Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/265108/Gau-8509.inp" -scrdir="/scratch/webmo-13362/265108/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8510. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 29-May-2018 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ----------------------- C4H6O2 Cs vinyl acetate ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 4 B7 5 A6 6 D5 0 O 2 B8 1 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.50204 B2 1.36973 B3 1.38375 B4 1.32244 B5 1.08058 B6 1.08221 B7 1.08086 B8 1.20083 B9 1.08672 B10 1.09169 B11 1.09169 A1 110.23107 A2 118.11158 A3 120.08299 A4 119.50603 A5 121.86489 A6 125.34098 A7 126.11031 A8 109.44023 A9 109.90151 A10 109.90151 D1 180. D2 180. D3 180. D4 0. D5 0. D6 180. D7 180. D8 -58.9864 D9 58.9864 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 1.502042 3 8 0 1.285224 0.000000 1.975704 4 6 0 1.474947 0.000000 3.346387 5 6 0 2.699336 0.000000 3.846113 6 1 0 2.836706 0.000000 4.917930 7 1 0 3.575612 0.000000 3.211034 8 1 0 0.562922 0.000000 3.926439 9 8 0 -0.970128 0.000000 2.209739 10 1 0 -1.024768 0.000000 -0.361687 11 1 0 0.528893 0.879753 -0.371617 12 1 0 0.528893 -0.879753 -0.371617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502042 0.000000 3 O 2.356948 1.369728 0.000000 4 C 3.657017 2.361584 1.383752 0.000000 5 C 4.698829 3.575064 2.344812 1.322443 0.000000 6 H 5.677406 4.440179 3.326228 2.079456 1.080585 7 H 4.805803 3.963036 2.602291 2.105022 1.082214 8 H 3.966586 2.488892 2.080165 1.080856 2.137923 9 O 2.413316 1.200826 2.267462 2.696360 4.017796 10 H 1.086723 2.126884 3.286252 4.471955 5.619121 11 H 1.091693 2.136420 2.618380 3.936056 4.824317 12 H 1.091693 2.136420 2.618380 3.936056 4.824317 6 7 8 9 10 6 H 0.000000 7 H 1.859967 0.000000 8 H 2.480554 3.096467 0.000000 9 O 4.671861 4.654712 2.301587 0.000000 10 H 6.541050 5.824760 4.572612 2.572006 0.000000 11 H 5.837746 4.784542 4.387301 3.111981 1.785477 12 H 5.837746 4.784542 4.387301 3.111981 1.785477 11 12 11 H 0.000000 12 H 1.759506 0.000000 Stoichiometry C4H6O2 Framework group CS[SG(C4H4O2),X(H2)] Deg. of freedom 20 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 -2.215802 -0.255493 0.000000 2 6 0 -0.752941 -0.596327 0.000000 3 8 0 0.000000 0.547891 0.000000 4 6 0 1.377980 0.421638 0.000000 5 6 0 2.142501 1.500694 0.000000 6 1 0 3.217531 1.391271 0.000000 7 1 0 1.722827 2.498221 0.000000 8 1 0 1.735950 -0.598218 0.000000 9 8 0 -0.283840 -1.701735 0.000000 10 1 0 -2.800588 -1.171457 0.000000 11 1 0 -2.457712 0.343930 0.879753 12 1 0 -2.457712 0.343930 -0.879753 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4211509 2.2327490 1.8253212 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+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 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 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 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 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 152 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1358151946 Hartrees. NAtoms= 12 NActive= 12 NUniq= 11 SFac= 1.19D+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= 198 RedAO= T EigKep= 2.77D-05 NBF= 140 58 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 140 58 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574920611 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19094 -19.12776 -10.31848 -10.23829 -10.19140 Alpha occ. eigenvalues -- -10.17317 -1.12895 -1.04505 -0.80315 -0.75364 Alpha occ. eigenvalues -- -0.64163 -0.57355 -0.51405 -0.49192 -0.49150 Alpha occ. eigenvalues -- -0.44813 -0.42856 -0.41930 -0.41863 -0.37324 Alpha occ. eigenvalues -- -0.36584 -0.29803 -0.26433 Alpha virt. eigenvalues -- -0.02898 0.00202 0.01372 0.02221 0.03418 Alpha virt. eigenvalues -- 0.04443 0.04535 0.05195 0.07126 0.07127 Alpha virt. eigenvalues -- 0.08413 0.09996 0.10960 0.11589 0.12983 Alpha virt. eigenvalues -- 0.13078 0.14279 0.15582 0.16744 0.17971 Alpha virt. eigenvalues -- 0.19785 0.20051 0.21446 0.22264 0.22742 Alpha virt. eigenvalues -- 0.22848 0.24992 0.26680 0.27846 0.29893 Alpha virt. eigenvalues -- 0.30016 0.30522 0.32437 0.34030 0.37961 Alpha virt. eigenvalues -- 0.40122 0.40496 0.44267 0.45239 0.46869 Alpha virt. eigenvalues -- 0.48791 0.50031 0.50333 0.53191 0.55277 Alpha virt. eigenvalues -- 0.57354 0.59909 0.61001 0.61415 0.64109 Alpha virt. eigenvalues -- 0.65107 0.66265 0.66827 0.67843 0.70437 Alpha virt. eigenvalues -- 0.73048 0.74377 0.76964 0.79850 0.81101 Alpha virt. eigenvalues -- 0.84066 0.84866 0.87152 0.87292 0.93774 Alpha virt. eigenvalues -- 0.97471 0.99056 1.00006 1.06184 1.06863 Alpha virt. eigenvalues -- 1.07382 1.10662 1.13764 1.16953 1.17166 Alpha virt. eigenvalues -- 1.18716 1.20194 1.21650 1.26239 1.32318 Alpha virt. eigenvalues -- 1.33375 1.38779 1.43128 1.45271 1.48299 Alpha virt. eigenvalues -- 1.52980 1.60491 1.62280 1.64994 1.67173 Alpha virt. eigenvalues -- 1.70319 1.70790 1.72383 1.79012 1.84260 Alpha virt. eigenvalues -- 1.90851 1.94185 1.99116 2.01088 2.01482 Alpha virt. eigenvalues -- 2.11226 2.12313 2.20178 2.22033 2.22787 Alpha virt. eigenvalues -- 2.31062 2.32261 2.35689 2.35711 2.37611 Alpha virt. eigenvalues -- 2.45614 2.53756 2.55521 2.58210 2.61399 Alpha virt. eigenvalues -- 2.65045 2.70441 2.71910 2.75152 2.78882 Alpha virt. eigenvalues -- 2.82851 2.84243 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0.00643 104 7D 0 0.00140 105 7D+1 0.03007 106 7D-1 0.00755 107 7D+2 0.03811 108 7D-2 0.03087 109 5 C 1S 1.10319 110 2S 0.88534 111 2PX 0.23734 112 2PY 0.24250 113 2PZ 0.18246 114 3S 0.76638 115 3PX 0.49620 116 3PY 0.50058 117 3PZ 0.43208 118 4S 0.44559 119 4PX 0.25175 120 4PY 0.20741 121 4PZ 0.38825 122 5S 0.12776 123 5PX 0.01337 124 5PY 0.01816 125 5PZ 0.03214 126 6D 0 0.00162 127 6D+1 0.00065 128 6D-1 0.00135 129 6D+2 0.00385 130 6D-2 0.00477 131 7D 0 0.00084 132 7D+1 0.00383 133 7D-1 0.00746 134 7D+2 0.00462 135 7D-2 0.00241 136 6 H 1S 0.27803 137 2S 0.51558 138 3S 0.07757 139 4PX 0.01713 140 4PY 0.00352 141 4PZ 0.00694 142 7 H 1S 0.27725 143 2S 0.51396 144 3S 0.08127 145 4PX 0.00559 146 4PY 0.01528 147 4PZ 0.00642 148 8 H 1S 0.27776 149 2S 0.49369 150 3S 0.05644 151 4PX 0.00474 152 4PY 0.01839 153 4PZ 0.00576 154 9 O 1S 1.08393 155 2S 0.90903 156 2PX 0.37171 157 2PY 0.31877 158 2PZ 0.28235 159 3S 1.01305 160 3PX 0.75004 161 3PY 0.66320 162 3PZ 0.59883 163 4S 0.89869 164 4PX 0.55210 165 4PY 0.37417 166 4PZ 0.48965 167 5S 0.05344 168 5PX 0.02683 169 5PY 0.01132 170 5PZ 0.02098 171 6D 0 0.00052 172 6D+1 0.00012 173 6D-1 0.00067 174 6D+2 0.00115 175 6D-2 0.00112 176 7D 0 0.00173 177 7D+1 0.00189 178 7D-1 0.01142 179 7D+2 0.00715 180 7D-2 0.00696 181 10 H 1S 0.27870 182 2S 0.48797 183 3S 0.05808 184 4PX 0.00781 185 4PY 0.01243 186 4PZ 0.00495 187 11 H 1S 0.27531 188 2S 0.48904 189 3S 0.06427 190 4PX 0.00520 191 4PY 0.00830 192 4PZ 0.01164 193 12 H 1S 0.27531 194 2S 0.48904 195 3S 0.06427 196 4PX 0.00520 197 4PY 0.00830 198 4PZ 0.01164 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.401078 0.005848 -0.110735 -0.083788 0.004706 0.000414 2 C 0.005848 4.959009 0.206047 -0.081593 0.003643 0.000964 3 O -0.110735 0.206047 8.296003 0.165544 -0.056390 0.008372 4 C -0.083788 -0.081593 0.165544 4.879586 0.535363 -0.035740 5 C 0.004706 0.003643 -0.056390 0.535363 5.109981 0.399613 6 H 0.000414 0.000964 0.008372 -0.035740 0.399613 0.566528 7 H -0.000349 0.002614 -0.003465 -0.014839 0.388296 -0.035421 8 H 0.002663 0.010470 -0.060658 0.424239 -0.048327 -0.006440 9 O 0.023246 0.389477 -0.073668 -0.043173 0.022995 0.000487 10 H 0.480587 -0.098928 0.007112 -0.003415 -0.000505 -0.000001 11 H 0.381435 -0.016192 0.000754 0.000457 0.001267 -0.000002 12 H 0.381435 -0.016192 0.000754 0.000457 0.001267 -0.000002 7 8 9 10 11 12 1 C -0.000349 0.002663 0.023246 0.480587 0.381435 0.381435 2 C 0.002614 0.010470 0.389477 -0.098928 -0.016192 -0.016192 3 O -0.003465 -0.060658 -0.073668 0.007112 0.000754 0.000754 4 C -0.014839 0.424239 -0.043173 -0.003415 0.000457 0.000457 5 C 0.388296 -0.048327 0.022995 -0.000505 0.001267 0.001267 6 H -0.035421 -0.006440 0.000487 -0.000001 -0.000002 -0.000002 7 H 0.557261 0.005970 -0.000319 0.000003 0.000004 0.000004 8 H 0.005970 0.533232 -0.004353 0.000093 -0.000050 -0.000050 9 O -0.000319 -0.004353 8.134296 0.001510 0.000166 0.000166 10 H 0.000003 0.000093 0.001510 0.512126 -0.024321 -0.024321 11 H 0.000004 -0.000050 0.000166 -0.024321 0.535769 -0.025524 12 H 0.000004 -0.000050 0.000166 -0.024321 -0.025524 0.535769 Mulliken charges: 1 1 C -0.486539 2 C 0.634833 3 O -0.379670 4 C 0.256902 5 C -0.361909 6 H 0.101228 7 H 0.100240 8 H 0.143211 9 O -0.450829 10 H 0.150059 11 H 0.146237 12 H 0.146237 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044006 2 C 0.634833 3 O -0.379670 4 C 0.400113 5 C -0.160442 9 O -0.450829 Electronic spatial extent (au): = 661.1102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8664 Y= 1.6348 Z= 0.0000 Tot= 1.8502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.9998 YY= -40.1784 ZZ= -36.8162 XY= 0.5339 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3317 YY= -4.8469 ZZ= -1.4848 XY= 0.5339 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4251 YYY= 10.5213 ZZZ= 0.0000 XYY= 2.3439 XXY= -1.4983 XXZ= 0.0000 XZZ= -6.1953 YZZ= -3.1057 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.6040 YYYY= -285.1108 ZZZZ= -45.4706 XXXY= -91.6840 XXXZ= 0.0000 YYYX= -99.3441 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -132.5307 XXZZ= -108.4187 YYZZ= -57.1297 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -40.7514 N-N= 2.261358151946D+02 E-N=-1.169508689899D+03 KE= 3.054072813436D+02 Symmetry A' KE= 2.928571287673D+02 Symmetry A" KE= 1.255015257629D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.190941 29.127067 2 O -19.127763 29.127123 3 O -10.318485 15.958509 4 O -10.238285 15.955444 5 O -10.191400 15.953206 6 O -10.173174 15.952132 7 O -1.128948 2.534732 8 O -1.045053 2.855426 9 O -0.803152 1.691286 10 O -0.753640 1.547808 11 O -0.641631 1.832044 12 O -0.573552 1.520948 13 O -0.514049 1.805688 14 O -0.491918 1.439888 15 O -0.491496 1.918704 16 O -0.448127 1.490654 17 O -0.428558 1.409459 18 O -0.419299 1.362211 19 O -0.418631 1.373128 20 O -0.373239 1.953599 21 O -0.365836 1.967144 22 O -0.298028 2.421608 23 O -0.264334 1.505833 24 V -0.028980 1.585539 25 V 0.002020 0.370933 26 V 0.013716 1.585221 27 V 0.022215 0.292470 28 V 0.034177 0.284886 29 V 0.044432 0.252739 30 V 0.045349 0.283635 31 V 0.051946 0.264932 32 V 0.071260 0.431245 33 V 0.071275 0.277778 34 V 0.084128 0.300527 35 V 0.099958 0.562449 36 V 0.109598 0.478179 37 V 0.115892 0.479687 38 V 0.129835 0.788499 39 V 0.130780 0.540442 40 V 0.142793 0.823064 41 V 0.155824 0.582925 42 V 0.167442 0.420724 43 V 0.179707 0.598464 44 V 0.197849 1.337335 45 V 0.200514 0.563308 46 V 0.214464 0.945605 47 V 0.222643 1.270061 48 V 0.227423 0.681675 49 V 0.228476 0.658369 50 V 0.249920 1.061756 51 V 0.266805 0.687111 52 V 0.278461 0.655978 53 V 0.298933 1.046769 54 V 0.300157 1.119541 55 V 0.305225 2.005603 56 V 0.324373 0.913549 57 V 0.340296 0.875035 58 V 0.379608 1.150471 59 V 0.401221 0.845313 60 V 0.404963 0.878309 61 V 0.442673 1.463186 62 V 0.452392 1.347441 63 V 0.468691 1.381863 64 V 0.487914 1.513017 65 V 0.500308 1.191929 66 V 0.503326 1.754411 67 V 0.531914 1.535460 68 V 0.552772 1.464475 69 V 0.573544 1.494587 70 V 0.599093 1.531692 71 V 0.610009 2.096929 72 V 0.614155 1.234849 73 V 0.641088 1.927441 74 V 0.651071 1.742233 75 V 0.662645 1.600170 76 V 0.668267 1.427225 77 V 0.678429 1.990570 78 V 0.704373 1.982960 79 V 0.730481 1.382186 80 V 0.743766 1.977673 81 V 0.769640 1.860332 82 V 0.798501 2.107181 83 V 0.811005 1.548761 84 V 0.840658 1.702774 85 V 0.848660 1.695920 86 V 0.871519 1.708504 87 V 0.872923 1.766719 88 V 0.937737 1.733834 89 V 0.974714 1.894962 90 V 0.990556 1.860304 91 V 1.000064 1.882254 92 V 1.061844 1.924718 93 V 1.068634 1.915918 94 V 1.073817 1.962591 95 V 1.106623 2.222410 96 V 1.137637 2.191288 97 V 1.169534 2.082551 98 V 1.171655 2.531368 99 V 1.187162 2.505718 100 V 1.201941 2.270118 101 V 1.216496 1.985794 102 V 1.262392 2.366484 103 V 1.323176 2.559922 104 V 1.333748 2.214046 105 V 1.387791 2.738668 106 V 1.431277 2.094491 107 V 1.452712 2.829863 108 V 1.482987 3.011702 109 V 1.529804 2.387595 110 V 1.604908 3.118569 111 V 1.622805 3.710668 112 V 1.649943 2.365133 113 V 1.671728 3.286653 114 V 1.703186 2.387362 115 V 1.707900 3.056249 116 V 1.723831 2.613210 117 V 1.790118 2.668892 118 V 1.842597 2.786209 119 V 1.908505 3.452585 120 V 1.941848 2.867062 121 V 1.991165 3.202542 122 V 2.010881 3.461449 123 V 2.014824 3.088446 124 V 2.112262 3.386225 125 V 2.123131 2.945151 126 V 2.201781 3.849143 127 V 2.220329 3.606739 128 V 2.227866 3.798171 129 V 2.310616 4.382347 130 V 2.322607 4.073041 131 V 2.356887 3.729633 132 V 2.357109 3.205666 133 V 2.376111 4.144507 134 V 2.456144 3.415630 135 V 2.537564 3.956245 136 V 2.555205 4.001264 137 V 2.582102 4.029888 138 V 2.613990 4.255226 139 V 2.650451 4.049703 140 V 2.704409 4.126427 141 V 2.719105 6.193578 142 V 2.751516 4.123753 143 V 2.788816 4.408393 144 V 2.828515 4.635065 145 V 2.842429 5.953841 146 V 2.876184 6.286250 147 V 3.033172 4.889177 148 V 3.042408 4.710670 149 V 3.083094 5.173069 150 V 3.181778 5.806962 151 V 3.191965 5.793282 152 V 3.233888 4.993745 153 V 3.247054 6.042859 154 V 3.292722 5.056033 155 V 3.293286 5.997311 156 V 3.348342 5.924101 157 V 3.361519 5.201783 158 V 3.383012 5.142782 159 V 3.411022 6.192713 160 V 3.449300 5.919394 161 V 3.464938 5.250030 162 V 3.473472 5.756344 163 V 3.521025 6.107230 164 V 3.627206 6.440607 165 V 3.670038 6.214028 166 V 3.673098 5.455927 167 V 3.701786 6.244473 168 V 3.738537 6.046813 169 V 3.866076 6.265922 170 V 3.919325 6.268389 171 V 4.007494 6.373563 172 V 4.185098 6.426952 173 V 4.187134 6.240509 174 V 4.258759 6.530481 175 V 4.378298 7.449619 176 V 4.822585 7.562454 177 V 4.965964 11.781216 178 V 5.044005 11.800643 179 V 5.248472 11.855860 180 V 5.383978 11.735911 181 V 5.842788 12.204430 182 V 6.097318 12.220223 183 V 6.754332 10.187795 184 V 6.860398 10.304087 185 V 6.882338 10.343848 186 V 6.960860 10.410046 187 V 7.019941 10.500226 188 V 7.094733 10.523176 189 V 7.203062 10.661727 190 V 7.238020 10.691833 191 V 7.465668 10.965580 192 V 7.481917 10.995218 193 V 23.813397 60.322249 194 V 23.971804 60.366892 195 V 24.092658 60.465694 196 V 24.152383 60.453073 197 V 49.970437 123.693488 198 V 49.990924 123.686787 Total kinetic energy from orbitals= 3.054072813436D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/265108/Gau-8510.EIn" output file "/scratch/webmo-13362/265108/Gau-8510.EOu" message file "/scratch/webmo-13362/265108/Gau-8510.EMs" fchk file "/scratch/webmo-13362/265108/Gau-8510.EFC" mat. el file "/scratch/webmo-13362/265108/Gau-8510.EUF" Writing Wrt12E file "/scratch/webmo-13362/265108/Gau-8510.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 19701 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C4H6O2 Cs vinyl acetate NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.19128 2 C 1 s Val( 2s) 1.12635 -0.20836 3 C 1 s Ryd( 3s) 0.00037 1.58829 4 C 1 s Ryd( 4s) 0.00009 3.82665 5 C 1 s Ryd( 5s) 0.00000 18.14703 6 C 1 px Val( 2p) 1.08850 -0.11481 7 C 1 px Ryd( 3p) 0.00108 0.62275 8 C 1 px Ryd( 4p) 0.00014 1.79091 9 C 1 px Ryd( 5p) 0.00004 2.44946 10 C 1 py Val( 2p) 1.22569 -0.12109 11 C 1 py Ryd( 3p) 0.00219 0.61606 12 C 1 py Ryd( 4p) 0.00005 1.34207 13 C 1 py Ryd( 5p) 0.00001 2.38973 14 C 1 pz Val( 2p) 1.22044 -0.12820 15 C 1 pz Ryd( 3p) 0.00035 0.52245 16 C 1 pz Ryd( 4p) 0.00004 1.18705 17 C 1 pz Ryd( 5p) 0.00000 2.26146 18 C 1 dxy Ryd( 3d) 0.00083 1.65468 19 C 1 dxy Ryd( 4d) 0.00008 3.29002 20 C 1 dxz Ryd( 3d) 0.00018 1.36177 21 C 1 dxz Ryd( 4d) 0.00006 2.97149 22 C 1 dyz Ryd( 3d) 0.00166 1.60672 23 C 1 dyz Ryd( 4d) 0.00003 3.25460 24 C 1 dx2y2 Ryd( 3d) 0.00211 1.80654 25 C 1 dx2y2 Ryd( 4d) 0.00007 3.27650 26 C 1 dz2 Ryd( 3d) 0.00131 1.69207 27 C 1 dz2 Ryd( 4d) 0.00002 3.29021 28 C 2 s Cor( 1s) 1.99999 -10.31837 29 C 2 s Val( 2s) 0.78627 -0.10885 30 C 2 s Ryd( 3s) 0.00372 0.92148 31 C 2 s Ryd( 4s) 0.00016 2.40248 32 C 2 s Ryd( 5s) 0.00004 19.99722 33 C 2 px Val( 2p) 0.89632 -0.04985 34 C 2 px Ryd( 3p) 0.00517 1.52219 35 C 2 px Ryd( 4p) 0.00045 1.22938 36 C 2 px Ryd( 5p) 0.00011 2.49166 37 C 2 py Val( 2p) 0.70597 0.03738 38 C 2 py Ryd( 3p) 0.01806 1.04808 39 C 2 py Ryd( 4p) 0.00034 0.73342 40 C 2 py Ryd( 5p) 0.00008 2.56638 41 C 2 pz Val( 2p) 0.74934 -0.14293 42 C 2 pz Ryd( 3p) 0.00145 0.77749 43 C 2 pz Ryd( 5p) 0.00016 0.42153 44 C 2 pz Ryd( 4p) 0.00017 2.25557 45 C 2 dxy Ryd( 3d) 0.00271 2.89817 46 C 2 dxy Ryd( 4d) 0.00009 3.06119 47 C 2 dxz Ryd( 3d) 0.00071 2.33972 48 C 2 dxz Ryd( 4d) 0.00003 2.23070 49 C 2 dyz Ryd( 3d) 0.00223 2.49392 50 C 2 dyz Ryd( 4d) 0.00012 2.28363 51 C 2 dx2y2 Ryd( 3d) 0.00217 2.89873 52 C 2 dx2y2 Ryd( 4d) 0.00015 3.21922 53 C 2 dz2 Ryd( 3d) 0.00037 2.64144 54 C 2 dz2 Ryd( 4d) 0.00012 2.74166 55 O 3 s Cor( 1s) 1.99999 -19.19086 56 O 3 s Val( 2s) 1.61878 -0.74753 57 O 3 s Ryd( 3s) 0.00190 1.70701 58 O 3 s Ryd( 4s) 0.00040 1.45635 59 O 3 s Ryd( 5s) 0.00000 49.04322 60 O 3 px Val( 2p) 1.46149 -0.33239 61 O 3 px Ryd( 3p) 0.00228 1.01575 62 O 3 px Ryd( 4p) 0.00033 1.18503 63 O 3 px Ryd( 5p) 0.00001 5.10473 64 O 3 py Val( 2p) 1.69432 -0.35390 65 O 3 py Ryd( 3p) 0.00583 0.67645 66 O 3 py Ryd( 4p) 0.00030 1.02346 67 O 3 py Ryd( 5p) 0.00002 5.17062 68 O 3 pz Val( 2p) 1.76375 -0.34705 69 O 3 pz Ryd( 3p) 0.00250 0.45914 70 O 3 pz Ryd( 4p) 0.00014 0.89731 71 O 3 pz Ryd( 5p) 0.00000 4.89107 72 O 3 dxy Ryd( 3d) 0.00300 2.16467 73 O 3 dxy Ryd( 4d) 0.00007 7.16328 74 O 3 dxz Ryd( 3d) 0.00046 1.73158 75 O 3 dxz Ryd( 4d) 0.00003 6.90581 76 O 3 dyz Ryd( 3d) 0.00265 1.67835 77 O 3 dyz Ryd( 4d) 0.00001 6.84889 78 O 3 dx2y2 Ryd( 3d) 0.00357 2.26129 79 O 3 dx2y2 Ryd( 4d) 0.00004 7.19258 80 O 3 dz2 Ryd( 3d) 0.00224 1.87362 81 O 3 dz2 Ryd( 4d) 0.00000 6.94449 82 C 4 s Cor( 1s) 1.99998 -10.23816 83 C 4 s Val( 2s) 0.94622 -0.14215 84 C 4 s Ryd( 3s) 0.00495 0.99003 85 C 4 s Ryd( 4s) 0.00009 2.78098 86 C 4 s Ryd( 5s) 0.00001 20.70834 87 C 4 px Val( 2p) 0.73163 -0.01164 88 C 4 px Ryd( 3p) 0.00461 1.05951 89 C 4 px Ryd( 4p) 0.00013 1.31781 90 C 4 px Ryd( 5p) 0.00012 2.69729 91 C 4 py Val( 2p) 1.17519 -0.06593 92 C 4 py Ryd( 3p) 0.00441 1.34476 93 C 4 py Ryd( 4p) 0.00036 1.32286 94 C 4 py Ryd( 5p) 0.00014 2.79263 95 C 4 pz Val( 2p) 0.99162 -0.13762 96 C 4 pz Ryd( 3p) 0.00169 0.54250 97 C 4 pz Ryd( 4p) 0.00047 0.48193 98 C 4 pz Ryd( 5p) 0.00002 2.47475 99 C 4 dxy Ryd( 3d) 0.00117 2.92084 100 C 4 dxy Ryd( 4d) 0.00016 3.22724 101 C 4 dxz Ryd( 3d) 0.00089 2.14765 102 C 4 dxz Ryd( 4d) 0.00003 2.25142 103 C 4 dyz Ryd( 3d) 0.00035 2.07389 104 C 4 dyz Ryd( 4d) 0.00005 2.22058 105 C 4 dx2y2 Ryd( 3d) 0.00148 2.73637 106 C 4 dx2y2 Ryd( 4d) 0.00018 3.00392 107 C 4 dz2 Ryd( 3d) 0.00067 2.46709 108 C 4 dz2 Ryd( 4d) 0.00010 2.78732 109 C 5 s Cor( 1s) 1.99999 -10.17308 110 C 5 s Val( 2s) 1.05697 -0.15037 111 C 5 s Ryd( 3s) 0.00198 1.41888 112 C 5 s Ryd( 4s) 0.00002 18.25809 113 C 5 s Ryd( 5s) 0.00000 1.35517 114 C 5 px Val( 2p) 1.16079 -0.05484 115 C 5 px Ryd( 3p) 0.00312 0.78774 116 C 5 px Ryd( 4p) 0.00014 1.61916 117 C 5 px Ryd( 5p) 0.00003 2.22800 118 C 5 py Val( 2p) 1.13899 -0.05319 119 C 5 py Ryd( 3p) 0.00206 0.74511 120 C 5 py Ryd( 4p) 0.00016 1.76494 121 C 5 py Ryd( 5p) 0.00005 2.30651 122 C 5 pz Val( 2p) 1.06213 -0.12952 123 C 5 pz Ryd( 3p) 0.00238 0.45593 124 C 5 pz Ryd( 4p) 0.00012 1.13936 125 C 5 pz Ryd( 5p) 0.00000 1.88490 126 C 5 dxy Ryd( 3d) 0.00192 2.42003 127 C 5 dxy Ryd( 4d) 0.00005 3.37190 128 C 5 dxz Ryd( 3d) 0.00019 1.42616 129 C 5 dxz Ryd( 4d) 0.00001 2.69142 130 C 5 dyz Ryd( 3d) 0.00064 1.49934 131 C 5 dyz Ryd( 4d) 0.00001 2.73243 132 C 5 dx2y2 Ryd( 3d) 0.00067 2.14912 133 C 5 dx2y2 Ryd( 4d) 0.00015 3.15003 134 C 5 dz2 Ryd( 3d) 0.00123 1.89083 135 C 5 dz2 Ryd( 4d) 0.00004 3.09337 136 H 6 s Val( 1s) 0.79266 0.04683 137 H 6 s Ryd( 2s) 0.00045 0.42016 138 H 6 s Ryd( 3s) 0.00008 2.31132 139 H 6 px Ryd( 2p) 0.00054 2.56028 140 H 6 py Ryd( 2p) 0.00006 2.04668 141 H 6 pz Ryd( 2p) 0.00018 1.75024 142 H 7 s Val( 1s) 0.79586 0.04726 143 H 7 s Ryd( 2s) 0.00156 0.46113 144 H 7 s Ryd( 3s) 0.00009 2.25049 145 H 7 px Ryd( 2p) 0.00016 2.11132 146 H 7 py Ryd( 2p) 0.00045 2.49100 147 H 7 pz Ryd( 2p) 0.00014 1.75506 148 H 8 s Val( 1s) 0.79195 0.04593 149 H 8 s Ryd( 2s) 0.00160 0.53678 150 H 8 s Ryd( 3s) 0.00018 2.29804 151 H 8 px Ryd( 2p) 0.00017 2.16435 152 H 8 py Ryd( 2p) 0.00070 2.57632 153 H 8 pz Ryd( 2p) 0.00013 1.75610 154 O 9 s Cor( 1s) 1.99999 -19.12701 155 O 9 s Val( 2s) 1.70168 -0.68260 156 O 9 s Ryd( 3s) 0.00023 2.58974 157 O 9 s Ryd( 4s) 0.00003 1.35804 158 O 9 s Ryd( 5s) 0.00000 47.87755 159 O 9 px Val( 2p) 1.80245 -0.28122 160 O 9 px Ryd( 3p) 0.00266 0.70332 161 O 9 px Ryd( 4p) 0.00004 1.14705 162 O 9 px Ryd( 5p) 0.00001 5.29064 163 O 9 py Val( 2p) 1.61861 -0.29458 164 O 9 py Ryd( 3p) 0.00056 0.80079 165 O 9 py Ryd( 4p) 0.00017 1.10411 166 O 9 py Ryd( 5p) 0.00002 5.88308 167 O 9 pz Val( 2p) 1.44469 -0.26802 168 O 9 pz Ryd( 3p) 0.00100 0.52771 169 O 9 pz Ryd( 4p) 0.00003 0.97818 170 O 9 pz Ryd( 5p) 0.00001 4.90227 171 O 9 dxy Ryd( 3d) 0.00609 2.03763 172 O 9 dxy Ryd( 4d) 0.00003 7.07988 173 O 9 dxz Ryd( 3d) 0.00087 1.59097 174 O 9 dxz Ryd( 4d) 0.00001 6.79571 175 O 9 dyz Ryd( 3d) 0.00475 1.73919 176 O 9 dyz Ryd( 4d) 0.00001 6.95295 177 O 9 dx2y2 Ryd( 3d) 0.00627 2.01564 178 O 9 dx2y2 Ryd( 4d) 0.00004 7.08890 179 O 9 dz2 Ryd( 3d) 0.00222 1.79031 180 O 9 dz2 Ryd( 4d) 0.00000 6.90927 181 H 10 s Val( 1s) 0.77118 0.04033 182 H 10 s Ryd( 2s) 0.00059 0.46680 183 H 10 s Ryd( 3s) 0.00006 2.29179 184 H 10 px Ryd( 2p) 0.00013 2.11924 185 H 10 py Ryd( 2p) 0.00030 2.32196 186 H 10 pz Ryd( 2p) 0.00002 1.85001 187 H 11 s Val( 1s) 0.76644 0.02796 188 H 11 s Ryd( 2s) 0.00068 0.53938 189 H 11 s Ryd( 3s) 0.00008 2.21723 190 H 11 px Ryd( 2p) 0.00010 1.95953 191 H 11 py Ryd( 2p) 0.00014 2.06234 192 H 11 pz Ryd( 2p) 0.00023 2.28785 193 H 12 s Val( 1s) 0.76644 0.02796 194 H 12 s Ryd( 2s) 0.00068 0.53938 195 H 12 s Ryd( 3s) 0.00008 2.21723 196 H 12 px Ryd( 2p) 0.00010 1.95953 197 H 12 py Ryd( 2p) 0.00014 2.06234 198 H 12 pz Ryd( 2p) 0.00023 2.28785 Population inversion found on atom C 2 Population inversion found on atom O 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom O 9 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.67171 1.99999 4.66099 0.01073 6.67171 C 2 0.82349 1.99999 3.13791 0.03862 5.17651 O 3 -0.56412 1.99999 6.53833 0.02580 8.56412 C 4 0.13328 1.99998 3.84465 0.02209 5.86672 C 5 -0.43383 1.99999 4.41887 0.01497 6.43383 H 6 0.20603 0.00000 0.79266 0.00131 0.79397 H 7 0.20173 0.00000 0.79586 0.00241 0.79827 H 8 0.20525 0.00000 0.79195 0.00279 0.79475 O 9 -0.59245 1.99999 6.56743 0.02503 8.59245 H 10 0.22771 0.00000 0.77118 0.00111 0.77229 H 11 0.23232 0.00000 0.76644 0.00124 0.76768 H 12 0.23232 0.00000 0.76644 0.00124 0.76768 ==================================================================== * Total * 0.00000 11.99993 33.85271 0.14735 46.00000 Natural Population --------------------------------------------------------- Core 11.99993 ( 99.9994% of 12) Valence 33.85271 ( 99.5668% of 34) Natural Minimal Basis 45.85265 ( 99.6797% of 46) Natural Rydberg Basis 0.14735 ( 0.3203% of 46) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.13)2p( 3.53)3d( 0.01) C 2 [core]2s( 0.79)2p( 2.35)3p( 0.02)3d( 0.01) O 3 [core]2s( 1.62)2p( 4.92)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.95)2p( 2.90)3p( 0.01) C 5 [core]2s( 1.06)2p( 3.36)3p( 0.01) H 6 1s( 0.79) H 7 1s( 0.80) H 8 1s( 0.79) O 9 [core]2s( 1.70)2p( 4.87)3d( 0.02) H 10 1s( 0.77) H 11 1s( 0.77) H 12 1s( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 43.77924 2.22076 6 11 0 6 4 4 2 2 1.88 44.63889 1.36111 6 12 0 5 3 3 3 2 1.86 44.63889 1.36111 6 12 0 5 3 3 4 2 1.84 45.35776 0.64224 6 13 0 4 1 2 5 2 1.82 45.35776 0.64224 6 13 0 4 1 2 6 2 1.76 45.35776 0.64224 6 13 0 4 0 2 7 2 1.46 45.35776 0.64224 6 13 0 4 0 2 8 2 1.45 44.81709 1.18291 6 12 0 5 0 2 9 2 1.44 44.81709 1.18291 6 12 0 5 0 2 10 2 1.43 44.81709 1.18291 6 12 0 5 0 2 11 2 1.42 44.22243 1.77757 6 11 0 6 0 2 12 2 1.40 44.22243 1.77757 6 11 0 6 0 2 13 2 1.84 45.35776 0.64224 6 13 0 4 1 2 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 11.99993 ( 99.999% of 12) Valence Lewis 33.35783 ( 98.111% of 34) ================== ============================= Total Lewis 45.35776 ( 98.604% of 46) ----------------------------------------------------- Valence non-Lewis 0.56491 ( 1.228% of 46) Rydberg non-Lewis 0.07732 ( 0.168% of 46) ================== ============================= Total non-Lewis 0.64224 ( 1.396% of 46) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 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 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 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 0.0000 0.0000 3. (1.99999) CR ( 1) O 3 s(100.00%) 1.0000 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 0.0000 0.0000 4. (1.99998) CR ( 1) C 4 s(100.00%) 1.0000 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 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 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 0.0000 0.0000 6. (1.99999) CR ( 1) O 9 s(100.00%) 1.0000 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 0.0000 0.0000 7. (1.96518) LP ( 1) O 3 s( 36.87%)p 1.71( 63.02%)d 0.00( 0.11%) 0.0000 0.6071 0.0110 0.0057 0.0000 -0.3548 -0.0039 -0.0008 -0.0009 0.7100 0.0117 -0.0053 0.0016 0.0000 0.0000 0.0000 0.0000 0.0227 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0203 -0.0017 0.0137 -0.0001 8. (1.76655) LP ( 2) O 3 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0008 -0.0047 -0.0012 0.0000 0.0000 0.0105 0.0001 -0.0381 0.0015 0.0000 0.0000 0.0000 0.0000 9. (1.97845) LP ( 1) O 9 s( 58.38%)p 0.71( 41.53%)d 0.00( 0.10%) 0.0000 0.7640 0.0043 0.0001 -0.0002 0.2506 -0.0026 0.0021 0.0013 -0.5937 0.0011 0.0020 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0179 0.0002 0.0000 0.0000 0.0000 0.0000 0.0194 0.0000 0.0168 0.0004 10. (1.84415) LP ( 2) O 9 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0061 -0.0023 0.0013 0.0003 -0.9226 -0.0138 -0.0024 0.0004 -0.3815 -0.0040 -0.0023 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0398 0.0012 0.0000 0.0000 0.0000 0.0000 0.0375 -0.0013 0.0014 -0.0003 11. (1.98438) BD ( 1) C 1- C 2 ( 50.46%) 0.7104* C 1 s( 27.22%)p 2.67( 72.60%)d 0.01( 0.19%) 0.0000 0.5216 -0.0113 -0.0038 0.0002 0.8301 -0.0137 -0.0080 0.0015 -0.1912 0.0030 0.0005 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0139 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0367 -0.0024 -0.0181 -0.0011 ( 49.54%) 0.7038* C 2 s( 38.94%)p 1.57( 61.01%)d 0.00( 0.05%) 0.0000 0.6236 -0.0214 -0.0013 0.0015 -0.7658 0.0155 -0.0099 -0.0039 0.1527 -0.0053 0.0044 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0184 -0.0008 -0.0038 0.0007 12. (1.98680) BD ( 1) C 1- H 10 ( 61.28%) 0.7828* C 1 s( 24.90%)p 3.01( 75.02%)d 0.00( 0.08%) 0.0000 0.4990 0.0041 0.0011 0.0004 -0.4789 0.0083 -0.0022 0.0012 -0.7216 -0.0085 0.0012 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0181 0.0044 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.0013 -0.0168 -0.0008 ( 38.72%) 0.6223* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0000 -0.0003 0.0106 0.0173 0.0000 13. (1.97299) BD ( 1) C 1- H 11 ( 61.29%) 0.7829* C 1 s( 23.94%)p 3.17( 75.96%)d 0.00( 0.10%) 0.0000 0.4893 0.0020 0.0015 -0.0004 -0.1985 0.0105 -0.0039 0.0007 0.4699 0.0023 0.0005 0.0006 0.7066 0.0067 0.0025 -0.0005 -0.0039 -0.0009 -0.0004 -0.0041 0.0255 0.0015 -0.0065 -0.0012 0.0157 0.0019 ( 38.71%) 0.6221* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 -0.0002 0.0054 -0.0109 -0.0153 14. (1.97299) BD ( 1) C 1- H 12 ( 61.29%) 0.7829* C 1 s( 23.94%)p 3.17( 75.96%)d 0.00( 0.10%) 0.0000 0.4893 0.0020 0.0015 -0.0004 -0.1985 0.0105 -0.0039 0.0007 0.4699 0.0023 0.0005 0.0006 -0.7066 -0.0067 -0.0025 0.0005 -0.0039 -0.0009 0.0004 0.0041 -0.0255 -0.0015 -0.0065 -0.0012 0.0157 0.0019 ( 38.71%) 0.6221* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 -0.0002 0.0054 -0.0109 0.0153 15. (1.99195) BD ( 1) C 2- O 3 ( 30.27%) 0.5502* C 2 s( 26.25%)p 2.80( 73.56%)d 0.01( 0.18%) 0.0000 0.5123 -0.0057 -0.0026 -0.0014 0.5476 -0.0034 0.0075 0.0033 0.6589 0.0388 0.0019 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0371 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0105 0.0053 -0.0161 0.0070 ( 69.73%) 0.8351* O 3 s( 31.09%)p 2.21( 68.67%)d 0.01( 0.23%) 0.0000 0.5576 -0.0043 -0.0035 0.0000 -0.4454 0.0090 -0.0059 -0.0010 -0.6987 0.0028 -0.0052 0.0008 0.0000 0.0000 0.0000 0.0000 0.0262 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0315 -0.0011 -0.0257 0.0006 16. (1.99715) BD ( 1) C 2- O 9 ( 34.49%) 0.5873* C 2 s( 34.87%)p 1.86( 65.00%)d 0.00( 0.14%) 0.0000 0.5893 0.0364 0.0038 -0.0022 0.3339 0.0159 0.0011 0.0020 -0.7310 -0.0615 -0.0025 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0257 0.0059 0.0000 0.0000 0.0000 0.0000 -0.0185 0.0081 -0.0151 0.0067 ( 65.51%) 0.8094* O 9 s( 41.57%)p 1.39( 57.91%)d 0.01( 0.52%) 0.0000 0.6447 -0.0076 0.0000 0.0002 -0.2872 0.0076 0.0006 -0.0002 0.7045 -0.0149 -0.0014 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0431 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0461 -0.0014 -0.0353 -0.0008 17. (1.99096) BD ( 2) C 2- O 9 ( 30.35%) 0.5509* C 2 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0262 -0.0097 0.0142 0.0000 0.0000 0.0205 0.0033 -0.0417 -0.0034 0.0000 0.0000 0.0000 0.0000 ( 69.65%) 0.8346* O 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 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 -0.0101 -0.0020 -0.0023 0.0000 0.0000 -0.0227 -0.0004 0.0572 0.0008 0.0000 0.0000 0.0000 0.0000 18. (1.98961) BD ( 1) O 3- C 4 ( 69.59%) 0.8342* O 3 s( 32.00%)p 2.12( 67.80%)d 0.01( 0.20%) 0.0000 0.5654 -0.0152 -0.0024 0.0000 0.8200 -0.0099 0.0059 -0.0003 -0.0728 -0.0133 0.0009 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0231 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0292 0.0024 -0.0254 0.0005 ( 30.41%) 0.5514* C 4 s( 23.71%)p 3.21( 76.12%)d 0.01( 0.17%) 0.0000 0.4862 -0.0255 -0.0054 -0.0010 -0.8674 -0.0464 0.0067 0.0017 0.0781 0.0228 0.0026 -0.0034 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0059 0.0000 0.0000 0.0000 0.0000 0.0347 -0.0067 -0.0191 0.0042 19. (1.98930) BD ( 1) C 4- C 5 ( 50.92%) 0.7136* C 4 s( 43.56%)p 1.29( 56.35%)d 0.00( 0.10%) 0.0000 0.6591 -0.0342 0.0006 -0.0002 0.4251 0.0188 -0.0007 0.0008 0.6183 0.0114 -0.0050 0.0011 0.0000 0.0000 0.0000 0.0000 0.0222 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0143 -0.0011 -0.0155 -0.0038 ( 49.08%) 0.7006* C 5 s( 39.84%)p 1.50( 59.96%)d 0.00( 0.20%) 0.0000 0.6304 -0.0323 -0.0014 0.0000 -0.4549 -0.0233 0.0009 -0.0022 -0.6252 -0.0343 0.0016 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0347 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0093 0.0015 -0.0261 -0.0030 20. (1.98291) BD ( 2) C 4- C 5 ( 48.13%) 0.6937* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 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 -0.0398 -0.0198 0.0027 0.0000 0.0000 0.0146 0.0037 0.0176 -0.0030 0.0000 0.0000 0.0000 0.0000 ( 51.87%) 0.7202* C 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 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 0.9988 -0.0399 0.0084 -0.0005 0.0000 0.0000 -0.0123 -0.0025 -0.0241 0.0002 0.0000 0.0000 0.0000 0.0000 21. (1.98390) BD ( 1) C 4- H 8 ( 60.81%) 0.7798* C 4 s( 32.94%)p 2.03( 66.98%)d 0.00( 0.07%) 0.0000 0.5724 0.0424 0.0020 0.0005 0.2487 0.0082 0.0010 0.0011 -0.7795 0.0107 0.0127 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0135 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.0019 -0.0113 -0.0043 ( 39.19%) 0.6260* H 8 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0037 -0.0005 -0.0092 0.0271 0.0000 22. (1.97802) BD ( 1) C 5- H 6 ( 60.05%) 0.7749* C 5 s( 29.78%)p 2.35( 70.14%)d 0.00( 0.07%) 0.0000 0.5456 0.0137 0.0002 0.0000 0.8352 0.0050 -0.0022 -0.0017 -0.0596 0.0142 0.0058 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0186 -0.0044 -0.0152 -0.0014 ( 39.95%) 0.6321* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0000 -0.0001 -0.0238 0.0033 0.0000 23. (1.98256) BD ( 1) C 5- H 7 ( 60.10%) 0.7752* C 5 s( 30.39%)p 2.29( 69.54%)d 0.00( 0.07%) 0.0000 0.5510 0.0152 0.0010 -0.0001 -0.3054 0.0119 0.0071 -0.0017 0.7757 0.0123 -0.0033 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0194 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0096 0.0036 -0.0155 -0.0020 ( 39.90%) 0.6317* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0024 -0.0003 0.0103 -0.0218 0.0000 ---------------- non-Lewis ---------------------------------------------------- 24. (0.04967) BD*( 1) C 1- C 2 ( 49.54%) 0.7038* C 1 s( 27.22%)p 2.67( 72.60%)d 0.01( 0.19%) 0.0000 -0.5216 0.0113 0.0038 -0.0002 -0.8301 0.0137 0.0080 -0.0015 0.1912 -0.0030 -0.0005 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0139 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0367 0.0024 0.0181 0.0011 ( 50.46%) -0.7104* C 2 s( 38.94%)p 1.57( 61.01%)d 0.00( 0.05%) 0.0000 -0.6236 0.0214 0.0013 -0.0015 0.7658 -0.0155 0.0099 0.0039 -0.1527 0.0053 -0.0044 0.0013 0.0000 0.0000 0.0000 0.0000 0.0131 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0184 0.0008 0.0038 -0.0007 25. (0.00360) BD*( 1) C 1- H 10 ( 38.72%) 0.6223* C 1 s( 24.90%)p 3.01( 75.02%)d 0.00( 0.08%) 0.0000 -0.4990 -0.0041 -0.0011 -0.0004 0.4789 -0.0083 0.0022 -0.0012 0.7216 0.0085 -0.0012 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0181 -0.0044 0.0000 0.0000 0.0000 0.0000 0.0144 0.0013 0.0168 0.0008 ( 61.28%) -0.7828* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0000 0.0003 -0.0106 -0.0173 0.0000 26. (0.00500) BD*( 1) C 1- H 11 ( 38.71%) 0.6221* C 1 s( 23.94%)p 3.17( 75.96%)d 0.00( 0.10%) 0.0000 -0.4893 -0.0020 -0.0015 0.0004 0.1985 -0.0105 0.0039 -0.0007 -0.4699 -0.0023 -0.0005 -0.0006 -0.7066 -0.0067 -0.0025 0.0005 0.0039 0.0009 0.0004 0.0041 -0.0255 -0.0015 0.0065 0.0012 -0.0157 -0.0019 ( 61.29%) -0.7829* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 0.0002 -0.0054 0.0109 0.0153 27. (0.00500) BD*( 1) C 1- H 12 ( 38.71%) 0.6221* C 1 s( 23.94%)p 3.17( 75.96%)d 0.00( 0.10%) 0.0000 -0.4893 -0.0020 -0.0015 0.0004 0.1985 -0.0105 0.0039 -0.0007 -0.4699 -0.0023 -0.0005 -0.0006 0.7066 0.0067 0.0025 -0.0005 0.0039 0.0009 -0.0004 -0.0041 0.0255 0.0015 0.0065 0.0012 -0.0157 -0.0019 ( 61.29%) -0.7829* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 0.0002 -0.0054 0.0109 -0.0153 28. (0.11570) BD*( 1) C 2- O 3 ( 69.73%) 0.8351* C 2 s( 26.25%)p 2.80( 73.56%)d 0.01( 0.18%) 0.0000 0.5123 -0.0057 -0.0026 -0.0014 0.5476 -0.0034 0.0075 0.0033 0.6589 0.0388 0.0019 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0371 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0105 0.0053 -0.0161 0.0070 ( 30.27%) -0.5502* O 3 s( 31.09%)p 2.21( 68.67%)d 0.01( 0.23%) 0.0000 0.5576 -0.0043 -0.0035 0.0000 -0.4454 0.0090 -0.0059 -0.0010 -0.6987 0.0028 -0.0052 0.0008 0.0000 0.0000 0.0000 0.0000 0.0262 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0315 -0.0011 -0.0257 0.0006 29. (0.02052) BD*( 1) C 2- O 9 ( 65.51%) 0.8094* C 2 s( 34.87%)p 1.86( 65.00%)d 0.00( 0.14%) 0.0000 0.5893 0.0364 0.0038 -0.0022 0.3339 0.0159 0.0011 0.0020 -0.7310 -0.0615 -0.0025 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0257 0.0059 0.0000 0.0000 0.0000 0.0000 -0.0185 0.0081 -0.0151 0.0067 ( 34.49%) -0.5873* O 9 s( 41.57%)p 1.39( 57.91%)d 0.01( 0.52%) 0.0000 0.6447 -0.0076 0.0000 0.0002 -0.2872 0.0076 0.0006 -0.0002 0.7045 -0.0149 -0.0014 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0431 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0461 -0.0014 -0.0353 -0.0008 30. (0.20947) BD*( 2) C 2- O 9 ( 69.65%) 0.8346* C 2 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0262 -0.0097 0.0142 0.0000 0.0000 0.0205 0.0033 -0.0417 -0.0034 0.0000 0.0000 0.0000 0.0000 ( 30.35%) -0.5509* O 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 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 -0.0101 -0.0020 -0.0023 0.0000 0.0000 -0.0227 -0.0004 0.0572 0.0008 0.0000 0.0000 0.0000 0.0000 31. (0.03543) BD*( 1) O 3- C 4 ( 30.41%) 0.5514* O 3 s( 32.00%)p 2.12( 67.80%)d 0.01( 0.20%) 0.0000 -0.5654 0.0152 0.0024 0.0000 -0.8200 0.0099 -0.0059 0.0003 0.0728 0.0133 -0.0009 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0231 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0292 -0.0024 0.0254 -0.0005 ( 69.59%) -0.8342* C 4 s( 23.71%)p 3.21( 76.12%)d 0.01( 0.17%) 0.0000 -0.4862 0.0255 0.0054 0.0010 0.8674 0.0464 -0.0067 -0.0017 -0.0781 -0.0228 -0.0026 0.0034 0.0000 0.0000 0.0000 0.0000 0.0040 -0.0059 0.0000 0.0000 0.0000 0.0000 -0.0347 0.0067 0.0191 -0.0042 32. (0.00644) BD*( 1) C 4- C 5 ( 49.08%) 0.7006* C 4 s( 43.56%)p 1.29( 56.35%)d 0.00( 0.10%) 0.0000 0.6591 -0.0342 0.0006 -0.0002 0.4251 0.0188 -0.0007 0.0008 0.6183 0.0114 -0.0050 0.0011 0.0000 0.0000 0.0000 0.0000 0.0222 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0143 -0.0011 -0.0155 -0.0038 ( 50.92%) -0.7136* C 5 s( 39.84%)p 1.50( 59.96%)d 0.00( 0.20%) 0.0000 0.6304 -0.0323 -0.0014 0.0000 -0.4549 -0.0233 0.0009 -0.0022 -0.6252 -0.0343 0.0016 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0347 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0093 0.0015 -0.0261 -0.0030 33. (0.07558) BD*( 2) C 4- C 5 ( 51.87%) 0.7202* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 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 -0.0398 -0.0198 0.0027 0.0000 0.0000 0.0146 0.0037 0.0176 -0.0030 0.0000 0.0000 0.0000 0.0000 ( 48.13%) -0.6937* C 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 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 0.9988 -0.0399 0.0084 -0.0005 0.0000 0.0000 -0.0123 -0.0025 -0.0241 0.0002 0.0000 0.0000 0.0000 0.0000 34. (0.02492) BD*( 1) C 4- H 8 ( 39.19%) 0.6260* C 4 s( 32.94%)p 2.03( 66.98%)d 0.00( 0.07%) 0.0000 -0.5724 -0.0424 -0.0020 -0.0005 -0.2487 -0.0082 -0.0010 -0.0011 0.7795 -0.0107 -0.0127 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0135 0.0009 0.0000 0.0000 0.0000 0.0000 0.0199 0.0019 0.0113 0.0043 ( 60.81%) -0.7798* H 8 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0037 0.0005 0.0092 -0.0271 0.0000 35. (0.00483) BD*( 1) C 5- H 6 ( 39.95%) 0.6321* C 5 s( 29.78%)p 2.35( 70.14%)d 0.00( 0.07%) 0.0000 -0.5456 -0.0137 -0.0002 0.0000 -0.8352 -0.0050 0.0022 0.0017 0.0596 -0.0142 -0.0058 0.0027 0.0000 0.0000 0.0000 0.0000 0.0119 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0186 0.0044 0.0152 0.0014 ( 60.05%) -0.7749* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0000 0.0001 0.0238 -0.0033 0.0000 36. (0.00873) BD*( 1) C 5- H 7 ( 39.90%) 0.6317* C 5 s( 30.39%)p 2.29( 69.54%)d 0.00( 0.07%) 0.0000 -0.5510 -0.0152 -0.0010 0.0001 0.3054 -0.0119 -0.0071 0.0017 -0.7757 -0.0123 0.0033 0.0015 0.0000 0.0000 0.0000 0.0000 0.0194 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0096 -0.0036 0.0155 0.0020 ( 60.10%) -0.7752* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0024 0.0003 -0.0103 0.0218 0.0000 37. (0.00228) RY ( 1) C 1 s( 0.97%)p98.55( 95.82%)d 3.30( 3.21%) 0.0000 0.0014 -0.0562 0.0793 0.0167 -0.0018 -0.2644 0.0205 -0.0239 0.0072 -0.9390 0.0715 -0.0187 0.0000 0.0000 0.0000 0.0000 -0.1019 0.1349 0.0000 0.0000 0.0000 0.0000 0.0132 0.0298 0.0310 -0.0380 38. (0.00101) RY ( 2) C 1 s( 19.45%)p 2.43( 47.24%)d 1.71( 33.31%) 0.0000 -0.0038 0.4388 -0.0366 0.0233 0.0136 0.6020 0.0942 -0.0130 0.0031 -0.2677 -0.1705 -0.0083 0.0000 0.0000 0.0000 0.0000 0.4275 -0.1018 0.0000 0.0000 0.0000 0.0000 0.3341 -0.1599 0.0424 -0.0308 39. (0.00048) RY ( 3) C 1 s( 0.00%)p 1.00( 57.63%)d 0.74( 42.37%) 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 -0.0057 0.7278 0.2056 -0.0659 0.0000 0.0000 -0.6164 0.0247 -0.0709 0.1953 0.0000 0.0000 0.0000 0.0000 40. (0.00023) RY ( 4) C 1 s( 9.34%)p 3.90( 36.40%)d 5.81( 54.26%) 0.0000 -0.0005 -0.1363 0.2733 -0.0128 0.0362 0.5452 -0.0066 -0.0283 0.0013 -0.1138 0.1957 0.1157 0.0000 0.0000 0.0000 0.0000 0.0543 0.0631 0.0000 0.0000 0.0000 0.0000 -0.6554 0.2748 -0.1713 0.0356 41. (0.00013) RY ( 5) C 1 s( 40.55%)p 0.63( 25.45%)d 0.84( 34.00%) 0.0000 0.0017 0.5501 -0.3128 -0.0706 0.0041 0.0289 0.1643 0.4597 -0.0033 -0.0443 -0.0607 -0.0982 0.0000 0.0000 0.0000 0.0000 -0.4748 -0.0505 0.0000 0.0000 0.0000 0.0000 -0.1998 0.1594 -0.1423 0.1624 42. (0.00013) RY ( 6) C 1 s( 0.00%)p 1.00( 7.28%)d12.73( 92.72%) 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 -0.0348 0.1455 0.2226 -0.0306 0.0000 0.0000 0.0675 -0.3743 0.8578 -0.2160 0.0000 0.0000 0.0000 0.0000 43. (0.00006) RY ( 7) C 1 s( 3.03%)p20.65( 62.61%)d11.33( 34.36%) 44. (0.00003) RY ( 8) C 1 s( 64.52%)p 0.07( 4.72%)d 0.48( 30.76%) 45. (0.00001) RY ( 9) C 1 s( 19.46%)p 2.41( 46.99%)d 1.72( 33.54%) 46. (0.00000) RY (10) C 1 s( 23.58%)p 0.87( 20.53%)d 2.37( 55.90%) 47. (0.00000) RY (11) C 1 s( 0.00%)p 1.00( 27.33%)d 2.66( 72.67%) 48. (0.00000) RY (12) C 1 s( 0.00%)p 1.00( 94.89%)d 0.05( 5.11%) 49. (0.00000) RY (13) C 1 s( 1.11%)p33.08( 36.88%)d55.63( 62.01%) 50. (0.00000) RY (14) C 1 s( 26.13%)p 1.58( 41.32%)d 1.25( 32.55%) 51. (0.00000) RY (15) C 1 s( 0.00%)p 1.00( 35.10%)d 1.85( 64.90%) 52. (0.00000) RY (16) C 1 s( 0.00%)p 1.00( 55.54%)d 0.80( 44.46%) 53. (0.00000) RY (17) C 1 s( 17.73%)p 3.06( 54.20%)d 1.58( 28.07%) 54. (0.00000) RY (18) C 1 s( 0.00%)p 1.00( 22.35%)d 3.47( 77.65%) 55. (0.00000) RY (19) C 1 s( 17.38%)p 1.76( 30.52%)d 3.00( 52.09%) 56. (0.00000) RY (20) C 1 s( 12.62%)p 3.34( 42.21%)d 3.58( 45.17%) 57. (0.00000) RY (21) C 1 s( 7.07%)p 1.47( 10.40%)d11.68( 82.54%) 58. (0.00000) RY (22) C 1 s( 37.06%)p 1.22( 45.03%)d 0.48( 17.91%) 59. (0.01817) RY ( 1) C 2 s( 9.29%)p 9.70( 90.11%)d 0.06( 0.60%) 0.0000 -0.0241 0.3032 -0.0176 0.0089 0.0008 0.2457 -0.0324 -0.0195 0.0793 -0.9124 -0.0063 -0.0211 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0318 0.0000 0.0000 0.0000 0.0000 0.0281 0.0261 0.0226 0.0266 60. (0.00574) RY ( 2) C 2 s( 7.11%)p 8.12( 57.73%)d 4.94( 35.16%) 0.0000 -0.0098 0.2655 -0.0128 -0.0195 -0.0223 0.7007 0.1247 -0.0338 -0.0203 0.2373 0.1057 -0.0339 0.0000 0.0000 0.0000 0.0000 0.5336 0.0002 0.0000 0.0000 0.0000 0.0000 -0.2359 0.0781 -0.0715 0.0050 61. (0.00287) RY ( 3) C 2 s( 3.70%)p 7.86( 29.08%)d18.17( 67.22%) 0.0000 -0.0011 0.1845 0.0435 0.0325 0.0286 0.4359 -0.2129 0.0446 0.0057 0.2253 0.0303 0.0309 0.0000 0.0000 0.0000 0.0000 -0.3895 0.0003 0.0000 0.0000 0.0000 0.0000 0.7152 -0.0011 0.0425 -0.0843 62. (0.00276) RY ( 4) C 2 s( 0.00%)p 1.00( 6.18%)d15.19( 93.82%) 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 0.0321 -0.2444 0.0305 -0.0089 0.0000 0.0000 0.0814 0.0546 0.9397 0.2136 0.0000 0.0000 0.0000 0.0000 63. (0.00105) RY ( 5) C 2 s( 0.00%)p 1.00( 69.65%)d 0.44( 30.35%) 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 0.0414 0.7782 -0.2307 -0.1895 0.0000 0.0000 -0.4917 -0.0027 0.2483 0.0052 0.0000 0.0000 0.0000 0.0000 64. (0.00089) RY ( 6) C 2 s( 8.05%)p 4.17( 33.54%)d 7.25( 58.41%) 0.0000 0.0063 -0.1889 0.2107 0.0196 0.0073 -0.1817 -0.0908 0.0906 -0.0269 -0.1545 0.5070 0.0651 0.0000 0.0000 0.0000 0.0000 0.5541 -0.1678 0.0000 0.0000 0.0000 0.0000 0.4265 -0.2224 -0.0407 -0.1260 65. (0.00030) RY ( 7) C 2 s( 59.68%)p 0.49( 29.07%)d 0.19( 11.25%) 0.0000 0.0096 0.6908 -0.3068 0.1592 -0.0202 -0.4226 0.0628 -0.2132 -0.0011 0.1189 -0.0706 0.2078 0.0000 0.0000 0.0000 0.0000 0.2261 0.0018 0.0000 0.0000 0.0000 0.0000 0.1974 0.1419 0.0307 -0.0366 66. (0.00023) RY ( 8) C 2 s( 0.00%)p 1.00( 27.34%)d 2.66( 72.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0076 0.3525 -0.3687 -0.1145 0.0000 0.0000 0.8062 0.1743 0.0692 -0.2038 0.0000 0.0000 0.0000 0.0000 67. (0.00022) RY ( 9) C 2 s( 1.32%)p67.37( 88.67%)d 7.61( 10.01%) 0.0000 0.0028 0.0998 0.0519 -0.0225 -0.0021 -0.0408 -0.8764 0.2462 -0.0020 0.0372 -0.2279 0.0550 0.0000 0.0000 0.0000 0.0000 0.1993 0.0874 0.0000 0.0000 0.0000 0.0000 -0.1806 -0.0289 0.1372 0.0228 68. (0.00012) RY (10) C 2 s( 49.29%)p 0.36( 17.85%)d 0.67( 32.85%) 0.0000 0.0070 0.2197 0.5505 0.3763 -0.0080 -0.0884 0.1796 0.2941 0.0088 0.0612 0.1937 -0.1028 0.0000 0.0000 0.0000 0.0000 -0.0647 0.2932 0.0000 0.0000 0.0000 0.0000 -0.0863 0.1512 0.4361 0.1337 69. (0.00006) RY (11) C 2 s( 47.93%)p 0.30( 14.48%)d 0.78( 37.59%) 70. (0.00001) RY (12) C 2 s( 8.07%)p 5.19( 41.86%)d 6.21( 50.08%) 71. (0.00001) RY (13) C 2 s( 1.96%)p32.66( 63.96%)d17.41( 34.09%) 72. (0.00000) RY (14) C 2 s( 2.67%)p 8.55( 22.83%)d27.92( 74.50%) 73. (0.00000) RY (15) C 2 s( 5.90%)p 2.17( 12.80%)d13.77( 81.29%) 74. (0.00000) RY (16) C 2 s( 8.12%)p 2.11( 17.18%)d 9.20( 74.70%) 75. (0.00000) RY (17) C 2 s( 12.05%)p 5.06( 61.01%)d 2.23( 26.93%) 76. (0.00000) RY (18) C 2 s( 0.00%)p 1.00( 24.64%)d 3.06( 75.36%) 77. (0.00000) RY (19) C 2 s( 0.00%)p 1.00( 73.23%)d 0.37( 26.77%) 78. (0.00000) RY (20) C 2 s( 0.00%)p 1.00( 2.35%)d41.57( 97.65%) 79. (0.00000) RY (21) C 2 s( 74.80%)p 0.27( 20.25%)d 0.07( 4.95%) 80. (0.00000) RY (22) C 2 s( 0.00%)p 1.00( 96.84%)d 0.03( 3.16%) 81. (0.00664) RY ( 1) O 3 s( 16.96%)p 4.74( 80.47%)d 0.15( 2.57%) 0.0000 0.0040 0.4104 -0.0349 -0.0007 0.0189 -0.1713 -0.0605 0.0003 -0.0123 0.8781 0.0094 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0871 -0.0752 0.0000 0.0000 0.0000 0.0000 -0.0761 -0.0265 0.0769 0.0032 82. (0.00273) RY ( 2) O 3 s( 0.00%)p 1.00( 94.43%)d 0.06( 5.57%) 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 0.0021 0.9541 0.1841 0.0020 0.0000 0.0000 -0.2314 -0.0283 -0.0095 0.0353 0.0000 0.0000 0.0000 0.0000 83. (0.00211) RY ( 3) O 3 s( 7.82%)p11.59( 90.64%)d 0.20( 1.53%) 0.0000 0.0007 -0.0840 0.2668 -0.0002 0.0088 0.9166 -0.0565 -0.0019 0.0058 0.2321 -0.0928 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0666 0.0126 0.0000 0.0000 0.0000 0.0000 0.0470 0.0616 -0.0678 -0.0117 84. (0.00054) RY ( 4) O 3 s( 34.38%)p 1.72( 59.02%)d 0.19( 6.60%) 0.0000 0.0077 0.4584 -0.3654 0.0091 0.0134 0.2493 -0.4687 0.0004 -0.0018 -0.2328 0.5017 0.0473 0.0000 0.0000 0.0000 0.0000 0.1130 -0.1159 0.0000 0.0000 0.0000 0.0000 -0.0353 0.0859 0.1759 0.0162 85. (0.00031) RY ( 5) O 3 s( 15.13%)p 1.07( 16.16%)d 4.54( 68.71%) 0.0000 -0.0185 0.3661 -0.1290 -0.0166 -0.0001 0.0597 0.2877 -0.0176 -0.0170 -0.0421 -0.2616 0.0666 0.0000 0.0000 0.0000 0.0000 0.4659 -0.2377 0.0000 0.0000 0.0000 0.0000 0.5900 0.0680 -0.2417 0.0495 86. (0.00022) RY ( 6) O 3 s( 0.00%)p 1.00( 3.69%)d26.06( 96.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0144 0.1889 -0.0318 -0.0064 0.0000 0.0000 0.7100 0.3163 0.5857 0.1260 0.0000 0.0000 0.0000 0.0000 87. (0.00019) RY ( 7) O 3 s( 44.12%)p 0.60( 26.27%)d 0.67( 29.60%) 0.0000 0.0114 0.5907 0.3036 0.0074 -0.0172 0.0211 0.4238 -0.0358 -0.0046 -0.2702 0.0787 -0.0430 0.0000 0.0000 0.0000 0.0000 -0.5116 0.1211 0.0000 0.0000 0.0000 0.0000 -0.0668 0.1161 -0.0415 0.0008 88. (0.00010) RY ( 8) O 3 s( 15.60%)p 0.69( 10.71%)d 4.73( 73.70%) 89. (0.00007) RY ( 9) O 3 s( 31.77%)p 1.58( 50.23%)d 0.57( 18.00%) 90. (0.00004) RY (10) O 3 s( 0.00%)p 1.00( 9.04%)d10.06( 90.96%) 91. (0.00002) RY (11) O 3 s( 21.53%)p 2.76( 59.35%)d 0.89( 19.12%) 92. (0.00000) RY (12) O 3 s( 4.08%)p 0.77( 3.15%)d22.72( 92.77%) 93. (0.00000) RY (13) O 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 94. (0.00000) RY (14) O 3 s( 5.38%)p 9.71( 52.20%)d 7.89( 42.42%) 95. (0.00000) RY (15) O 3 s( 0.08%)p99.99( 67.98%)d99.99( 31.94%) 96. (0.00000) RY (16) O 3 s( 1.80%)p24.55( 44.17%)d30.04( 54.04%) 97. (0.00000) RY (17) O 3 s( 2.12%)p16.95( 35.88%)d29.29( 62.01%) 98. (0.00000) RY (18) O 3 s( 97.37%)p 0.01( 1.28%)d 0.01( 1.34%) 99. (0.00000) RY (19) O 3 s( 0.00%)p 1.00( 3.69%)d26.13( 96.31%) 100. (0.00000) RY (20) O 3 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 101. (0.00000) RY (21) O 3 s( 0.00%)p 1.00( 89.03%)d 0.12( 10.97%) 102. (0.00000) RY (22) O 3 s( 1.89%)p 1.59( 3.00%)d50.31( 95.11%) 103. (0.00405) RY ( 1) C 4 s( 3.27%)p27.39( 89.57%)d 2.19( 7.16%) 0.0000 -0.0172 0.1776 -0.0177 0.0238 -0.0036 0.1367 -0.0692 0.0220 0.0156 0.9224 0.1397 -0.0342 0.0000 0.0000 0.0000 0.0000 -0.1337 0.0789 0.0000 0.0000 0.0000 0.0000 -0.1362 0.1147 0.1075 0.0648 104. (0.00312) RY ( 2) C 4 s( 4.51%)p19.51( 87.95%)d 1.67( 7.55%) 0.0000 0.0134 0.2085 0.0259 -0.0276 -0.0459 0.9072 0.1229 0.0988 0.0145 -0.1695 -0.0187 0.0119 0.0000 0.0000 0.0000 0.0000 -0.2041 -0.1269 0.0000 0.0000 0.0000 0.0000 0.0894 -0.0678 0.0431 0.0569 105. (0.00178) RY ( 3) C 4 s( 72.79%)p 0.24( 17.52%)d 0.13( 9.69%) 0.0000 0.0161 0.8440 -0.1205 -0.0282 -0.0051 -0.2591 0.0039 -0.0137 0.0548 -0.2205 0.0174 -0.2365 0.0000 0.0000 0.0000 0.0000 -0.2388 0.1048 0.0000 0.0000 0.0000 0.0000 -0.0957 0.1011 0.0745 0.0629 106. (0.00141) RY ( 4) C 4 s( 0.00%)p 1.00( 36.99%)d 1.70( 63.01%) 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 -0.0416 -0.5443 -0.2588 0.0706 0.0000 0.0000 0.7707 0.0111 0.1868 0.0337 0.0000 0.0000 0.0000 0.0000 107. (0.00038) RY ( 5) C 4 s( 4.78%)p 8.61( 41.10%)d11.34( 54.13%) 0.0000 0.0088 0.0186 0.2155 -0.0301 -0.0393 0.0626 -0.3337 0.3858 0.0000 -0.1155 -0.2924 0.2155 0.0000 0.0000 0.0000 0.0000 0.1601 -0.0366 0.0000 0.0000 0.0000 0.0000 -0.6340 0.2773 0.1859 0.0310 108. (0.00024) RY ( 6) C 4 s( 11.02%)p 1.81( 19.94%)d 6.27( 69.05%) 0.0000 -0.0072 0.3040 -0.1325 0.0122 -0.0205 0.1522 0.1093 -0.2638 -0.0037 0.1155 -0.2833 0.0247 0.0000 0.0000 0.0000 0.0000 0.7385 0.1229 0.0000 0.0000 0.0000 0.0000 -0.1125 -0.2761 -0.1495 -0.1367 109. (0.00014) RY ( 7) C 4 s( 0.00%)p 1.00( 40.38%)d 1.48( 59.62%) 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 0.0038 0.0220 0.6198 0.1383 0.0000 0.0000 0.0544 0.0832 0.5447 0.5381 0.0000 0.0000 0.0000 0.0000 110. (0.00011) RY ( 8) C 4 s( 17.11%)p 0.93( 15.91%)d 3.91( 66.98%) 0.0000 -0.0039 0.2416 0.3310 -0.0560 0.0132 -0.0887 0.1507 0.3039 0.0033 0.1077 -0.0314 0.1528 0.0000 0.0000 0.0000 0.0000 0.2478 -0.3574 0.0000 0.0000 0.0000 0.0000 0.4666 0.4316 -0.2100 -0.1803 111. (0.00004) RY ( 9) C 4 s( 0.00%)p 1.00( 42.21%)d 1.37( 57.79%) 112. (0.00004) RY (10) C 4 s( 3.12%)p10.94( 34.20%)d20.06( 62.68%) 113. (0.00001) RY (11) C 4 s( 69.76%)p 0.32( 22.27%)d 0.11( 7.97%) 114. (0.00000) RY (12) C 4 s( 1.85%)p 5.47( 10.10%)d47.70( 88.06%) 115. (0.00000) RY (13) C 4 s( 2.94%)p19.68( 57.79%)d13.38( 39.27%) 116. (0.00000) RY (14) C 4 s( 6.26%)p 2.33( 14.58%)d12.64( 79.16%) 117. (0.00000) RY (15) C 4 s( 0.00%)p 1.00( 53.27%)d 0.88( 46.73%) 118. (0.00000) RY (16) C 4 s( 0.00%)p 1.00( 96.39%)d 0.04( 3.61%) 119. (0.00000) RY (17) C 4 s( 9.04%)p 7.13( 64.51%)d 2.92( 26.44%) 120. (0.00000) RY (18) C 4 s( 20.50%)p 1.61( 33.09%)d 2.26( 46.42%) 121. (0.00000) RY (19) C 4 s( 0.00%)p 1.00( 21.49%)d 3.65( 78.51%) 122. (0.00000) RY (20) C 4 s( 51.27%)p 0.64( 32.72%)d 0.31( 16.02%) 123. (0.00000) RY (21) C 4 s( 0.00%)p 1.00( 9.31%)d 9.74( 90.69%) 124. (0.00000) RY (22) C 4 s( 21.58%)p 2.75( 59.32%)d 0.89( 19.10%) 125. (0.00300) RY ( 1) C 5 s( 6.50%)p13.70( 89.00%)d 0.69( 4.50%) 0.0000 0.0025 0.2537 -0.0245 -0.0018 -0.0101 0.9070 0.1386 -0.0301 -0.0245 -0.2070 0.0034 0.0604 0.0000 0.0000 0.0000 0.0000 -0.0137 0.0734 0.0000 0.0000 0.0000 0.0000 0.0428 0.1808 -0.0518 -0.0468 126. (0.00076) RY ( 2) C 5 s( 38.03%)p 1.32( 50.15%)d 0.31( 11.82%) 0.0000 0.0140 0.6055 -0.1152 0.0137 -0.0256 -0.0331 0.1459 0.0906 -0.0357 0.5682 0.3538 0.1450 0.0000 0.0000 0.0000 0.0000 0.0213 0.1379 0.0000 0.0000 0.0000 0.0000 -0.1313 -0.1358 0.2205 0.1199 127. (0.00049) RY ( 3) C 5 s( 0.00%)p 1.00( 84.45%)d 0.18( 15.55%) 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 0.0347 0.8926 -0.2153 -0.0129 0.0000 0.0000 -0.3594 0.0881 0.0599 -0.1223 0.0000 0.0000 0.0000 0.0000 128. (0.00016) RY ( 4) C 5 s( 10.42%)p 4.43( 46.13%)d 4.17( 43.46%) 0.0000 -0.0118 0.3218 0.0211 -0.0041 0.0285 -0.2699 0.1865 -0.0691 0.0259 -0.5647 0.0836 0.1465 0.0000 0.0000 0.0000 0.0000 0.4006 0.2425 0.0000 0.0000 0.0000 0.0000 -0.4256 0.0206 -0.1443 -0.1137 129. (0.00003) RY ( 5) C 5 s( 15.59%)p 1.29( 20.12%)d 4.13( 64.29%) 130. (0.00002) RY ( 6) C 5 s( 13.49%)p 3.11( 41.91%)d 3.30( 44.60%) 131. (0.00001) RY ( 7) C 5 s( 0.00%)p 1.00( 12.57%)d 6.96( 87.43%) 132. (0.00001) RY ( 8) C 5 s( 40.25%)p 0.36( 14.42%)d 1.13( 45.33%) 133. (0.00001) RY ( 9) C 5 s( 0.00%)p 1.00( 75.17%)d 0.33( 24.83%) 134. (0.00000) RY (10) C 5 s( 14.32%)p 3.41( 48.75%)d 2.58( 36.93%) 135. (0.00000) RY (11) C 5 s( 6.77%)p 2.60( 17.56%)d11.18( 75.67%) 136. (0.00000) RY (12) C 5 s( 52.04%)p 0.64( 33.46%)d 0.28( 14.51%) 137. (0.00000) RY (13) C 5 s( 26.70%)p 1.38( 36.85%)d 1.37( 36.45%) 138. (0.00000) RY (14) C 5 s( 3.94%)p 4.25( 16.74%)d20.15( 79.32%) 139. (0.00000) RY (15) C 5 s( 0.00%)p 1.00( 91.13%)d 0.10( 8.87%) 140. (0.00000) RY (16) C 5 s( 16.87%)p 2.49( 41.94%)d 2.44( 41.19%) 141. (0.00000) RY (17) C 5 s( 18.34%)p 1.77( 32.47%)d 2.68( 49.19%) 142. (0.00000) RY (18) C 5 s( 0.00%)p 1.00( 1.64%)d59.99( 98.36%) 143. (0.00000) RY (19) C 5 s( 0.00%)p 1.00( 27.44%)d 2.64( 72.56%) 144. (0.00000) RY (20) C 5 s( 0.00%)p 1.00( 7.68%)d12.02( 92.32%) 145. (0.00000) RY (21) C 5 s( 35.68%)p 1.03( 36.85%)d 0.77( 27.46%) 146. (0.00000) RY (22) C 5 s( 1.06%)p69.65( 74.00%)d23.47( 24.94%) 147. (0.00049) RY ( 1) H 6 s( 91.78%)p 0.09( 8.22%) 0.0064 0.9578 -0.0181 0.2777 0.0712 0.0000 148. (0.00018) RY ( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 149. (0.00013) RY ( 3) H 6 s( 53.10%)p 0.88( 46.90%) -0.0127 0.1116 0.7200 -0.4663 0.5015 0.0000 150. (0.00003) RY ( 4) H 6 s( 48.78%)p 1.05( 51.22%) 151. (0.00001) RY ( 5) H 6 s( 6.40%)p14.63( 93.60%) 152. (0.00158) RY ( 1) H 7 s( 99.12%)p 0.01( 0.88%) 0.0041 0.9956 -0.0028 0.0255 0.0903 0.0000 153. (0.00017) RY ( 2) H 7 s( 47.94%)p 1.09( 52.06%) -0.0164 0.0387 0.6911 0.4787 -0.5399 0.0000 154. (0.00014) RY ( 3) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 155. (0.00004) RY ( 4) H 7 s( 16.91%)p 4.91( 83.09%) 156. (0.00001) RY ( 5) H 7 s( 36.09%)p 1.77( 63.91%) 157. (0.00163) RY ( 1) H 8 s( 98.80%)p 0.01( 1.20%) 0.0052 0.9940 0.0035 -0.0712 -0.0830 0.0000 158. (0.00022) RY ( 2) H 8 s( 78.40%)p 0.28( 21.60%) -0.0055 -0.0313 0.8849 -0.4611 0.0578 0.0000 159. (0.00013) RY ( 3) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 160. (0.00009) RY ( 4) H 8 s( 3.31%)p29.20( 96.69%) 161. (0.00004) RY ( 5) H 8 s( 19.57%)p 4.11( 80.43%) 162. (0.00245) RY ( 1) O 9 s( 1.21%)p79.60( 96.69%)d 1.72( 2.09%) 0.0000 -0.0012 0.1097 -0.0109 -0.0001 -0.0145 0.9458 -0.0362 0.0042 -0.0116 0.2240 0.1429 -0.0107 0.0000 0.0000 0.0000 0.0000 0.0187 -0.0739 0.0000 0.0000 0.0000 0.0000 -0.0634 0.1049 0.0019 0.0095 163. (0.00103) RY ( 2) O 9 s( 0.00%)p 1.00( 97.00%)d 0.03( 3.00%) 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 0.0071 0.9840 -0.0373 0.0180 0.0000 0.0000 -0.1199 0.0657 0.0044 -0.1062 0.0000 0.0000 0.0000 0.0000 164. (0.00028) RY ( 3) O 9 s( 17.92%)p 3.90( 69.91%)d 0.68( 12.17%) 0.0000 -0.0005 0.3362 0.2568 0.0160 -0.0163 0.0461 -0.0278 0.0604 0.0074 -0.6732 0.4883 0.0229 0.0000 0.0000 0.0000 0.0000 0.2887 0.0312 0.0000 0.0000 0.0000 0.0000 -0.0448 -0.0360 0.1813 -0.0349 165. (0.00019) RY ( 4) O 9 s( 17.57%)p 0.94( 16.44%)d 3.76( 66.00%) 0.0000 0.0071 0.3849 -0.1584 0.0487 0.0277 -0.0581 -0.1956 -0.0689 0.0351 0.1461 0.3067 -0.0241 0.0000 0.0000 0.0000 0.0000 -0.3304 0.1455 0.0000 0.0000 0.0000 0.0000 0.7140 -0.0927 -0.0988 0.0382 166. (0.00009) RY ( 5) O 9 s( 0.00%)p 1.00( 27.20%)d 2.68( 72.80%) 167. (0.00004) RY ( 6) O 9 s( 12.89%)p 4.00( 51.62%)d 2.75( 35.49%) 168. (0.00003) RY ( 7) O 9 s( 2.12%)p 3.04( 6.47%)d43.02( 91.41%) 169. (0.00002) RY ( 8) O 9 s( 58.08%)p 0.67( 38.97%)d 0.05( 2.95%) 170. (0.00001) RY ( 9) O 9 s( 6.71%)p 2.17( 14.57%)d11.73( 78.72%) 171. (0.00000) RY (10) O 9 s( 6.09%)p12.58( 76.56%)d 2.85( 17.35%) 172. (0.00000) RY (11) O 9 s( 0.00%)p 1.00( 25.42%)d 2.93( 74.58%) 173. (0.00000) RY (12) O 9 s( 66.48%)p 0.36( 23.98%)d 0.14( 9.54%) 174. (0.00000) RY (13) O 9 s( 12.90%)p 5.01( 64.67%)d 1.74( 22.43%) 175. (0.00000) RY (14) O 9 s( 0.00%)p 1.00( 22.71%)d 3.40( 77.29%) 176. (0.00000) RY (15) O 9 s( 0.00%)p 1.00( 98.46%)d 0.02( 1.54%) 177. (0.00000) RY (16) O 9 s( 12.69%)p 1.59( 20.19%)d 5.29( 67.12%) 178. (0.00000) RY (17) O 9 s( 2.86%)p11.47( 32.79%)d22.52( 64.36%) 179. (0.00000) RY (18) O 9 s( 56.00%)p 0.11( 6.12%)d 0.68( 37.88%) 180. (0.00000) RY (19) O 9 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 181. (0.00000) RY (20) O 9 s( 0.00%)p 1.00( 29.43%)d 2.40( 70.57%) 182. (0.00000) RY (21) O 9 s( 11.15%)p 6.41( 71.40%)d 1.57( 17.45%) 183. (0.00000) RY (22) O 9 s( 15.38%)p 0.68( 10.49%)d 4.82( 74.12%) 184. (0.00061) RY ( 1) H 10 s( 96.62%)p 0.03( 3.38%) 0.0036 0.9829 -0.0086 -0.1304 -0.1294 0.0000 185. (0.00008) RY ( 2) H 10 s( 46.93%)p 1.13( 53.07%) 186. (0.00005) RY ( 3) H 10 s( 31.80%)p 2.14( 68.20%) 187. (0.00002) RY ( 4) H 10 s( 0.00%)p 1.00(100.00%) 188. (0.00001) RY ( 5) H 10 s( 24.69%)p 3.05( 75.31%) 189. (0.00069) RY ( 1) H 11 s( 97.96%)p 0.02( 2.04%) 0.0032 0.9897 -0.0071 -0.0311 0.0923 0.1046 190. (0.00010) RY ( 2) H 11 s( 69.77%)p 0.43( 30.23%) -0.0074 0.0550 0.8334 0.4042 0.0319 -0.3714 191. (0.00008) RY ( 3) H 11 s( 5.07%)p18.71( 94.93%) 192. (0.00004) RY ( 4) H 11 s( 1.44%)p68.56( 98.56%) 193. (0.00001) RY ( 5) H 11 s( 25.80%)p 2.88( 74.20%) 194. (0.00069) RY ( 1) H 12 s( 97.96%)p 0.02( 2.04%) 0.0032 0.9897 -0.0071 -0.0311 0.0923 -0.1046 195. (0.00010) RY ( 2) H 12 s( 69.77%)p 0.43( 30.23%) -0.0074 0.0550 0.8334 0.4042 0.0319 0.3714 196. (0.00008) RY ( 3) H 12 s( 5.07%)p18.71( 94.93%) 197. (0.00004) RY ( 4) H 12 s( 1.44%)p68.56( 98.56%) 198. (0.00001) RY ( 5) H 12 s( 25.80%)p 2.88( 74.20%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 7. LP ( 1) O 3 -- -- 90.0 116.8 -- -- -- -- 8. LP ( 2) O 3 -- -- 0.6 291.9 -- -- -- -- 9. LP ( 1) O 9 -- -- 90.0 293.0 -- -- -- -- 10. LP ( 2) O 9 -- -- 90.0 201.6 -- -- -- -- 11. BD ( 1) C 1- C 2 90.0 346.9 -- -- -- 90.0 168.2 1.3 15. BD ( 1) C 2- O 3 90.0 56.7 90.0 52.3 4.3 90.0 238.3 1.7 16. BD ( 1) C 2- O 9 90.0 293.0 90.0 294.2 1.2 -- -- -- 17. BD ( 2) C 2- O 9 90.0 293.0 3.1 294.0 86.9 178.8 111.9 88.8 18. BD ( 1) O 3- C 4 90.0 354.8 -- -- -- 90.0 173.4 1.4 19. BD ( 1) C 4- C 5 90.0 54.7 90.0 56.2 1.5 -- -- -- 20. BD ( 2) C 4- C 5 90.0 54.7 1.6 53.4 88.4 1.4 237.0 88.6 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 7. LP ( 1) O 3 24. BD*( 1) C 1- C 2 0.89 0.88 0.025 7. LP ( 1) O 3 25. BD*( 1) C 1- H 10 0.55 0.90 0.020 7. LP ( 1) O 3 29. BD*( 1) C 2- O 9 7.05 1.13 0.080 7. LP ( 1) O 3 32. BD*( 1) C 4- C 5 0.63 1.16 0.024 7. LP ( 1) O 3 34. BD*( 1) C 4- H 8 4.36 0.93 0.057 7. LP ( 1) O 3 59. RY ( 1) C 2 1.48 1.57 0.043 7. LP ( 1) O 3 61. RY ( 3) C 2 1.05 2.89 0.049 7. LP ( 1) O 3 104. RY ( 2) C 4 1.60 1.89 0.049 8. LP ( 2) O 3 30. BD*( 2) C 2- O 9 43.22 0.34 0.109 8. LP ( 2) O 3 33. BD*( 2) C 4- C 5 24.15 0.37 0.085 8. LP ( 2) O 3 62. RY ( 4) C 2 1.13 2.33 0.046 8. LP ( 2) O 3 66. RY ( 8) C 2 0.80 1.93 0.035 8. LP ( 2) O 3 106. RY ( 4) C 4 1.74 1.80 0.050 9. LP ( 1) O 9 24. BD*( 1) C 1- C 2 1.87 0.94 0.037 9. LP ( 1) O 9 28. BD*( 1) C 2- O 3 0.88 0.89 0.025 9. LP ( 1) O 9 59. RY ( 1) C 2 13.55 1.63 0.133 9. LP ( 1) O 9 71. RY (13) C 2 0.89 3.18 0.048 9. LP ( 1) O 9 75. RY (17) C 2 0.89 4.68 0.058 10. LP ( 2) O 9 24. BD*( 1) C 1- C 2 18.80 0.65 0.099 10. LP ( 2) O 9 28. BD*( 1) C 2- O 3 38.56 0.60 0.136 10. LP ( 2) O 9 60. RY ( 2) C 2 1.49 2.06 0.049 10. LP ( 2) O 9 61. RY ( 3) C 2 1.62 2.65 0.059 11. BD ( 1) C 1- C 2 29. BD*( 1) C 2- O 9 0.63 1.22 0.025 11. BD ( 1) C 1- C 2 31. BD*( 1) O 3- C 4 3.39 0.92 0.050 11. BD ( 1) C 1- C 2 81. RY ( 1) O 3 0.58 1.21 0.024 11. BD ( 1) C 1- C 2 83. RY ( 3) O 3 1.23 1.70 0.041 11. BD ( 1) C 1- C 2 162. RY ( 1) O 9 1.30 1.50 0.039 12. BD ( 1) C 1- H 10 28. BD*( 1) C 2- O 3 4.53 0.82 0.054 12. BD ( 1) C 1- H 10 29. BD*( 1) C 2- O 9 0.60 1.12 0.023 13. BD ( 1) C 1- H 11 29. BD*( 1) C 2- O 9 2.10 1.12 0.043 13. BD ( 1) C 1- H 11 30. BD*( 2) C 2- O 9 5.92 0.49 0.048 14. BD ( 1) C 1- H 12 29. BD*( 1) C 2- O 9 2.10 1.12 0.043 14. BD ( 1) C 1- H 12 30. BD*( 2) C 2- O 9 5.92 0.49 0.048 15. BD ( 1) C 2- O 3 25. BD*( 1) C 1- H 10 0.70 1.21 0.026 15. BD ( 1) C 2- O 3 32. BD*( 1) C 4- C 5 1.47 1.46 0.041 15. BD ( 1) C 2- O 3 37. RY ( 1) C 1 0.69 1.59 0.030 15. BD ( 1) C 2- O 3 103. RY ( 1) C 4 1.59 2.37 0.055 16. BD ( 1) C 2- O 9 24. BD*( 1) C 1- C 2 0.90 1.32 0.031 17. BD ( 2) C 2- O 9 26. BD*( 1) C 1- H 11 1.36 0.78 0.029 17. BD ( 2) C 2- O 9 27. BD*( 1) C 1- H 12 1.36 0.78 0.029 17. BD ( 2) C 2- O 9 30. BD*( 2) C 2- O 9 0.65 0.40 0.014 18. BD ( 1) O 3- C 4 24. BD*( 1) C 1- C 2 1.56 1.17 0.038 18. BD ( 1) O 3- C 4 35. BD*( 1) C 5- H 6 1.35 1.23 0.036 18. BD ( 1) O 3- C 4 59. RY ( 1) C 2 1.46 1.86 0.046 18. BD ( 1) O 3- C 4 126. RY ( 2) C 5 0.79 3.34 0.046 19. BD ( 1) C 4- C 5 28. BD*( 1) C 2- O 3 1.69 0.98 0.036 19. BD ( 1) C 4- C 5 34. BD*( 1) C 4- H 8 1.19 1.08 0.032 19. BD ( 1) C 4- C 5 35. BD*( 1) C 5- H 6 0.66 1.09 0.024 19. BD ( 1) C 4- C 5 36. BD*( 1) C 5- H 7 0.86 1.09 0.027 19. BD ( 1) C 4- C 5 81. RY ( 1) O 3 1.48 1.27 0.039 20. BD ( 2) C 4- C 5 82. RY ( 2) O 3 1.10 0.95 0.029 21. BD ( 1) C 4- H 8 32. BD*( 1) C 4- C 5 0.97 1.16 0.030 21. BD ( 1) C 4- H 8 35. BD*( 1) C 5- H 6 0.86 0.94 0.025 21. BD ( 1) C 4- H 8 36. BD*( 1) C 5- H 7 3.30 0.94 0.050 21. BD ( 1) C 4- H 8 81. RY ( 1) O 3 0.92 1.13 0.029 21. BD ( 1) C 4- H 8 125. RY ( 1) C 5 2.07 1.75 0.054 21. BD ( 1) C 4- H 8 126. RY ( 2) C 5 0.72 3.06 0.042 21. BD ( 1) C 4- H 8 134. RY (10) C 5 0.60 4.69 0.047 22. BD ( 1) C 5- H 6 31. BD*( 1) O 3- C 4 7.32 0.82 0.069 22. BD ( 1) C 5- H 6 32. BD*( 1) C 4- C 5 0.54 1.13 0.022 22. BD ( 1) C 5- H 6 34. BD*( 1) C 4- H 8 0.69 0.91 0.022 22. BD ( 1) C 5- H 6 103. RY ( 1) C 4 1.96 2.05 0.057 22. BD ( 1) C 5- H 6 105. RY ( 3) C 4 0.70 2.24 0.035 22. BD ( 1) C 5- H 6 108. RY ( 6) C 4 0.65 2.91 0.039 23. BD ( 1) C 5- H 7 31. BD*( 1) O 3- C 4 2.48 0.82 0.040 23. BD ( 1) C 5- H 7 32. BD*( 1) C 4- C 5 0.52 1.14 0.022 23. BD ( 1) C 5- H 7 34. BD*( 1) C 4- H 8 4.54 0.91 0.057 23. BD ( 1) C 5- H 7 104. RY ( 2) C 4 1.87 1.87 0.053 23. BD ( 1) C 5- H 7 105. RY ( 3) C 4 1.66 2.24 0.054 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H6O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.19128 2. CR ( 1) C 2 1.99999 -10.31837 3. CR ( 1) O 3 1.99999 -19.19086 4. CR ( 1) C 4 1.99998 -10.23816 5. CR ( 1) C 5 1.99999 -10.17308 6. CR ( 1) O 9 1.99999 -19.12701 7. LP ( 1) O 3 1.96518 -0.51378 29(v),34(v),104(v),59(v) 61(v),24(v),32(v),25(r) 8. LP ( 2) O 3 1.76655 -0.34862 30(v),33(v),106(v),62(v) 66(v) 9. LP ( 1) O 9 1.97845 -0.57144 59(v),24(v),71(v),75(v) 28(v) 10. LP ( 2) O 9 1.84415 -0.28215 28(v),24(v),61(v),60(v) 11. BD ( 1) C 1- C 2 1.98438 -0.60002 31(v),162(v),83(v),29(g) 81(v) 12. BD ( 1) C 1- H 10 1.98680 -0.49598 28(v),29(v) 13. BD ( 1) C 1- H 11 1.97299 -0.49730 30(v),29(v) 14. BD ( 1) C 1- H 12 1.97299 -0.49730 30(v),29(v) 15. BD ( 1) C 2- O 3 1.99195 -0.81862 103(v),32(v),25(v),37(v) 16. BD ( 1) C 2- O 9 1.99715 -0.94850 24(g) 17. BD ( 2) C 2- O 9 1.99096 -0.40438 26(v),27(v),30(g) 18. BD ( 1) O 3- C 4 1.98961 -0.79902 24(v),59(v),35(v),126(v) 19. BD ( 1) C 4- C 5 1.98930 -0.65924 28(v),81(v),34(g),36(g) 35(g) 20. BD ( 2) C 4- C 5 1.98291 -0.29594 82(v) 21. BD ( 1) C 4- H 8 1.98390 -0.51792 36(v),125(v),32(g),81(v) 35(v),126(v),134(v) 22. BD ( 1) C 5- H 6 1.97802 -0.49332 31(v),103(v),105(v),34(v) 108(v),32(g) 23. BD ( 1) C 5- H 7 1.98256 -0.49474 34(v),31(v),104(v),105(v) 32(g) ------ non-Lewis ---------------------------------- 24. BD*( 1) C 1- C 2 0.04967 0.36751 25. BD*( 1) C 1- H 10 0.00360 0.39042 26. BD*( 1) C 1- H 11 0.00500 0.37524 27. BD*( 1) C 1- H 12 0.00500 0.37524 28. BD*( 1) C 2- O 3 0.11570 0.32070 29. BD*( 1) C 2- O 9 0.02052 0.62053 30. BD*( 2) C 2- O 9 0.20947 -0.00571 31. BD*( 1) O 3- C 4 0.03543 0.32332 32. BD*( 1) C 4- C 5 0.00644 0.64139 33. BD*( 2) C 4- C 5 0.07558 0.02249 34. BD*( 1) C 4- H 8 0.02492 0.41717 35. BD*( 1) C 5- H 6 0.00483 0.42651 36. BD*( 1) C 5- H 7 0.00873 0.42632 37. RY ( 1) C 1 0.00228 0.77397 38. RY ( 2) C 1 0.00101 0.91787 39. RY ( 3) C 1 0.00048 0.74088 40. RY ( 4) C 1 0.00023 1.46911 41. RY ( 5) C 1 0.00013 2.18100 42. RY ( 6) C 1 0.00013 1.33199 43. RY ( 7) C 1 0.00006 2.00024 44. RY ( 8) C 1 0.00003 3.38607 45. RY ( 9) C 1 0.00001 1.43376 46. RY (10) C 1 0.00000 5.14086 47. RY (11) C 1 0.00000 2.85630 48. RY (12) C 1 0.00000 2.39609 49. RY (13) C 1 0.00000 3.61378 50. RY (14) C 1 0.00000 7.83523 51. RY (15) C 1 0.00000 1.09886 52. RY (16) C 1 0.00000 2.10315 53. RY (17) C 1 0.00000 1.88533 54. RY (18) C 1 0.00000 2.63589 55. RY (19) C 1 0.00000 5.12106 56. RY (20) C 1 0.00000 2.99635 57. RY (21) C 1 0.00000 3.17679 58. RY (22) C 1 0.00000 5.83918 59. RY ( 1) C 2 0.01817 1.05931 60. RY ( 2) C 2 0.00574 1.77521 61. RY ( 3) C 2 0.00287 2.37195 62. RY ( 4) C 2 0.00276 1.97832 63. RY ( 5) C 2 0.00105 1.07940 64. RY ( 6) C 2 0.00089 2.26945 65. RY ( 7) C 2 0.00030 2.28847 66. RY ( 8) C 2 0.00023 1.58518 67. RY ( 9) C 2 0.00022 1.74627 68. RY (10) C 2 0.00012 5.26797 69. RY (11) C 2 0.00006 2.67494 70. RY (12) C 2 0.00001 1.95420 71. RY (13) C 2 0.00001 2.60525 72. RY (14) C 2 0.00000 2.52772 73. RY (15) C 2 0.00000 3.43470 74. RY (16) C 2 0.00000 3.37382 75. RY (17) C 2 0.00000 4.10977 76. RY (18) C 2 0.00000 2.43935 77. RY (19) C 2 0.00000 2.10114 78. RY (20) C 2 0.00000 2.59968 79. RY (21) C 2 0.00000 12.87613 80. RY (22) C 2 0.00000 1.01651 81. RY ( 1) O 3 0.00664 0.61164 82. RY ( 2) O 3 0.00273 0.65711 83. RY ( 3) O 3 0.00211 1.10299 84. RY ( 4) O 3 0.00054 1.58580 85. RY ( 5) O 3 0.00031 2.53779 86. RY ( 6) O 3 0.00022 2.34850 87. RY ( 7) O 3 0.00019 1.65382 88. RY ( 8) O 3 0.00010 2.48640 89. RY ( 9) O 3 0.00007 1.58621 90. RY (10) O 3 0.00004 2.31603 91. RY (11) O 3 0.00002 1.35873 92. RY (12) O 3 0.00000 6.27114 93. RY (13) O 3 0.00000 4.89743 94. RY (14) O 3 0.00000 4.27367 95. RY (15) O 3 0.00000 5.70322 96. RY (16) O 3 0.00000 3.56727 97. RY (17) O 3 0.00000 6.42970 98. RY (18) O 3 0.00000 48.14827 99. RY (19) O 3 0.00000 5.62199 100. RY (20) O 3 0.00000 6.73262 101. RY (21) O 3 0.00000 0.84003 102. RY (22) O 3 0.00000 6.66559 103. RY ( 1) C 4 0.00405 1.55356 104. RY ( 2) C 4 0.00312 1.37609 105. RY ( 3) C 4 0.00178 1.74362 106. RY ( 4) C 4 0.00141 1.45043 107. RY ( 5) C 4 0.00038 2.49269 108. RY ( 6) C 4 0.00024 2.41953 109. RY ( 7) C 4 0.00014 0.70502 110. RY ( 8) C 4 0.00011 2.55407 111. RY ( 9) C 4 0.00004 0.87733 112. RY (10) C 4 0.00004 2.52596 113. RY (11) C 4 0.00001 2.09813 114. RY (12) C 4 0.00000 1.79039 115. RY (13) C 4 0.00000 2.84924 116. RY (14) C 4 0.00000 3.83929 117. RY (15) C 4 0.00000 1.08294 118. RY (16) C 4 0.00000 2.59564 119. RY (17) C 4 0.00000 2.81560 120. RY (18) C 4 0.00000 5.61388 121. RY (19) C 4 0.00000 2.50862 122. RY (20) C 4 0.00000 13.61552 123. RY (21) C 4 0.00000 2.97536 124. RY (22) C 4 0.00000 4.83857 125. RY ( 1) C 5 0.00300 1.23236 126. RY ( 2) C 5 0.00076 2.54328 127. RY ( 3) C 5 0.00049 0.42272 128. RY ( 4) C 5 0.00016 1.50035 129. RY ( 5) C 5 0.00003 3.69387 130. RY ( 6) C 5 0.00002 3.55047 131. RY ( 7) C 5 0.00001 0.96934 132. RY ( 8) C 5 0.00001 1.04568 133. RY ( 9) C 5 0.00001 0.61082 134. RY (10) C 5 0.00000 4.17383 135. RY (11) C 5 0.00000 1.68504 136. RY (12) C 5 0.00000 1.45527 137. RY (13) C 5 0.00000 3.22709 138. RY (14) C 5 0.00000 3.25828 139. RY (15) C 5 0.00000 2.36511 140. RY (16) C 5 0.00000 2.14424 141. RY (17) C 5 0.00000 5.74417 142. RY (18) C 5 0.00000 3.24712 143. RY (19) C 5 0.00000 1.19849 144. RY (20) C 5 0.00000 3.01963 145. RY (21) C 5 0.00000 8.14505 146. RY (22) C 5 0.00000 3.12974 147. RY ( 1) H 6 0.00049 0.65957 148. RY ( 2) H 6 0.00018 1.75024 149. RY ( 3) H 6 0.00013 2.38490 150. RY ( 4) H 6 0.00003 2.15499 151. RY ( 5) H 6 0.00001 2.13782 152. RY ( 1) H 7 0.00158 0.47675 153. RY ( 2) H 7 0.00017 2.60339 154. RY ( 3) H 7 0.00014 1.75506 155. RY ( 4) H 7 0.00004 2.10706 156. RY ( 5) H 7 0.00001 2.12451 157. RY ( 1) H 8 0.00163 0.56094 158. RY ( 2) H 8 0.00022 2.35086 159. RY ( 3) H 8 0.00013 1.75610 160. RY ( 4) H 8 0.00009 2.42858 161. RY ( 5) H 8 0.00004 2.23246 162. RY ( 1) O 9 0.00245 0.89839 163. RY ( 2) O 9 0.00103 0.63195 164. RY ( 3) O 9 0.00028 0.56916 165. RY ( 4) O 9 0.00019 2.71626 166. RY ( 5) O 9 0.00009 1.38360 167. RY ( 6) O 9 0.00004 3.07552 168. RY ( 7) O 9 0.00003 2.77067 169. RY ( 8) O 9 0.00002 1.75550 170. RY ( 9) O 9 0.00001 4.76675 171. RY (10) O 9 0.00000 2.67571 172. RY (11) O 9 0.00000 4.16678 173. RY (12) O 9 0.00000 3.55570 174. RY (13) O 9 0.00000 7.45973 175. RY (14) O 9 0.00000 4.05862 176. RY (15) O 9 0.00000 4.98675 177. RY (16) O 9 0.00000 7.44841 178. RY (17) O 9 0.00000 6.32051 179. RY (18) O 9 0.00000 29.62450 180. RY (19) O 9 0.00000 6.65884 181. RY (20) O 9 0.00000 1.60255 182. RY (21) O 9 0.00000 7.54985 183. RY (22) O 9 0.00000 12.48777 184. RY ( 1) H 10 0.00061 0.53711 185. RY ( 2) H 10 0.00008 2.38533 186. RY ( 3) H 10 0.00005 2.11719 187. RY ( 4) H 10 0.00002 1.85001 188. RY ( 5) H 10 0.00001 2.15968 189. RY ( 1) H 11 0.00069 0.57984 190. RY ( 2) H 11 0.00010 2.43181 191. RY ( 3) H 11 0.00008 1.95917 192. RY ( 4) H 11 0.00004 1.98112 193. RY ( 5) H 11 0.00001 2.11378 194. RY ( 1) H 12 0.00069 0.57984 195. RY ( 2) H 12 0.00010 2.43181 196. RY ( 3) H 12 0.00008 1.95917 197. RY ( 4) H 12 0.00004 1.98112 198. RY ( 5) H 12 0.00001 2.11378 ------------------------------- Total Lewis 45.35776 ( 98.6038%) Valence non-Lewis 0.56491 ( 1.2281%) Rydberg non-Lewis 0.07732 ( 0.1681%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 2 9 2 END BOND S 1 2 S 1 10 S 1 11 S 1 12 S 2 3 D 2 9 S 3 4 D 4 5 S 4 8 S 5 6 S 5 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2686375 words of 99870006 available 10 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 13 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 4.39 kcal/mol for reference 2 Reference 1: rho*=0.64224, f(w)=0.91782 converged after 66 iterations Reference 2: rho*=1.13022, f(w)=0.93866 converged after 42 iterations Multi-ref( 2): D(W)=0.04889, F(W)=0.02991 converged after 223 iterations 1 reference structure has low weight (<35.0% of 56.0%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.64224 0.02775 0.91782 0.94093 0.94093 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 ---- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 0 0 2 0 0 0 3. O 0 1 2 1 0 0 0 0 0 0 0 0 4. C 0 0 1 0 2 0 0 1 0 0 0 0 5. C 0 0 0 2 0 1 1 0 0 0 0 0 6. H 0 0 0 0 1 0 0 0 0 0 0 0 7. H 0 0 0 0 1 0 0 0 0 0 0 0 8. H 0 0 0 1 0 0 0 0 0 0 0 0 9. O 0 2 0 0 0 0 0 0 2 0 0 0 10. H 1 0 0 0 0 0 0 0 0 0 0 0 11. H 1 0 0 0 0 0 0 0 0 0 0 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 70.23 2 (2) 9.32 C 2- O 3, ( C 2- O 9), ( O 3), O 9 3 5.77 ( C 2- O 3), C 2- O 9, O 3, ( O 9) 4 3.88 O 3- C 4, ( C 4- C 5), ( O 3), C 5 5 (2) 2.75 ( C 1- C 2), C 2- O 9, C 1, ( O 9) 6 1.31 C 1- C 2, ( C 1- H 11), ( C 2- O 9), O 9 7 1.31 C 1- C 2, ( C 1- H 12), ( C 2- O 9), O 9 8 1.00 ( O 3- C 4), C 4- C 5, ( C 5- H 6), O 3 9 0.66 ( C 1- C 2), C 2- O 3, ( O 3- C 4), C 4 10 0.62 C 4- C 5, ( C 4- H 8), ( C 5- H 7), H 7 11 0.52 C 4- C 5, ( C 4- H 8), ( C 5- H 7), H 8 12 0.46 O 3- C 4, ( C 4- H 8), ( O 3), H 8 13 0.40 ( C 4- C 5), ( C 4- H 8), C 4, H 8 14 0.39 C 1- C 2, ( C 1- H 10), ( C 2- O 3), O 3 15 0.39 ( O 3- C 4), C 4- C 5, ( C 5- H 6), H 6 16 0.35 ( C 2- O 3), O 3- C 4, ( C 4- C 5), C 5 17 0.22 ( O 3- C 4), C 4- C 5, ( C 5- H 7), O 3 18 0.20 C 1- C 2, ( C 1- H 11), ( C 2- O 9), H 11 19 0.20 C 1- C 2, ( C 1- H 12), ( C 2- O 9), H 12 20-21 0.03 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0276 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9572 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.9998 0.0002 1.0346 0.0000 0.0000 0.0000 0.0000 0.0000 1.9619 c 0.9572 --- 0.5727 0.0000 0.0000 0.0000 0.0000 0.0000 1.2249 i 0.0425 --- 0.4619 0.0000 0.0000 0.0000 0.0000 0.0000 0.7370 3. O t 0.0000 1.0346 1.9372 1.0243 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.5727 --- 0.5961 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4619 --- 0.4283 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0243 0.0106 1.9809 0.0000 0.0000 0.9800 0.0000 c 0.0000 0.0000 0.5961 --- 1.8995 0.0000 0.0000 0.7681 0.0000 i 0.0000 0.0000 0.4283 --- 0.0815 0.0000 0.0000 0.2119 0.0000 5. C t 0.0000 0.0000 0.0000 1.9809 0.0423 0.9861 0.9864 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.8995 --- 0.7879 0.7872 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0815 --- 0.1982 0.1992 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9861 0.0039 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7879 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1982 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.9864 0.0000 0.0062 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7872 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1992 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.9800 0.0000 0.0000 0.0000 0.0138 0.0000 c 0.0000 0.0000 0.0000 0.7681 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.2119 0.0000 0.0000 0.0000 --- 0.0000 9. O t 0.0000 1.9619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0342 c 0.0000 1.2249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.7370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 ---- ------ ------ ------ 1. C t 0.9961 0.9850 0.9850 c 0.7714 0.7625 0.7625 i 0.2247 0.2225 0.2225 2. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 3. O t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 9. O t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 i --- 0.0000 0.0000 11. H t 0.0000 0.0020 0.0000 c 0.0000 --- 0.0000 i 0.0000 --- 0.0000 12. H t 0.0000 0.0000 0.0020 c 0.0000 0.0000 --- i 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9658 3.2536 0.7122 2. C 3.9963 2.7548 1.2414 3. O 2.0589 1.1688 0.8901 4. C 3.9853 3.2637 0.7216 5. C 3.9534 3.4746 0.4789 6. H 0.9861 0.7879 0.1982 7. H 0.9864 0.7872 0.1992 8. H 0.9800 0.7681 0.2119 9. O 1.9619 1.2249 0.7370 10. H 0.9961 0.7714 0.2247 11. H 0.9850 0.7625 0.2225 12. H 0.9850 0.7625 0.2225 $NRTSTR STR ! Wgt = 70.23% LONE 3 2 9 2 END BOND S 1 2 S 1 10 S 1 11 S 1 12 S 2 3 D 2 9 S 3 4 D 4 5 S 4 8 S 5 6 S 5 7 END END $END Maximum scratch memory used by NBO was 3109172 words (23.72 MB) Maximum scratch memory used by G09NBO was 218337 words (1.67 MB) Read Unf file /scratch/webmo-13362/265108/Gau-8510.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H6O2 Cs vinyl acetate NAtoms= 12 NBasis= 198 NBsUse= 198 ICharg= 0 Multip= 1 NE= 46 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 12 LenBuf= 4000 N= 12 0 0 0 0 Recovered energy= -306.574920611 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-311+G(2d,p)\C4H6O2\BESSELMAN\29-May-2 018\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Conn ectivity\\C4H6O2 Cs vinyl acetate\\0,1\C\C,1,1.502041984\O,2,1.3697280 68,1,110.2310684\C,3,1.383751676,2,118.1115818,1,180.,0\C,4,1.32244251 7,3,120.0829926,2,180.,0\H,5,1.080584515,4,119.5060271,3,180.,0\H,5,1. 082213649,4,121.8648884,3,0.,0\H,4,1.080855579,5,125.3409804,6,0.,0\O, 2,1.200825797,1,126.1103075,3,180.,0\H,1,1.086722847,2,109.4402294,3,1 80.,0\H,1,1.091692504,2,109.9015093,3,-58.98639549,0\H,1,1.091692504,2 ,109.9015093,3,58.98639549,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=- 306.5749206\RMSD=2.481e-09\Dipole=0.5490526,0.,-0.4779028\Quadrupole=- 3.0001827,-1.1038925,4.1040752,0.,2.1927748,0.\PG=CS [SG(C4H4O2),X(H2) ]\\@ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 1 minutes 23.1 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 29 10:52:40 2018.