Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402105/Gau-8900.inp" -scrdir="/scratch/webmo-13362/402105/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8901. 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 8-Aug-2019 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=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=2/1,7; 99/5=1,9=1/99; ---------------- C4H8O2 342 EtOAc ---------------- 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 5 B7 4 A6 3 D5 0 H 4 B8 5 A7 6 D6 0 H 4 B9 5 A8 6 D7 0 O 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.50637 B2 1.34997 B3 1.44816 B4 1.51287 B5 1.09233 B6 1.09148 B7 1.09148 B8 1.09125 B9 1.09125 B10 1.20596 B11 1.08684 B12 1.09167 B13 1.09167 A1 111.12121 A2 116.19022 A3 107.6696 A4 109.64141 A5 111.05969 A6 111.05969 A7 112.10046 A8 112.10046 A9 125.32947 A10 109.47624 A11 109.98147 A12 109.98147 D1 180. D2 180. D3 180. D4 -60.37323 D5 60.37323 D6 60.66345 D7 -60.66345 D8 180. D9 180. D10 -59.00213 D11 59.00213 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 1.506371 3 8 0 1.259282 0.000000 1.992823 4 6 0 1.387235 0.000000 3.435320 5 6 0 2.863669 0.000000 3.765358 6 1 0 2.997563 0.000000 4.849454 7 1 0 3.356283 -0.885415 3.359515 8 1 0 3.356283 0.885415 3.359515 9 1 0 0.878498 0.881405 3.829185 10 1 0 0.878498 -0.881405 3.829185 11 8 0 -0.983871 0.000000 2.203751 12 1 0 -1.024654 0.000000 -0.362371 13 1 0 0.528372 0.879432 -0.373040 14 1 0 0.528372 -0.879432 -0.373040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506371 0.000000 3 O 2.357358 1.349973 0.000000 4 C 3.704841 2.375977 1.448161 0.000000 5 C 4.730594 3.647413 2.390802 1.512872 0.000000 6 H 5.701104 4.490166 3.343944 2.143112 1.092333 7 H 4.830625 3.934812 2.655037 2.160291 1.091484 8 H 4.830625 3.934812 2.655037 2.160291 1.091484 9 H 4.026325 2.635165 2.072220 1.091246 2.172982 10 H 4.026325 2.635165 2.072220 1.091246 2.172982 11 O 2.413404 1.205960 2.253048 2.671874 4.152370 12 H 1.086843 2.131223 3.280747 4.498852 5.670732 13 H 1.091667 2.141206 2.627725 4.001832 4.832531 14 H 1.091667 2.141206 2.627725 4.001832 4.832531 6 7 8 9 10 6 H 0.000000 7 H 1.769903 0.000000 8 H 1.769903 1.770830 0.000000 9 H 2.511625 3.079231 2.521909 0.000000 10 H 2.511625 2.521909 3.079231 1.762810 0.000000 11 O 4.780331 4.577848 4.577848 2.624372 2.624372 12 H 6.583415 5.816271 5.816271 4.687003 4.687003 13 H 5.843351 5.004372 4.682851 4.216786 4.569664 14 H 5.843351 4.682851 5.004372 4.569664 4.216786 11 12 13 14 11 O 0.000000 12 H 2.566446 0.000000 13 H 3.114503 1.784770 0.000000 14 H 3.114503 1.784770 1.758864 0.000000 Stoichiometry C4H8O2 Framework group CS[SG(C4H2O2),X(H6)] Deg. of freedom 22 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 2.314087 0.025275 0.000000 2 6 0 0.910560 -0.521777 0.000000 3 8 0 0.000000 0.474871 0.000000 4 6 0 -1.390481 0.070233 0.000000 5 6 0 -2.234166 1.326010 0.000000 6 1 0 -3.292873 1.057064 0.000000 7 1 0 -2.034929 1.932378 0.885415 8 1 0 -2.034929 1.932378 -0.885415 9 1 0 -1.572703 -0.546807 -0.881405 10 1 0 -1.572703 -0.546807 0.881405 11 8 0 0.618094 -1.691736 0.000000 12 1 0 3.023830 -0.797825 0.000000 13 1 0 2.469776 0.653046 -0.879432 14 1 0 2.469776 0.653046 0.879432 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4576033 2.0785756 1.7220127 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 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 **** 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 **** 13 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 **** 14 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 154 symmetry adapted cartesian basis functions of A' symmetry. There are 68 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 68 symmetry adapted basis functions of A" symmetry. 210 basis functions, 316 primitive gaussians, 222 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.3204161923 Hartrees. NAtoms= 14 NActive= 14 NUniq= 11 SFac= 1.62D+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= 210 RedAO= T EigKep= 4.64D-05 NBF= 142 68 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 142 68 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") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -307.811504431 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16921 -19.11202 -10.30293 -10.23096 -10.18163 Alpha occ. eigenvalues -- -10.17253 -1.10911 -1.02301 -0.79259 -0.74452 Alpha occ. eigenvalues -- -0.64556 -0.57482 -0.50269 -0.49877 -0.47599 Alpha occ. eigenvalues -- -0.45235 -0.42263 -0.40878 -0.39761 -0.39363 Alpha occ. eigenvalues -- -0.36277 -0.35991 -0.31071 -0.28186 Alpha virt. eigenvalues -- 0.00097 0.00116 0.01520 0.03114 0.03595 Alpha virt. eigenvalues -- 0.04537 0.05371 0.06110 0.07196 0.08049 Alpha virt. eigenvalues -- 0.08844 0.09175 0.11183 0.11633 0.11925 Alpha virt. eigenvalues -- 0.13896 0.14369 0.16051 0.16216 0.18489 Alpha virt. eigenvalues -- 0.18671 0.19773 0.20035 0.21310 0.22424 Alpha virt. eigenvalues -- 0.23650 0.24109 0.24726 0.26477 0.26864 Alpha virt. eigenvalues -- 0.28710 0.29271 0.32209 0.33249 0.34356 Alpha virt. eigenvalues -- 0.35504 0.38806 0.39124 0.41186 0.44351 Alpha virt. eigenvalues -- 0.45823 0.46434 0.47804 0.48042 0.53187 Alpha virt. eigenvalues -- 0.53778 0.54534 0.56202 0.57563 0.58814 Alpha virt. eigenvalues -- 0.59781 0.60006 0.62379 0.64588 0.65439 Alpha virt. eigenvalues -- 0.67059 0.69775 0.71454 0.72983 0.76518 Alpha virt. eigenvalues -- 0.78524 0.79503 0.81372 0.85126 0.87570 Alpha virt. eigenvalues -- 0.89845 0.91384 0.97069 0.98385 0.98505 Alpha virt. eigenvalues -- 1.04424 1.07515 1.08273 1.10145 1.13401 Alpha virt. eigenvalues -- 1.13971 1.16709 1.17950 1.18321 1.20414 Alpha virt. eigenvalues -- 1.21470 1.25410 1.26032 1.31866 1.33638 Alpha virt. eigenvalues -- 1.43304 1.43870 1.44971 1.45704 1.51148 Alpha virt. eigenvalues -- 1.54837 1.56776 1.62246 1.67797 1.68637 Alpha virt. eigenvalues -- 1.71891 1.73998 1.76351 1.78095 1.84479 Alpha virt. eigenvalues -- 1.87388 1.96307 1.96897 1.99880 2.04910 Alpha virt. eigenvalues -- 2.09525 2.13240 2.15810 2.20912 2.21055 Alpha virt. eigenvalues -- 2.22915 2.22999 2.28405 2.29270 2.34151 Alpha virt. eigenvalues -- 2.34450 2.36409 2.39390 2.45744 2.47180 Alpha virt. eigenvalues -- 2.48431 2.53714 2.56364 2.62060 2.64394 Alpha virt. eigenvalues -- 2.67270 2.67806 2.71655 2.73959 2.80064 Alpha virt. eigenvalues -- 2.83158 2.85925 2.88755 3.11159 3.13303 Alpha virt. eigenvalues -- 3.17176 3.23637 3.23929 3.24428 3.30174 Alpha virt. eigenvalues -- 3.31765 3.32422 3.34184 3.38729 3.41490 Alpha virt. eigenvalues -- 3.42438 3.46004 3.46805 3.51321 3.55187 Alpha virt. eigenvalues -- 3.56583 3.59673 3.63643 3.70112 3.73481 Alpha virt. eigenvalues -- 3.93952 4.03888 4.19364 4.20286 4.22383 Alpha virt. eigenvalues -- 4.22626 4.27227 4.38137 4.49864 4.99841 Alpha virt. eigenvalues -- 5.06523 5.28376 5.37604 5.75785 6.07751 Alpha virt. eigenvalues -- 6.77675 6.88258 6.94234 7.00966 7.01969 Alpha virt. eigenvalues -- 7.12179 7.21869 7.25215 7.44083 7.48905 Alpha virt. eigenvalues -- 23.91159 23.98193 23.99500 24.14703 49.98716 Alpha virt. eigenvalues -- 50.00439 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16921 -19.11202 -10.30293 -10.23096 -10.18163 1 1 C 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0.00123 0.00578 -0.00877 -0.00006 0.00579 43 5PY -0.00088 0.00202 -0.00648 0.00193 0.00191 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00003 0.00023 -0.00111 0.00016 -0.00005 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.00006 0.00011 -0.00072 -0.00014 0.00016 49 6D-2 -0.00003 -0.00007 0.00017 0.00011 0.00016 50 7D 0 -0.00120 -0.00104 -0.00198 -0.00089 0.00019 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00082 0.00109 -0.00340 0.00062 -0.00267 54 7D-2 0.00061 -0.00067 0.00039 0.00035 -0.00287 55 3 O 1S 0.55132 0.00005 -0.00004 -0.00002 0.00000 56 2S 0.46963 0.00004 -0.00012 -0.00009 0.00003 57 2PX -0.00030 0.00007 0.00018 -0.00009 0.00007 58 2PY -0.00116 -0.00004 -0.00021 -0.00001 -0.00006 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.01514 0.00016 0.00134 0.00072 -0.00006 61 3PX 0.00016 -0.00036 -0.00012 -0.00042 -0.00036 62 3PY -0.00005 0.00013 0.00014 -0.00015 0.00033 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.01916 -0.00185 -0.00549 0.00102 -0.00443 65 4PX 0.00070 0.00160 -0.00314 0.00198 -0.00081 66 4PY 0.00458 0.00199 0.00315 0.00054 0.00081 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.00581 -0.00190 0.00726 0.00930 -0.00366 69 5PX -0.00021 0.00104 0.00731 -0.00719 0.00286 70 5PY 0.00295 0.00023 -0.00384 -0.00170 0.00099 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 -0.00029 -0.00004 -0.00020 -0.00012 0.00005 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00012 -0.00007 -0.00002 0.00019 0.00003 76 6D-2 -0.00008 0.00001 -0.00027 0.00023 -0.00003 77 7D 0 0.00100 0.00025 0.00108 0.00045 -0.00007 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 -0.00037 0.00040 0.00001 -0.00071 -0.00028 81 7D-2 0.00014 0.00006 0.00141 -0.00099 0.00027 82 4 C 1S 0.00003 0.00001 -0.00006 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2S 0.00042 0.00006 -0.00037 -0.00023 -0.00019 144 3S 0.00003 0.00015 0.00007 -0.00081 0.00022 145 4PX -0.00007 -0.00001 0.00007 -0.00003 0.00001 146 4PY 0.00000 -0.00001 0.00008 0.00000 0.00006 147 4PZ -0.00002 -0.00001 0.00003 0.00012 0.00003 148 8 H 1S 0.00001 0.00000 0.00000 -0.00005 0.00000 149 2S 0.00042 0.00006 -0.00037 -0.00023 -0.00019 150 3S 0.00003 0.00015 0.00007 -0.00081 0.00022 151 4PX -0.00007 -0.00001 0.00007 -0.00003 0.00001 152 4PY 0.00000 -0.00001 0.00008 0.00000 0.00006 153 4PZ 0.00002 0.00001 -0.00003 -0.00012 -0.00003 154 9 H 1S 0.00012 0.00007 0.00010 0.00011 0.00008 155 2S -0.00117 -0.00057 -0.00018 -0.00456 -0.00021 156 3S 0.00037 -0.00015 -0.00102 0.00327 0.00059 157 4PX -0.00022 -0.00010 -0.00022 -0.00034 -0.00010 158 4PY -0.00014 -0.00002 0.00014 -0.00130 0.00002 159 4PZ -0.00008 -0.00011 -0.00004 -0.00184 -0.00002 160 10 H 1S 0.00012 0.00007 0.00010 0.00011 0.00008 161 2S -0.00117 -0.00057 -0.00018 -0.00456 -0.00021 162 3S 0.00037 -0.00015 -0.00102 0.00327 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0.00000 183 6D 0 -0.00003 -0.00018 -0.00016 0.00000 0.00004 184 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 185 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 186 6D+2 -0.00004 -0.00024 -0.00021 0.00000 0.00004 187 6D-2 -0.00009 0.00012 0.00012 -0.00001 0.00009 188 7D 0 0.00019 0.00049 0.00163 0.00007 -0.00013 189 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 190 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 191 7D+2 0.00029 0.00045 0.00231 0.00003 -0.00021 192 7D-2 0.00050 -0.00020 -0.00137 0.00009 -0.00072 193 12 H 1S -0.00002 -0.00001 -0.00005 0.00002 0.00026 194 2S -0.00080 0.00005 -0.00063 0.00034 -0.00302 195 3S -0.00029 0.00077 -0.00119 0.00138 0.00315 196 4PX 0.00018 -0.00008 0.00018 -0.00008 0.00120 197 4PY -0.00007 -0.00015 -0.00008 -0.00008 -0.00153 198 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 199 13 H 1S 0.00003 -0.00005 -0.00013 0.00004 0.00014 200 2S 0.00028 0.00034 -0.00035 -0.00066 -0.00362 201 3S 0.00045 0.00005 -0.00078 0.00019 0.00371 202 4PX 0.00005 0.00000 -0.00006 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0.00000 0.00000 0.00000 199 13 H 1S 0.00003 -0.00008 0.00000 0.00000 0.00000 200 2S 0.00012 -0.00038 0.00000 0.00000 0.00000 201 3S 0.00000 -0.00038 0.00000 0.00000 0.00000 202 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000 203 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000 204 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 205 14 H 1S 0.00003 -0.00008 0.00000 0.00000 0.00000 206 2S 0.00012 -0.00038 0.00000 0.00000 0.00000 207 3S 0.00000 -0.00038 0.00000 0.00000 0.00000 208 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000 209 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000 210 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 190 186 6D+2 0.00027 187 6D-2 0.00000 0.00015 188 7D 0 0.00000 0.00000 0.00022 189 7D+1 0.00000 0.00000 0.00000 0.00011 190 7D-1 0.00000 0.00000 0.00000 0.00000 0.00210 191 7D+2 0.00020 0.00000 0.00000 0.00000 0.00000 192 7D-2 0.00000 0.00018 0.00000 0.00000 0.00000 193 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00000 0.00000 0.00000 195 3S 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 197 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 198 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 199 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 202 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 205 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 206 2S 0.00000 0.00000 0.00000 0.00000 0.00000 207 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 208 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 192 193 194 195 191 7D+2 0.00082 192 7D-2 0.00000 0.00135 193 12 H 1S 0.00000 0.00000 0.08301 194 2S -0.00001 -0.00003 0.08143 0.16105 195 3S 0.00000 -0.00002 0.01142 0.03467 0.01583 196 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 197 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 198 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 199 13 H 1S 0.00000 0.00000 -0.00001 -0.00056 -0.00164 200 2S 0.00000 0.00000 -0.00060 -0.00421 -0.00611 201 3S 0.00000 0.00002 -0.00196 -0.00708 -0.00387 202 4PX 0.00000 0.00000 0.00002 0.00016 0.00006 203 4PY 0.00000 0.00000 0.00003 0.00031 0.00002 204 4PZ 0.00000 0.00000 -0.00001 -0.00011 -0.00012 205 14 H 1S 0.00000 0.00000 -0.00001 -0.00056 -0.00164 206 2S 0.00000 0.00000 -0.00060 -0.00421 -0.00611 207 3S 0.00000 0.00002 -0.00196 -0.00708 -0.00387 208 4PX 0.00000 0.00000 0.00002 0.00016 0.00006 209 4PY 0.00000 0.00000 0.00003 0.00031 0.00002 210 4PZ 0.00000 0.00000 -0.00001 -0.00011 -0.00012 196 197 198 199 200 196 4PX 0.00084 197 4PY 0.00000 0.00095 198 4PZ 0.00000 0.00000 0.00030 199 13 H 1S -0.00001 0.00002 0.00003 0.08203 200 2S -0.00009 0.00015 0.00030 0.08190 0.16509 201 3S -0.00008 -0.00010 0.00012 0.01318 0.04118 202 4PX 0.00000 0.00001 0.00000 0.00000 0.00000 203 4PY 0.00001 0.00002 0.00002 0.00000 0.00000 204 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 205 14 H 1S -0.00001 0.00002 0.00003 -0.00001 -0.00054 206 2S -0.00009 0.00015 0.00030 -0.00054 -0.00418 207 3S -0.00008 -0.00010 0.00012 -0.00184 -0.00710 208 4PX 0.00000 0.00001 0.00000 0.00000 0.00000 209 4PY 0.00001 0.00002 0.00002 0.00000 0.00000 210 4PZ 0.00000 0.00001 0.00000 0.00006 0.00045 201 202 203 204 205 201 3S 0.02199 202 4PX 0.00000 0.00033 203 4PY 0.00000 0.00000 0.00073 204 4PZ 0.00000 0.00000 0.00000 0.00102 205 14 H 1S -0.00184 0.00000 0.00000 0.00006 0.08203 206 2S -0.00710 0.00000 0.00000 0.00045 0.08190 207 3S -0.00448 0.00000 0.00000 -0.00002 0.01318 208 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4PZ -0.00002 0.00000 0.00000 0.00008 0.00000 206 207 208 209 210 206 2S 0.16509 207 3S 0.04118 0.02199 208 4PX 0.00000 0.00000 0.00033 209 4PY 0.00000 0.00000 0.00000 0.00073 210 4PZ 0.00000 0.00000 0.00000 0.00000 0.00102 Gross orbital populations: 1 1 1 C 1S 1.10311 2 2S 0.88538 3 2PX 0.21243 4 2PY 0.22875 5 2PZ 0.22458 6 3S 0.74649 7 3PX 0.48661 8 3PY 0.50553 9 3PZ 0.50092 10 4S 0.46467 11 4PX 0.26826 12 4PY 0.30826 13 4PZ 0.31518 14 5S 0.18648 15 5PX -0.00067 16 5PY 0.01881 17 5PZ 0.00908 18 6D 0 0.00261 19 6D+1 0.00049 20 6D-1 0.00328 21 6D+2 0.00203 22 6D-2 0.00327 23 7D 0 0.00125 24 7D+1 0.00787 25 7D-1 0.00315 26 7D+2 0.00715 27 7D-2 0.01124 28 2 C 1S 1.10371 29 2S 0.88469 30 2PX 0.22339 31 2PY 0.24032 32 2PZ 0.15370 33 3S 0.78959 34 3PX 0.50013 35 3PY 0.45386 36 3PZ 0.36851 37 4S 0.17859 38 4PX 0.03990 39 4PY -0.06426 40 4PZ 0.20766 41 5S -0.11932 42 5PX 0.01497 43 5PY 0.03921 44 5PZ 0.02594 45 6D 0 0.00346 46 6D+1 0.00257 47 6D-1 0.00871 48 6D+2 0.01328 49 6D-2 0.01961 50 7D 0 0.00124 51 7D+1 0.02181 52 7D-1 0.06110 53 7D+2 0.08146 54 7D-2 0.10926 55 3 O 1S 1.08392 56 2S 0.90895 57 2PX 0.27101 58 2PY 0.33836 59 2PZ 0.36401 60 3S 0.99915 61 3PX 0.60796 62 3PY 0.70980 63 3PZ 0.74576 64 4S 0.87779 65 4PX 0.36252 66 4PY 0.49712 67 4PZ 0.59405 68 5S 0.01574 69 5PX -0.05276 70 5PY 0.01986 71 5PZ 0.01552 72 6D 0 0.00035 73 6D+1 0.00016 74 6D-1 0.00024 75 6D+2 0.00047 76 6D-2 0.00107 77 7D 0 0.00394 78 7D+1 0.00539 79 7D-1 0.00503 80 7D+2 0.00828 81 7D-2 0.01311 82 4 C 1S 1.10339 83 2S 0.88527 84 2PX 0.16260 85 2PY 0.22891 86 2PZ 0.24057 87 3S 0.76159 88 3PX 0.38819 89 3PY 0.52171 90 3PZ 0.52275 91 4S 0.36919 92 4PX 0.11860 93 4PY 0.24391 94 4PZ 0.29126 95 5S -0.05414 96 5PX -0.02044 97 5PY -0.03548 98 5PZ 0.01183 99 6D 0 0.00369 100 6D+1 0.00241 101 6D-1 0.00470 102 6D+2 0.00545 103 6D-2 0.00441 104 7D 0 0.00880 105 7D+1 0.02427 106 7D-1 0.02591 107 7D+2 0.03111 108 7D-2 0.02513 109 5 C 1S 1.10312 110 2S 0.88550 111 2PX 0.22068 112 2PY 0.21575 113 2PZ 0.22591 114 3S 0.74518 115 3PX 0.49324 116 3PY 0.49320 117 3PZ 0.49548 118 4S 0.44963 119 4PX 0.30059 120 4PY 0.26564 121 4PZ 0.31775 122 5S 0.18041 123 5PX 0.01073 124 5PY -0.00482 125 5PZ 0.01582 126 6D 0 0.00266 127 6D+1 0.00050 128 6D-1 0.00398 129 6D+2 0.00252 130 6D-2 0.00263 131 7D 0 0.00342 132 7D+1 0.00176 133 7D-1 0.01700 134 7D+2 0.00572 135 7D-2 0.00780 136 6 H 1S 0.27867 137 2S 0.49376 138 3S 0.07633 139 4PX 0.01473 140 4PY 0.00494 141 4PZ 0.00505 142 7 H 1S 0.27948 143 2S 0.49573 144 3S 0.07656 145 4PX 0.00497 146 4PY 0.00813 147 4PZ 0.01144 148 8 H 1S 0.27948 149 2S 0.49573 150 3S 0.07656 151 4PX 0.00497 152 4PY 0.00813 153 4PZ 0.01144 154 9 H 1S 0.28269 155 2S 0.49446 156 3S 0.07088 157 4PX 0.00316 158 4PY 0.00906 159 4PZ 0.01166 160 10 H 1S 0.28269 161 2S 0.49446 162 3S 0.07088 163 4PX 0.00316 164 4PY 0.00906 165 4PZ 0.01166 166 11 O 1S 1.08393 167 2S 0.90904 168 2PX 0.37813 169 2PY 0.31181 170 2PZ 0.28272 171 3S 1.01196 172 3PX 0.76155 173 3PY 0.65204 174 3PZ 0.59908 175 4S 0.89767 176 4PX 0.57927 177 4PY 0.34794 178 4PZ 0.49495 179 5S 0.04954 180 5PX 0.03549 181 5PY 0.00514 182 5PZ 0.02234 183 6D 0 0.00051 184 6D+1 0.00004 185 6D-1 0.00072 186 6D+2 0.00142 187 6D-2 0.00080 188 7D 0 0.00170 189 7D+1 0.00075 190 7D-1 0.01225 191 7D+2 0.00613 192 7D-2 0.00744 193 12 H 1S 0.27897 194 2S 0.48843 195 3S 0.06051 196 4PX 0.00942 197 4PY 0.01077 198 4PZ 0.00494 199 13 H 1S 0.27587 200 2S 0.49075 201 3S 0.06789 202 4PX 0.00489 203 4PY 0.00864 204 4PZ 0.01156 205 14 H 1S 0.27587 206 2S 0.49075 207 3S 0.06789 208 4PX 0.00489 209 4PY 0.00864 210 4PZ 0.01156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342899 0.075577 -0.120159 -0.053695 0.000932 0.000658 2 C 0.075577 4.869616 0.252866 -0.117378 0.022954 0.003449 3 O -0.120159 0.252866 8.323195 0.128155 -0.049405 0.010805 4 C -0.053695 -0.117378 0.128155 5.123649 0.112822 -0.053396 5 C 0.000932 0.022954 -0.049405 0.112822 5.190248 0.417031 6 H 0.000658 0.003449 0.010805 -0.053396 0.417031 0.556146 7 H -0.000421 -0.001671 -0.001974 -0.035207 0.414087 -0.027547 8 H -0.000421 -0.001671 -0.001974 -0.035207 0.414087 -0.027547 9 H 0.001178 -0.001220 -0.038963 0.427621 -0.039292 -0.003295 10 H 0.001178 -0.001220 -0.038963 0.427621 -0.039292 -0.003295 11 O 0.017523 0.392997 -0.075443 -0.052273 0.018277 0.000478 12 H 0.467084 -0.085387 0.006674 -0.002733 0.000282 -0.000001 13 H 0.386955 -0.022915 0.000992 0.002792 -0.000477 -0.000001 14 H 0.386955 -0.022915 0.000992 0.002792 -0.000477 -0.000001 7 8 9 10 11 12 1 C -0.000421 -0.000421 0.001178 0.001178 0.017523 0.467084 2 C -0.001671 -0.001671 -0.001220 -0.001220 0.392997 -0.085387 3 O -0.001974 -0.001974 -0.038963 -0.038963 -0.075443 0.006674 4 C -0.035207 -0.035207 0.427621 0.427621 -0.052273 -0.002733 5 C 0.414087 0.414087 -0.039292 -0.039292 0.018277 0.000282 6 H -0.027547 -0.027547 -0.003295 -0.003295 0.000478 -0.000001 7 H 0.560479 -0.031194 0.007039 -0.007071 -0.000216 0.000001 8 H -0.031194 0.560479 -0.007071 0.007039 -0.000216 0.000001 9 H 0.007039 -0.007071 0.567176 -0.041863 0.000557 0.000041 10 H -0.007071 0.007039 -0.041863 0.567176 0.000557 0.000041 11 O -0.000216 -0.000216 0.000557 0.000557 8.150843 0.000546 12 H 0.000001 0.000001 0.000041 0.000041 0.000546 0.517014 13 H 0.000017 -0.000017 0.000036 -0.000037 0.000377 -0.025257 14 H -0.000017 0.000017 -0.000037 0.000036 0.000377 -0.025257 13 14 1 C 0.386955 0.386955 2 C -0.022915 -0.022915 3 O 0.000992 0.000992 4 C 0.002792 0.002792 5 C -0.000477 -0.000477 6 H -0.000001 -0.000001 7 H 0.000017 -0.000017 8 H -0.000017 0.000017 9 H 0.000036 -0.000037 10 H -0.000037 0.000036 11 O 0.000377 0.000377 12 H -0.025257 -0.025257 13 H 0.543699 -0.026566 14 H -0.026566 0.543699 Mulliken charges: 1 1 C -0.506241 2 C 0.636919 3 O -0.396798 4 C 0.124437 5 C -0.461778 6 H 0.126516 7 H 0.123694 8 H 0.123694 9 H 0.128094 10 H 0.128094 11 O -0.454386 12 H 0.146951 13 H 0.140402 14 H 0.140402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.078486 2 C 0.636919 3 O -0.396798 4 C 0.380625 5 C -0.087873 11 O -0.454386 Electronic spatial extent (au): = 722.5476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3558 Y= 2.0698 Z= 0.0000 Tot= 2.1002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7147 YY= -43.5405 ZZ= -35.9805 XY= 1.0644 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0305 YY= -6.7953 ZZ= 0.7648 XY= 1.0644 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1550 YYY= 8.2902 ZZZ= 0.0000 XYY= -3.0235 XXY= -0.4014 XXZ= 0.0000 XZZ= 1.0615 YZZ= -0.4202 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -626.5788 YYYY= -279.2029 ZZZZ= -55.7711 XXXY= 88.1430 XXXZ= 0.0000 YYYX= 98.8443 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.9202 XXZZ= -117.4731 YYZZ= -49.8047 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 32.3197 N-N= 2.433204161923D+02 E-N=-1.206626938851D+03 KE= 3.065941930974D+02 Symmetry A' KE= 2.921283245433D+02 Symmetry A" KE= 1.446586855403D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.169212 29.127332 2 O -19.112024 29.127303 3 O -10.302934 15.958165 4 O -10.230963 15.959243 5 O -10.181625 15.953364 6 O -10.172531 15.954664 7 O -1.109113 2.513571 8 O -1.023009 2.846081 9 O -0.792591 1.538202 10 O -0.744518 1.455735 11 O -0.645557 1.592750 12 O -0.574817 1.757733 13 O -0.502695 1.236224 14 O -0.498769 1.724197 15 O -0.475995 2.055427 16 O -0.452351 1.080697 17 O -0.422628 1.203608 18 O -0.408783 1.457232 19 O -0.397614 1.283285 20 O -0.393628 1.441853 21 O -0.362766 1.458469 22 O -0.359912 1.975270 23 O -0.310713 2.174259 24 O -0.281860 2.422432 25 V 0.000971 1.979870 26 V 0.001157 0.361888 27 V 0.015198 0.346145 28 V 0.031144 0.304417 29 V 0.035950 0.258029 30 V 0.045371 0.252017 31 V 0.053710 0.281528 32 V 0.061098 0.294291 33 V 0.071959 0.396675 34 V 0.080487 0.343940 35 V 0.088444 0.281592 36 V 0.091752 0.445733 37 V 0.111827 0.386264 38 V 0.116334 1.048991 39 V 0.119246 0.367719 40 V 0.138962 0.561481 41 V 0.143690 0.715198 42 V 0.160508 0.684533 43 V 0.162159 0.418810 44 V 0.184891 0.717601 45 V 0.186706 0.604582 46 V 0.197732 0.741223 47 V 0.200349 1.267429 48 V 0.213095 1.004696 49 V 0.224244 1.065644 50 V 0.236495 0.958226 51 V 0.241088 1.241205 52 V 0.247256 1.001047 53 V 0.264770 0.877145 54 V 0.268637 0.806099 55 V 0.287101 0.708936 56 V 0.292713 0.728163 57 V 0.322086 1.252233 58 V 0.332487 1.536924 59 V 0.343558 0.800361 60 V 0.355038 1.367512 61 V 0.388059 1.016380 62 V 0.391245 0.856434 63 V 0.411864 0.908542 64 V 0.443506 1.045124 65 V 0.458228 1.729054 66 V 0.464339 1.278034 67 V 0.478044 1.418417 68 V 0.480416 1.020674 69 V 0.531872 1.896148 70 V 0.537776 1.506557 71 V 0.545345 1.365951 72 V 0.562018 1.619127 73 V 0.575630 1.484204 74 V 0.588141 1.695568 75 V 0.597807 1.522585 76 V 0.600055 1.506925 77 V 0.623793 2.086463 78 V 0.645879 1.643364 79 V 0.654389 1.778362 80 V 0.670589 1.750455 81 V 0.697751 1.767625 82 V 0.714537 1.819919 83 V 0.729827 1.990138 84 V 0.765176 1.494620 85 V 0.785238 2.135690 86 V 0.795033 1.522388 87 V 0.813718 1.991816 88 V 0.851255 1.822837 89 V 0.875704 1.701404 90 V 0.898447 1.646439 91 V 0.913837 1.493763 92 V 0.970694 1.644313 93 V 0.983852 1.864973 94 V 0.985052 1.829959 95 V 1.044245 2.000865 96 V 1.075149 1.982767 97 V 1.082728 1.980055 98 V 1.101448 2.129776 99 V 1.134014 2.199695 100 V 1.139706 1.822413 101 V 1.167088 2.252119 102 V 1.179502 2.575928 103 V 1.183208 2.202035 104 V 1.204139 2.190148 105 V 1.214696 1.946997 106 V 1.254099 2.372387 107 V 1.260320 2.321746 108 V 1.318658 2.449687 109 V 1.336384 2.401839 110 V 1.433043 2.745234 111 V 1.438700 2.093524 112 V 1.449709 2.097980 113 V 1.457038 2.896494 114 V 1.511477 3.108941 115 V 1.548366 2.415238 116 V 1.567757 2.377165 117 V 1.622462 3.610335 118 V 1.677971 3.310802 119 V 1.686374 2.434277 120 V 1.718909 2.436794 121 V 1.739982 3.439621 122 V 1.763513 2.686063 123 V 1.780948 2.596405 124 V 1.844786 2.784550 125 V 1.873876 2.758229 126 V 1.963069 2.846799 127 V 1.968967 3.146762 128 V 1.998803 3.300123 129 V 2.049104 3.256886 130 V 2.095254 3.105228 131 V 2.132402 3.757101 132 V 2.158100 3.760303 133 V 2.209121 4.032460 134 V 2.210545 3.484838 135 V 2.229151 4.050276 136 V 2.229990 3.613591 137 V 2.284055 4.175379 138 V 2.292697 4.056587 139 V 2.341513 4.154976 140 V 2.344500 3.177392 141 V 2.364092 4.139466 142 V 2.393904 3.261368 143 V 2.457436 3.563877 144 V 2.471799 3.565518 145 V 2.484307 3.270937 146 V 2.537137 3.806403 147 V 2.563640 4.037539 148 V 2.620599 4.389304 149 V 2.643941 4.035942 150 V 2.672700 4.002817 151 V 2.678062 4.036113 152 V 2.716551 4.151459 153 V 2.739591 4.252688 154 V 2.800639 4.540017 155 V 2.831577 4.725090 156 V 2.859246 5.872543 157 V 2.887553 5.014596 158 V 3.111588 5.497882 159 V 3.133032 5.970446 160 V 3.171763 5.917621 161 V 3.236365 5.965971 162 V 3.239294 6.242959 163 V 3.244277 5.798758 164 V 3.301741 5.514991 165 V 3.317652 5.230865 166 V 3.324215 5.559467 167 V 3.341837 5.529132 168 V 3.387287 5.462724 169 V 3.414902 5.170570 170 V 3.424376 5.151026 171 V 3.460039 5.460879 172 V 3.468051 5.621582 173 V 3.513213 5.801222 174 V 3.551869 5.790016 175 V 3.565828 6.173579 176 V 3.596729 5.336026 177 V 3.636430 6.483869 178 V 3.701116 6.265965 179 V 3.734806 5.998717 180 V 3.939519 6.589970 181 V 4.038881 6.416888 182 V 4.193641 6.208042 183 V 4.202857 6.242222 184 V 4.223825 6.317348 185 V 4.226260 6.339430 186 V 4.272267 6.518145 187 V 4.381374 7.438926 188 V 4.498638 7.181889 189 V 4.998410 11.777093 190 V 5.065231 11.810567 191 V 5.283758 11.879416 192 V 5.376042 11.772283 193 V 5.757855 12.214599 194 V 6.077513 12.249376 195 V 6.776746 10.188272 196 V 6.882578 10.316452 197 V 6.942345 10.382030 198 V 7.009659 10.432301 199 V 7.019695 10.473776 200 V 7.121790 10.532130 201 V 7.218695 10.660789 202 V 7.252151 10.698414 203 V 7.440833 10.887755 204 V 7.489053 10.993278 205 V 23.911586 60.319457 206 V 23.981931 60.370077 207 V 23.995002 60.403293 208 V 24.147033 60.497322 209 V 49.987163 123.691713 210 V 50.004390 123.688889 Total kinetic energy from orbitals= 3.065941930974D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C4H8O2 342 EtOAc Storage needed: 133260 in NPA, 177253 in NBO ( 33553312 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99927 -10.04248 2 C 1 S Val( 2S) 1.11967 -0.27732 3 C 1 S Ryd( 4S) 0.00045 1.10731 4 C 1 S Ryd( 3S) 0.00009 0.82329 5 C 1 S Ryd( 5S) 0.00000 23.17735 6 C 1 px Val( 2p) 1.10462 -0.11980 7 C 1 px Ryd( 3p) 0.00140 0.69066 8 C 1 px Ryd( 4p) 0.00018 0.80654 9 C 1 px Ryd( 5p) 0.00009 2.35061 10 C 1 py Val( 2p) 1.21214 -0.11237 11 C 1 py Ryd( 3p) 0.00210 0.68473 12 C 1 py Ryd( 4p) 0.00003 0.82936 13 C 1 py Ryd( 5p) 0.00003 2.51325 14 C 1 pz Val( 2p) 1.21793 -0.11784 15 C 1 pz Ryd( 3p) 0.00026 0.59365 16 C 1 pz Ryd( 4p) 0.00003 0.70355 17 C 1 pz Ryd( 5p) 0.00002 2.51271 18 C 1 dxy Ryd( 3d) 0.00124 1.70378 19 C 1 dxy Ryd( 4d) 0.00012 3.21045 20 C 1 dxz Ryd( 3d) 0.00025 1.22406 21 C 1 dxz Ryd( 4d) 0.00011 2.86062 22 C 1 dyz Ryd( 3d) 0.00168 1.56381 23 C 1 dyz Ryd( 4d) 0.00010 3.15979 24 C 1 dx2y2 Ryd( 3d) 0.00186 1.58284 25 C 1 dx2y2 Ryd( 4d) 0.00013 3.11074 26 C 1 dz2 Ryd( 3d) 0.00126 1.60815 27 C 1 dz2 Ryd( 4d) 0.00005 3.18716 28 C 2 S Cor( 1S) 1.99947 -10.18747 29 C 2 S Val( 2S) 0.77681 -0.14449 30 C 2 S Ryd( 3S) 0.00332 0.80631 31 C 2 S Ryd( 4S) 0.00011 4.03737 32 C 2 S Ryd( 5S) 0.00004 19.38523 33 C 2 px Val( 2p) 0.87990 -0.05824 34 C 2 px Ryd( 4p) 0.00439 1.44429 35 C 2 px Ryd( 3p) 0.00057 0.46852 36 C 2 px Ryd( 5p) 0.00015 2.13150 37 C 2 py Val( 2p) 0.73566 0.00459 38 C 2 py Ryd( 4p) 0.01990 1.08653 39 C 2 py Ryd( 3p) 0.00025 0.42733 40 C 2 py Ryd( 5p) 0.00010 2.50622 41 C 2 pz Val( 2p) 0.74854 -0.12907 42 C 2 pz Ryd( 4p) 0.00111 0.80733 43 C 2 pz Ryd( 3p) 0.00039 0.38338 44 C 2 pz Ryd( 5p) 0.00025 2.38387 45 C 2 dxy Ryd( 4d) 0.00236 3.41968 46 C 2 dxy Ryd( 3d) 0.00006 3.13880 47 C 2 dxz Ryd( 4d) 0.00078 2.54859 48 C 2 dxz Ryd( 3d) 0.00007 2.44886 49 C 2 dyz Ryd( 4d) 0.00189 2.83755 50 C 2 dyz Ryd( 3d) 0.00007 2.53881 51 C 2 dx2y2 Ryd( 4d) 0.00154 3.34380 52 C 2 dx2y2 Ryd( 3d) 0.00006 3.27322 53 C 2 dz2 Ryd( 4d) 0.00026 2.84374 54 C 2 dz2 Ryd( 3d) 0.00013 2.67825 55 O 3 S Cor( 1S) 1.99971 -18.96508 56 O 3 S Val( 2S) 1.63007 -0.89633 57 O 3 S Ryd( 4S) 0.00326 1.29290 58 O 3 S Ryd( 3S) 0.00014 1.08404 59 O 3 S Ryd( 5S) 0.00000 49.45938 60 O 3 px Val( 2p) 1.40432 -0.32380 61 O 3 px Ryd( 3p) 0.00201 1.16280 62 O 3 px Ryd( 4p) 0.00070 1.16520 63 O 3 px Ryd( 5p) 0.00006 4.91134 64 O 3 py Val( 2p) 1.72576 -0.34942 65 O 3 py Ryd( 3p) 0.00343 0.71167 66 O 3 py Ryd( 4p) 0.00063 0.88231 67 O 3 py Ryd( 5p) 0.00012 5.09937 68 O 3 pz Val( 2p) 1.79527 -0.32881 69 O 3 pz Ryd( 3p) 0.00231 0.58823 70 O 3 pz Ryd( 4p) 0.00041 0.79275 71 O 3 pz Ryd( 5p) 0.00000 4.92445 72 O 3 dxy Ryd( 3d) 0.00423 2.14691 73 O 3 dxy Ryd( 4d) 0.00006 7.11783 74 O 3 dxz Ryd( 3d) 0.00014 1.67368 75 O 3 dxz Ryd( 4d) 0.00007 6.86956 76 O 3 dyz Ryd( 3d) 0.00293 1.59628 77 O 3 dyz Ryd( 4d) 0.00001 6.81793 78 O 3 dx2y2 Ryd( 3d) 0.00273 1.98416 79 O 3 dx2y2 Ryd( 4d) 0.00007 7.05906 80 O 3 dz2 Ryd( 3d) 0.00217 1.79417 81 O 3 dz2 Ryd( 4d) 0.00000 6.89566 82 C 4 S Cor( 1S) 1.99922 -10.10587 83 C 4 S Val( 2S) 1.02475 -0.26078 84 C 4 S Ryd( 3S) 0.00428 0.93991 85 C 4 S Ryd( 4S) 0.00019 1.40496 86 C 4 S Ryd( 5S) 0.00000 22.78804 87 C 4 px Val( 2p) 0.71316 -0.07759 88 C 4 px Ryd( 4p) 0.00211 0.74656 89 C 4 px Ryd( 3p) 0.00044 0.43990 90 C 4 px Ryd( 5p) 0.00014 2.98092 91 C 4 py Val( 2p) 1.08483 -0.10608 92 C 4 py Ryd( 4p) 0.00289 0.74159 93 C 4 py Ryd( 3p) 0.00028 0.43792 94 C 4 py Ryd( 5p) 0.00019 2.85138 95 C 4 pz Val( 2p) 1.19378 -0.10716 96 C 4 pz Ryd( 4p) 0.00168 0.67834 97 C 4 pz Ryd( 3p) 0.00036 0.39808 98 C 4 pz Ryd( 5p) 0.00012 2.89766 99 C 4 dxy Ryd( 3d) 0.00085 2.10480 100 C 4 dxy Ryd( 4d) 0.00022 3.04249 101 C 4 dxz Ryd( 3d) 0.00069 1.77346 102 C 4 dxz Ryd( 4d) 0.00007 2.49146 103 C 4 dyz Ryd( 3d) 0.00144 1.96638 104 C 4 dyz Ryd( 4d) 0.00009 2.89213 105 C 4 dx2y2 Ryd( 3d) 0.00151 2.04443 106 C 4 dx2y2 Ryd( 4d) 0.00015 3.02053 107 C 4 dz2 Ryd( 3d) 0.00169 2.01802 108 C 4 dz2 Ryd( 4d) 0.00012 2.95446 109 C 5 S Cor( 1S) 1.99936 -10.03207 110 C 5 S Val( 2S) 1.09511 -0.26773 111 C 5 S Ryd( 3S) 0.00104 0.78762 112 C 5 S Ryd( 4S) 0.00020 0.89723 113 C 5 S Ryd( 5S) 0.00000 23.12721 114 C 5 px Val( 2p) 1.16008 -0.10340 115 C 5 px Ryd( 4p) 0.00199 0.64619 116 C 5 px Ryd( 3p) 0.00011 0.37939 117 C 5 px Ryd( 5p) 0.00005 3.06264 118 C 5 py Val( 2p) 1.11179 -0.10157 119 C 5 py Ryd( 4p) 0.00097 0.57653 120 C 5 py Ryd( 3p) 0.00023 0.29455 121 C 5 py Ryd( 5p) 0.00010 3.00018 122 C 5 pz Val( 2p) 1.21209 -0.10264 123 C 5 pz Ryd( 4p) 0.00072 0.56627 124 C 5 pz Ryd( 3p) 0.00008 0.29513 125 C 5 pz Ryd( 5p) 0.00002 3.05701 126 C 5 dxy Ryd( 3d) 0.00117 1.92338 127 C 5 dxy Ryd( 4d) 0.00004 2.91084 128 C 5 dxz Ryd( 3d) 0.00030 1.63480 129 C 5 dxz Ryd( 4d) 0.00004 2.65240 130 C 5 dyz Ryd( 3d) 0.00134 1.88394 131 C 5 dyz Ryd( 4d) 0.00004 2.90796 132 C 5 dx2y2 Ryd( 3d) 0.00064 1.81358 133 C 5 dx2y2 Ryd( 4d) 0.00009 2.82438 134 C 5 dz2 Ryd( 3d) 0.00134 1.86120 135 C 5 dz2 Ryd( 4d) 0.00003 2.89441 136 H 6 S Val( 1S) 0.79221 0.02066 137 H 6 S Ryd( 2S) 0.00050 0.71618 138 H 6 S Ryd( 3S) 0.00010 2.03144 139 H 6 px Ryd( 2p) 0.00026 2.79877 140 H 6 py Ryd( 2p) 0.00013 2.08079 141 H 6 pz Ryd( 2p) 0.00010 1.93441 142 H 7 S Val( 1S) 0.79461 0.02735 143 H 7 S Ryd( 2S) 0.00095 0.91893 144 H 7 S Ryd( 3S) 0.00016 1.84748 145 H 7 px Ryd( 2p) 0.00012 2.02707 146 H 7 py Ryd( 2p) 0.00016 2.28875 147 H 7 pz Ryd( 2p) 0.00020 2.50950 148 H 8 S Val( 1S) 0.79461 0.02735 149 H 8 S Ryd( 2S) 0.00095 0.91893 150 H 8 S Ryd( 3S) 0.00016 1.84748 151 H 8 px Ryd( 2p) 0.00012 2.02707 152 H 8 py Ryd( 2p) 0.00016 2.28875 153 H 8 pz Ryd( 2p) 0.00020 2.50950 154 H 9 S Val( 1S) 0.81326 0.01626 155 H 9 S Ryd( 2S) 0.00127 0.67274 156 H 9 S Ryd( 3S) 0.00021 2.19623 157 H 9 px Ryd( 2p) 0.00012 2.27385 158 H 9 py Ryd( 2p) 0.00023 2.39961 159 H 9 pz Ryd( 2p) 0.00021 2.55435 160 H 10 S Val( 1S) 0.81326 0.01626 161 H 10 S Ryd( 2S) 0.00127 0.67274 162 H 10 S Ryd( 3S) 0.00021 2.19623 163 H 10 px Ryd( 2p) 0.00012 2.27385 164 H 10 py Ryd( 2p) 0.00023 2.39961 165 H 10 pz Ryd( 2p) 0.00021 2.55435 166 O 11 S Cor( 1S) 1.99973 -18.84080 167 O 11 S Val( 2S) 1.70044 -0.89547 168 O 11 S Ryd( 4S) 0.00044 1.84632 169 O 11 S Ryd( 3S) 0.00012 1.33989 170 O 11 S Ryd( 5S) 0.00000 49.55113 171 O 11 px Val( 2p) 1.83240 -0.26666 172 O 11 px Ryd( 3p) 0.00288 0.65089 173 O 11 px Ryd( 4p) 0.00008 1.26459 174 O 11 px Ryd( 5p) 0.00001 5.07662 175 O 11 py Val( 2p) 1.59526 -0.30459 176 O 11 py Ryd( 3p) 0.00064 0.59846 177 O 11 py Ryd( 4p) 0.00008 1.46308 178 O 11 py Ryd( 5p) 0.00008 5.33350 179 O 11 pz Val( 2p) 1.45442 -0.25454 180 O 11 pz Ryd( 3p) 0.00130 0.52592 181 O 11 pz Ryd( 4p) 0.00006 1.06876 182 O 11 pz Ryd( 5p) 0.00001 4.86346 183 O 11 dxy Ryd( 3d) 0.00638 1.87737 184 O 11 dxy Ryd( 4d) 0.00007 7.00863 185 O 11 dxz Ryd( 3d) 0.00045 1.49701 186 O 11 dxz Ryd( 4d) 0.00001 6.75460 187 O 11 dyz Ryd( 3d) 0.00588 1.61376 188 O 11 dyz Ryd( 4d) 0.00003 6.87863 189 O 11 dx2y2 Ryd( 3d) 0.00727 1.98734 190 O 11 dx2y2 Ryd( 4d) 0.00004 6.99944 191 O 11 dz2 Ryd( 3d) 0.00239 1.73052 192 O 11 dz2 Ryd( 4d) 0.00001 6.87221 193 H 12 S Val( 1S) 0.77579 0.03119 194 H 12 S Ryd( 2S) 0.00062 0.74784 195 H 12 S Ryd( 3S) 0.00010 1.99798 196 H 12 px Ryd( 2p) 0.00017 2.43989 197 H 12 py Ryd( 2p) 0.00019 2.43996 198 H 12 pz Ryd( 2p) 0.00011 1.89448 199 H 13 S Val( 1S) 0.77270 0.01937 200 H 13 S Ryd( 2S) 0.00074 0.70688 201 H 13 S Ryd( 3S) 0.00014 2.03244 202 H 13 px Ryd( 2p) 0.00011 2.01514 203 H 13 py Ryd( 2p) 0.00015 2.21742 204 H 13 pz Ryd( 2p) 0.00018 2.48653 205 H 14 S Val( 1S) 0.77270 0.01937 206 H 14 S Ryd( 2S) 0.00074 0.70688 207 H 14 S Ryd( 3S) 0.00014 2.03244 208 H 14 px Ryd( 2p) 0.00011 2.01514 209 H 14 py Ryd( 2p) 0.00015 2.21742 210 H 14 pz Ryd( 2p) 0.00018 2.48653 WARNING: Population inversion found on atom C 1 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 11 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.66509 1.99927 4.65436 0.01146 6.66509 C 2 0.82181 1.99947 3.14091 0.03781 5.17819 O 3 -0.58062 1.99971 6.55542 0.02550 8.58062 C 4 -0.03526 1.99922 4.01653 0.01951 6.03526 C 5 -0.58898 1.99936 4.57907 0.01055 6.58898 H 6 0.20671 0.00000 0.79221 0.00108 0.79329 H 7 0.20379 0.00000 0.79461 0.00160 0.79621 H 8 0.20379 0.00000 0.79461 0.00160 0.79621 H 9 0.18469 0.00000 0.81326 0.00205 0.81531 H 10 0.18469 0.00000 0.81326 0.00205 0.81531 O 11 -0.61049 1.99973 6.58252 0.02823 8.61049 H 12 0.22301 0.00000 0.77579 0.00120 0.77699 H 13 0.22598 0.00000 0.77270 0.00132 0.77402 H 14 0.22598 0.00000 0.77270 0.00132 0.77402 ======================================================================= * Total * 0.00000 11.99677 35.85796 0.14527 48.00000 Natural Population -------------------------------------------------------- Core 11.99677 ( 99.9731% of 12) Valence 35.85796 ( 99.6054% of 36) Natural Minimal Basis 47.85473 ( 99.6973% of 48) Natural Rydberg Basis 0.14527 ( 0.3027% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.53)3d( 0.01) C 2 [core]2S( 0.78)2p( 2.36)4p( 0.03)4d( 0.01) O 3 [core]2S( 1.63)2p( 4.93)3p( 0.01)3d( 0.01) C 4 [core]2S( 1.02)2p( 2.99)3d( 0.01)4p( 0.01) C 5 [core]2S( 1.10)2p( 3.48) H 6 1S( 0.79) H 7 1S( 0.79) H 8 1S( 0.79) H 9 1S( 0.81) H 10 1S( 0.81) O 11 [core]2S( 1.70)2p( 4.88)3d( 0.02) H 12 1S( 0.78) H 13 1S( 0.77) H 14 1S( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 47.11664 0.88336 6 15 0 3 3 2 0.16 2(2) 1.90 46.27459 1.72541 6 16 0 2 2 2 1.03 3(3) 1.90 46.76676 1.23324 6 15 0 3 3 2 0.16 4(4) 1.90 46.27459 1.72541 6 16 0 2 2 2 1.03 5(5) 1.90 46.76676 1.23324 6 15 0 3 3 2 0.16 6(6) 1.90 46.27459 1.72541 6 16 0 2 2 2 1.03 7(7) 1.90 46.76676 1.23324 6 15 0 3 3 2 0.16 8(8) 1.90 46.27459 1.72541 6 16 0 2 2 2 1.03 9(9) 1.90 46.76676 1.23324 6 15 0 3 3 2 0.16 10(1) 1.80 46.87049 1.12951 6 15 0 3 2 3 0.16 11(2) 1.80 46.87124 1.12876 6 15 0 3 1 2 0.74 12(3) 1.80 46.87049 1.12951 6 15 0 3 2 3 0.16 13(4) 1.80 46.87124 1.12876 6 15 0 3 1 2 0.74 14(5) 1.80 46.87049 1.12951 6 15 0 3 2 3 0.16 15(6) 1.80 46.87124 1.12876 6 15 0 3 1 2 0.74 16(7) 1.80 46.87049 1.12951 6 15 0 3 2 3 0.16 17(8) 1.80 46.87124 1.12876 6 15 0 3 1 2 0.74 18(9) 1.80 46.87049 1.12951 6 15 0 3 2 3 0.16 19(1) 1.70 47.40267 0.59733 6 14 0 4 0 2 0.16 20(2) 1.70 47.40267 0.59733 6 14 0 4 0 2 0.16 21(1) 1.60 47.40267 0.59733 6 14 0 4 0 2 0.16 22(2) 1.60 47.40267 0.59733 6 14 0 4 0 2 0.16 23(1) 1.50 47.40267 0.59733 6 14 0 4 0 2 0.16 24(2) 1.50 47.40267 0.59733 6 14 0 4 0 2 0.16 25(1) 1.70 47.40267 0.59733 6 14 0 4 0 2 0.16 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99675 ( 99.973% of 12) Valence Lewis 35.40592 ( 98.350% of 36) ================== ============================ Total Lewis 47.40267 ( 98.756% of 48) ----------------------------------------------------- Valence non-Lewis 0.51704 ( 1.077% of 48) Rydberg non-Lewis 0.08029 ( 0.167% of 48) ================== ============================ Total non-Lewis 0.59733 ( 1.244% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98384) BD ( 1) C 1 - C 2 ( 50.73%) 0.7123* C 1 s( 27.09%)p 2.68( 72.73%)d 0.01( 0.18%) -0.0003 -0.5204 0.0106 0.0054 -0.0004 0.7949 -0.0113 -0.0090 0.0010 0.3084 -0.0050 -0.0030 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0224 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0313 0.0034 0.0169 0.0017 ( 49.27%) 0.7019* C 2 s( 38.27%)p 1.61( 61.69%)d 0.00( 0.04%) 0.0002 -0.6183 -0.0218 -0.0016 -0.0021 -0.7428 -0.0167 0.0110 0.0043 -0.2543 -0.0076 0.0050 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0139 0.0027 0.0000 0.0000 0.0000 0.0000 -0.0116 0.0037 0.0012 -0.0044 2. (1.98717) BD ( 1) C 1 - H 12 ( 61.07%) 0.7814* C 1 s( 24.91%)p 3.01( 75.01%)d 0.00( 0.08%) -0.0001 0.4990 0.0048 0.0036 0.0005 0.5767 -0.0065 0.0052 -0.0023 -0.6461 -0.0096 -0.0005 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0205 -0.0071 0.0000 0.0000 0.0000 0.0000 -0.0070 -0.0016 -0.0168 -0.0018 ( 38.93%) 0.6240* H 12 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0001 0.0003 -0.0094 0.0125 0.0000 3. (1.97443) BD ( 1) C 1 - H 13 ( 61.01%) 0.7811* C 1 s( 24.00%)p 3.16( 75.90%)d 0.00( 0.10%) -0.0001 0.4899 0.0013 0.0009 -0.0004 0.1287 -0.0101 0.0036 -0.0003 0.4930 0.0000 0.0005 -0.0010 -0.7066 -0.0058 -0.0014 -0.0016 0.0022 0.0003 0.0029 -0.0045 -0.0251 -0.0036 -0.0078 -0.0018 0.0155 0.0029 ( 38.99%) 0.6244* H 13 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0001 -0.0014 -0.0088 0.0117 4. (1.97443) BD ( 1) C 1 - H 14 ( 61.01%) 0.7811* C 1 s( 24.00%)p 3.16( 75.90%)d 0.00( 0.10%) -0.0001 0.4899 0.0013 0.0009 -0.0004 0.1287 -0.0101 0.0036 -0.0003 0.4930 0.0000 0.0005 -0.0010 0.7066 0.0058 0.0014 0.0016 0.0022 0.0003 -0.0029 0.0045 0.0251 0.0036 -0.0078 -0.0018 0.0155 0.0029 ( 38.99%) 0.6244* H 14 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0001 -0.0014 -0.0088 -0.0117 5. (1.99297) BD ( 1) C 2 - O 3 ( 30.84%) 0.5553* C 2 s( 27.50%)p 2.63( 72.36%)d 0.01( 0.14%) 0.0001 0.5244 0.0014 0.0009 -0.0009 -0.6305 0.0061 0.0041 0.0042 0.5695 -0.0400 0.0008 -0.0052 0.0000 0.0000 0.0000 0.0000 -0.0335 0.0064 0.0000 0.0000 0.0000 0.0000 -0.0012 -0.0003 -0.0139 0.0071 ( 69.16%) 0.8316* O 3 s( 32.26%)p 2.09( 67.48%)d 0.01( 0.27%) -0.0001 0.5679 -0.0054 0.0008 -0.0002 0.5526 -0.0101 -0.0042 -0.0011 -0.6077 0.0030 0.0031 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0398 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.0190 -0.0011 -0.0270 -0.0006 6. (1.99696) BD ( 1) C 2 - O 11 ( 34.65%) 0.5886* C 2 s( 34.27%)p 1.91( 65.62%)d 0.00( 0.10%) 0.0001 0.5845 -0.0321 -0.0024 -0.0033 -0.2202 0.0052 0.0024 0.0023 -0.7771 0.0610 0.0065 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0157 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0235 0.0061 -0.0125 0.0070 ( 65.35%) 0.8084* O 11 s( 41.61%)p 1.39( 57.83%)d 0.01( 0.56%) 0.0000 0.6450 0.0090 -0.0050 -0.0001 0.1792 -0.0051 0.0015 -0.0009 0.7389 -0.0160 0.0003 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0280 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0592 -0.0034 -0.0363 -0.0023 7. (1.99026) BD ( 2) C 2 - O 11 ( 29.91%) 0.5469* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 0.0295 0.0183 0.0186 0.0000 0.0000 -0.0133 -0.0038 -0.0399 -0.0037 0.0000 0.0000 0.0000 0.0000 ( 70.09%) 0.8372* O 11 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0089 0.0031 -0.0020 0.0000 0.0000 0.0141 0.0002 0.0627 0.0004 0.0000 0.0000 0.0000 0.0000 8. (1.98872) BD ( 1) O 3 - C 4 ( 69.51%) 0.8337* O 3 s( 28.36%)p 2.52( 71.47%)d 0.01( 0.17%) 0.0001 -0.5323 0.0178 -0.0001 0.0000 0.8101 -0.0137 -0.0130 0.0012 0.2407 0.0088 -0.0017 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.0312 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0118 -0.0022 0.0241 -0.0005 ( 30.49%) 0.5522* C 4 s( 19.60%)p 4.09( 80.21%)d 0.01( 0.19%) -0.0001 -0.4416 0.0313 -0.0014 0.0010 -0.8675 0.0250 0.0065 -0.0006 -0.2193 0.0246 -0.0094 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0127 -0.0115 0.0000 0.0000 0.0000 0.0000 -0.0329 -0.0056 0.0225 0.0035 9. (1.99133) BD ( 1) C 4 - C 5 ( 50.53%) 0.7108* C 4 s( 30.95%)p 2.23( 68.96%)d 0.00( 0.08%) 0.0000 0.5554 -0.0330 -0.0011 0.0002 -0.4581 0.0073 0.0101 0.0007 0.6925 -0.0022 -0.0096 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0214 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0149 0.0016 -0.0126 0.0008 ( 49.47%) 0.7034* C 5 s( 29.09%)p 2.43( 70.79%)d 0.00( 0.12%) 0.0003 0.5388 -0.0239 0.0017 -0.0001 0.4729 -0.0072 0.0065 -0.0023 -0.6956 0.0151 -0.0118 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0274 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0090 0.0003 -0.0182 0.0030 10. (1.98532) BD ( 1) C 4 - H 9 ( 59.65%) 0.7723* C 4 s( 24.86%)p 3.02( 75.02%)d 0.00( 0.12%) 0.0000 -0.4981 -0.0226 -0.0001 -0.0001 0.1294 -0.0018 0.0051 0.0005 0.4838 -0.0010 0.0008 -0.0017 0.7065 0.0151 0.0067 0.0018 -0.0014 -0.0016 -0.0077 0.0015 -0.0236 -0.0012 0.0117 -0.0012 -0.0209 0.0019 ( 40.35%) 0.6352* H 9 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0034 0.0005 -0.0043 -0.0126 -0.0127 11. (1.98532) BD ( 1) C 4 - H 10 ( 59.65%) 0.7723* C 4 s( 24.86%)p 3.02( 75.02%)d 0.00( 0.12%) 0.0000 -0.4981 -0.0226 -0.0001 -0.0001 0.1294 -0.0018 0.0051 0.0005 0.4838 -0.0010 0.0008 -0.0017 -0.7065 -0.0151 -0.0067 -0.0018 -0.0014 -0.0016 0.0077 -0.0015 0.0236 0.0012 0.0117 -0.0012 -0.0209 0.0019 ( 40.35%) 0.6352* H 10 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0034 0.0005 -0.0043 -0.0126 0.0127 12. (1.98180) BD ( 1) C 5 - H 6 ( 60.14%) 0.7755* C 5 s( 23.24%)p 3.30( 76.66%)d 0.00( 0.10%) 0.0001 -0.4821 -0.0077 0.0003 -0.0003 0.8508 0.0003 -0.0058 -0.0003 0.2060 0.0144 0.0002 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0192 -0.0033 0.0177 -0.0015 ( 39.86%) 0.6313* H 6 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0001 -0.0002 -0.0164 -0.0022 0.0000 13. (1.98798) BD ( 1) C 5 - H 7 ( 60.27%) 0.7764* C 5 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 0.4884 0.0069 -0.0004 -0.0001 0.1590 0.0079 0.0016 -0.0014 0.4855 -0.0061 -0.0020 0.0003 0.7066 0.0096 -0.0017 0.0018 0.0041 0.0023 0.0105 -0.0012 0.0229 0.0016 -0.0049 -0.0007 0.0160 0.0008 ( 39.73%) 0.6303* H 7 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0000 -0.0023 -0.0099 -0.0125 14. (1.98798) BD ( 1) C 5 - H 8 ( 60.27%) 0.7764* C 5 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 0.4884 0.0069 -0.0004 -0.0001 0.1590 0.0079 0.0016 -0.0014 0.4855 -0.0061 -0.0020 0.0003 -0.7066 -0.0096 0.0017 -0.0018 0.0041 0.0023 -0.0105 0.0012 -0.0229 -0.0016 -0.0049 -0.0007 0.0160 0.0008 ( 39.73%) 0.6303* H 8 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0000 -0.0023 -0.0099 0.0125 15. (1.99927) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99947) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99971) CR ( 1) O 3 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99922) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99936) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99973) CR ( 1) O 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.96712) LP ( 1) O 3 s( 39.34%)p 1.54( 60.54%)d 0.00( 0.12%) -0.0002 0.6271 0.0128 0.0005 0.0002 0.1869 0.0008 -0.0010 0.0008 0.7552 0.0092 0.0082 0.0035 0.0000 0.0000 0.0000 0.0000 -0.0112 0.0010 0.0000 0.0000 0.0000 0.0000 0.0298 -0.0022 0.0121 0.0004 22. (1.79824) 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 0.0059 0.0052 -0.0006 0.0000 0.0000 0.0047 -0.0011 -0.0396 0.0015 0.0000 0.0000 0.0000 0.0000 23. (1.97816) LP ( 1) O 11 s( 58.34%)p 0.71( 41.56%)d 0.00( 0.11%) -0.0005 0.7638 -0.0048 0.0029 0.0001 -0.1458 0.0033 0.0008 -0.0010 -0.6279 0.0021 -0.0012 -0.0042 0.0000 0.0000 0.0000 0.0000 -0.0109 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0252 0.0001 0.0179 0.0005 24. (1.85390) LP ( 2) O 11 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.33%) 0.0001 0.0048 -0.0025 -0.0012 -0.0001 -0.9711 -0.0131 0.0035 -0.0004 0.2311 0.0015 -0.0014 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0517 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0254 0.0013 -0.0008 0.0002 25. (0.00235) RY*( 1) C 1 s( 0.87%)p99.99( 94.03%)d 5.87( 5.10%) 0.0000 -0.0008 0.0818 -0.0444 -0.0052 -0.0019 -0.4798 -0.0274 0.0065 -0.0065 0.8391 -0.0559 -0.0455 0.0000 0.0000 0.0000 0.0000 -0.1463 0.1404 0.0000 0.0000 0.0000 0.0000 0.0566 -0.0675 -0.0293 0.0364 26. (0.00138) RY*( 2) C 1 s( 18.46%)p 2.79( 51.54%)d 1.63( 30.00%) 0.0000 -0.0052 0.4244 -0.0669 -0.0019 -0.0122 -0.5421 -0.0592 0.0215 0.0030 -0.4618 -0.0628 -0.0173 0.0000 0.0000 0.0000 0.0000 -0.2794 0.0587 0.0000 0.0000 0.0000 0.0000 0.4236 -0.1909 0.0319 -0.0388 27. (0.00050) RY*( 3) C 1 s( 0.00%)p 1.00( 27.27%)d 2.67( 72.73%) 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 0.0102 0.4937 0.1367 0.1009 0.0000 0.0000 0.6487 -0.2087 -0.3549 0.3700 0.0000 0.0000 0.0000 0.0000 28. (0.00036) RY*( 4) C 1 s( 7.02%)p 4.40( 30.88%)d 8.84( 62.10%) 0.0000 -0.0008 0.2601 -0.0478 0.0177 -0.0284 -0.4201 0.1155 -0.2838 -0.0100 -0.1616 0.0178 0.1053 0.0000 0.0000 0.0000 0.0000 0.1348 -0.0592 0.0000 0.0000 0.0000 0.0000 -0.7059 0.2719 -0.1026 0.1287 29. (0.00021) RY*( 5) C 1 s( 0.00%)p 1.00( 34.88%)d 1.87( 65.12%) 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 -0.0310 0.5573 -0.0475 0.1872 0.0000 0.0000 0.0960 0.4220 0.6788 -0.0555 0.0000 0.0000 0.0000 0.0000 30. (0.00020) RY*( 6) C 1 s( 30.69%)p 0.58( 17.92%)d 1.67( 51.40%) 0.0000 -0.0016 0.5215 -0.1851 0.0249 0.0273 0.2153 -0.0493 -0.2851 0.0017 0.1482 0.0005 0.1624 0.0000 0.0000 0.0000 0.0000 0.6315 -0.0172 0.0000 0.0000 0.0000 0.0000 0.2806 -0.1243 -0.0918 0.1109 31. (0.00010) RY*( 7) C 1 s( 10.42%)p 5.16( 53.74%)d 3.44( 35.84%) 0.0000 -0.0061 -0.0223 0.3201 -0.0349 0.0059 -0.2788 0.3145 0.4855 -0.0146 0.0127 0.2181 0.2777 0.0000 0.0000 0.0000 0.0000 0.4224 -0.1905 0.0000 0.0000 0.0000 0.0000 0.0344 -0.0538 0.3429 -0.1486 32. (0.00003) RY*( 8) C 1 s( 0.00%)p 1.00( 44.50%)d 1.25( 55.50%) 33. (0.00003) RY*( 9) C 1 s( 41.89%)p 1.13( 47.36%)d 0.26( 10.76%) 34. (0.00003) RY*(10) C 1 s( 7.36%)p 8.52( 62.77%)d 4.05( 29.86%) 35. (0.00001) RY*(11) C 1 s( 0.00%)p 1.00( 67.21%)d 0.49( 32.79%) 36. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 98.70%)d 0.01( 1.30%) 37. (0.00000) RY*(13) C 1 s( 58.59%)p 0.65( 38.19%)d 0.05( 3.22%) 38. (0.00000) RY*(14) C 1 s( 5.44%)p 0.59( 3.20%)d16.80( 91.36%) 39. (0.00000) RY*(15) C 1 s( 98.87%)p 0.01( 0.97%)d 0.00( 0.16%) 40. (0.00000) RY*(16) C 1 s( 1.13%)p77.33( 87.34%)d10.21( 11.53%) 41. (0.00001) RY*(17) C 1 s( 10.09%)p 6.48( 65.39%)d 2.43( 24.52%) 42. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 5.32%)d17.81( 94.68%) 43. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00( 22.24%)d 3.50( 77.76%) 44. (0.00000) RY*(20) C 1 s( 0.89%)p 1.58( 1.41%)d99.99( 97.70%) 45. (0.00000) RY*(21) C 1 s( 4.12%)p 7.10( 29.23%)d16.18( 66.65%) 46. (0.00000) RY*(22) C 1 s( 4.17%)p 3.92( 16.35%)d19.08( 79.49%) 47. (0.01870) RY*( 1) C 2 s( 6.70%)p13.86( 92.85%)d 0.07( 0.45%) 0.0000 0.0208 0.2566 -0.0197 -0.0169 0.0137 -0.0524 0.0242 0.0174 -0.0751 -0.9582 0.0184 0.0219 0.0000 0.0000 0.0000 0.0000 -0.0576 0.0143 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.0119 -0.0186 -0.0225 48. (0.00552) RY*( 2) C 2 s( 10.35%)p 6.54( 67.73%)d 2.12( 21.92%) 0.0000 0.0133 0.3210 0.0084 0.0142 -0.0189 -0.7962 -0.1643 0.0350 0.0113 0.0977 0.0653 0.0310 0.0000 0.0000 0.0000 0.0000 0.4576 -0.0561 0.0000 0.0000 0.0000 0.0000 0.0514 -0.0370 0.0509 0.0015 49. (0.00261) RY*( 3) C 2 s( 0.00%)p 1.00( 11.32%)d 7.83( 88.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0392 0.0723 -0.2764 -0.1734 0.0000 0.0000 -0.2305 -0.0552 0.8934 0.1801 0.0000 0.0000 0.0000 0.0000 50. (0.00220) RY*( 4) C 2 s( 2.39%)p10.65( 25.42%)d30.25( 72.19%) 0.0000 0.0009 0.1525 0.0129 -0.0210 0.0265 -0.3959 0.2626 -0.0816 -0.0021 0.1058 -0.0968 -0.0258 0.0000 0.0000 0.0000 0.0000 -0.6229 0.0700 0.0000 0.0000 0.0000 0.0000 -0.5697 -0.0017 -0.0499 0.0450 51. (0.00103) RY*( 5) C 2 s( 0.00%)p 1.00( 54.65%)d 0.83( 45.35%) 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 -0.0389 0.6756 -0.1778 0.2387 0.0000 0.0000 -0.6236 -0.1172 -0.2233 -0.0316 0.0000 0.0000 0.0000 0.0000 52. (0.00091) RY*( 6) C 2 s( 3.81%)p 5.48( 20.89%)d19.75( 75.30%) 0.0000 0.0085 0.1762 -0.0796 -0.0260 -0.0038 -0.1599 0.0706 0.0316 -0.0274 0.0879 -0.3279 0.2476 0.0000 0.0000 0.0000 0.0000 -0.4538 -0.0572 0.0000 0.0000 0.0000 0.0000 0.7360 -0.0276 -0.0282 -0.0226 53. (0.00041) RY*( 7) C 2 s( 72.31%)p 0.36( 25.89%)d 0.02( 1.80%) 0.0000 -0.0093 0.8394 -0.0583 -0.1226 -0.0229 0.3907 -0.1376 0.1875 -0.0110 0.2045 0.0581 -0.0793 0.0000 0.0000 0.0000 0.0000 -0.0048 -0.0479 0.0000 0.0000 0.0000 0.0000 -0.0975 0.0429 -0.0168 0.0638 54. (0.00031) RY*( 8) C 2 s( 7.69%)p10.21( 78.45%)d 1.80( 13.86%) 0.0000 -0.0013 -0.1462 0.2305 0.0486 0.0026 -0.0358 -0.8007 0.2749 -0.0059 -0.0539 -0.2355 0.0898 0.0000 0.0000 0.0000 0.0000 -0.2347 -0.0134 0.0000 0.0000 0.0000 0.0000 -0.1412 0.0754 0.1773 0.1623 55. (0.00016) RY*( 9) C 2 s( 0.00%)p 1.00( 57.47%)d 0.74( 42.53%) 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 0.0084 0.2723 -0.6996 0.1054 0.0000 0.0000 0.4755 0.4338 -0.0504 -0.0918 0.0000 0.0000 0.0000 0.0000 56. (0.00013) RY*(10) C 2 s( 60.38%)p 0.42( 25.34%)d 0.24( 14.28%) 0.0000 -0.0052 0.0953 0.7169 -0.2841 -0.0065 0.0436 0.0503 -0.4577 -0.0039 -0.0078 -0.1983 -0.0073 0.0000 0.0000 0.0000 0.0000 0.1143 0.0630 0.0000 0.0000 0.0000 0.0000 0.0641 0.0778 -0.1814 0.2876 57. (0.00003) RY*(11) C 2 s( 14.72%)p 3.64( 53.55%)d 2.16( 31.73%) 58. (0.00004) RY*(12) C 2 s( 12.43%)p 2.12( 26.37%)d 4.93( 61.21%) 59. (0.00002) RY*(13) C 2 s( 0.00%)p 1.00( 65.04%)d 0.54( 34.96%) 60. (0.00000) RY*(14) C 2 s( 0.78%)p 1.52( 1.19%)d99.99( 98.03%) 61. (0.00000) RY*(15) C 2 s( 63.51%)p 0.01( 0.44%)d 0.57( 36.06%) 62. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 11.80%)d 7.48( 88.20%) 63. (0.00001) RY*(17) C 2 s( 9.13%)p 9.35( 85.36%)d 0.60( 5.50%) 64. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 9.56%)d 9.46( 90.44%) 65. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00( 90.33%)d 0.11( 9.67%) 66. (0.00000) RY*(20) C 2 s( 2.81%)p 1.79( 5.01%)d32.86( 92.18%) 67. (0.00000) RY*(21) C 2 s( 4.17%)p21.37( 89.12%)d 1.61( 6.71%) 68. (0.00000) RY*(22) C 2 s( 28.79%)p 0.09( 2.72%)d 2.38( 68.49%) 69. (0.00507) RY*( 1) O 3 s( 38.89%)p 1.46( 56.77%)d 0.11( 4.34%) 0.0000 0.0061 0.6236 0.0002 0.0021 -0.0156 -0.0449 -0.1043 0.0084 -0.0163 0.7433 -0.0066 0.0414 0.0000 0.0000 0.0000 0.0000 0.1097 0.0597 0.0000 0.0000 0.0000 0.0000 -0.1226 -0.0630 0.0935 0.0066 70. (0.00266) RY*( 2) O 3 s( 0.00%)p 1.00( 95.62%)d 0.05( 4.38%) 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 0.0024 0.9173 -0.3387 0.0100 0.0000 0.0000 0.1190 0.0334 0.1666 0.0272 0.0000 0.0000 0.0000 0.0000 71. (0.00177) RY*( 3) O 3 s( 3.11%)p29.97( 93.20%)d 1.18( 3.68%) 0.0000 0.0041 0.0920 0.1504 0.0013 -0.0084 -0.9378 -0.1182 0.1041 0.0029 -0.1567 0.0329 -0.0448 0.0000 0.0000 0.0000 0.0000 0.1581 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0024 0.0918 -0.0583 -0.0052 72. (0.00117) RY*( 4) O 3 s( 40.29%)p 1.16( 46.86%)d 0.32( 12.85%) 0.0000 -0.0010 0.6234 -0.1188 -0.0131 -0.0122 0.1168 -0.3439 -0.0523 -0.0113 -0.5048 -0.2327 0.1573 0.0000 0.0000 0.0000 0.0000 -0.2231 0.1331 0.0000 0.0000 0.0000 0.0000 0.2407 0.0261 -0.0482 0.0072 73. (0.00058) RY*( 5) O 3 s( 9.29%)p 7.92( 73.60%)d 1.84( 17.11%) 0.0000 -0.0171 0.1364 0.2714 -0.0196 -0.0074 0.0768 -0.0117 0.1302 -0.0069 -0.0117 0.8442 0.0004 0.0000 0.0000 0.0000 0.0000 -0.2112 0.0579 0.0000 0.0000 0.0000 0.0000 0.2820 -0.0526 -0.2021 0.0028 74. (0.00029) RY*( 6) O 3 s( 10.58%)p 5.55( 58.72%)d 2.90( 30.70%) 0.0000 0.0009 0.3240 0.0283 -0.0034 0.0368 0.0850 0.7197 0.1414 -0.0118 -0.1821 -0.0589 -0.0614 0.0000 0.0000 0.0000 0.0000 0.4916 -0.0107 0.0000 0.0000 0.0000 0.0000 0.2326 0.0334 -0.0985 0.0172 75. (0.00020) RY*( 7) O 3 s( 15.26%)p 1.76( 26.81%)d 3.79( 57.93%) 0.0000 0.0145 0.1777 0.3475 0.0093 0.0040 0.2400 -0.2098 0.2204 0.0170 -0.2676 0.1032 -0.1881 0.0000 0.0000 0.0000 0.0000 0.2511 -0.2122 0.0000 0.0000 0.0000 0.0000 -0.6640 0.1670 -0.0182 -0.0457 76. (0.00012) RY*( 8) O 3 s( 0.00%)p 1.00( 46.58%)d 1.15( 53.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0120 -0.1724 -0.6567 0.0681 0.0000 0.0000 -0.0771 0.5749 -0.4423 -0.0463 0.0000 0.0000 0.0000 0.0000 77. (0.00010) RY*( 9) O 3 s( 10.71%)p 3.46( 37.09%)d 4.88( 52.20%) 0.0000 0.0016 -0.1758 0.2758 0.0101 0.0294 0.1632 -0.4844 0.1604 -0.0179 0.0944 -0.1643 -0.2161 0.0000 0.0000 0.0000 0.0000 0.4930 0.0172 0.0000 0.0000 0.0000 0.0000 0.4993 -0.1704 -0.0183 -0.0085 78. (0.00006) RY*(10) O 3 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 79. (0.00005) RY*(11) O 3 s( 0.00%)p 1.00( 19.77%)d 4.06( 80.23%) 80. (0.00004) RY*(12) O 3 s( 7.17%)p 3.58( 25.63%)d 9.38( 67.20%) 81. (0.00002) RY*(13) O 3 s( 9.20%)p 5.06( 46.55%)d 4.81( 44.25%) 82. (0.00000) RY*(14) O 3 s( 1.10%)p 0.80( 0.89%)d88.85( 98.01%) 83. (0.00000) RY*(15) O 3 s( 44.69%)p 0.91( 40.60%)d 0.33( 14.70%) 84. (0.00000) RY*(16) O 3 s( 99.78%)p 0.00( 0.07%)d 0.00( 0.15%) 85. (0.00000) RY*(17) O 3 s( 0.00%)p 1.00( 41.19%)d 1.43( 58.81%) 86. (0.00000) RY*(18) O 3 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 87. (0.00000) RY*(19) O 3 s( 0.00%)p 1.00( 95.72%)d 0.04( 4.28%) 88. (0.00000) RY*(20) O 3 s( 3.22%)p 4.14( 13.31%)d25.96( 83.48%) 89. (0.00000) RY*(21) O 3 s( 6.22%)p12.83( 79.76%)d 2.26( 14.02%) 90. (0.00000) RY*(22) O 3 s( 0.52%)p 1.26( 0.66%)d99.99( 98.82%) 91. (0.00386) RY*( 1) C 4 s( 24.90%)p 2.79( 69.38%)d 0.23( 5.72%) 0.0000 -0.0003 0.4978 -0.0350 0.0004 0.0187 0.5806 -0.0412 -0.0608 0.0286 -0.5895 -0.0441 0.0266 0.0000 0.0000 0.0000 0.0000 0.0948 0.0589 0.0000 0.0000 0.0000 0.0000 -0.1904 0.0014 0.0919 0.0013 92. (0.00198) RY*( 2) C 4 s( 31.91%)p 1.65( 52.71%)d 0.48( 15.38%) 0.0000 0.0139 0.5594 0.0754 -0.0156 0.0272 0.1074 -0.1313 -0.0553 0.0472 0.6720 -0.0781 -0.1862 0.0000 0.0000 0.0000 0.0000 0.2703 -0.1108 0.0000 0.0000 0.0000 0.0000 -0.0594 0.0194 0.2027 -0.1533 93. (0.00182) RY*( 3) C 4 s( 0.00%)p 1.00( 74.34%)d 0.35( 25.66%) 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 -0.0341 0.8059 0.1601 0.2590 0.0000 0.0000 -0.3230 0.0667 -0.3195 -0.2140 0.0000 0.0000 0.0000 0.0000 94. (0.00105) RY*( 4) C 4 s( 6.68%)p 7.80( 52.07%)d 6.18( 41.25%) 0.0000 -0.0065 0.2432 0.0852 0.0186 0.0002 -0.6031 0.1991 0.0115 0.0239 -0.2543 0.1388 -0.1811 0.0000 0.0000 0.0000 0.0000 -0.0101 0.2252 0.0000 0.0000 0.0000 0.0000 -0.2741 -0.2839 0.4075 -0.1999 95. (0.00082) RY*( 5) C 4 s( 3.69%)p10.60( 39.13%)d15.49( 57.18%) 0.0000 0.0037 0.1744 -0.0807 -0.0014 -0.0457 -0.2146 -0.4360 0.2520 0.0091 -0.2449 0.1605 -0.0613 0.0000 0.0000 0.0000 0.0000 0.3377 -0.0764 0.0000 0.0000 0.0000 0.0000 0.6557 -0.1277 -0.0557 -0.0498 96. (0.00067) RY*( 6) C 4 s( 0.00%)p 1.00( 41.47%)d 1.41( 58.53%) 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 0.0029 0.3776 -0.5212 -0.0212 0.0000 0.0000 0.7413 0.1795 -0.0543 0.0241 0.0000 0.0000 0.0000 0.0000 97. (0.00033) RY*( 7) C 4 s( 41.25%)p 1.05( 43.37%)d 0.37( 15.38%) 0.0000 -0.0018 0.0160 0.6420 -0.0054 0.0020 -0.0189 -0.2497 0.4258 -0.0070 -0.0816 -0.1249 -0.4091 0.0000 0.0000 0.0000 0.0000 -0.1756 -0.0206 0.0000 0.0000 0.0000 0.0000 -0.1979 0.1270 -0.2348 0.1104 98. (0.00014) RY*( 8) C 4 s( 0.00%)p 1.00( 33.52%)d 1.98( 66.48%) 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 -0.0124 -0.0145 0.5774 0.0381 0.0000 0.0000 0.4953 -0.4779 -0.4125 0.1445 0.0000 0.0000 0.0000 0.0000 99. (0.00014) RY*( 9) C 4 s( 26.20%)p 0.87( 22.88%)d 1.94( 50.93%) 0.0000 0.0033 0.4083 -0.3075 -0.0269 0.0066 -0.1297 -0.0301 -0.0268 0.0074 0.0520 0.4364 -0.1306 0.0000 0.0000 0.0000 0.0000 -0.6007 -0.0849 0.0000 0.0000 0.0000 0.0000 0.0470 0.2390 -0.1977 0.2069 100. (0.00008) RY*(10) C 4 s( 13.48%)p 4.83( 65.14%)d 1.59( 21.38%) 101. (0.00001) RY*(11) C 4 s( 18.47%)p 3.80( 70.17%)d 0.62( 11.37%) 102. (0.00001) RY*(12) C 4 s( 0.44%)p19.96( 8.70%)d99.99( 90.86%) 103. (0.00000) RY*(13) C 4 s( 23.88%)p 1.88( 44.91%)d 1.31( 31.20%) 104. (0.00000) RY*(14) C 4 s( 0.17%)p61.02( 10.35%)d99.99( 89.48%) 105. (0.00000) RY*(15) C 4 s( 95.08%)p 0.04( 4.25%)d 0.01( 0.66%) 106. (0.00001) RY*(16) C 4 s( 0.00%)p 1.00( 27.96%)d 2.58( 72.04%) 107. (0.00001) RY*(17) C 4 s( 0.00%)p 1.00( 20.33%)d 3.92( 79.67%) 108. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 3.38%)d28.61( 96.62%) 109. (0.00001) RY*(19) C 4 s( 11.85%)p 6.97( 82.63%)d 0.47( 5.52%) 110. (0.00000) RY*(20) C 4 s( 0.00%)p 1.00( 99.13%)d 0.01( 0.87%) 111. (0.00001) RY*(21) C 4 s( 0.62%)p42.29( 26.27%)d99.99( 73.10%) 112. (0.00000) RY*(22) C 4 s( 1.13%)p 7.69( 8.69%)d79.83( 90.18%) 113. (0.00233) RY*( 1) C 5 s( 10.19%)p 8.46( 86.21%)d 0.35( 3.60%) 0.0000 -0.0004 0.3192 0.0064 -0.0002 0.0034 0.8825 0.0222 -0.0388 -0.0162 0.2467 0.1354 0.0434 0.0000 0.0000 0.0000 0.0000 0.0471 0.0010 0.0000 0.0000 0.0000 0.0000 0.0243 -0.1719 -0.0150 0.0585 114. (0.00071) RY*( 2) C 5 s( 0.00%)p 1.00( 79.45%)d 0.26( 20.55%) 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 -0.0243 0.8589 0.2086 0.1126 0.0000 0.0000 -0.0446 -0.1086 0.3967 0.1853 0.0000 0.0000 0.0000 0.0000 115. (0.00046) RY*( 3) C 5 s( 32.36%)p 1.98( 64.22%)d 0.11( 3.42%) 0.0000 -0.0024 0.3428 0.4539 -0.0115 0.0113 0.0047 0.0790 -0.2526 -0.0171 -0.6114 0.1868 0.4037 0.0000 0.0000 0.0000 0.0000 -0.0254 0.0562 0.0000 0.0000 0.0000 0.0000 -0.1423 0.0697 0.0523 -0.0507 116. (0.00022) RY*( 4) C 5 s( 40.06%)p 1.27( 50.75%)d 0.23( 9.19%) 0.0000 0.0038 -0.1109 0.6231 0.0101 -0.0191 -0.1991 0.0463 -0.0346 0.0169 0.6162 0.2653 0.1175 0.0000 0.0000 0.0000 0.0000 -0.1016 0.0655 0.0000 0.0000 0.0000 0.0000 -0.2326 -0.0930 -0.0817 0.0883 117. (0.00012) RY*( 5) C 5 s( 21.59%)p 1.01( 21.89%)d 2.62( 56.51%) 0.0000 0.0041 -0.2726 0.3756 0.0229 0.0248 0.0861 -0.2913 -0.0973 -0.0020 -0.1480 0.1776 -0.2512 0.0000 0.0000 0.0000 0.0000 0.4990 -0.2539 0.0000 0.0000 0.0000 0.0000 0.4661 0.0101 -0.1842 -0.0171 118. (0.00012) RY*( 6) C 5 s( 0.00%)p 1.00( 39.34%)d 1.54( 60.66%) 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 -0.0090 -0.2894 0.5556 -0.0307 0.0000 0.0000 0.5530 -0.4399 0.1480 0.2921 0.0000 0.0000 0.0000 0.0000 119. (0.00003) RY*( 7) C 5 s( 2.65%)p 8.01( 21.27%)d28.66( 76.08%) 120. (0.00000) RY*( 8) C 5 s( 12.88%)p 6.66( 85.75%)d 0.11( 1.37%) 121. (0.00001) RY*( 9) C 5 s( 15.14%)p 2.36( 35.68%)d 3.25( 49.19%) 122. (0.00000) RY*(10) C 5 s( 13.44%)p 5.39( 72.47%)d 1.05( 14.09%) 123. (0.00000) RY*(11) C 5 s( 8.84%)p10.24( 90.48%)d 0.08( 0.68%) 124. (0.00000) RY*(12) C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 125. (0.00000) RY*(13) C 5 s( 99.93%)p 0.00( 0.04%)d 0.00( 0.02%) 126. (0.00000) RY*(14) C 5 s( 1.47%)p 1.02( 1.50%)d65.83( 97.03%) 127. (0.00001) RY*(15) C 5 s( 0.00%)p 1.00( 44.55%)d 1.24( 55.45%) 128. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 14.93%)d 5.70( 85.07%) 129. (0.00001) RY*(17) C 5 s( 0.00%)p 1.00( 16.63%)d 5.01( 83.37%) 130. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 5.23%)d18.11( 94.77%) 131. (0.00000) RY*(19) C 5 s( 36.21%)p 1.53( 55.47%)d 0.23( 8.32%) 132. (0.00000) RY*(20) C 5 s( 1.92%)p 5.38( 10.33%)d45.65( 87.74%) 133. (0.00000) RY*(21) C 5 s( 2.87%)p 1.01( 2.90%)d32.81( 94.23%) 134. (0.00000) RY*(22) C 5 s( 0.37%)p 3.69( 1.38%)d99.99( 98.24%) 135. (0.00054) RY*( 1) H 6 s( 91.04%)p 0.10( 8.96%) -0.0038 0.9540 0.0185 0.2573 -0.1531 0.0000 136. (0.00015) RY*( 2) H 6 s( 40.91%)p 1.44( 59.09%) 0.0009 -0.1467 0.6226 0.0425 -0.7675 0.0000 137. (0.00010) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 138. (0.00006) RY*( 4) H 6 s( 61.38%)p 0.63( 38.62%) 139. (0.00001) RY*( 5) H 6 s( 6.70%)p13.94( 93.30%) 140. (0.00097) RY*( 1) H 7 s( 98.22%)p 0.02( 1.78%) -0.0030 0.9910 0.0002 0.0591 -0.1075 -0.0526 141. (0.00019) RY*( 2) H 7 s( 76.54%)p 0.31( 23.46%) 0.0021 -0.0072 0.8749 -0.0361 -0.2780 0.3949 142. (0.00011) RY*( 3) H 7 s( 0.61%)p99.99( 99.39%) -0.0005 0.0753 -0.0197 -0.9876 0.1286 0.0454 143. (0.00007) RY*( 4) H 7 s( 20.17%)p 3.96( 79.83%) 144. (0.00004) RY*( 5) H 7 s( 4.48%)p21.30( 95.52%) 145. (0.00097) RY*( 1) H 8 s( 98.22%)p 0.02( 1.78%) -0.0030 0.9910 0.0002 0.0591 -0.1075 0.0526 146. (0.00019) RY*( 2) H 8 s( 76.54%)p 0.31( 23.46%) 0.0021 -0.0072 0.8749 -0.0361 -0.2780 -0.3949 147. (0.00011) RY*( 3) H 8 s( 0.61%)p99.99( 99.39%) -0.0005 0.0753 -0.0197 -0.9876 0.1286 -0.0454 148. (0.00007) RY*( 4) H 8 s( 20.17%)p 3.96( 79.83%) 149. (0.00004) RY*( 5) H 8 s( 4.48%)p21.30( 95.52%) 150. (0.00131) RY*( 1) H 9 s( 97.62%)p 0.02( 2.38%) -0.0043 0.9880 0.0114 -0.1188 0.0950 0.0249 151. (0.00028) RY*( 2) H 9 s( 67.34%)p 0.49( 32.66%) -0.0003 -0.0820 0.8165 -0.3180 0.4164 -0.2283 152. (0.00008) RY*( 3) H 9 s( 21.62%)p 3.63( 78.38%) 153. (0.00007) RY*( 4) H 9 s( 5.19%)p18.26( 94.81%) 154. (0.00004) RY*( 5) H 9 s( 8.26%)p11.10( 91.74%) 155. (0.00131) RY*( 1) H 10 s( 97.62%)p 0.02( 2.38%) -0.0043 0.9880 0.0114 -0.1188 0.0950 -0.0249 156. (0.00028) RY*( 2) H 10 s( 67.34%)p 0.49( 32.66%) -0.0003 -0.0820 0.8165 -0.3180 0.4164 0.2283 157. (0.00008) RY*( 3) H 10 s( 21.62%)p 3.63( 78.38%) 158. (0.00007) RY*( 4) H 10 s( 5.19%)p18.26( 94.81%) 159. (0.00004) RY*( 5) H 10 s( 8.26%)p11.10( 91.74%) 160. (0.00268) RY*( 1) O 11 s( 2.69%)p34.96( 94.05%)d 1.21( 3.26%) 0.0000 0.0004 0.1619 -0.0259 0.0058 -0.0175 0.9618 -0.0056 0.0075 0.0092 -0.0939 0.0719 0.0294 0.0000 0.0000 0.0000 0.0000 0.0688 -0.1226 0.0000 0.0000 0.0000 0.0000 0.0740 -0.0851 -0.0101 -0.0080 161. (0.00141) RY*( 2) O 11 s( 0.00%)p 1.00( 95.96%)d 0.04( 4.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.9717 0.1222 -0.0199 0.0000 0.0000 0.0631 -0.0451 0.1109 -0.1487 0.0000 0.0000 0.0000 0.0000 162. (0.00052) RY*( 3) O 11 s( 36.21%)p 1.41( 51.03%)d 0.35( 12.76%) 0.0000 -0.0055 0.5029 0.3304 -0.0050 0.0163 -0.1026 0.2422 -0.0153 -0.0145 -0.6488 0.0830 0.1121 0.0000 0.0000 0.0000 0.0000 -0.3124 0.0774 0.0000 0.0000 0.0000 0.0000 -0.1394 0.0082 0.0615 -0.0266 163. (0.00022) RY*( 4) O 11 s( 22.84%)p 1.48( 33.84%)d 1.90( 43.31%) 0.0000 -0.0101 0.4756 -0.0460 -0.0028 0.0084 0.0350 0.0035 -0.0145 -0.0412 0.4978 0.1795 -0.2349 0.0000 0.0000 0.0000 0.0000 -0.0426 0.1454 0.0000 0.0000 0.0000 0.0000 -0.6354 0.0417 -0.0449 -0.0524 164. (0.00014) RY*( 5) O 11 s( 0.00%)p 1.00( 9.71%)d 9.29( 90.29%) 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 -0.0111 -0.0436 -0.2943 0.0921 0.0000 0.0000 0.9173 -0.2291 -0.0164 -0.0928 0.0000 0.0000 0.0000 0.0000 165. (0.00014) RY*( 6) O 11 s( 14.64%)p 0.77( 11.31%)d 5.06( 74.05%) 0.0000 -0.0082 0.3814 0.0294 0.0033 -0.0481 -0.1709 0.2366 -0.1451 -0.0140 -0.0390 0.0188 -0.0499 0.0000 0.0000 0.0000 0.0000 0.7832 -0.1832 0.0000 0.0000 0.0000 0.0000 0.1834 -0.1134 -0.2156 0.0246 166. (0.00011) RY*( 7) O 11 s( 16.72%)p 2.35( 39.37%)d 2.63( 43.91%) 0.0000 0.0203 0.3383 0.2281 0.0169 0.0100 -0.0598 0.0190 0.0375 0.0522 0.4823 0.2838 0.2690 0.0000 0.0000 0.0000 0.0000 -0.2478 0.0230 0.0000 0.0000 0.0000 0.0000 0.5946 -0.0306 0.1478 0.0309 167. (0.00007) RY*( 8) O 11 s( 3.82%)p17.13( 65.51%)d 8.02( 30.66%) 168. (0.00002) RY*( 9) O 11 s( 12.01%)p 6.92( 83.18%)d 0.40( 4.80%) 169. (0.00002) RY*(10) O 11 s( 2.83%)p12.52( 35.48%)d21.77( 61.69%) 170. (0.00000) RY*(11) O 11 s( 0.00%)p 1.00( 91.22%)d 0.10( 8.78%) 171. (0.00000) RY*(12) O 11 s( 0.00%)p 1.00( 99.24%)d 0.01( 0.76%) 172. (0.00000) RY*(13) O 11 s( 86.96%)p 0.08( 6.96%)d 0.07( 6.08%) 173. (0.00000) RY*(14) O 11 s( 0.15%)p39.49( 5.99%)d99.99( 93.85%) 174. (0.00000) RY*(15) O 11 s( 99.84%)p 0.00( 0.15%)d 0.00( 0.01%) 175. (0.00000) RY*(16) O 11 s( 0.00%)p 1.00( 0.56%)d99.99( 99.44%) 176. (0.00000) RY*(17) O 11 s( 0.00%)p 1.00( 1.67%)d58.74( 98.33%) 177. (0.00000) RY*(18) O 11 s( 0.00%)p 1.00( 2.05%)d47.85( 97.95%) 178. (0.00000) RY*(19) O 11 s( 0.41%)p99.99( 79.55%)d48.67( 20.04%) 179. (0.00000) RY*(20) O 11 s( 0.31%)p 6.45( 2.03%)d99.99( 97.66%) 180. (0.00000) RY*(21) O 11 s( 0.57%)p99.99( 91.59%)d13.78( 7.84%) 181. (0.00000) RY*(22) O 11 s( 0.03%)p31.64( 0.91%)d99.99( 99.06%) 182. (0.00066) RY*( 1) H 12 s( 94.34%)p 0.06( 5.66%) -0.0031 0.9713 -0.0042 -0.2271 0.0706 0.0000 183. (0.00012) RY*( 2) H 12 s( 55.14%)p 0.81( 44.86%) 0.0034 -0.0413 0.7414 -0.3647 -0.5618 0.0000 184. (0.00011) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 185. (0.00009) RY*( 4) H 12 s( 39.23%)p 1.55( 60.77%) 186. (0.00002) RY*( 5) H 12 s( 11.32%)p 7.84( 88.68%) 187. (0.00077) RY*( 1) H 13 s( 95.41%)p 0.05( 4.59%) -0.0032 0.9768 -0.0074 -0.1209 -0.0667 0.1637 188. (0.00016) RY*( 2) H 13 s( 71.98%)p 0.39( 28.02%) 0.0005 0.0595 0.8463 0.2183 -0.3718 -0.3072 189. (0.00010) RY*( 3) H 13 s( 1.23%)p80.05( 98.77%) 0.0023 -0.0605 0.0931 -0.9300 -0.0582 -0.3456 190. (0.00009) RY*( 4) H 13 s( 25.56%)p 2.91( 74.44%) 191. (0.00002) RY*( 5) H 13 s( 5.83%)p16.14( 94.17%) 192. (0.00077) RY*( 1) H 14 s( 95.41%)p 0.05( 4.59%) -0.0032 0.9768 -0.0074 -0.1209 -0.0667 -0.1637 193. (0.00016) RY*( 2) H 14 s( 71.98%)p 0.39( 28.02%) 0.0005 0.0595 0.8463 0.2183 -0.3718 0.3072 194. (0.00010) RY*( 3) H 14 s( 1.23%)p80.05( 98.77%) 0.0023 -0.0605 0.0931 -0.9300 -0.0582 0.3456 195. (0.00009) RY*( 4) H 14 s( 25.56%)p 2.91( 74.44%) 196. (0.00002) RY*( 5) H 14 s( 5.83%)p16.14( 94.17%) 197. (0.05248) BD*( 1) C 1 - C 2 ( 49.27%) 0.7019* C 1 s( 27.09%)p 2.68( 72.73%)d 0.01( 0.18%) 0.0003 0.5204 -0.0106 -0.0054 0.0004 -0.7949 0.0113 0.0090 -0.0010 -0.3084 0.0050 0.0030 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0224 0.0002 0.0000 0.0000 0.0000 0.0000 0.0313 -0.0034 -0.0169 -0.0017 ( 50.73%) -0.7123* C 2 s( 38.27%)p 1.61( 61.69%)d 0.00( 0.04%) -0.0002 0.6183 0.0218 0.0016 0.0021 0.7428 0.0167 -0.0110 -0.0043 0.2543 0.0076 -0.0050 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0139 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0116 -0.0037 -0.0012 0.0044 198. (0.00374) BD*( 1) C 1 - H 12 ( 38.93%) 0.6240* C 1 s( 24.91%)p 3.01( 75.01%)d 0.00( 0.08%) 0.0001 -0.4990 -0.0048 -0.0036 -0.0005 -0.5767 0.0065 -0.0052 0.0023 0.6461 0.0096 0.0005 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0205 0.0071 0.0000 0.0000 0.0000 0.0000 0.0070 0.0016 0.0168 0.0018 ( 61.07%) -0.7814* H 12 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0001 -0.0003 0.0094 -0.0125 0.0000 199. (0.00515) BD*( 1) C 1 - H 13 ( 38.99%) 0.6244* C 1 s( 24.00%)p 3.16( 75.90%)d 0.00( 0.10%) 0.0001 -0.4899 -0.0013 -0.0009 0.0004 -0.1287 0.0101 -0.0036 0.0003 -0.4930 0.0000 -0.0005 0.0010 0.7066 0.0058 0.0014 0.0016 -0.0022 -0.0003 -0.0029 0.0045 0.0251 0.0036 0.0078 0.0018 -0.0155 -0.0029 ( 61.01%) -0.7811* H 13 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0001 0.0014 0.0088 -0.0117 200. (0.00515) BD*( 1) C 1 - H 14 ( 38.99%) 0.6244* C 1 s( 24.00%)p 3.16( 75.90%)d 0.00( 0.10%) 0.0001 -0.4899 -0.0013 -0.0009 0.0004 -0.1287 0.0101 -0.0036 0.0003 -0.4930 0.0000 -0.0005 0.0010 -0.7066 -0.0058 -0.0014 -0.0016 -0.0022 -0.0003 0.0029 -0.0045 -0.0251 -0.0036 0.0078 0.0018 -0.0155 -0.0029 ( 61.01%) -0.7811* H 14 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0001 0.0014 0.0088 0.0117 201. (0.10438) BD*( 1) C 2 - O 3 ( 69.16%) 0.8316* C 2 s( 27.50%)p 2.63( 72.36%)d 0.01( 0.14%) 0.0001 0.5244 0.0014 0.0009 -0.0009 -0.6305 0.0061 0.0041 0.0042 0.5695 -0.0400 0.0008 -0.0052 0.0000 0.0000 0.0000 0.0000 -0.0335 0.0064 0.0000 0.0000 0.0000 0.0000 -0.0012 -0.0003 -0.0139 0.0071 ( 30.84%) -0.5553* O 3 s( 32.26%)p 2.09( 67.48%)d 0.01( 0.27%) -0.0001 0.5679 -0.0054 0.0008 -0.0002 0.5526 -0.0101 -0.0042 -0.0011 -0.6077 0.0030 0.0031 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0398 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.0190 -0.0011 -0.0270 -0.0006 202. (0.02231) BD*( 1) C 2 - O 11 ( 65.35%) 0.8084* C 2 s( 34.27%)p 1.91( 65.62%)d 0.00( 0.10%) 0.0001 0.5845 -0.0321 -0.0024 -0.0033 -0.2202 0.0052 0.0024 0.0023 -0.7771 0.0610 0.0065 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0157 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0235 0.0061 -0.0125 0.0070 ( 34.65%) -0.5886* O 11 s( 41.61%)p 1.39( 57.83%)d 0.01( 0.56%) 0.0000 0.6450 0.0090 -0.0050 -0.0001 0.1792 -0.0051 0.0015 -0.0009 0.7389 -0.0160 0.0003 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0280 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0592 -0.0034 -0.0363 -0.0023 203. (0.21961) BD*( 2) C 2 - O 11 ( 70.09%) 0.8372* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 0.0295 0.0183 0.0186 0.0000 0.0000 -0.0133 -0.0038 -0.0399 -0.0037 0.0000 0.0000 0.0000 0.0000 ( 29.91%) -0.5469* O 11 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0089 0.0031 -0.0020 0.0000 0.0000 0.0141 0.0002 0.0627 0.0004 0.0000 0.0000 0.0000 0.0000 204. (0.03428) BD*( 1) O 3 - C 4 ( 30.49%) 0.5522* O 3 s( 28.36%)p 2.52( 71.47%)d 0.01( 0.17%) -0.0001 0.5323 -0.0178 0.0001 0.0000 -0.8101 0.0137 0.0130 -0.0012 -0.2407 -0.0088 0.0017 0.0026 0.0000 0.0000 0.0000 0.0000 0.0312 0.0021 0.0000 0.0000 0.0000 0.0000 0.0118 0.0022 -0.0241 0.0005 ( 69.51%) -0.8337* C 4 s( 19.60%)p 4.09( 80.21%)d 0.01( 0.19%) 0.0001 0.4416 -0.0313 0.0014 -0.0010 0.8675 -0.0250 -0.0065 0.0006 0.2193 -0.0246 0.0094 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0127 0.0115 0.0000 0.0000 0.0000 0.0000 0.0329 0.0056 -0.0225 -0.0035 205. (0.00719) BD*( 1) C 4 - C 5 ( 49.47%) 0.7034* C 4 s( 30.95%)p 2.23( 68.96%)d 0.00( 0.08%) 0.0000 -0.5554 0.0330 0.0011 -0.0002 0.4581 -0.0073 -0.0101 -0.0007 -0.6925 0.0022 0.0096 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0214 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0149 -0.0016 0.0126 -0.0008 ( 50.53%) -0.7108* C 5 s( 29.09%)p 2.43( 70.79%)d 0.00( 0.12%) -0.0003 -0.5388 0.0239 -0.0017 0.0001 -0.4729 0.0072 -0.0065 0.0023 0.6956 -0.0151 0.0118 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0274 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0090 -0.0003 0.0182 -0.0030 206. (0.02081) BD*( 1) C 4 - H 9 ( 40.35%) 0.6352* C 4 s( 24.86%)p 3.02( 75.02%)d 0.00( 0.12%) 0.0000 0.4981 0.0226 0.0001 0.0001 -0.1294 0.0018 -0.0051 -0.0005 -0.4838 0.0010 -0.0008 0.0017 -0.7065 -0.0151 -0.0067 -0.0018 0.0014 0.0016 0.0077 -0.0015 0.0236 0.0012 -0.0117 0.0012 0.0209 -0.0019 ( 59.65%) -0.7723* H 9 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0034 -0.0005 0.0043 0.0126 0.0127 207. (0.02081) BD*( 1) C 4 - H 10 ( 40.35%) 0.6352* C 4 s( 24.86%)p 3.02( 75.02%)d 0.00( 0.12%) 0.0000 0.4981 0.0226 0.0001 0.0001 -0.1294 0.0018 -0.0051 -0.0005 -0.4838 0.0010 -0.0008 0.0017 0.7065 0.0151 0.0067 0.0018 0.0014 0.0016 -0.0077 0.0015 -0.0236 -0.0012 -0.0117 0.0012 0.0209 -0.0019 ( 59.65%) -0.7723* H 10 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0034 -0.0005 0.0043 0.0126 -0.0127 208. (0.00429) BD*( 1) C 5 - H 6 ( 39.86%) 0.6313* C 5 s( 23.24%)p 3.30( 76.66%)d 0.00( 0.10%) -0.0001 0.4821 0.0077 -0.0003 0.0003 -0.8508 -0.0003 0.0058 0.0003 -0.2060 -0.0144 -0.0002 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0192 0.0033 -0.0177 0.0015 ( 60.14%) -0.7755* H 6 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0001 0.0002 0.0164 0.0022 0.0000 209. (0.00842) BD*( 1) C 5 - H 7 ( 39.73%) 0.6303* C 5 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 -0.4884 -0.0069 0.0004 0.0001 -0.1590 -0.0079 -0.0016 0.0014 -0.4855 0.0061 0.0020 -0.0003 -0.7066 -0.0096 0.0017 -0.0018 -0.0041 -0.0023 -0.0105 0.0012 -0.0229 -0.0016 0.0049 0.0007 -0.0160 -0.0008 ( 60.27%) -0.7764* H 7 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0014 0.0000 0.0023 0.0099 0.0125 210. (0.00842) BD*( 1) C 5 - H 8 ( 39.73%) 0.6303* C 5 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 -0.4884 -0.0069 0.0004 0.0001 -0.1590 -0.0079 -0.0016 0.0014 -0.4855 0.0061 0.0020 -0.0003 0.7066 0.0096 -0.0017 0.0018 -0.0041 -0.0023 0.0105 -0.0012 0.0229 0.0016 0.0049 0.0007 -0.0160 -0.0008 ( 60.27%) -0.7764* H 8 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0014 0.0000 0.0023 0.0099 -0.0125 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 201.3 -- -- -- 90.0 19.0 2.3 5. BD ( 1) C 2 - O 3 90.0 132.4 90.0 139.6 7.1 -- -- -- 6. BD ( 1) C 2 - O 11 90.0 256.0 90.0 253.5 2.5 -- -- -- 7. BD ( 2) C 2 - O 11 90.0 256.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) O 3 - C 4 90.0 196.2 90.0 197.4 1.1 90.0 13.7 2.6 9. BD ( 1) C 4 - C 5 90.0 123.9 90.0 122.8 1.1 -- -- -- 10. BD ( 1) C 4 - H 9 143.9 253.5 145.6 254.5 1.8 -- -- -- 11. BD ( 1) C 4 - H 10 36.1 253.5 34.4 254.5 1.8 -- -- -- 21. LP ( 1) O 3 -- -- 90.0 76.4 -- -- -- -- 22. LP ( 2) O 3 -- -- 0.0 0.0 -- -- -- -- 23. LP ( 1) O 11 -- -- 90.0 257.3 -- -- -- -- 24. LP ( 2) O 11 -- -- 90.0 166.8 -- -- -- -- 201. BD*( 1) C 2 - O 3 90.0 132.4 90.0 139.6 7.1 -- -- -- 203. BD*( 2) C 2 - O 11 90.0 256.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 71. RY*( 3) O 3 1.01 1.76 0.038 1. BD ( 1) C 1 - C 2 /160. RY*( 1) O 11 1.26 1.57 0.040 1. BD ( 1) C 1 - C 2 /202. BD*( 1) C 2 - O 11 1.17 1.28 0.035 1. BD ( 1) C 1 - C 2 /204. BD*( 1) O 3 - C 4 3.81 0.91 0.053 2. BD ( 1) C 1 - H 12 /201. BD*( 1) C 2 - O 3 4.28 0.88 0.056 3. BD ( 1) C 1 - H 13 /202. BD*( 1) C 2 - O 11 2.40 1.14 0.047 3. BD ( 1) C 1 - H 13 /203. BD*( 2) C 2 - O 11 4.88 0.52 0.048 4. BD ( 1) C 1 - H 14 /202. BD*( 1) C 2 - O 11 2.40 1.14 0.047 4. BD ( 1) C 1 - H 14 /203. BD*( 2) C 2 - O 11 4.88 0.52 0.048 5. BD ( 1) C 2 - O 3 / 25. RY*( 1) C 1 0.58 1.77 0.029 5. BD ( 1) C 2 - O 3 / 92. RY*( 2) C 4 0.66 1.95 0.032 5. BD ( 1) C 2 - O 3 /113. RY*( 1) C 5 0.61 1.73 0.029 5. BD ( 1) C 2 - O 3 /198. BD*( 1) C 1 - H 12 0.70 1.32 0.027 5. BD ( 1) C 2 - O 3 /205. BD*( 1) C 4 - C 5 0.86 1.30 0.030 6. BD ( 1) C 2 - O 11 / 47. RY*( 1) C 2 1.61 2.17 0.053 6. BD ( 1) C 2 - O 11 / 91. RY*( 1) C 4 0.58 2.12 0.031 6. BD ( 1) C 2 - O 11 /197. BD*( 1) C 1 - C 2 1.31 1.47 0.040 7. BD ( 2) C 2 - O 11 / 70. RY*( 2) O 3 0.54 1.24 0.023 7. BD ( 2) C 2 - O 11 /199. BD*( 1) C 1 - H 13 1.36 0.77 0.029 7. BD ( 2) C 2 - O 11 /200. BD*( 1) C 1 - H 14 1.36 0.77 0.029 7. BD ( 2) C 2 - O 11 /203. BD*( 2) C 2 - O 11 0.68 0.39 0.015 8. BD ( 1) O 3 - C 4 / 47. RY*( 1) C 2 1.95 1.88 0.054 8. BD ( 1) O 3 - C 4 /197. BD*( 1) C 1 - C 2 2.44 1.19 0.049 8. BD ( 1) O 3 - C 4 /208. BD*( 1) C 5 - H 6 1.13 1.20 0.033 9. BD ( 1) C 4 - C 5 / 69. RY*( 1) O 3 1.31 1.40 0.038 9. BD ( 1) C 4 - C 5 /201. BD*( 1) C 2 - O 3 2.01 1.00 0.041 10. BD ( 1) C 4 - H 9 / 70. RY*( 2) O 3 0.59 1.37 0.025 10. BD ( 1) C 4 - H 9 /204. BD*( 1) O 3 - C 4 0.69 0.77 0.021 10. BD ( 1) C 4 - H 9 /209. BD*( 1) C 5 - H 7 2.63 0.91 0.044 11. BD ( 1) C 4 - H 10 / 70. RY*( 2) O 3 0.59 1.37 0.025 11. BD ( 1) C 4 - H 10 /204. BD*( 1) O 3 - C 4 0.69 0.77 0.021 11. BD ( 1) C 4 - H 10 /210. BD*( 1) C 5 - H 8 2.63 0.91 0.044 12. BD ( 1) C 5 - H 6 /204. BD*( 1) O 3 - C 4 4.29 0.76 0.051 13. BD ( 1) C 5 - H 7 /204. BD*( 1) O 3 - C 4 0.66 0.75 0.020 13. BD ( 1) C 5 - H 7 /206. BD*( 1) C 4 - H 9 2.49 0.89 0.042 14. BD ( 1) C 5 - H 8 /204. BD*( 1) O 3 - C 4 0.66 0.75 0.020 14. BD ( 1) C 5 - H 8 /207. BD*( 1) C 4 - H 10 2.49 0.89 0.042 15. CR ( 1) C 1 / 48. RY*( 2) C 2 0.66 11.72 0.078 15. CR ( 1) C 1 / 53. RY*( 7) C 2 0.93 11.51 0.093 15. CR ( 1) C 1 /202. BD*( 1) C 2 - O 11 0.64 10.67 0.074 16. CR ( 1) C 2 / 26. RY*( 2) C 1 0.51 11.07 0.067 16. CR ( 1) C 2 /204. BD*( 1) O 3 - C 4 1.14 10.43 0.098 17. CR ( 1) O 3 / 47. RY*( 1) C 2 1.37 20.04 0.149 17. CR ( 1) O 3 / 48. RY*( 2) C 2 1.36 20.65 0.150 17. CR ( 1) O 3 / 92. RY*( 2) C 4 0.56 20.00 0.094 18. CR ( 1) C 4 /116. RY*( 4) C 5 0.74 10.88 0.080 18. CR ( 1) C 4 /201. BD*( 1) C 2 - O 3 0.75 10.47 0.081 18. CR ( 1) C 4 /204. BD*( 1) O 3 - C 4 1.54 10.35 0.114 19. CR ( 1) C 5 / 92. RY*( 2) C 4 0.87 11.06 0.088 20. CR ( 1) O 11 / 47. RY*( 1) C 2 6.91 19.91 0.333 20. CR ( 1) O 11 /197. BD*( 1) C 1 - C 2 0.78 19.22 0.111 21. LP ( 1) O 3 / 47. RY*( 1) C 2 2.42 1.65 0.057 21. LP ( 1) O 3 / 48. RY*( 2) C 2 1.14 2.26 0.046 21. LP ( 1) O 3 / 50. RY*( 4) C 2 0.70 3.38 0.044 21. LP ( 1) O 3 / 91. RY*( 1) C 4 1.28 1.60 0.041 21. LP ( 1) O 3 / 92. RY*( 2) C 4 0.93 1.61 0.035 21. LP ( 1) O 3 /197. BD*( 1) C 1 - C 2 0.56 0.95 0.021 21. LP ( 1) O 3 /198. BD*( 1) C 1 - H 12 0.53 0.98 0.020 21. LP ( 1) O 3 /202. BD*( 1) C 2 - O 11 7.56 1.20 0.085 21. LP ( 1) O 3 /205. BD*( 1) C 4 - C 5 0.92 0.96 0.027 21. LP ( 1) O 3 /208. BD*( 1) C 5 - H 6 0.69 0.97 0.023 22. LP ( 2) O 3 / 49. RY*( 3) C 2 1.43 2.69 0.058 22. LP ( 2) O 3 / 93. RY*( 3) C 4 0.61 1.37 0.027 22. LP ( 2) O 3 / 96. RY*( 6) C 4 0.54 1.94 0.030 22. LP ( 2) O 3 /203. BD*( 2) C 2 - O 11 48.75 0.33 0.115 22. LP ( 2) O 3 /206. BD*( 1) C 4 - H 9 4.49 0.71 0.053 22. LP ( 2) O 3 /207. BD*( 1) C 4 - H 10 4.49 0.71 0.053 23. LP ( 1) O 11 / 47. RY*( 1) C 2 17.95 1.77 0.159 23. LP ( 1) O 11 / 48. RY*( 2) C 2 0.52 2.38 0.032 23. LP ( 1) O 11 / 67. RY*( 21) C 2 1.44 3.53 0.064 23. LP ( 1) O 11 /197. BD*( 1) C 1 - C 2 2.41 1.07 0.046 23. LP ( 1) O 11 /201. BD*( 1) C 2 - O 3 1.26 1.06 0.033 24. LP ( 2) O 11 / 48. RY*( 2) C 2 0.99 1.95 0.041 24. LP ( 2) O 11 / 50. RY*( 4) C 2 1.37 3.06 0.060 24. LP ( 2) O 11 /165. RY*( 6) O 11 0.74 2.12 0.037 24. LP ( 2) O 11 /197. BD*( 1) C 1 - C 2 18.49 0.64 0.100 24. LP ( 2) O 11 /201. BD*( 1) C 2 - O 3 34.87 0.63 0.134 24. LP ( 2) O 11 /205. BD*( 1) C 4 - C 5 0.71 0.65 0.020 201. BD*( 1) C 2 - O 3 / 26. RY*( 2) C 1 0.62 0.52 0.070 201. BD*( 1) C 2 - O 3 / 48. RY*( 2) C 2 1.42 1.32 0.165 201. BD*( 1) C 2 - O 3 / 57. RY*( 11) C 2 0.57 4.93 0.208 201. BD*( 1) C 2 - O 3 /198. BD*( 1) C 1 - H 12 2.92 0.04 0.039 201. BD*( 1) C 2 - O 3 /199. BD*( 1) C 1 - H 13 1.64 0.02 0.023 201. BD*( 1) C 2 - O 3 /200. BD*( 1) C 1 - H 14 1.64 0.02 0.023 201. BD*( 1) C 2 - O 3 /205. BD*( 1) C 4 - C 5 1.20 0.02 0.019 201. BD*( 1) C 2 - O 3 /206. BD*( 1) C 4 - H 9 0.59 0.02 0.013 201. BD*( 1) C 2 - O 3 /207. BD*( 1) C 4 - H 10 0.59 0.02 0.013 201. BD*( 1) C 2 - O 3 /208. BD*( 1) C 5 - H 6 1.31 0.03 0.022 203. BD*( 2) C 2 - O 11 / 49. RY*( 3) C 2 0.86 2.36 0.121 203. BD*( 2) C 2 - O 11 /161. RY*( 2) O 11 0.76 0.62 0.058 203. BD*( 2) C 2 - O 11 /199. BD*( 1) C 1 - H 13 0.94 0.38 0.050 203. BD*( 2) C 2 - O 11 /200. BD*( 1) C 1 - H 14 0.94 0.38 0.050 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H8O2) 1. BD ( 1) C 1 - C 2 1.98384 -0.65897 204(v),160(v),202(g),71(v) 2. BD ( 1) C 1 - H 12 1.98717 -0.51945 201(v) 3. BD ( 1) C 1 - H 13 1.97443 -0.52013 203(v),202(v) 4. BD ( 1) C 1 - H 14 1.97443 -0.52013 203(v),202(v) 5. BD ( 1) C 2 - O 3 1.99297 -0.91859 205(v),198(v),92(v),113(r) 25(v) 6. BD ( 1) C 2 - O 11 1.99696 -1.09652 47(g),197(g),91(r) 7. BD ( 2) C 2 - O 11 1.99026 -0.38871 199(v),200(v),203(g),70(v) 8. BD ( 1) O 3 - C 4 1.98872 -0.81207 197(v),47(v),208(v) 9. BD ( 1) C 4 - C 5 1.99133 -0.63930 201(v),69(v) 10. BD ( 1) C 4 - H 9 1.98532 -0.51985 209(v),204(g),70(v) 11. BD ( 1) C 4 - H 10 1.98532 -0.51985 210(v),204(g),70(v) 12. BD ( 1) C 5 - H 6 1.98180 -0.50939 204(v) 13. BD ( 1) C 5 - H 7 1.98798 -0.50850 206(v),204(v) 14. BD ( 1) C 5 - H 8 1.98798 -0.50850 207(v),204(v) 15. CR ( 1) C 1 1.99927 -10.04249 53(v),48(v),202(v) 16. CR ( 1) C 2 1.99947 -10.18754 204(v),26(v) 17. CR ( 1) O 3 1.99971 -18.96570 47(v),48(v),92(v) 18. CR ( 1) C 4 1.99922 -10.10586 204(g),201(v),116(v) 19. CR ( 1) C 5 1.99936 -10.03192 92(v) 20. CR ( 1) O 11 1.99973 -18.84229 47(v),197(v) 21. LP ( 1) O 3 1.96712 -0.57796 202(v),47(v),91(v),48(v) 92(v),205(v),50(v),208(r) 197(v),198(r) 22. LP ( 2) O 3 1.79824 -0.33035 203(v),206(v),207(v),49(v) 93(v),96(v) 23. LP ( 1) O 11 1.97816 -0.69774 47(v),197(v),67(v),201(v) 48(v) 24. LP ( 2) O 11 1.85390 -0.26767 201(v),197(v),50(v),48(v) 165(g),205(r) 25. RY*( 1) C 1 0.00235 0.84876 26. RY*( 2) C 1 0.00138 0.88417 27. RY*( 3) C 1 0.00050 0.72417 28. RY*( 4) C 1 0.00036 0.98947 29. RY*( 5) C 1 0.00021 1.47323 30. RY*( 6) C 1 0.00020 1.62797 31. RY*( 7) C 1 0.00010 2.23977 32. RY*( 8) C 1 0.00003 0.86774 33. RY*( 9) C 1 0.00003 1.49445 34. RY*( 10) C 1 0.00003 0.70014 35. RY*( 11) C 1 0.00001 1.02171 36. RY*( 12) C 1 0.00000 2.47068 37. RY*( 13) C 1 0.00000 1.47811 38. RY*( 14) C 1 0.00000 3.30999 39. RY*( 15) C 1 0.00000 23.14522 40. RY*( 16) C 1 0.00000 1.11574 41. RY*( 17) C 1 0.00001 1.48059 42. RY*( 18) C 1 0.00000 3.31719 43. RY*( 19) C 1 0.00000 2.74078 44. RY*( 20) C 1 0.00000 3.43651 45. RY*( 21) C 1 0.00000 1.92409 46. RY*( 22) C 1 0.00000 2.69862 47. RY*( 1) C 2 0.01870 1.07135 48. RY*( 2) C 2 0.00552 1.68101 49. RY*( 3) C 2 0.00261 2.36225 50. RY*( 4) C 2 0.00220 2.79707 51. RY*( 5) C 2 0.00103 1.28464 52. RY*( 6) C 2 0.00091 2.42591 53. RY*( 7) C 2 0.00041 1.46307 54. RY*( 8) C 2 0.00031 1.20479 55. RY*( 9) C 2 0.00016 0.94923 56. RY*( 10) C 2 0.00013 7.64844 57. RY*( 11) C 2 0.00003 5.29349 58. RY*( 12) C 2 0.00004 2.83284 59. RY*( 13) C 2 0.00002 1.33765 60. RY*( 14) C 2 0.00000 3.02929 61. RY*( 15) C 2 0.00000 10.02236 62. RY*( 16) C 2 0.00000 2.71724 63. RY*( 17) C 2 0.00001 2.31186 64. RY*( 18) C 2 0.00000 2.69992 65. RY*( 19) C 2 0.00000 2.59582 66. RY*( 20) C 2 0.00000 3.73933 67. RY*( 21) C 2 0.00000 2.83368 68. RY*( 22) C 2 0.00000 2.60323 69. RY*( 1) O 3 0.00507 0.76372 70. RY*( 2) O 3 0.00266 0.85020 71. RY*( 3) O 3 0.00177 1.10194 72. RY*( 4) O 3 0.00117 1.56372 73. RY*( 5) O 3 0.00058 1.25520 74. RY*( 6) O 3 0.00029 1.54800 75. RY*( 7) O 3 0.00020 2.70285 76. RY*( 8) O 3 0.00012 2.95207 77. RY*( 9) O 3 0.00010 2.05816 78. RY*( 10) O 3 0.00006 1.67167 79. RY*( 11) O 3 0.00005 4.91132 80. RY*( 12) O 3 0.00004 2.08510 81. RY*( 13) O 3 0.00002 3.89832 82. RY*( 14) O 3 0.00000 6.74055 83. RY*( 15) O 3 0.00000 2.68785 84. RY*( 16) O 3 0.00000 49.46233 85. RY*( 17) O 3 0.00000 1.51102 86. RY*( 18) O 3 0.00000 6.56181 87. RY*( 19) O 3 0.00000 4.80632 88. RY*( 20) O 3 0.00000 5.70037 89. RY*( 21) O 3 0.00000 4.35520 90. RY*( 22) O 3 0.00000 6.84275 91. RY*( 1) C 4 0.00386 1.02220 92. RY*( 2) C 4 0.00198 1.03172 93. RY*( 3) C 4 0.00182 1.03625 94. RY*( 4) C 4 0.00105 1.48974 95. RY*( 5) C 4 0.00082 1.24041 96. RY*( 6) C 4 0.00067 1.61101 97. RY*( 7) C 4 0.00033 1.91877 98. RY*( 8) C 4 0.00014 0.78796 99. RY*( 9) C 4 0.00014 1.75868 100. RY*( 10) C 4 0.00008 0.91791 101. RY*( 11) C 4 0.00001 2.60604 102. RY*( 12) C 4 0.00001 2.68732 103. RY*( 13) C 4 0.00000 1.21958 104. RY*( 14) C 4 0.00000 2.75575 105. RY*( 15) C 4 0.00000 22.23315 106. RY*( 16) C 4 0.00001 2.32198 107. RY*( 17) C 4 0.00001 1.72812 108. RY*( 18) C 4 0.00000 2.74821 109. RY*( 19) C 4 0.00001 2.80015 110. RY*( 20) C 4 0.00000 2.86192 111. RY*( 21) C 4 0.00001 1.54921 112. RY*( 22) C 4 0.00000 3.26213 113. RY*( 1) C 5 0.00233 0.81268 114. RY*( 2) C 5 0.00071 1.00903 115. RY*( 3) C 5 0.00046 1.62506 116. RY*( 4) C 5 0.00022 0.77884 117. RY*( 5) C 5 0.00012 1.42752 118. RY*( 6) C 5 0.00012 0.87395 119. RY*( 7) C 5 0.00003 1.91536 120. RY*( 8) C 5 0.00000 0.45501 121. RY*( 9) C 5 0.00001 0.83719 122. RY*( 10) C 5 0.00000 1.01660 123. RY*( 11) C 5 0.00000 2.81142 124. RY*( 12) C 5 0.00000 3.09552 125. RY*( 13) C 5 0.00000 23.14175 126. RY*( 14) C 5 0.00000 3.39854 127. RY*( 15) C 5 0.00001 1.06586 128. RY*( 16) C 5 0.00000 2.86761 129. RY*( 17) C 5 0.00001 1.68659 130. RY*( 18) C 5 0.00000 2.39689 131. RY*( 19) C 5 0.00000 1.79505 132. RY*( 20) C 5 0.00000 2.24451 133. RY*( 21) C 5 0.00000 2.02033 134. RY*( 22) C 5 0.00000 2.70607 135. RY*( 1) H 6 0.00054 0.92925 136. RY*( 2) H 6 0.00015 1.94019 137. RY*( 3) H 6 0.00010 1.93441 138. RY*( 4) H 6 0.00006 2.08754 139. RY*( 5) H 6 0.00001 2.66893 140. RY*( 1) H 7 0.00097 0.95472 141. RY*( 2) H 7 0.00019 1.93129 142. RY*( 3) H 7 0.00011 2.01684 143. RY*( 4) H 7 0.00007 2.04909 144. RY*( 5) H 7 0.00004 2.63793 145. RY*( 1) H 8 0.00097 0.95472 146. RY*( 2) H 8 0.00019 1.93129 147. RY*( 3) H 8 0.00011 2.01684 148. RY*( 4) H 8 0.00007 2.04909 149. RY*( 5) H 8 0.00004 2.63793 150. RY*( 1) H 9 0.00131 0.71923 151. RY*( 2) H 9 0.00028 2.13487 152. RY*( 3) H 9 0.00008 2.13676 153. RY*( 4) H 9 0.00007 2.34342 154. RY*( 5) H 9 0.00004 2.75996 155. RY*( 1) H 10 0.00131 0.71923 156. RY*( 2) H 10 0.00028 2.13487 157. RY*( 3) H 10 0.00008 2.13676 158. RY*( 4) H 10 0.00007 2.34342 159. RY*( 5) H 10 0.00004 2.75996 160. RY*( 1) O 11 0.00268 0.91488 161. RY*( 2) O 11 0.00141 0.61991 162. RY*( 3) O 11 0.00052 1.95674 163. RY*( 4) O 11 0.00022 1.49337 164. RY*( 5) O 11 0.00014 1.67498 165. RY*( 6) O 11 0.00014 1.85321 166. RY*( 7) O 11 0.00011 2.07739 167. RY*( 8) O 11 0.00007 2.57321 168. RY*( 9) O 11 0.00002 1.89273 169. RY*( 10) O 11 0.00002 2.42110 170. RY*( 11) O 11 0.00000 1.19286 171. RY*( 12) O 11 0.00000 4.86546 172. RY*( 13) O 11 0.00000 1.14301 173. RY*( 14) O 11 0.00000 5.78892 174. RY*( 15) O 11 0.00000 49.48726 175. RY*( 16) O 11 0.00000 6.57163 176. RY*( 17) O 11 0.00000 1.58149 177. RY*( 18) O 11 0.00000 6.69834 178. RY*( 19) O 11 0.00000 3.84463 179. RY*( 20) O 11 0.00000 6.65573 180. RY*( 21) O 11 0.00000 4.80988 181. RY*( 22) O 11 0.00000 6.68743 182. RY*( 1) H 12 0.00066 0.88636 183. RY*( 2) H 12 0.00012 2.03009 184. RY*( 3) H 12 0.00011 1.89448 185. RY*( 4) H 12 0.00009 2.23537 186. RY*( 5) H 12 0.00002 2.47257 187. RY*( 1) H 13 0.00077 0.82195 188. RY*( 2) H 13 0.00016 2.11143 189. RY*( 3) H 13 0.00010 1.97090 190. RY*( 4) H 13 0.00009 1.97422 191. RY*( 5) H 13 0.00002 2.57856 192. RY*( 1) H 14 0.00077 0.82195 193. RY*( 2) H 14 0.00016 2.11143 194. RY*( 3) H 14 0.00010 1.97090 195. RY*( 4) H 14 0.00009 1.97422 196. RY*( 5) H 14 0.00002 2.57856 197. BD*( 1) C 1 - C 2 0.05248 0.37449 198. BD*( 1) C 1 - H 12 0.00374 0.39741 199. BD*( 1) C 1 - H 13 0.00515 0.38291 200. BD*( 1) C 1 - H 14 0.00515 0.38291 201. BD*( 1) C 2 - O 3 0.10438 0.36146 198(v),199(v),200(v),204(g) 48(g),208(r),205(v),26(v) 57(g) 202. BD*( 1) C 2 - O 11 0.02231 0.62327 203. BD*( 2) C 2 - O 11 0.21961 0.00425 199(v),200(v),49(g),161(g) 204. BD*( 1) O 3 - C 4 0.03428 0.24647 205. BD*( 1) C 4 - C 5 0.00719 0.38286 206. BD*( 1) C 4 - H 9 0.02081 0.38394 207. BD*( 1) C 4 - H 10 0.02081 0.38394 208. BD*( 1) C 5 - H 6 0.00429 0.38714 209. BD*( 1) C 5 - H 7 0.00842 0.39165 210. BD*( 1) C 5 - H 8 0.00842 0.39165 ------------------------------- Total Lewis 47.40267 ( 98.7556%) Valence non-Lewis 0.51704 ( 1.0772%) Rydberg non-Lewis 0.08029 ( 0.1673%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-311+G(2d,p)\C4H8O2\CESCHWARZ\08-Aug-2 019\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\C4H8O2 342 EtOAc\\0,1\C\C,1,1.506371113\O,2,1.34997287,1,111. 121205\C,3,1.448160669,2,116.1902231,1,180.,0\C,4,1.512871526,3,107.66 96028,2,180.,0\H,5,1.092333494,4,109.6414124,3,180.,0\H,5,1.09148397,4 ,111.0596893,3,-60.37323007,0\H,5,1.09148397,4,111.0596893,3,60.373230 07,0\H,4,1.091246073,5,112.1004626,6,60.66344941,0\H,4,1.091246073,5,1 12.1004626,6,-60.66344941,0\O,2,1.205960374,1,125.3294678,3,180.,0\H,1 ,1.086843474,2,109.4762352,3,180.,0\H,1,1.091666678,2,109.9814737,3,-5 9.00213273,0\H,1,1.091666678,2,109.9814737,3,59.00213273,0\\Version=EM 64L-G09RevD.01\State=1-A'\HF=-307.8115044\RMSD=4.064e-09\Dipole=0.8095 648,0.,-0.1652858\Quadrupole=-4.3300361,0.5686027,3.7614333,0.,2.64394 05,0.\PG=CS [SG(C4H2O2),X(H6)]\\@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 1 minutes 28.9 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 8 09:30:02 2019.