Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/122264/Gau-1318704.inp" -scrdir="/scratch/webmo-1704971/122264/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1318705. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-Mar-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------------------------- C4H4O3 succinic anhydride C2v ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 O 5 B5 1 A4 2 D3 0 O 3 B6 4 A5 5 D4 0 H 2 B7 1 A6 5 D5 0 H 2 B8 1 A7 5 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.52776 B2 1.51695 B3 1.38969 B4 1.51695 B5 1.18832 B6 1.18832 B7 1.09057 B8 1.09057 B9 1.09057 B10 1.09057 A1 104.73228 A2 109.449 A3 104.73228 A4 128.99643 A5 121.55457 A6 113.89693 A7 113.89693 A8 113.89693 A9 113.89693 D1 0. D2 0. D3 180. D4 180. D5 118.3367 D6 -118.3367 D7 118.3367 D8 -118.3367 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 1.527756 3 6 0 1.467077 0.000000 1.913520 4 8 0 2.247824 0.000000 0.763878 5 6 0 1.467077 0.000000 -0.385764 6 8 0 1.955408 0.000000 -1.469104 7 8 0 1.955408 0.000000 2.996860 8 1 0 -0.473267 0.877605 1.969538 9 1 0 -0.473267 -0.877605 1.969538 10 1 0 -0.473267 -0.877605 -0.441782 11 1 0 -0.473267 0.877605 -0.441782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527756 0.000000 3 C 2.411198 1.516947 0.000000 4 O 2.374073 2.374073 1.389692 0.000000 5 C 1.516947 2.411198 2.299284 1.389692 0.000000 6 O 2.445790 3.578378 3.417691 2.252047 1.188315 7 O 3.578378 2.445790 1.188315 2.252047 3.417691 8 H 2.207544 1.090570 2.130320 3.102925 3.175307 9 H 2.207544 1.090570 2.130320 3.102925 3.175307 10 H 1.090570 2.207544 3.175307 3.102925 2.130320 11 H 1.090570 2.207544 3.175307 3.102925 2.130320 6 7 8 9 10 6 O 0.000000 7 O 4.465964 0.000000 8 H 4.300339 2.779216 0.000000 9 H 4.300339 2.779216 1.755210 0.000000 10 H 2.779216 4.300339 2.982487 2.411320 0.000000 11 H 2.779216 4.300339 2.411320 2.982487 1.755210 11 11 H 0.000000 Stoichiometry C4H4O3 Framework group C2V[C2(O),SGV(C4O2),X(H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.763878 -1.249634 2 6 0 0.000000 0.763878 -1.249634 3 6 0 0.000000 1.149642 0.217443 4 8 0 0.000000 0.000000 0.998190 5 6 0 -0.000000 -1.149642 0.217443 6 8 0 0.000000 -2.232982 0.705774 7 8 0 0.000000 2.232982 0.705774 8 1 0 0.877605 1.205660 -1.722901 9 1 0 -0.877605 1.205660 -1.722901 10 1 0 -0.877605 -1.205660 -1.722901 11 1 0 0.877605 -1.205660 -1.722901 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9393411 2.3594092 1.7243863 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 84 symmetry adapted cartesian basis functions of A1 symmetry. There are 32 symmetry adapted cartesian basis functions of A2 symmetry. There are 36 symmetry adapted cartesian basis functions of B1 symmetry. There are 75 symmetry adapted cartesian basis functions of B2 symmetry. There are 76 symmetry adapted basis functions of A1 symmetry. There are 32 symmetry adapted basis functions of A2 symmetry. There are 36 symmetry adapted basis functions of B1 symmetry. There are 69 symmetry adapted basis functions of B2 symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 294.1142509436 Hartrees. NAtoms= 11 NActive= 11 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 1.10D-05 NBF= 76 32 36 69 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 36 69 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A1) (B2) Virtual (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (A1) (B1) (B2) (B1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. 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) = -380.649286188 A.U. after 12 cycles NFock= 12 Conv=0.11D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) Virtual (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.21174 -19.14829 -19.14828 -10.33694 -10.33692 Alpha occ. eigenvalues -- -10.22683 -10.22659 -1.15995 -1.09752 -1.05770 Alpha occ. eigenvalues -- -0.84681 -0.73224 -0.66738 -0.59455 -0.54452 Alpha occ. eigenvalues -- -0.50958 -0.49693 -0.46501 -0.45837 -0.45370 Alpha occ. eigenvalues -- -0.45355 -0.41311 -0.38544 -0.35240 -0.32953 Alpha occ. eigenvalues -- -0.30182 Alpha virt. eigenvalues -- -0.04549 -0.02840 -0.01767 0.01650 0.02232 Alpha virt. eigenvalues -- 0.02361 0.05488 0.05927 0.05978 0.06842 Alpha virt. eigenvalues -- 0.07030 0.10431 0.10618 0.11260 0.11508 Alpha virt. eigenvalues -- 0.11774 0.12575 0.14969 0.16754 0.17014 Alpha virt. eigenvalues -- 0.18903 0.19133 0.22990 0.23646 0.23755 Alpha virt. eigenvalues -- 0.23761 0.24787 0.26274 0.27669 0.27923 Alpha virt. eigenvalues -- 0.29032 0.29382 0.30131 0.30980 0.31680 Alpha virt. eigenvalues -- 0.32774 0.33751 0.37795 0.38469 0.39122 Alpha virt. eigenvalues -- 0.41880 0.42935 0.44875 0.48331 0.48929 Alpha virt. eigenvalues -- 0.49117 0.54694 0.55697 0.56731 0.57967 Alpha virt. eigenvalues -- 0.61257 0.62682 0.63992 0.68232 0.68361 Alpha virt. eigenvalues -- 0.69522 0.69712 0.70472 0.75210 0.75539 Alpha virt. eigenvalues -- 0.79125 0.82136 0.83911 0.95169 0.95576 Alpha virt. eigenvalues -- 0.99138 0.99965 1.05840 1.05840 1.06433 Alpha virt. eigenvalues -- 1.08160 1.08886 1.08886 1.10664 1.10971 Alpha virt. eigenvalues -- 1.12711 1.14224 1.15422 1.15591 1.16220 Alpha virt. eigenvalues -- 1.19063 1.23372 1.27011 1.30448 1.36331 Alpha virt. eigenvalues -- 1.37694 1.41011 1.44235 1.50716 1.53435 Alpha virt. eigenvalues -- 1.56853 1.60579 1.64718 1.66045 1.66946 Alpha virt. eigenvalues -- 1.74402 1.77368 1.79212 1.82345 1.83279 Alpha virt. eigenvalues -- 1.85051 1.90295 1.91088 2.06659 2.08621 Alpha virt. eigenvalues -- 2.11135 2.11601 2.19588 2.24085 2.25676 Alpha virt. eigenvalues -- 2.29392 2.30438 2.35894 2.38387 2.42445 Alpha virt. eigenvalues -- 2.51136 2.55315 2.56199 2.63725 2.64215 Alpha virt. eigenvalues -- 2.65872 2.72691 2.77695 2.78911 2.83169 Alpha virt. eigenvalues -- 2.88809 2.91892 3.08079 3.13188 3.19436 Alpha virt. eigenvalues -- 3.27648 3.28306 3.29029 3.33458 3.34023 Alpha virt. eigenvalues -- 3.35406 3.37750 3.41970 3.45905 3.49966 Alpha virt. eigenvalues -- 3.52116 3.52861 3.54296 3.57728 3.62823 Alpha virt. eigenvalues -- 3.64287 3.68933 3.72717 3.80648 3.86763 Alpha virt. eigenvalues -- 4.11608 4.12160 4.21819 4.30080 4.40291 Alpha virt. eigenvalues -- 4.55418 4.94838 5.01466 5.05877 5.14660 Alpha virt. eigenvalues -- 5.18598 5.38662 5.68905 6.01278 6.17225 Alpha virt. eigenvalues -- 6.73426 6.77067 6.81426 6.84298 6.85645 Alpha virt. eigenvalues -- 7.00173 7.02443 7.05509 7.08451 7.10058 Alpha virt. eigenvalues -- 7.19445 7.19726 7.22079 7.46367 7.49767 Alpha virt. eigenvalues -- 23.88466 23.94953 24.07788 24.15174 49.94366 Alpha virt. eigenvalues -- 49.97305 50.05539 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -19.21174 -19.14829 -19.14828 -10.33694 -10.33692 1 1 C 1S -0.00001 0.00000 -0.00000 -0.00045 0.00044 2 2S 0.00003 -0.00001 0.00002 -0.00031 0.00032 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00001 -0.00009 -0.00005 -0.00003 -0.00001 5 2PZ 0.00008 -0.00004 0.00007 -0.00035 0.00032 6 3S 0.00002 -0.00011 -0.00012 -0.00012 0.00058 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00005 0.00025 0.00005 0.00060 -0.00015 9 3PZ -0.00042 0.00022 -0.00037 0.00055 -0.00078 10 4S -0.00258 0.00898 0.00047 -0.01526 0.00066 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00096 0.00322 0.00147 -0.00239 -0.00025 13 4PZ -0.00153 0.00266 0.00061 -0.00160 -0.00068 14 5S 0.00328 -0.01863 0.00211 -0.01916 0.01757 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00019 -0.00665 -0.00110 -0.00447 0.00001 17 5PZ 0.00103 0.00053 0.00046 -0.00207 0.00425 18 6D 0 0.00000 -0.00002 -0.00004 -0.00017 -0.00002 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00003 -0.00004 -0.00008 -0.00003 -0.00003 21 6D+2 0.00000 -0.00002 0.00006 0.00005 -0.00003 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00046 0.00010 0.00022 0.00185 -0.00079 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.00048 0.00144 0.00074 -0.00039 0.00036 26 7D+2 -0.00012 0.00045 0.00001 -0.00133 0.00052 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S -0.00001 -0.00000 -0.00000 0.00045 0.00044 29 2S 0.00003 0.00001 0.00002 0.00031 0.00032 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY -0.00001 -0.00009 0.00005 -0.00003 0.00001 32 2PZ 0.00008 0.00004 0.00007 0.00035 0.00032 33 3S 0.00002 0.00011 -0.00012 0.00012 0.00058 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY -0.00005 0.00025 -0.00005 0.00060 0.00015 36 3PZ -0.00042 -0.00022 -0.00037 -0.00055 -0.00078 37 4S -0.00258 -0.00898 0.00047 0.01526 0.00066 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00096 0.00322 -0.00147 -0.00239 0.00025 40 4PZ -0.00153 -0.00266 0.00061 0.00160 -0.00068 41 5S 0.00328 0.01863 0.00211 0.01916 0.01757 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY -0.00019 -0.00665 0.00110 -0.00447 -0.00001 44 5PZ 0.00103 -0.00053 0.00046 0.00207 0.00425 45 6D 0 0.00000 0.00002 -0.00004 0.00017 -0.00002 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 -0.00003 -0.00004 0.00008 -0.00003 0.00003 48 6D+2 0.00000 0.00002 0.00006 -0.00005 -0.00003 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00046 -0.00010 0.00022 -0.00185 -0.00079 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00048 0.00144 -0.00074 -0.00039 -0.00036 53 7D+2 -0.00012 -0.00045 0.00001 0.00133 0.00052 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 C 1S 0.00003 -0.00001 -0.00000 0.39816 0.39814 56 2S -0.00012 0.00007 0.00001 0.32729 0.32743 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.00001 -0.00030 0.00022 -0.00037 -0.00042 59 2PZ -0.00001 -0.00010 0.00005 0.00033 0.00030 60 3S 0.00000 -0.00168 0.00052 0.01703 0.01515 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY -0.00083 0.00069 -0.00009 0.00257 0.00323 63 3PZ 0.00093 0.00009 0.00019 0.00162 0.00193 64 4S 0.01406 -0.00661 0.00856 0.00233 0.00402 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY -0.00569 -0.01161 0.00411 0.01389 0.00445 67 4PZ 0.00260 -0.00784 0.00301 0.01083 0.00288 68 5S -0.00291 -0.00500 -0.00260 -0.01078 -0.01752 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00055 0.00329 -0.00117 0.00549 0.00371 71 5PZ 0.00089 -0.00159 0.00084 0.00211 0.00624 72 6D 0 -0.00001 0.00003 0.00004 -0.00001 -0.00008 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 -0.00009 0.00007 -0.00009 0.00052 0.00049 75 6D+2 0.00003 -0.00011 0.00019 -0.00107 -0.00088 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00003 -0.00068 0.00038 -0.00113 -0.00082 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00014 0.00133 -0.00096 0.00066 0.00112 80 7D+2 -0.00164 -0.00029 -0.00039 -0.00159 -0.00249 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 O 1S 0.55131 0.00000 0.00006 0.00000 -0.00004 83 2S 0.46964 0.00000 0.00005 0.00000 -0.00017 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 -0.00007 0.00000 0.00022 0.00000 86 2PZ -0.00126 0.00000 -0.00004 0.00000 -0.00020 87 3S 0.01521 0.00000 0.00018 0.00000 0.00178 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00019 0.00000 0.00015 0.00000 90 3PZ 0.00002 0.00000 0.00021 0.00000 0.00016 91 4S -0.02076 0.00000 -0.00300 0.00000 -0.00660 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PY 0.00000 0.00301 0.00000 -0.00454 0.00000 94 4PZ 0.00594 0.00000 0.00008 0.00000 0.00301 95 5S -0.00694 0.00000 -0.00219 0.00000 0.00732 96 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 97 5PY 0.00000 0.00295 0.00000 0.00058 0.00000 98 5PZ 0.00217 0.00000 0.00030 0.00000 -0.00454 99 6D 0 0.00008 0.00000 -0.00007 0.00000 0.00008 100 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 6D-1 0.00000 0.00002 0.00000 -0.00039 0.00000 102 6D+2 -0.00032 0.00000 -0.00006 0.00000 -0.00025 103 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D 0 -0.00040 0.00000 0.00039 0.00000 -0.00042 105 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 7D-1 0.00000 -0.00019 0.00000 0.00186 0.00000 107 7D+2 0.00112 0.00000 0.00047 0.00000 0.00122 108 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 5 C 1S 0.00003 0.00001 -0.00000 -0.39816 0.39814 110 2S -0.00012 -0.00007 0.00001 -0.32729 0.32743 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00001 -0.00030 -0.00022 -0.00037 0.00042 113 2PZ -0.00001 0.00010 0.00005 -0.00033 0.00030 114 3S 0.00000 0.00168 0.00052 -0.01703 0.01515 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00083 0.00069 0.00009 0.00257 -0.00323 117 3PZ 0.00093 -0.00009 0.00019 -0.00162 0.00193 118 4S 0.01406 0.00661 0.00856 -0.00233 0.00402 119 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4PY 0.00569 -0.01161 -0.00411 0.01389 -0.00445 121 4PZ 0.00260 0.00784 0.00301 -0.01083 0.00288 122 5S -0.00291 0.00500 -0.00260 0.01078 -0.01752 123 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 5PY -0.00055 0.00329 0.00117 0.00549 -0.00371 125 5PZ 0.00089 0.00159 0.00084 -0.00211 0.00624 126 6D 0 -0.00001 -0.00003 0.00004 0.00001 -0.00008 127 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 128 6D-1 0.00009 0.00007 0.00009 0.00052 -0.00049 129 6D+2 0.00003 0.00011 0.00019 0.00107 -0.00088 130 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 131 7D 0 0.00003 0.00068 0.00038 0.00113 -0.00082 132 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 133 7D-1 -0.00014 0.00133 0.00096 0.00066 -0.00112 134 7D+2 -0.00164 0.00029 -0.00039 0.00159 -0.00249 135 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 136 6 O 1S -0.00004 0.38982 0.38982 0.00009 -0.00008 137 2S -0.00003 0.33207 0.33212 0.00015 -0.00009 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00003 0.00080 0.00082 -0.00044 0.00049 140 2PZ -0.00003 -0.00036 -0.00037 0.00023 -0.00022 141 3S -0.00001 0.01080 0.01024 -0.00184 0.00112 142 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PY -0.00013 0.00051 0.00033 0.00119 -0.00147 144 3PZ 0.00016 -0.00019 -0.00009 -0.00066 0.00067 145 4S -0.00224 -0.01313 -0.01043 0.01645 -0.01264 146 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4PY -0.00155 -0.00344 -0.00281 0.00768 -0.00639 148 4PZ -0.00027 0.00144 0.00131 -0.00316 0.00315 149 5S 0.00014 -0.00474 -0.00053 0.00826 -0.00106 150 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 5PY 0.00001 -0.00188 -0.00088 0.00023 0.00161 152 5PZ -0.00048 0.00059 -0.00001 0.00046 -0.00138 153 6D 0 -0.00003 -0.00006 -0.00005 0.00006 -0.00004 154 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 155 6D-1 0.00002 -0.00015 -0.00015 0.00013 -0.00013 156 6D+2 -0.00003 -0.00016 -0.00018 0.00012 -0.00014 157 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 158 7D 0 0.00013 0.00005 0.00002 -0.00058 0.00048 159 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 160 7D-1 -0.00012 0.00023 0.00027 -0.00155 0.00152 161 7D+2 0.00022 0.00028 0.00038 -0.00158 0.00167 162 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 163 7 O 1S -0.00004 -0.38982 0.38982 -0.00009 -0.00008 164 2S -0.00003 -0.33207 0.33212 -0.00015 -0.00009 165 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 166 2PY -0.00003 0.00080 -0.00082 -0.00044 -0.00049 167 2PZ -0.00003 0.00036 -0.00037 -0.00023 -0.00022 168 3S -0.00001 -0.01080 0.01024 0.00184 0.00112 169 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 170 3PY 0.00013 0.00051 -0.00033 0.00119 0.00147 171 3PZ 0.00016 0.00019 -0.00009 0.00066 0.00067 172 4S -0.00224 0.01313 -0.01043 -0.01645 -0.01264 173 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 4PY 0.00155 -0.00344 0.00281 0.00768 0.00639 175 4PZ -0.00027 -0.00144 0.00131 0.00316 0.00315 176 5S 0.00014 0.00474 -0.00053 -0.00826 -0.00106 177 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 5PY -0.00001 -0.00188 0.00088 0.00023 -0.00161 179 5PZ -0.00048 -0.00059 -0.00001 -0.00046 -0.00138 180 6D 0 -0.00003 0.00006 -0.00005 -0.00006 -0.00004 181 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 182 6D-1 -0.00002 -0.00015 0.00015 0.00013 0.00013 183 6D+2 -0.00003 0.00016 -0.00018 -0.00012 -0.00014 184 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 185 7D 0 0.00013 -0.00005 0.00002 0.00058 0.00048 186 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 187 7D-1 0.00012 0.00023 -0.00027 -0.00155 -0.00152 188 7D+2 0.00022 -0.00028 0.00038 0.00158 0.00167 189 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 190 8 H 1S -0.00005 -0.00004 0.00003 -0.00005 -0.00007 191 2S 0.00038 0.00077 -0.00015 -0.00250 -0.00067 192 3S -0.00027 -0.00122 0.00031 0.00027 -0.00096 193 4PX -0.00004 -0.00011 0.00010 0.00019 0.00014 194 4PY -0.00009 -0.00009 0.00007 0.00036 0.00014 195 4PZ 0.00002 0.00000 0.00002 -0.00035 -0.00008 196 9 H 1S -0.00005 -0.00004 0.00003 -0.00005 -0.00007 197 2S 0.00038 0.00077 -0.00015 -0.00250 -0.00067 198 3S -0.00027 -0.00122 0.00031 0.00027 -0.00096 199 4PX 0.00004 0.00011 -0.00010 -0.00019 -0.00014 200 4PY -0.00009 -0.00009 0.00007 0.00036 0.00014 201 4PZ 0.00002 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orbital populations: 1 1 1 C 1S 1.10317 2 2S 0.88528 3 2PX 0.23043 4 2PY 0.21445 5 2PZ 0.21317 6 3S 0.74981 7 3PX 0.50714 8 3PY 0.50535 9 3PZ 0.49217 10 4S 0.40647 11 4PX 0.29517 12 4PY 0.24582 13 4PZ 0.24828 14 5S 0.08816 15 5PX 0.00915 16 5PY -0.07113 17 5PZ -0.02329 18 6D 0 0.00382 19 6D+1 0.00194 20 6D-1 0.00207 21 6D+2 0.00305 22 6D-2 0.00260 23 7D 0 0.01253 24 7D+1 0.00602 25 7D-1 0.02151 26 7D+2 0.00959 27 7D-2 0.01385 28 2 C 1S 1.10317 29 2S 0.88528 30 2PX 0.23043 31 2PY 0.21445 32 2PZ 0.21317 33 3S 0.74981 34 3PX 0.50714 35 3PY 0.50535 36 3PZ 0.49217 37 4S 0.40647 38 4PX 0.29517 39 4PY 0.24582 40 4PZ 0.24828 41 5S 0.08816 42 5PX 0.00915 43 5PY -0.07113 44 5PZ -0.02329 45 6D 0 0.00382 46 6D+1 0.00194 47 6D-1 0.00207 48 6D+2 0.00305 49 6D-2 0.00260 50 7D 0 0.01253 51 7D+1 0.00602 52 7D-1 0.02151 53 7D+2 0.00959 54 7D-2 0.01385 55 3 C 1S 1.10374 56 2S 0.88457 57 2PX 0.15579 58 2PY 0.23361 59 2PZ 0.22709 60 3S 0.79391 61 3PX 0.36921 62 3PY 0.44959 63 3PZ 0.50219 64 4S 0.16627 65 4PX 0.21218 66 4PY -0.06896 67 4PZ 0.03771 68 5S 0.01424 69 5PX 0.02679 70 5PY 0.05694 71 5PZ 0.00923 72 6D 0 0.00908 73 6D+1 0.00252 74 6D-1 0.01751 75 6D+2 0.00927 76 6D-2 0.00803 77 7D 0 0.07109 78 7D+1 0.02196 79 7D-1 0.09386 80 7D+2 0.03179 81 7D-2 0.05195 82 4 O 1S 1.08397 83 2S 0.90890 84 2PX 0.34594 85 2PY 0.27686 86 2PZ 0.34458 87 3S 1.01158 88 3PX 0.71660 89 3PY 0.61930 90 3PZ 0.72096 91 4S 0.89518 92 4PX 0.58062 93 4PY 0.35429 94 4PZ 0.46526 95 5S 0.06092 96 5PX -0.00575 97 5PY 0.01756 98 5PZ -0.02008 99 6D 0 0.00031 100 6D+1 0.00027 101 6D-1 0.00136 102 6D+2 0.00038 103 6D-2 0.00014 104 7D 0 0.00483 105 7D+1 0.00655 106 7D-1 0.01636 107 7D+2 0.00381 108 7D-2 0.00449 109 5 C 1S 1.10374 110 2S 0.88457 111 2PX 0.15579 112 2PY 0.23361 113 2PZ 0.22709 114 3S 0.79391 115 3PX 0.36921 116 3PY 0.44959 117 3PZ 0.50219 118 4S 0.16627 119 4PX 0.21218 120 4PY -0.06896 121 4PZ 0.03771 122 5S 0.01424 123 5PX 0.02679 124 5PY 0.05694 125 5PZ 0.00923 126 6D 0 0.00908 127 6D+1 0.00252 128 6D-1 0.01751 129 6D+2 0.00927 130 6D-2 0.00803 131 7D 0 0.07109 132 7D+1 0.02196 133 7D-1 0.09386 134 7D+2 0.03179 135 7D-2 0.05195 136 6 O 1S 1.08394 137 2S 0.90895 138 2PX 0.27854 139 2PY 0.32264 140 2PZ 0.37027 141 3S 1.01728 142 3PX 0.59263 143 3PY 0.66797 144 3PZ 0.74971 145 4S 0.90193 146 4PX 0.47817 147 4PY 0.36875 148 4PZ 0.53559 149 5S 0.06311 150 5PX 0.00593 151 5PY 0.00544 152 5PZ 0.03388 153 6D 0 0.00045 154 6D+1 0.00015 155 6D-1 0.00125 156 6D+2 0.00128 157 6D-2 0.00071 158 7D 0 0.00434 159 7D+1 0.00249 160 7D-1 0.00669 161 7D+2 0.00445 162 7D-2 0.01175 163 7 O 1S 1.08394 164 2S 0.90895 165 2PX 0.27854 166 2PY 0.32264 167 2PZ 0.37027 168 3S 1.01728 169 3PX 0.59263 170 3PY 0.66797 171 3PZ 0.74971 172 4S 0.90193 173 4PX 0.47817 174 4PY 0.36875 175 4PZ 0.53559 176 5S 0.06311 177 5PX 0.00593 178 5PY 0.00544 179 5PZ 0.03388 180 6D 0 0.00045 181 6D+1 0.00015 182 6D-1 0.00125 183 6D+2 0.00128 184 6D-2 0.00071 185 7D 0 0.00434 186 7D+1 0.00249 187 7D-1 0.00669 188 7D+2 0.00445 189 7D-2 0.01175 190 8 H 1S 0.27617 191 2S 0.50288 192 3S 0.04825 193 4PX 0.01193 194 4PY 0.00679 195 4PZ 0.00718 196 9 H 1S 0.27617 197 2S 0.50288 198 3S 0.04825 199 4PX 0.01193 200 4PY 0.00679 201 4PZ 0.00718 202 10 H 1S 0.27617 203 2S 0.50288 204 3S 0.04825 205 4PX 0.01193 206 4PY 0.00679 207 4PZ 0.00718 208 11 H 1S 0.27617 209 2S 0.50288 210 3S 0.04825 211 4PX 0.01193 212 4PY 0.00679 213 4PZ 0.00718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.375618 -0.121304 0.148148 -0.035166 0.046416 0.012885 2 C -0.121304 5.375618 0.046416 -0.035166 0.148148 -0.019334 3 C 0.148148 0.046416 5.063222 0.154751 -0.168423 -0.000012 4 O -0.035166 -0.035166 0.154751 8.137281 0.154751 0.016033 5 C 0.046416 0.148148 -0.168423 0.154751 5.063222 0.313622 6 O 0.012885 -0.019334 -0.000012 0.016033 0.313622 8.095136 7 O -0.019334 0.012885 0.313622 0.016033 -0.000012 0.001073 8 H -0.052926 0.437588 -0.047163 0.001667 0.013871 -0.000044 9 H -0.052926 0.437588 -0.047163 0.001667 0.013871 -0.000044 10 H 0.437588 -0.052926 0.013871 0.001667 -0.047163 -0.000517 11 H 0.437588 -0.052926 0.013871 0.001667 -0.047163 -0.000517 7 8 9 10 11 1 C -0.019334 -0.052926 -0.052926 0.437588 0.437588 2 C 0.012885 0.437588 0.437588 -0.052926 -0.052926 3 C 0.313622 -0.047163 -0.047163 0.013871 0.013871 4 O 0.016033 0.001667 0.001667 0.001667 0.001667 5 C -0.000012 0.013871 0.013871 -0.047163 -0.047163 6 O 0.001073 -0.000044 -0.000044 -0.000517 -0.000517 7 O 8.095136 -0.000517 -0.000517 -0.000044 -0.000044 8 H -0.000517 0.538495 -0.031780 0.004368 -0.010361 9 H -0.000517 -0.031780 0.538495 -0.010361 0.004368 10 H -0.000044 0.004368 -0.010361 0.538495 -0.031780 11 H -0.000044 -0.010361 0.004368 -0.031780 0.538495 Mulliken charges: 1 1 C -0.176586 2 C -0.176586 3 C 0.508860 4 O -0.415187 5 C 0.508860 6 O -0.418281 7 O -0.418281 8 H 0.146801 9 H 0.146801 10 H 0.146801 11 H 0.146801 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.117015 2 C 0.117015 3 C 0.508860 4 O -0.415187 5 C 0.508860 6 O -0.418281 7 O -0.418281 Electronic spatial extent (au): = 662.1330 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -4.6174 Tot= 4.6174 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7778 YY= -52.0892 ZZ= -39.6593 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0643 YY= -9.2471 ZZ= 3.1828 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -2.0508 XYY= -0.0000 XXY= -0.0000 XXZ= -0.2669 XZZ= -0.0000 YZZ= 0.0000 YYZ= -12.1644 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.3291 YYYY= -608.0930 ZZZZ= -253.0761 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -88.7429 XXZZ= -44.8645 YYZZ= -131.6917 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.941142509436D+02 E-N=-1.480429506489D+03 KE= 3.793011607657D+02 Symmetry A1 KE= 2.146231292606D+02 Symmetry A2 KE= 6.001821622754D+00 Symmetry B1 KE= 1.029141934375D+01 Symmetry B2 KE= 1.483847905385D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.211739 29.126997 2 (B2)--O -19.148290 29.125058 3 (A1)--O -19.148278 29.127154 4 (B2)--O -10.336939 15.956571 5 (A1)--O -10.336920 15.958169 6 (A1)--O -10.226832 15.952308 7 (B2)--O -10.226591 15.955654 8 (A1)--O -1.159952 2.493536 9 (B2)--O -1.097522 2.732856 10 (A1)--O -1.057702 2.890143 11 (A1)--O -0.846806 1.519185 12 (B2)--O -0.732236 1.852360 13 (B2)--O -0.667384 1.912243 14 (A1)--O -0.594550 1.649320 15 (B1)--O -0.544516 1.165726 16 (A1)--O -0.509585 2.313379 17 (B2)--O -0.496931 2.124257 18 (B1)--O -0.465010 1.540732 19 (A2)--O -0.458366 1.416381 20 (A1)--O -0.453702 1.804939 21 (B2)--O -0.453546 2.020876 22 (A1)--O -0.413115 2.172943 23 (A2)--O -0.385437 1.584530 24 (B1)--O -0.352402 2.439252 25 (A1)--O -0.329535 2.303490 26 (B2)--O -0.301820 2.512519 27 (A2)--V -0.045490 2.039700 28 (B1)--V -0.028395 1.832220 29 (A1)--V -0.017667 0.442209 30 (B2)--V 0.016498 0.384837 31 (A1)--V 0.022320 0.286011 32 (B1)--V 0.023605 0.449390 33 (A1)--V 0.054881 0.425054 34 (A1)--V 0.059274 0.312778 35 (B2)--V 0.059779 0.263734 36 (A2)--V 0.068419 0.340215 37 (B1)--V 0.070302 0.292457 38 (B2)--V 0.104307 0.672479 39 (A1)--V 0.106176 0.446525 40 (B2)--V 0.112599 0.350189 41 (A1)--V 0.115075 0.453846 42 (A2)--V 0.117740 0.262197 43 (B2)--V 0.125749 0.850955 44 (B1)--V 0.149692 0.979930 45 (B2)--V 0.167545 0.420135 46 (A1)--V 0.170139 1.990212 47 (B2)--V 0.189025 0.836037 48 (A1)--V 0.191328 1.304199 49 (B1)--V 0.229902 0.578491 50 (A2)--V 0.236458 0.944053 51 (B2)--V 0.237550 1.872836 52 (A1)--V 0.237614 1.466180 53 (A1)--V 0.247872 0.550781 54 (B1)--V 0.262740 0.658824 55 (B2)--V 0.276685 1.039232 56 (A1)--V 0.279229 1.014815 57 (B2)--V 0.290316 0.873937 58 (A1)--V 0.293819 0.881368 59 (A1)--V 0.301315 0.820988 60 (A2)--V 0.309800 0.658471 61 (B2)--V 0.316797 1.247677 62 (A1)--V 0.327745 0.890998 63 (B2)--V 0.337514 0.763822 64 (B1)--V 0.377945 0.956168 65 (A1)--V 0.384690 1.326903 66 (B2)--V 0.391220 2.350089 67 (B2)--V 0.418797 1.508002 68 (B2)--V 0.429347 1.054179 69 (A1)--V 0.448748 1.510395 70 (A1)--V 0.483314 1.812680 71 (B1)--V 0.489295 1.490125 72 (A2)--V 0.491169 1.201061 73 (B1)--V 0.546935 1.445357 74 (B2)--V 0.556969 2.504122 75 (A2)--V 0.567313 1.305432 76 (B2)--V 0.579668 1.564694 77 (A1)--V 0.612566 1.579014 78 (A2)--V 0.626818 1.800824 79 (A1)--V 0.639923 1.743343 80 (B1)--V 0.682317 1.352830 81 (A1)--V 0.683610 1.812324 82 (B2)--V 0.695217 1.795630 83 (B1)--V 0.697120 1.521988 84 (B2)--V 0.704718 1.622024 85 (B2)--V 0.752097 2.721060 86 (A1)--V 0.755388 1.736059 87 (B2)--V 0.791251 1.693976 88 (A1)--V 0.821365 1.870806 89 (A2)--V 0.839107 1.511730 90 (B1)--V 0.951688 1.620090 91 (A1)--V 0.955761 2.560179 92 (A2)--V 0.991384 1.759482 93 (A1)--V 0.999648 1.963922 94 (B1)--V 1.058396 2.333276 95 (B2)--V 1.058400 2.306979 96 (A2)--V 1.064335 1.775204 97 (A1)--V 1.081600 1.973865 98 (B2)--V 1.088857 1.878425 99 (B1)--V 1.088860 2.233649 100 (A1)--V 1.106644 2.441532 101 (B2)--V 1.109710 2.316386 102 (B1)--V 1.127110 2.600042 103 (A1)--V 1.142236 2.352061 104 (B2)--V 1.154221 2.227358 105 (A1)--V 1.155910 2.351793 106 (A2)--V 1.162198 2.656354 107 (A1)--V 1.190627 2.550614 108 (B2)--V 1.233717 2.233224 109 (A2)--V 1.270112 1.993535 110 (B2)--V 1.304479 2.541412 111 (A1)--V 1.363314 3.004210 112 (B2)--V 1.376938 2.397652 113 (B2)--V 1.410109 2.555968 114 (A1)--V 1.442353 3.225450 115 (B2)--V 1.507163 3.084008 116 (A2)--V 1.534354 2.408915 117 (B1)--V 1.568533 2.343213 118 (A1)--V 1.605794 3.591488 119 (B1)--V 1.647179 2.526505 120 (B2)--V 1.660448 3.370056 121 (A1)--V 1.669459 3.907245 122 (A1)--V 1.744019 3.072051 123 (A2)--V 1.773681 2.816215 124 (B1)--V 1.792122 2.974308 125 (B1)--V 1.823455 2.696811 126 (A1)--V 1.832792 2.756713 127 (B2)--V 1.850513 2.922833 128 (B2)--V 1.902954 2.686385 129 (A2)--V 1.910882 2.946441 130 (B1)--V 2.066594 3.396355 131 (B2)--V 2.086213 4.723136 132 (A2)--V 2.111352 3.693190 133 (A1)--V 2.116008 3.527714 134 (A1)--V 2.195884 3.159295 135 (B1)--V 2.240849 3.616439 136 (A1)--V 2.256764 4.616424 137 (B2)--V 2.293924 4.046734 138 (A1)--V 2.304378 4.228785 139 (B2)--V 2.358940 4.008506 140 (A2)--V 2.383875 3.523749 141 (B2)--V 2.424453 3.530936 142 (A2)--V 2.511359 3.722207 143 (A1)--V 2.553152 4.119394 144 (B2)--V 2.561993 4.250522 145 (B2)--V 2.637250 4.015546 146 (B1)--V 2.642151 4.392871 147 (A1)--V 2.658717 5.093893 148 (B1)--V 2.726911 5.744411 149 (A2)--V 2.776952 4.253024 150 (A1)--V 2.789112 4.465536 151 (B2)--V 2.831693 4.772348 152 (A1)--V 2.888089 5.381364 153 (A2)--V 2.918924 5.981514 154 (B2)--V 3.080787 6.043108 155 (B1)--V 3.131879 5.876779 156 (A1)--V 3.194356 6.660219 157 (B1)--V 3.276484 5.035668 158 (A1)--V 3.283059 5.376740 159 (A2)--V 3.290289 5.829761 160 (B1)--V 3.334577 5.288506 161 (A1)--V 3.340234 5.659692 162 (A2)--V 3.354057 5.209810 163 (B2)--V 3.377496 6.492589 164 (B2)--V 3.419702 5.637153 165 (A2)--V 3.459051 5.268311 166 (A1)--V 3.499658 5.959746 167 (B1)--V 3.521159 5.404268 168 (A1)--V 3.528607 6.076005 169 (B2)--V 3.542958 6.039017 170 (B2)--V 3.577282 5.884176 171 (A1)--V 3.628229 5.674967 172 (A2)--V 3.642869 5.330641 173 (B2)--V 3.689327 6.742946 174 (B2)--V 3.727166 5.679463 175 (A1)--V 3.806476 6.719906 176 (A1)--V 3.867627 6.777508 177 (B1)--V 4.116082 6.111137 178 (B2)--V 4.121604 6.281241 179 (A1)--V 4.218189 6.925922 180 (A2)--V 4.300803 6.496505 181 (B2)--V 4.402915 7.683721 182 (B2)--V 4.554180 7.494880 183 (B1)--V 4.948375 11.785726 184 (B1)--V 5.014660 11.786654 185 (A2)--V 5.058767 11.823642 186 (A1)--V 5.146595 11.797787 187 (B2)--V 5.185984 11.881502 188 (A1)--V 5.386617 11.963087 189 (B2)--V 5.689051 12.112292 190 (A1)--V 6.012781 12.394943 191 (B2)--V 6.172252 12.470984 192 (A2)--V 6.734263 10.185766 193 (B1)--V 6.770666 10.210120 194 (A1)--V 6.814258 10.251884 195 (B2)--V 6.842983 10.334063 196 (B1)--V 6.856452 10.329589 197 (A2)--V 7.001731 10.458028 198 (A1)--V 7.024428 10.542995 199 (B1)--V 7.055095 10.497173 200 (A2)--V 7.084512 10.518411 201 (A1)--V 7.100580 10.579841 202 (B2)--V 7.194453 10.671472 203 (A1)--V 7.197264 10.680782 204 (B2)--V 7.220789 10.664661 205 (B2)--V 7.463667 11.021679 206 (A1)--V 7.497666 10.966212 207 (B2)--V 23.884657 60.307233 208 (A1)--V 23.949530 60.399540 209 (A1)--V 24.077877 60.479044 210 (B2)--V 24.151737 60.526381 211 (A1)--V 49.943663 123.699126 212 (A1)--V 49.973053 123.680822 213 (B2)--V 50.055393 123.666741 Total kinetic energy from orbitals= 3.793011607657D+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: C4H4O3 succinic anhydride C2v Storage needed: 137079 in NPA, 182263 in NBO ( 104856885 available) GSVD: LWork= 18465 too small for GESVD, short by 34317 words or 34317 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99922 -10.08832 2 C 1 S Val( 2S) 1.06215 -0.29495 3 C 1 S Ryd( 4S) 0.00108 1.07348 4 C 1 S Ryd( 3S) 0.00023 0.99148 5 C 1 S Ryd( 5S) 0.00000 23.09842 6 C 1 px Val( 2p) 1.23662 -0.14985 7 C 1 px Ryd( 4p) 0.00198 0.68822 8 C 1 px Ryd( 3p) 0.00015 0.21890 9 C 1 px Ryd( 5p) 0.00003 3.04426 10 C 1 py Val( 2p) 1.06905 -0.14125 11 C 1 py Ryd( 4p) 0.00266 0.64043 12 C 1 py Ryd( 3p) 0.00038 0.43048 13 C 1 py Ryd( 5p) 0.00016 3.02654 14 C 1 pz Val( 2p) 1.11732 -0.15651 15 C 1 pz Ryd( 4p) 0.00161 0.61981 16 C 1 pz Ryd( 3p) 0.00027 0.32249 17 C 1 pz Ryd( 5p) 0.00010 2.94796 18 C 1 dxy Ryd( 3d) 0.00093 1.29144 19 C 1 dxy Ryd( 4d) 0.00024 3.16996 20 C 1 dxz Ryd( 3d) 0.00040 1.31164 21 C 1 dxz Ryd( 4d) 0.00022 3.19763 22 C 1 dyz Ryd( 3d) 0.00058 1.44209 23 C 1 dyz Ryd( 4d) 0.00024 3.31200 24 C 1 dx2y2 Ryd( 3d) 0.00187 1.52031 25 C 1 dx2y2 Ryd( 4d) 0.00010 3.37438 26 C 1 dz2 Ryd( 3d) 0.00218 1.65463 27 C 1 dz2 Ryd( 4d) 0.00013 3.43246 28 C 2 S Cor( 1S) 1.99922 -10.08832 29 C 2 S Val( 2S) 1.06215 -0.29495 30 C 2 S Ryd( 4S) 0.00108 1.07348 31 C 2 S Ryd( 3S) 0.00023 0.99148 32 C 2 S Ryd( 5S) 0.00000 23.09842 33 C 2 px Val( 2p) 1.23662 -0.14985 34 C 2 px Ryd( 4p) 0.00198 0.68822 35 C 2 px Ryd( 3p) 0.00015 0.21890 36 C 2 px Ryd( 5p) 0.00003 3.04426 37 C 2 py Val( 2p) 1.06905 -0.14125 38 C 2 py Ryd( 4p) 0.00266 0.64043 39 C 2 py Ryd( 3p) 0.00038 0.43048 40 C 2 py Ryd( 5p) 0.00016 3.02654 41 C 2 pz Val( 2p) 1.11732 -0.15651 42 C 2 pz Ryd( 4p) 0.00161 0.61981 43 C 2 pz Ryd( 3p) 0.00027 0.32249 44 C 2 pz Ryd( 5p) 0.00010 2.94796 45 C 2 dxy Ryd( 3d) 0.00093 1.29144 46 C 2 dxy Ryd( 4d) 0.00024 3.16996 47 C 2 dxz Ryd( 3d) 0.00040 1.31164 48 C 2 dxz Ryd( 4d) 0.00022 3.19763 49 C 2 dyz Ryd( 3d) 0.00058 1.44209 50 C 2 dyz Ryd( 4d) 0.00024 3.31200 51 C 2 dx2y2 Ryd( 3d) 0.00187 1.52031 52 C 2 dx2y2 Ryd( 4d) 0.00010 3.37438 53 C 2 dz2 Ryd( 3d) 0.00218 1.65463 54 C 2 dz2 Ryd( 4d) 0.00013 3.43246 55 C 3 S Cor( 1S) 1.99939 -10.22364 56 C 3 S Val( 2S) 0.78409 -0.18250 57 C 3 S Ryd( 3S) 0.00579 0.78155 58 C 3 S Ryd( 4S) 0.00012 1.00252 59 C 3 S Ryd( 5S) 0.00006 22.33336 60 C 3 px Val( 2p) 0.75151 -0.16381 61 C 3 px Ryd( 4p) 0.00128 0.78176 62 C 3 px Ryd( 3p) 0.00031 0.34487 63 C 3 px Ryd( 5p) 0.00018 2.40322 64 C 3 py Val( 2p) 0.72131 -0.03771 65 C 3 py Ryd( 4p) 0.01409 1.18698 66 C 3 py Ryd( 3p) 0.00046 0.52855 67 C 3 py Ryd( 5p) 0.00010 2.58933 68 C 3 pz Val( 2p) 0.87942 -0.08510 69 C 3 pz Ryd( 4p) 0.00894 1.27056 70 C 3 pz Ryd( 3p) 0.00050 0.52360 71 C 3 pz Ryd( 5p) 0.00022 2.22049 72 C 3 dxy Ryd( 4d) 0.00174 2.74316 73 C 3 dxy Ryd( 3d) 0.00016 2.60037 74 C 3 dxz Ryd( 3d) 0.00069 2.47138 75 C 3 dxz Ryd( 4d) 0.00004 2.54030 76 C 3 dyz Ryd( 4d) 0.00209 3.27629 77 C 3 dyz Ryd( 3d) 0.00007 3.09982 78 C 3 dx2y2 Ryd( 4d) 0.00115 3.00930 79 C 3 dx2y2 Ryd( 3d) 0.00019 2.98678 80 C 3 dz2 Ryd( 3d) 0.00123 2.93494 81 C 3 dz2 Ryd( 4d) 0.00007 3.13695 82 O 4 S Cor( 1S) 1.99970 -19.00474 83 O 4 S Val( 2S) 1.65656 -0.94520 84 O 4 S Ryd( 3S) 0.00288 0.57766 85 O 4 S Ryd( 4S) 0.00022 1.76970 86 O 4 S Ryd( 5S) 0.00000 49.49528 87 O 4 px Val( 2p) 1.72015 -0.36397 88 O 4 px Ryd( 3p) 0.00061 0.40195 89 O 4 px Ryd( 4p) 0.00060 0.87346 90 O 4 px Ryd( 5p) 0.00001 4.87808 91 O 4 py Val( 2p) 1.40119 -0.35757 92 O 4 py Ryd( 3p) 0.00241 0.85057 93 O 4 py Ryd( 4p) 0.00022 1.13499 94 O 4 py Ryd( 5p) 0.00009 5.25887 95 O 4 pz Val( 2p) 1.74333 -0.38520 96 O 4 pz Ryd( 3p) 0.00331 0.42180 97 O 4 pz Ryd( 4p) 0.00042 1.05295 98 O 4 pz Ryd( 5p) 0.00014 5.10445 99 O 4 dxy Ryd( 3d) 0.00014 1.53261 100 O 4 dxy Ryd( 4d) 0.00003 6.77006 101 O 4 dxz Ryd( 3d) 0.00592 1.46420 102 O 4 dxz Ryd( 4d) 0.00003 6.73303 103 O 4 dyz Ryd( 3d) 0.00714 2.21496 104 O 4 dyz Ryd( 4d) 0.00008 7.06935 105 O 4 dx2y2 Ryd( 3d) 0.00148 1.80296 106 O 4 dx2y2 Ryd( 4d) 0.00003 6.88486 107 O 4 dz2 Ryd( 3d) 0.00494 1.69481 108 O 4 dz2 Ryd( 4d) 0.00004 6.87064 109 C 5 S Cor( 1S) 1.99939 -10.22364 110 C 5 S Val( 2S) 0.78409 -0.18250 111 C 5 S Ryd( 3S) 0.00579 0.78155 112 C 5 S Ryd( 4S) 0.00012 1.00252 113 C 5 S Ryd( 5S) 0.00006 22.33336 114 C 5 px Val( 2p) 0.75151 -0.16381 115 C 5 px Ryd( 4p) 0.00128 0.78176 116 C 5 px Ryd( 3p) 0.00031 0.34487 117 C 5 px Ryd( 5p) 0.00018 2.40322 118 C 5 py Val( 2p) 0.72131 -0.03771 119 C 5 py Ryd( 4p) 0.01409 1.18698 120 C 5 py Ryd( 3p) 0.00046 0.52855 121 C 5 py Ryd( 5p) 0.00010 2.58933 122 C 5 pz Val( 2p) 0.87942 -0.08510 123 C 5 pz Ryd( 4p) 0.00894 1.27056 124 C 5 pz Ryd( 3p) 0.00050 0.52360 125 C 5 pz Ryd( 5p) 0.00022 2.22049 126 C 5 dxy Ryd( 4d) 0.00174 2.74316 127 C 5 dxy Ryd( 3d) 0.00016 2.60037 128 C 5 dxz Ryd( 3d) 0.00069 2.47138 129 C 5 dxz Ryd( 4d) 0.00004 2.54030 130 C 5 dyz Ryd( 4d) 0.00209 3.27629 131 C 5 dyz Ryd( 3d) 0.00007 3.09982 132 C 5 dx2y2 Ryd( 4d) 0.00115 3.00930 133 C 5 dx2y2 Ryd( 3d) 0.00019 2.98678 134 C 5 dz2 Ryd( 3d) 0.00123 2.93494 135 C 5 dz2 Ryd( 4d) 0.00007 3.13695 136 O 6 S Cor( 1S) 1.99971 -18.86865 137 O 6 S Val( 2S) 1.69147 -0.92540 138 O 6 S Ryd( 4S) 0.00127 1.78544 139 O 6 S Ryd( 3S) 0.00009 1.26598 140 O 6 S Ryd( 5S) 0.00000 49.48552 141 O 6 px Val( 2p) 1.40764 -0.28137 142 O 6 px Ryd( 3p) 0.00063 0.62283 143 O 6 px Ryd( 4p) 0.00002 1.50578 144 O 6 px Ryd( 5p) 0.00001 4.27693 145 O 6 py Val( 2p) 1.62224 -0.33345 146 O 6 py Ryd( 3p) 0.00091 0.76911 147 O 6 py Ryd( 4p) 0.00015 2.01130 148 O 6 py Ryd( 5p) 0.00005 4.53545 149 O 6 pz Val( 2p) 1.78247 -0.29929 150 O 6 pz Ryd( 3p) 0.00360 0.69452 151 O 6 pz Ryd( 4p) 0.00004 1.74864 152 O 6 pz Ryd( 5p) 0.00002 4.46009 153 O 6 dxy Ryd( 3d) 0.00500 1.58564 154 O 6 dxy Ryd( 4d) 0.00002 6.83755 155 O 6 dxz Ryd( 3d) 0.00132 1.48675 156 O 6 dxz Ryd( 4d) 0.00002 6.73790 157 O 6 dyz Ryd( 3d) 0.00712 1.94072 158 O 6 dyz Ryd( 4d) 0.00006 6.97086 159 O 6 dx2y2 Ryd( 3d) 0.00634 1.91683 160 O 6 dx2y2 Ryd( 4d) 0.00004 6.94346 161 O 6 dz2 Ryd( 3d) 0.00404 1.64554 162 O 6 dz2 Ryd( 4d) 0.00005 6.83806 163 O 7 S Cor( 1S) 1.99971 -18.86865 164 O 7 S Val( 2S) 1.69147 -0.92540 165 O 7 S Ryd( 4S) 0.00127 1.78544 166 O 7 S Ryd( 3S) 0.00009 1.26598 167 O 7 S Ryd( 5S) 0.00000 49.48552 168 O 7 px Val( 2p) 1.40764 -0.28137 169 O 7 px Ryd( 3p) 0.00063 0.62283 170 O 7 px Ryd( 4p) 0.00002 1.50578 171 O 7 px Ryd( 5p) 0.00001 4.27693 172 O 7 py Val( 2p) 1.62224 -0.33345 173 O 7 py Ryd( 3p) 0.00091 0.76911 174 O 7 py Ryd( 4p) 0.00015 2.01130 175 O 7 py Ryd( 5p) 0.00005 4.53545 176 O 7 pz Val( 2p) 1.78247 -0.29929 177 O 7 pz Ryd( 3p) 0.00360 0.69452 178 O 7 pz Ryd( 4p) 0.00004 1.74864 179 O 7 pz Ryd( 5p) 0.00002 4.46009 180 O 7 dxy Ryd( 3d) 0.00500 1.58564 181 O 7 dxy Ryd( 4d) 0.00002 6.83755 182 O 7 dxz Ryd( 3d) 0.00132 1.48675 183 O 7 dxz Ryd( 4d) 0.00002 6.73790 184 O 7 dyz Ryd( 3d) 0.00712 1.94072 185 O 7 dyz Ryd( 4d) 0.00006 6.97086 186 O 7 dx2y2 Ryd( 3d) 0.00634 1.91683 187 O 7 dx2y2 Ryd( 4d) 0.00004 6.94346 188 O 7 dz2 Ryd( 3d) 0.00404 1.64554 189 O 7 dz2 Ryd( 4d) 0.00005 6.83806 190 H 8 S Val( 1S) 0.75577 -0.00170 191 H 8 S Ryd( 2S) 0.00089 0.70398 192 H 8 S Ryd( 3S) 0.00011 2.04955 193 H 8 px Ryd( 2p) 0.00023 2.49765 194 H 8 py Ryd( 2p) 0.00020 2.24288 195 H 8 pz Ryd( 2p) 0.00015 2.19689 196 H 9 S Val( 1S) 0.75577 -0.00170 197 H 9 S Ryd( 2S) 0.00089 0.70398 198 H 9 S Ryd( 3S) 0.00011 2.04955 199 H 9 px Ryd( 2p) 0.00023 2.49765 200 H 9 py Ryd( 2p) 0.00020 2.24288 201 H 9 pz Ryd( 2p) 0.00015 2.19689 202 H 10 S Val( 1S) 0.75577 -0.00170 203 H 10 S Ryd( 2S) 0.00089 0.70398 204 H 10 S Ryd( 3S) 0.00011 2.04955 205 H 10 px Ryd( 2p) 0.00023 2.49765 206 H 10 py Ryd( 2p) 0.00020 2.24288 207 H 10 pz Ryd( 2p) 0.00015 2.19689 208 H 11 S Val( 1S) 0.75577 -0.00170 209 H 11 S Ryd( 2S) 0.00089 0.70398 210 H 11 S Ryd( 3S) 0.00011 2.04955 211 H 11 px Ryd( 2p) 0.00023 2.49765 212 H 11 py Ryd( 2p) 0.00020 2.24288 213 H 11 pz Ryd( 2p) 0.00015 2.19689 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 5 Population inversion found on atom O 6 Population inversion found on atom O 7 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49991 1.99922 4.48514 0.01555 6.49991 C 2 -0.49991 1.99922 4.48514 0.01555 6.49991 C 3 0.82481 1.99939 3.13633 0.03947 5.17519 O 4 -0.55168 1.99970 6.52122 0.03076 8.55168 C 5 0.82481 1.99939 3.13633 0.03947 5.17519 O 6 -0.53434 1.99971 6.50383 0.03080 8.53434 O 7 -0.53434 1.99971 6.50383 0.03080 8.53434 H 8 0.24264 0.00000 0.75577 0.00158 0.75736 H 9 0.24264 0.00000 0.75577 0.00158 0.75736 H 10 0.24264 0.00000 0.75577 0.00158 0.75736 H 11 0.24264 0.00000 0.75577 0.00158 0.75736 ======================================================================= * Total * 0.00000 13.99636 37.79491 0.20874 52.00000 Natural Population -------------------------------------------------------- Core 13.99636 ( 99.9740% of 14) Valence 37.79491 ( 99.4603% of 38) Natural Minimal Basis 51.79126 ( 99.5986% of 52) Natural Rydberg Basis 0.20874 ( 0.4014% of 52) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.06)2p( 3.42)3d( 0.01)4p( 0.01) C 2 [core]2S( 1.06)2p( 3.42)3d( 0.01)4p( 0.01) C 3 [core]2S( 0.78)2p( 2.35)3S( 0.01)4p( 0.02)4d( 0.01) O 4 [core]2S( 1.66)2p( 4.86)3p( 0.01)3d( 0.02) C 5 [core]2S( 0.78)2p( 2.35)3S( 0.01)4p( 0.02)4d( 0.01) O 6 [core]2S( 1.69)2p( 4.81)3p( 0.01)3d( 0.02) O 7 [core]2S( 1.69)2p( 4.81)3p( 0.01)3d( 0.02) H 8 1S( 0.76) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) 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 50.80072 1.19928 7 14 0 5 4 4 0.13 2(2) 1.90 50.80072 1.19928 7 14 0 5 4 4 0.13 3(1) 1.80 50.64247 1.35753 7 13 0 6 1 4 0.84 4(2) 1.80 51.07631 0.92369 7 13 0 6 1 4 0.13 5(3) 1.80 50.64247 1.35753 7 13 0 6 1 4 0.84 6(4) 1.80 50.64247 1.35753 7 13 0 6 1 4 0.84 7(5) 1.80 51.07631 0.92369 7 13 0 6 1 4 0.13 8(1) 1.70 51.07631 0.92369 7 13 0 6 0 4 0.13 9(2) 1.70 51.07631 0.92369 7 13 0 6 0 4 0.13 10(1) 1.60 51.07631 0.92369 7 13 0 6 0 4 0.13 11(2) 1.60 51.07631 0.92369 7 13 0 6 0 4 0.13 12(1) 1.50 51.07631 0.92369 7 13 0 6 0 4 0.13 13(2) 1.50 51.07631 0.92369 7 13 0 6 0 4 0.13 14(1) 1.70 51.07631 0.92369 7 13 0 6 0 4 0.13 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 13.99635 ( 99.974% of 14) Valence Lewis 37.07995 ( 97.579% of 38) ================== ============================ Total Lewis 51.07631 ( 98.224% of 52) ----------------------------------------------------- Valence non-Lewis 0.81898 ( 1.575% of 52) Rydberg non-Lewis 0.10471 ( 0.201% of 52) ================== ============================ Total non-Lewis 0.92369 ( 1.776% of 52) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98139) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 28.09%)p 2.56( 71.77%)d 0.00( 0.14%) 0.0000 0.5295 -0.0232 -0.0025 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.8441 -0.0114 -0.0107 0.0003 -0.0675 0.0213 -0.0026 -0.0018 -0.0000 0.0000 0.0000 -0.0000 0.0142 -0.0062 -0.0320 0.0019 -0.0092 -0.0043 ( 50.00%) 0.7071* C 2 s( 28.09%)p 2.56( 71.77%)d 0.00( 0.14%) 0.0000 0.5295 -0.0232 -0.0025 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.8441 0.0114 0.0107 -0.0003 -0.0675 0.0213 -0.0026 -0.0018 -0.0000 -0.0000 0.0000 0.0000 -0.0142 0.0062 -0.0320 0.0019 -0.0092 -0.0043 2. (1.98382) BD ( 1) C 1 - C 5 ( 51.41%) 0.7170* C 1 s( 24.22%)p 3.12( 75.61%)d 0.01( 0.17%) 0.0002 0.4921 0.0023 -0.0045 -0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.2412 0.0217 0.0001 0.0017 0.8351 0.0009 -0.0068 -0.0027 -0.0000 0.0000 0.0000 -0.0000 -0.0098 -0.0043 -0.0039 0.0021 0.0392 -0.0001 ( 48.59%) 0.6970* C 5 s( 38.85%)p 1.57( 61.10%)d 0.00( 0.05%) 0.0001 0.6225 0.0319 0.0027 0.0017 0.0000 0.0000 0.0000 0.0000 0.1427 -0.0293 -0.0108 -0.0012 -0.7678 0.0054 0.0110 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0126 0.0015 0.0091 0.0043 0.0142 -0.0061 3. (1.96770) BD ( 1) C 1 - H 10 ( 61.91%) 0.7868* C 1 s( 23.85%)p 3.19( 76.08%)d 0.00( 0.08%) 0.0002 -0.4882 -0.0088 -0.0037 -0.0001 0.7066 0.0155 0.0033 0.0021 0.3365 -0.0045 0.0021 -0.0013 0.3846 -0.0065 0.0059 0.0012 -0.0170 -0.0037 -0.0082 -0.0075 -0.0037 -0.0046 -0.0155 -0.0021 0.0074 0.0021 ( 38.09%) 0.6172* H 10 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0007 -0.0003 -0.0139 -0.0091 -0.0061 4. (1.96770) BD ( 1) C 1 - H 11 ( 61.91%) 0.7868* C 1 s( 23.85%)p 3.19( 76.08%)d 0.00( 0.08%) -0.0002 0.4882 0.0088 0.0037 0.0001 0.7066 0.0155 0.0033 0.0021 -0.3365 0.0045 -0.0021 0.0013 -0.3846 0.0065 -0.0059 -0.0012 -0.0170 -0.0037 -0.0082 -0.0075 0.0037 0.0046 0.0155 0.0021 -0.0074 -0.0021 ( 38.09%) 0.6172* H 11 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0007 0.0003 -0.0139 0.0091 0.0061 5. (1.98382) BD ( 1) C 2 - C 3 ( 51.41%) 0.7170* C 2 s( 24.22%)p 3.12( 75.61%)d 0.01( 0.17%) 0.0002 0.4921 0.0023 -0.0045 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.2412 -0.0217 -0.0001 -0.0017 0.8351 0.0009 -0.0068 -0.0027 -0.0000 -0.0000 0.0000 0.0000 0.0098 0.0043 -0.0039 0.0021 0.0392 -0.0001 ( 48.59%) 0.6970* C 3 s( 38.85%)p 1.57( 61.10%)d 0.00( 0.05%) 0.0001 0.6225 0.0319 0.0027 0.0017 0.0000 0.0000 0.0000 0.0000 -0.1427 0.0293 0.0108 0.0012 -0.7678 0.0054 0.0110 0.0018 0.0000 0.0000 0.0000 0.0000 0.0126 -0.0015 0.0091 0.0043 0.0142 -0.0061 6. (1.96770) BD ( 1) C 2 - H 8 ( 61.91%) 0.7868* C 2 s( 23.85%)p 3.19( 76.08%)d 0.00( 0.08%) -0.0002 0.4882 0.0088 0.0037 0.0001 0.7066 0.0155 0.0033 0.0021 0.3365 -0.0045 0.0021 -0.0013 -0.3846 0.0065 -0.0059 -0.0012 0.0170 0.0037 -0.0082 -0.0075 -0.0037 -0.0046 0.0155 0.0021 -0.0074 -0.0021 ( 38.09%) 0.6172* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0007 0.0003 -0.0139 -0.0091 0.0061 7. (1.96770) BD ( 1) C 2 - H 9 ( 61.91%) 0.7868* C 2 s( 23.85%)p 3.19( 76.08%)d 0.00( 0.08%) 0.0002 -0.4882 -0.0088 -0.0037 -0.0001 0.7066 0.0155 0.0033 0.0021 -0.3365 0.0045 -0.0021 0.0013 0.3846 -0.0065 0.0059 0.0012 0.0170 0.0037 -0.0082 -0.0075 0.0037 0.0046 -0.0155 -0.0021 0.0074 0.0021 ( 38.09%) 0.6172* H 9 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0007 -0.0003 -0.0139 0.0091 -0.0061 8. (1.98964) BD ( 1) C 3 - O 4 ( 30.37%) 0.5511* C 3 s( 25.65%)p 2.89( 74.20%)d 0.01( 0.14%) -0.0000 0.5065 0.0003 -0.0003 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.6732 -0.0039 0.0082 0.0047 0.5352 0.0460 -0.0002 -0.0089 0.0000 0.0000 0.0000 0.0000 -0.0322 0.0067 -0.0171 0.0074 -0.0030 -0.0022 ( 69.63%) 0.8345* O 4 s( 29.39%)p 2.39( 70.30%)d 0.01( 0.31%) -0.0002 0.5420 -0.0107 -0.0012 -0.0001 0.0000 0.0000 0.0000 0.0000 0.7055 -0.0096 -0.0010 -0.0010 -0.4529 -0.0076 0.0067 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0468 -0.0037 -0.0216 -0.0014 0.0200 -0.0007 9. (1.99619) BD ( 1) C 3 - O 7 ( 34.63%) 0.5885* C 3 s( 35.38%)p 1.82( 64.52%)d 0.00( 0.10%) -0.0001 0.5927 -0.0495 -0.0039 -0.0024 0.0000 0.0000 0.0000 0.0000 0.7224 0.0491 -0.0107 0.0009 0.3461 0.0318 -0.0027 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0217 -0.0061 -0.0204 0.0063 -0.0083 0.0023 ( 65.37%) 0.8085* O 7 s( 42.84%)p 1.32( 56.58%)d 0.01( 0.58%) 0.0000 0.6543 -0.0180 -0.0028 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.6876 0.0139 -0.0011 0.0021 -0.3045 0.0052 -0.0005 0.0009 0.0000 0.0000 0.0000 0.0000 0.0487 0.0032 -0.0544 -0.0034 -0.0214 -0.0012 10. (1.99215) BD ( 2) C 3 - O 7 ( 31.81%) 0.5640* C 3 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0327 0.0187 0.0159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0335 -0.0024 0.0173 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 68.19%) 0.8258* O 7 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0137 0.0007 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0588 -0.0013 -0.0276 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98964) BD ( 1) O 4 - C 5 ( 69.63%) 0.8345* O 4 s( 29.39%)p 2.39( 70.30%)d 0.01( 0.31%) -0.0002 0.5420 -0.0107 -0.0012 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7055 0.0096 0.0010 0.0010 -0.4529 -0.0076 0.0067 0.0028 0.0000 0.0000 0.0000 0.0000 0.0468 0.0037 -0.0216 -0.0014 0.0200 -0.0007 ( 30.37%) 0.5511* C 5 s( 25.65%)p 2.89( 74.20%)d 0.01( 0.14%) -0.0000 0.5065 0.0003 -0.0003 -0.0014 0.0000 0.0000 0.0000 0.0000 0.6732 0.0039 -0.0082 -0.0047 0.5352 0.0460 -0.0002 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0322 -0.0067 -0.0171 0.0074 -0.0030 -0.0022 12. (1.99619) BD ( 1) C 5 - O 6 ( 34.63%) 0.5885* C 5 s( 35.38%)p 1.82( 64.52%)d 0.00( 0.10%) -0.0001 0.5927 -0.0495 -0.0039 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.7224 -0.0491 0.0107 -0.0009 0.3461 0.0318 -0.0027 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0217 0.0061 -0.0204 0.0063 -0.0083 0.0023 ( 65.37%) 0.8085* O 6 s( 42.84%)p 1.32( 56.58%)d 0.01( 0.58%) 0.0000 0.6543 -0.0180 -0.0028 -0.0001 0.0000 0.0000 0.0000 0.0000 0.6876 -0.0139 0.0011 -0.0021 -0.3045 0.0052 -0.0005 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0487 -0.0032 -0.0544 -0.0034 -0.0214 -0.0012 13. (1.99215) BD ( 2) C 5 - O 6 ( 31.81%) 0.5640* C 5 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0327 0.0187 0.0159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0335 0.0024 0.0173 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 68.19%) 0.8258* O 6 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0137 0.0007 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0588 0.0013 -0.0276 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99922) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 15. (1.99922) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 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 16. (1.99940) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 17. (1.99970) CR ( 1) O 4 s(100.00%) 1.0000 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 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 18. (1.99940) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 19. (1.99971) CR ( 1) O 6 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 -0.0004 -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 20. (1.99971) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 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 21. (1.96742) LP ( 1) O 4 s( 41.17%)p 1.42( 58.67%)d 0.00( 0.16%) -0.0001 0.6415 0.0143 -0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7659 0.0029 0.0059 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0059 0.0013 -0.0399 0.0008 22. (1.72598) LP ( 2) O 4 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 0.0025 0.0009 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0580 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.97902) LP ( 1) O 6 s( 57.11%)p 0.75( 42.77%)d 0.00( 0.12%) -0.0005 0.7556 0.0102 0.0016 0.0001 0.0000 0.0000 0.0000 0.0000 -0.5899 -0.0002 -0.0034 -0.0033 0.2823 -0.0025 -0.0005 0.0024 0.0000 0.0000 0.0000 0.0000 0.0216 0.0004 0.0259 0.0005 0.0070 -0.0002 24. (1.82637) LP ( 2) O 6 s( 0.02%)p99.99( 99.58%)d16.01( 0.40%) -0.0001 0.0146 0.0055 0.0018 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.4152 -0.0064 0.0025 -0.0006 -0.9072 -0.0153 0.0022 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0401 0.0019 0.0238 -0.0015 0.0423 -0.0025 25. (1.97902) LP ( 1) O 7 s( 57.11%)p 0.75( 42.77%)d 0.00( 0.12%) -0.0005 0.7556 0.0102 0.0016 0.0001 0.0000 0.0000 0.0000 0.0000 0.5899 0.0002 0.0034 0.0033 0.2823 -0.0025 -0.0005 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.0004 0.0259 0.0005 0.0070 -0.0002 26. (1.82637) LP ( 2) O 7 s( 0.02%)p99.99( 99.58%)d16.01( 0.40%) -0.0001 0.0146 0.0055 0.0018 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.4152 0.0064 -0.0025 0.0006 -0.9072 -0.0153 0.0022 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0401 -0.0019 0.0238 -0.0015 0.0423 -0.0025 27. (0.00245) RY*( 1) C 1 s( 0.22%)p99.99( 86.89%)d59.93( 12.90%) -0.0000 0.0101 0.0302 0.0264 0.0211 -0.0000 0.0000 0.0000 0.0000 -0.0235 -0.8575 -0.2531 0.0806 0.0156 -0.2358 0.0746 0.0335 0.0000 0.0000 0.0000 0.0000 0.0494 0.1572 -0.2558 0.1512 -0.1139 0.0242 28. (0.00187) RY*( 2) C 1 s( 0.00%)p 1.00( 84.24%)d 0.19( 15.76%) -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.8811 -0.2430 0.0817 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0700 -0.3355 0.1262 -0.1556 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 29. (0.00129) RY*( 3) C 1 s( 14.91%)p 5.13( 76.49%)d 0.58( 8.60%) -0.0000 -0.0101 0.3428 -0.1773 0.0093 0.0000 0.0000 0.0000 0.0000 -0.0065 -0.2407 0.0759 0.1410 0.0133 0.8183 -0.1063 0.0150 -0.0000 -0.0000 -0.0000 -0.0000 -0.0768 -0.1230 0.0300 0.0131 -0.1770 0.1805 30. (0.00063) RY*( 4) C 1 s( 22.52%)p 0.61( 13.78%)d 2.83( 63.71%) 0.0000 0.0005 0.3985 -0.2570 -0.0176 0.0000 0.0000 0.0000 0.0000 0.0199 -0.1368 0.2492 0.1121 -0.0038 -0.1238 0.0915 -0.1424 -0.0000 -0.0000 -0.0000 -0.0000 0.5865 0.0086 0.3237 0.0221 0.4025 -0.1606 31. (0.00024) RY*( 5) C 1 s( 0.00%)p 1.00( 5.60%)d16.85( 94.40%) 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0278 -0.2018 -0.0775 -0.0923 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7355 -0.0364 0.6111 -0.1682 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 32. (0.00024) RY*( 6) C 1 s( 36.00%)p 1.54( 55.38%)d 0.24( 8.62%) 0.0000 -0.0028 0.3863 0.4574 -0.0393 0.0000 -0.0000 -0.0000 0.0000 0.0110 -0.0949 0.1338 -0.5603 -0.0052 0.0097 -0.4524 0.0901 0.0000 -0.0000 -0.0000 0.0000 -0.0663 0.0131 -0.1146 0.0534 0.2176 -0.1352 33. (0.00022) RY*( 7) C 1 s( 0.00%)p 1.00( 3.60%)d26.80( 96.40%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0035 -0.0312 -0.1449 -0.1183 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.6304 0.1032 0.7411 0.0824 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 34. (0.00018) RY*( 8) C 1 s( 26.89%)p 1.40( 37.70%)d 1.32( 35.42%) 0.0000 0.0080 0.4785 -0.1996 -0.0041 -0.0000 0.0000 0.0000 0.0000 0.0214 0.1132 -0.2611 -0.2251 0.0006 -0.0365 0.4687 0.1543 0.0000 0.0000 0.0000 0.0000 -0.3671 0.4009 0.1159 -0.1480 -0.0219 -0.1511 35. (0.00014) RY*( 9) C 1 s( 20.34%)p 2.05( 41.77%)d 1.86( 37.89%) 0.0000 0.0059 0.4088 -0.1863 0.0390 0.0000 0.0000 0.0000 0.0000 0.0219 0.1906 0.0718 0.2694 -0.0019 -0.4047 -0.3680 -0.0627 -0.0000 -0.0000 -0.0000 -0.0000 -0.1902 0.0879 -0.0255 0.2920 -0.1745 0.4676 36. (0.00010) RY*(10) C 1 s( 9.05%)p 8.49( 76.85%)d 1.56( 14.11%) 37. (0.00009) RY*(11) C 1 s( 3.44%)p13.93( 47.90%)d14.16( 48.66%) 38. (0.00004) RY*(12) C 1 s( 0.00%)p 1.00( 17.21%)d 4.81( 82.79%) 39. (0.00004) RY*(13) C 1 s( 9.78%)p 2.98( 29.16%)d 6.24( 61.06%) 40. (0.00002) RY*(14) C 1 s( 9.83%)p 2.30( 22.65%)d 6.87( 67.51%) 41. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 98.07%)d 0.02( 1.93%) 42. (0.00000) RY*(16) C 1 s( 98.63%)p 0.01( 0.94%)d 0.00( 0.43%) 43. (0.00000) RY*(17) C 1 s( 32.01%)p 1.13( 36.01%)d 1.00( 31.98%) 44. (0.00000) RY*(18) C 1 s( 12.92%)p 2.16( 27.93%)d 4.58( 59.15%) 45. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00( 79.26%)d 0.26( 20.74%) 46. (0.00000) RY*(20) C 1 s( 2.79%)p 1.95( 5.45%)d32.84( 91.76%) 47. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00( 12.10%)d 7.26( 87.90%) 48. (0.00000) RY*(22) C 1 s( 0.68%)p60.98( 41.49%)d85.00( 57.83%) 49. (0.00245) RY*( 1) C 2 s( 0.22%)p99.99( 86.89%)d59.93( 12.90%) -0.0000 0.0101 0.0302 0.0264 0.0211 -0.0000 -0.0000 -0.0000 -0.0000 0.0235 0.8575 0.2531 -0.0806 0.0156 -0.2358 0.0746 0.0335 -0.0000 -0.0000 0.0000 0.0000 -0.0494 -0.1572 -0.2558 0.1512 -0.1139 0.0242 50. (0.00187) RY*( 2) C 2 s( 0.00%)p 1.00( 84.24%)d 0.19( 15.76%) -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.8811 -0.2430 0.0817 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0700 0.3355 0.1262 -0.1556 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 51. (0.00129) RY*( 3) C 2 s( 14.91%)p 5.13( 76.49%)d 0.58( 8.60%) -0.0000 -0.0101 0.3428 -0.1773 0.0093 0.0000 0.0000 0.0000 0.0000 0.0065 0.2407 -0.0759 -0.1410 0.0133 0.8183 -0.1063 0.0150 0.0000 0.0000 -0.0000 -0.0000 0.0768 0.1230 0.0300 0.0131 -0.1770 0.1805 52. (0.00063) RY*( 4) C 2 s( 22.52%)p 0.61( 13.78%)d 2.83( 63.71%) 0.0000 0.0005 0.3985 -0.2570 -0.0176 0.0000 0.0000 0.0000 0.0000 -0.0199 0.1368 -0.2492 -0.1121 -0.0038 -0.1238 0.0915 -0.1424 0.0000 0.0000 -0.0000 -0.0000 -0.5865 -0.0086 0.3237 0.0221 0.4025 -0.1606 53. (0.00024) RY*( 5) C 2 s( 0.00%)p 1.00( 5.60%)d16.85( 94.40%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0278 0.2018 0.0775 0.0923 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7355 -0.0364 -0.6111 0.1682 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 54. (0.00024) RY*( 6) C 2 s( 36.00%)p 1.54( 55.38%)d 0.24( 8.62%) 0.0000 -0.0028 0.3863 0.4574 -0.0393 0.0000 -0.0000 -0.0000 -0.0000 -0.0110 0.0949 -0.1338 0.5603 -0.0052 0.0097 -0.4524 0.0901 0.0000 -0.0000 -0.0000 -0.0000 0.0663 -0.0131 -0.1146 0.0534 0.2176 -0.1352 55. (0.00022) RY*( 7) C 2 s( 0.00%)p 1.00( 3.60%)d26.80( 96.40%) -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0035 -0.0312 -0.1449 -0.1183 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6304 -0.1032 0.7411 0.0824 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 56. (0.00018) RY*( 8) C 2 s( 26.89%)p 1.40( 37.70%)d 1.32( 35.42%) 0.0000 0.0080 0.4785 -0.1996 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0214 -0.1132 0.2611 0.2251 0.0006 -0.0365 0.4687 0.1543 0.0000 0.0000 -0.0000 -0.0000 0.3671 -0.4009 0.1159 -0.1480 -0.0219 -0.1511 57. (0.00014) RY*( 9) C 2 s( 20.34%)p 2.05( 41.77%)d 1.86( 37.89%) 0.0000 0.0059 0.4088 -0.1863 0.0390 0.0000 0.0000 0.0000 0.0000 -0.0219 -0.1906 -0.0718 -0.2694 -0.0019 -0.4047 -0.3680 -0.0627 0.0000 0.0000 -0.0000 -0.0000 0.1902 -0.0879 -0.0255 0.2920 -0.1745 0.4676 58. (0.00010) RY*(10) C 2 s( 9.05%)p 8.49( 76.85%)d 1.56( 14.11%) 59. (0.00009) RY*(11) C 2 s( 3.44%)p13.93( 47.90%)d14.16( 48.66%) 60. (0.00004) RY*(12) C 2 s( 0.00%)p 1.00( 17.21%)d 4.81( 82.79%) 61. (0.00004) RY*(13) C 2 s( 9.78%)p 2.98( 29.16%)d 6.24( 61.06%) 62. (0.00002) RY*(14) C 2 s( 9.83%)p 2.30( 22.65%)d 6.87( 67.51%) 63. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 98.07%)d 0.02( 1.93%) 64. (0.00000) RY*(16) C 2 s( 98.63%)p 0.01( 0.94%)d 0.00( 0.43%) 65. (0.00000) RY*(17) C 2 s( 32.01%)p 1.13( 36.01%)d 1.00( 31.98%) 66. (0.00000) RY*(18) C 2 s( 12.92%)p 2.16( 27.93%)d 4.58( 59.15%) 67. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00( 79.26%)d 0.26( 20.74%) 68. (0.00000) RY*(20) C 2 s( 2.79%)p 1.95( 5.45%)d32.84( 91.76%) 69. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 12.10%)d 7.26( 87.90%) 70. (0.00000) RY*(22) C 2 s( 0.68%)p60.98( 41.49%)d85.00( 57.83%) 71. (0.01529) RY*( 1) C 3 s( 15.07%)p 5.63( 84.88%)d 0.00( 0.05%) -0.0000 0.0607 0.3822 -0.0054 -0.0303 -0.0000 -0.0000 -0.0000 -0.0000 0.0388 -0.8005 0.0015 -0.0242 0.0233 -0.4513 -0.0276 -0.0311 -0.0000 -0.0000 -0.0000 -0.0000 0.0033 0.0095 -0.0156 -0.0049 -0.0076 -0.0052 72. (0.00748) RY*( 2) C 3 s( 1.39%)p53.36( 74.32%)d17.44( 24.29%) 0.0000 0.0142 0.1159 -0.0168 0.0042 -0.0000 -0.0000 -0.0000 -0.0000 -0.0272 0.4537 -0.0942 -0.0093 0.0471 -0.7170 0.0894 -0.0572 -0.0000 -0.0000 -0.0000 -0.0000 0.3316 -0.0416 0.2430 0.0154 0.2654 -0.0389 73. (0.00245) RY*( 3) C 3 s( 3.03%)p12.14( 36.77%)d19.87( 60.20%) -0.0000 0.0043 0.1586 -0.0610 -0.0375 -0.0000 -0.0000 -0.0000 -0.0000 0.0113 0.3047 0.1735 0.0077 -0.0058 -0.3732 -0.3163 0.0721 -0.0000 -0.0000 -0.0000 -0.0000 -0.5800 0.0692 -0.2957 0.0579 -0.4123 0.0039 74. (0.00211) RY*( 4) C 3 s( 0.00%)p 1.00( 7.04%)d13.21( 92.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0240 0.2043 0.1196 0.1171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9096 0.2318 -0.1968 -0.0989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. (0.00165) RY*( 5) C 3 s( 47.03%)p 0.45( 21.18%)d 0.68( 31.79%) 0.0000 -0.0113 0.6848 -0.0232 0.0274 0.0000 0.0000 0.0000 0.0000 0.0431 0.1570 0.1676 -0.1767 0.0279 0.2977 0.1075 -0.1583 0.0000 0.0000 0.0000 0.0000 -0.3164 -0.0112 0.3374 0.1370 0.2888 -0.0400 76. (0.00091) RY*( 6) C 3 s( 0.00%)p 1.00( 46.44%)d 1.15( 53.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0412 -0.6209 -0.2045 0.1880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3141 -0.0709 0.6392 0.1528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. (0.00060) RY*( 7) C 3 s( 35.39%)p 0.41( 14.38%)d 1.42( 50.23%) 0.0000 -0.0136 0.4544 -0.3661 0.1152 -0.0000 -0.0000 -0.0000 -0.0000 -0.0047 0.1452 -0.1286 0.0783 0.0088 0.1303 0.2739 -0.0888 -0.0000 -0.0000 -0.0000 -0.0000 0.3691 -0.0388 -0.3946 -0.2775 -0.3519 0.0894 78. (0.00011) RY*( 8) C 3 s( 21.42%)p 0.94( 20.05%)d 2.73( 58.53%) -0.0000 0.0053 -0.0648 0.2298 0.3965 -0.0000 -0.0000 -0.0000 -0.0000 0.0010 -0.0268 -0.1185 0.1221 -0.0004 -0.0460 0.2949 -0.2860 -0.0000 -0.0000 -0.0000 -0.0000 -0.0458 0.0255 0.4011 0.2484 -0.5823 -0.1444 79. (0.00009) RY*( 9) C 3 s( 9.38%)p 6.24( 58.56%)d 3.42( 32.05%) 80. (0.00006) RY*(10) C 3 s( 0.00%)p 1.00( 53.20%)d 0.88( 46.80%) 81. (0.00003) RY*(11) C 3 s( 8.34%)p 8.15( 68.03%)d 2.83( 23.62%) 82. (0.00004) RY*(12) C 3 s( 5.15%)p15.36( 79.18%)d 3.04( 15.67%) 83. (0.00002) RY*(13) C 3 s( 0.00%)p 1.00( 2.24%)d43.57( 97.76%) 84. (0.00001) RY*(14) C 3 s( 2.92%)p31.25( 91.22%)d 2.01( 5.86%) 85. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 86. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 5.90%)d15.94( 94.10%) 87. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 95.20%)d 0.05( 4.80%) 88. (0.00000) RY*(18) C 3 s( 0.38%)p 3.48( 1.32%)d99.99( 98.30%) 89. (0.00000) RY*(19) C 3 s( 76.91%)p 0.10( 7.82%)d 0.20( 15.27%) 90. (0.00001) RY*(20) C 3 s( 4.77%)p 4.22( 20.16%)d15.72( 75.06%) 91. (0.00000) RY*(21) C 3 s( 66.40%)p 0.21( 13.67%)d 0.30( 19.93%) 92. (0.00000) RY*(22) C 3 s( 2.51%)p 3.44( 8.63%)d35.40( 88.86%) 93. (0.00426) RY*( 1) O 4 s( 34.57%)p 1.84( 63.65%)d 0.05( 1.78%) 0.0000 0.0042 0.5879 -0.0007 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0167 0.7969 0.0257 -0.0213 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0864 0.0585 0.0334 0.0760 94. (0.00217) RY*( 2) O 4 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 0.9787 0.1841 0.0240 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0480 -0.0731 -0.0000 -0.0000 0.0000 -0.0000 95. (0.00144) RY*( 3) O 4 s( 40.21%)p 0.70( 28.26%)d 0.78( 31.52%) 0.0000 -0.0058 0.6283 -0.0860 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0320 -0.4607 -0.2627 0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1853 -0.0080 -0.5234 0.0831 96. (0.00125) RY*( 4) O 4 s( 0.00%)p 1.00( 94.76%)d 0.06( 5.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0121 -0.6788 0.6902 -0.1016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1826 -0.1382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. (0.00071) RY*( 5) O 4 s( 36.69%)p 0.72( 26.58%)d 1.00( 36.74%) 0.0000 0.0172 0.2583 0.5476 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0074 -0.1447 -0.4086 0.2790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4430 0.0896 0.4038 -0.0017 98. (0.00071) RY*( 6) O 4 s( 0.00%)p 1.00( 18.29%)d 4.47( 81.71%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0587 -0.0309 0.2915 0.3059 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8904 -0.1558 0.0000 -0.0000 -0.0000 -0.0000 99. (0.00016) RY*( 7) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9474 0.3202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. (0.00010) RY*( 8) O 4 s( 0.00%)p 1.00( 88.16%)d 0.13( 11.84%) 101. (0.00010) RY*( 9) O 4 s( 0.00%)p 1.00( 27.74%)d 2.61( 72.26%) 102. (0.00009) RY*(10) O 4 s( 21.52%)p 2.54( 54.68%)d 1.11( 23.80%) 103. (0.00003) RY*(11) O 4 s( 0.00%)p 1.00( 37.05%)d 1.70( 62.95%) 104. (0.00003) RY*(12) O 4 s( 0.97%)p35.81( 34.71%)d66.37( 64.32%) 105. (0.00002) RY*(13) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 106. (0.00000) RY*(14) O 4 s( 0.00%)p 1.00( 57.71%)d 0.73( 42.29%) 107. (0.00000) RY*(15) O 4 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 108. (0.00000) RY*(16) O 4 s( 0.00%)p 1.00( 1.71%)d57.56( 98.29%) 109. (0.00000) RY*(17) O 4 s( 0.00%)p 1.00( 76.38%)d 0.31( 23.62%) 110. (0.00000) RY*(18) O 4 s( 24.02%)p 2.25( 54.11%)d 0.91( 21.87%) 111. (0.00000) RY*(19) O 4 s( 99.92%)p 0.00( 0.03%)d 0.00( 0.05%) 112. (0.00000) RY*(20) O 4 s( 0.66%)p 3.39( 2.25%)d99.99( 97.08%) 113. (0.00001) RY*(21) O 4 s( 41.44%)p 0.77( 32.06%)d 0.64( 26.49%) 114. (0.00000) RY*(22) O 4 s( 0.05%)p86.78( 3.95%)d99.99( 96.01%) 115. (0.01529) RY*( 1) C 5 s( 15.07%)p 5.63( 84.88%)d 0.00( 0.05%) -0.0000 0.0607 0.3822 -0.0054 -0.0303 0.0000 0.0000 0.0000 0.0000 -0.0388 0.8005 -0.0015 0.0242 0.0233 -0.4513 -0.0276 -0.0311 0.0000 0.0000 0.0000 0.0000 -0.0033 -0.0095 -0.0156 -0.0049 -0.0076 -0.0052 116. (0.00748) RY*( 2) C 5 s( 1.39%)p53.36( 74.32%)d17.44( 24.29%) 0.0000 0.0142 0.1159 -0.0168 0.0042 -0.0000 -0.0000 -0.0000 -0.0000 0.0272 -0.4537 0.0942 0.0093 0.0471 -0.7170 0.0894 -0.0572 -0.0000 -0.0000 -0.0000 -0.0000 -0.3316 0.0416 0.2430 0.0154 0.2654 -0.0389 117. (0.00245) RY*( 3) C 5 s( 3.03%)p12.14( 36.77%)d19.87( 60.20%) -0.0000 0.0043 0.1586 -0.0610 -0.0375 0.0000 0.0000 0.0000 0.0000 -0.0113 -0.3047 -0.1735 -0.0077 -0.0058 -0.3732 -0.3163 0.0721 0.0000 0.0000 0.0000 0.0000 0.5800 -0.0692 -0.2957 0.0579 -0.4123 0.0039 118. (0.00211) RY*( 4) C 5 s( 0.00%)p 1.00( 7.04%)d13.21( 92.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 -0.2043 -0.1196 -0.1171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9096 0.2318 0.1968 0.0989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. (0.00165) RY*( 5) C 5 s( 47.03%)p 0.45( 21.18%)d 0.68( 31.79%) 0.0000 -0.0113 0.6848 -0.0232 0.0274 0.0000 0.0000 0.0000 0.0000 -0.0431 -0.1570 -0.1676 0.1767 0.0279 0.2977 0.1075 -0.1583 0.0000 0.0000 0.0000 0.0000 0.3164 0.0112 0.3374 0.1370 0.2888 -0.0400 120. (0.00091) RY*( 6) C 5 s( 0.00%)p 1.00( 46.44%)d 1.15( 53.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0412 -0.6209 -0.2045 0.1880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3141 0.0709 0.6392 0.1528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 121. (0.00060) RY*( 7) C 5 s( 35.39%)p 0.41( 14.38%)d 1.42( 50.23%) 0.0000 -0.0136 0.4544 -0.3661 0.1152 -0.0000 -0.0000 -0.0000 -0.0000 0.0047 -0.1452 0.1286 -0.0783 0.0088 0.1303 0.2739 -0.0888 -0.0000 -0.0000 -0.0000 -0.0000 -0.3691 0.0388 -0.3946 -0.2775 -0.3519 0.0894 122. (0.00011) RY*( 8) C 5 s( 21.42%)p 0.94( 20.05%)d 2.73( 58.53%) -0.0000 0.0053 -0.0648 0.2298 0.3965 -0.0000 -0.0000 -0.0000 -0.0000 -0.0010 0.0268 0.1185 -0.1221 -0.0004 -0.0460 0.2949 -0.2860 -0.0000 -0.0000 -0.0000 -0.0000 0.0458 -0.0255 0.4011 0.2484 -0.5823 -0.1444 123. (0.00009) RY*( 9) C 5 s( 9.38%)p 6.24( 58.56%)d 3.42( 32.05%) 124. (0.00006) RY*(10) C 5 s( 0.00%)p 1.00( 53.20%)d 0.88( 46.80%) 125. (0.00003) RY*(11) C 5 s( 8.34%)p 8.15( 68.03%)d 2.83( 23.62%) 126. (0.00004) RY*(12) C 5 s( 5.15%)p15.36( 79.18%)d 3.04( 15.67%) 127. (0.00002) RY*(13) C 5 s( 0.00%)p 1.00( 2.24%)d43.57( 97.76%) 128. (0.00001) RY*(14) C 5 s( 2.92%)p31.25( 91.22%)d 2.01( 5.86%) 129. (0.00000) RY*(15) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 130. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 5.90%)d15.94( 94.10%) 131. (0.00000) RY*(17) C 5 s( 0.00%)p 1.00( 95.20%)d 0.05( 4.80%) 132. (0.00000) RY*(18) C 5 s( 0.38%)p 3.48( 1.32%)d99.99( 98.30%) 133. (0.00000) RY*(19) C 5 s( 76.91%)p 0.10( 7.82%)d 0.20( 15.27%) 134. (0.00001) RY*(20) C 5 s( 4.77%)p 4.22( 20.16%)d15.72( 75.06%) 135. (0.00000) RY*(21) C 5 s( 66.40%)p 0.21( 13.67%)d 0.30( 19.93%) 136. (0.00000) RY*(22) C 5 s( 2.51%)p 3.44( 8.63%)d35.40( 88.86%) 137. (0.00371) RY*( 1) O 6 s( 1.37%)p69.10( 94.93%)d 2.69( 3.70%) -0.0000 0.0027 0.1168 0.0080 -0.0046 0.0000 0.0000 0.0000 0.0000 -0.0083 0.3208 -0.0791 0.0174 -0.0224 0.9150 0.0352 -0.0288 0.0000 0.0000 0.0000 0.0000 0.1007 -0.0864 -0.0513 0.0634 -0.0600 0.0956 138. (0.00071) RY*( 2) O 6 s( 76.81%)p 0.24( 18.44%)d 0.06( 4.75%) 0.0000 0.0043 0.8517 -0.2065 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0295 -0.3595 -0.2069 0.1024 -0.0050 0.0078 0.0045 0.0292 0.0000 0.0000 0.0000 0.0000 0.0756 0.0598 0.1955 0.0040 -0.0000 0.0030 139. (0.00064) RY*( 3) O 6 s( 0.00%)p 1.00( 77.82%)d 0.28( 22.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.8797 0.0660 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1024 -0.1699 -0.3974 0.1565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 140. (0.00020) RY*( 4) O 6 s( 4.42%)p13.93( 61.62%)d 7.68( 33.96%) 0.0000 0.0218 0.2084 -0.0025 0.0179 0.0000 0.0000 0.0000 0.0000 0.0540 0.6831 0.1871 0.1913 -0.0125 -0.2333 -0.1336 -0.0518 0.0000 0.0000 0.0000 0.0000 0.3187 0.0575 0.3147 0.0163 0.3638 -0.0553 141. (0.00013) RY*( 5) O 6 s( 5.43%)p 7.15( 38.79%)d10.28( 55.78%) -0.0000 0.0066 -0.0317 0.2304 0.0117 0.0000 0.0000 0.0000 0.0000 0.0062 -0.3268 0.4424 0.0732 -0.0433 0.0476 -0.2683 -0.0623 0.0000 0.0000 0.0000 0.0000 0.6756 -0.1409 0.0026 -0.0196 -0.2701 0.0906 142. (0.00009) RY*( 6) O 6 s( 0.00%)p 1.00( 20.57%)d 3.86( 79.43%) 143. (0.00008) RY*( 7) O 6 s( 15.95%)p 1.64( 26.11%)d 3.63( 57.94%) 144. (0.00006) RY*( 8) O 6 s( 1.60%)p33.88( 54.08%)d27.77( 44.32%) 145. (0.00003) RY*( 9) O 6 s( 84.49%)p 0.11( 9.14%)d 0.08( 6.37%) 146. (0.00000) RY*(10) O 6 s( 0.00%)p 1.00( 98.63%)d 0.01( 1.37%) 147. (0.00000) RY*(11) O 6 s( 5.69%)p16.02( 91.23%)d 0.54( 3.08%) 148. (0.00000) RY*(12) O 6 s( 0.97%)p99.99( 98.33%)d 0.71( 0.69%) 149. (0.00001) RY*(13) O 6 s( 0.00%)p 1.00( 5.47%)d17.29( 94.53%) 150. (0.00000) RY*(14) O 6 s( 0.00%)p 1.00( 5.60%)d16.87( 94.40%) 151. (0.00000) RY*(15) O 6 s( 99.87%)p 0.00( 0.11%)d 0.00( 0.02%) 152. (0.00000) RY*(16) O 6 s( 0.00%)p 1.00( 1.04%)d95.11( 98.96%) 153. (0.00001) RY*(17) O 6 s( 0.00%)p 1.00( 91.29%)d 0.10( 8.71%) 154. (0.00000) RY*(18) O 6 s( 0.30%)p 4.47( 1.36%)d99.99( 98.34%) 155. (0.00000) RY*(19) O 6 s( 0.12%)p99.99( 17.21%)d99.99( 82.67%) 156. (0.00000) RY*(20) O 6 s( 0.22%)p 3.02( 0.67%)d99.99( 99.11%) 157. (0.00000) RY*(21) O 6 s( 2.75%)p32.07( 88.27%)d 3.26( 8.97%) 158. (0.00000) RY*(22) O 6 s( 0.02%)p51.71( 0.78%)d99.99( 99.20%) 159. (0.00371) RY*( 1) O 7 s( 1.37%)p69.10( 94.93%)d 2.69( 3.70%) -0.0000 0.0027 0.1168 0.0080 -0.0046 0.0000 0.0000 0.0000 0.0000 0.0083 -0.3208 0.0791 -0.0174 -0.0224 0.9150 0.0352 -0.0288 0.0000 0.0000 0.0000 0.0000 -0.1007 0.0864 -0.0513 0.0634 -0.0600 0.0956 160. (0.00071) RY*( 2) O 7 s( 76.81%)p 0.24( 18.44%)d 0.06( 4.75%) 0.0000 0.0043 0.8517 -0.2065 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0295 0.3595 0.2069 -0.1024 -0.0050 0.0078 0.0045 0.0292 0.0000 0.0000 0.0000 0.0000 -0.0756 -0.0598 0.1955 0.0040 -0.0000 0.0030 161. (0.00064) RY*( 3) O 7 s( 0.00%)p 1.00( 77.82%)d 0.28( 22.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.8797 0.0660 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1024 0.1699 -0.3974 0.1565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 162. (0.00020) RY*( 4) O 7 s( 4.42%)p13.93( 61.62%)d 7.68( 33.96%) 0.0000 0.0218 0.2084 -0.0025 0.0179 -0.0000 -0.0000 -0.0000 -0.0000 -0.0540 -0.6831 -0.1871 -0.1913 -0.0125 -0.2333 -0.1336 -0.0518 -0.0000 -0.0000 -0.0000 -0.0000 -0.3187 -0.0575 0.3147 0.0163 0.3638 -0.0553 163. (0.00013) RY*( 5) O 7 s( 5.43%)p 7.15( 38.79%)d10.28( 55.78%) -0.0000 0.0066 -0.0317 0.2304 0.0117 -0.0000 -0.0000 -0.0000 -0.0000 -0.0062 0.3268 -0.4424 -0.0732 -0.0433 0.0476 -0.2683 -0.0623 -0.0000 -0.0000 -0.0000 -0.0000 -0.6756 0.1409 0.0026 -0.0196 -0.2701 0.0906 164. (0.00009) RY*( 6) O 7 s( 0.00%)p 1.00( 20.57%)d 3.86( 79.43%) 165. (0.00008) RY*( 7) O 7 s( 15.95%)p 1.64( 26.11%)d 3.63( 57.94%) 166. (0.00006) RY*( 8) O 7 s( 1.60%)p33.88( 54.08%)d27.77( 44.32%) 167. (0.00003) RY*( 9) O 7 s( 84.49%)p 0.11( 9.14%)d 0.08( 6.37%) 168. (0.00000) RY*(10) O 7 s( 0.00%)p 1.00( 98.63%)d 0.01( 1.37%) 169. (0.00000) RY*(11) O 7 s( 5.69%)p16.02( 91.23%)d 0.54( 3.08%) 170. (0.00000) RY*(12) O 7 s( 0.97%)p99.99( 98.33%)d 0.71( 0.69%) 171. (0.00001) RY*(13) O 7 s( 0.00%)p 1.00( 5.47%)d17.29( 94.53%) 172. (0.00000) RY*(14) O 7 s( 0.00%)p 1.00( 5.60%)d16.87( 94.40%) 173. (0.00000) RY*(15) O 7 s( 99.87%)p 0.00( 0.11%)d 0.00( 0.02%) 174. (0.00000) RY*(16) O 7 s( 0.00%)p 1.00( 1.04%)d95.11( 98.96%) 175. (0.00001) RY*(17) O 7 s( 0.00%)p 1.00( 91.29%)d 0.10( 8.71%) 176. (0.00000) RY*(18) O 7 s( 0.30%)p 4.47( 1.36%)d99.99( 98.34%) 177. (0.00000) RY*(19) O 7 s( 0.12%)p99.99( 17.21%)d99.99( 82.67%) 178. (0.00000) RY*(20) O 7 s( 0.22%)p 3.02( 0.67%)d99.99( 99.11%) 179. (0.00000) RY*(21) O 7 s( 2.75%)p32.07( 88.27%)d 3.26( 8.97%) 180. (0.00000) RY*(22) O 7 s( 0.02%)p51.71( 0.78%)d99.99( 99.20%) 181. (0.00092) RY*( 1) H 8 s( 96.78%)p 0.03( 3.22%) -0.0034 0.9838 0.0037 -0.0594 -0.1224 0.1169 182. (0.00019) RY*( 2) H 8 s( 24.06%)p 3.16( 75.94%) -0.0010 -0.0305 0.4895 0.2415 -0.7333 -0.4042 183. (0.00011) RY*( 3) H 8 s( 28.70%)p 2.48( 71.30%) 0.0012 -0.0600 0.5324 0.3785 0.0682 0.7517 184. (0.00007) RY*( 4) H 8 s( 48.04%)p 1.08( 51.96%) 185. (0.00004) RY*( 5) H 8 s( 2.45%)p39.80( 97.55%) 186. (0.00092) RY*( 1) H 9 s( 96.78%)p 0.03( 3.22%) -0.0034 0.9838 0.0037 0.0594 -0.1224 0.1169 187. (0.00019) RY*( 2) H 9 s( 24.06%)p 3.16( 75.94%) -0.0010 -0.0305 0.4895 -0.2415 -0.7333 -0.4042 188. (0.00011) RY*( 3) H 9 s( 28.70%)p 2.48( 71.30%) 0.0012 -0.0600 0.5324 -0.3785 0.0682 0.7517 189. (0.00007) RY*( 4) H 9 s( 48.04%)p 1.08( 51.96%) 190. (0.00004) RY*( 5) H 9 s( 2.45%)p39.80( 97.55%) 191. (0.00092) RY*( 1) H 10 s( 96.78%)p 0.03( 3.22%) -0.0034 0.9838 0.0037 0.0594 0.1224 0.1169 192. (0.00019) RY*( 2) H 10 s( 24.06%)p 3.16( 75.94%) -0.0010 -0.0305 0.4895 -0.2415 0.7333 -0.4042 193. (0.00011) RY*( 3) H 10 s( 28.70%)p 2.48( 71.30%) 0.0012 -0.0600 0.5324 -0.3785 -0.0682 0.7517 194. (0.00007) RY*( 4) H 10 s( 48.04%)p 1.08( 51.96%) 195. (0.00004) RY*( 5) H 10 s( 2.45%)p39.80( 97.55%) 196. (0.00092) RY*( 1) H 11 s( 96.78%)p 0.03( 3.22%) -0.0034 0.9838 0.0037 -0.0594 0.1224 0.1169 197. (0.00019) RY*( 2) H 11 s( 24.06%)p 3.16( 75.94%) -0.0010 -0.0305 0.4895 0.2415 0.7333 -0.4042 198. (0.00011) RY*( 3) H 11 s( 28.70%)p 2.48( 71.30%) 0.0012 -0.0600 0.5324 0.3785 -0.0682 0.7517 199. (0.00007) RY*( 4) H 11 s( 48.04%)p 1.08( 51.96%) 200. (0.00004) RY*( 5) H 11 s( 2.45%)p39.80( 97.55%) 201. (0.00860) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 28.09%)p 2.56( 71.77%)d 0.00( 0.14%) 0.0000 0.5295 -0.0232 -0.0025 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.8441 -0.0114 -0.0107 0.0003 -0.0675 0.0213 -0.0026 -0.0018 -0.0000 0.0000 0.0000 -0.0000 0.0142 -0.0062 -0.0320 0.0019 -0.0092 -0.0043 ( 50.00%) -0.7071* C 2 s( 28.09%)p 2.56( 71.77%)d 0.00( 0.14%) 0.0000 0.5295 -0.0232 -0.0025 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.8441 0.0114 0.0107 -0.0003 -0.0675 0.0213 -0.0026 -0.0018 -0.0000 -0.0000 0.0000 0.0000 -0.0142 0.0062 -0.0320 0.0019 -0.0092 -0.0043 202. (0.07000) BD*( 1) C 1 - C 5 ( 48.59%) 0.6970* C 1 s( 24.22%)p 3.12( 75.61%)d 0.01( 0.17%) -0.0002 -0.4921 -0.0023 0.0045 0.0002 -0.0000 0.0000 0.0000 0.0000 0.2412 -0.0217 -0.0001 -0.0017 -0.8351 -0.0009 0.0068 0.0027 0.0000 -0.0000 -0.0000 0.0000 0.0098 0.0043 0.0039 -0.0021 -0.0392 0.0001 ( 51.41%) -0.7170* C 5 s( 38.85%)p 1.57( 61.10%)d 0.00( 0.05%) -0.0001 -0.6225 -0.0319 -0.0027 -0.0017 -0.0000 -0.0000 -0.0000 -0.0000 -0.1427 0.0293 0.0108 0.0012 0.7678 -0.0054 -0.0110 -0.0018 -0.0000 -0.0000 -0.0000 -0.0000 0.0126 -0.0015 -0.0091 -0.0043 -0.0142 0.0061 203. (0.01040) BD*( 1) C 1 - H 10 ( 38.09%) 0.6172* C 1 s( 23.85%)p 3.19( 76.08%)d 0.00( 0.08%) -0.0002 0.4882 0.0088 0.0037 0.0001 -0.7066 -0.0155 -0.0033 -0.0021 -0.3365 0.0045 -0.0021 0.0013 -0.3846 0.0065 -0.0059 -0.0012 0.0170 0.0037 0.0082 0.0075 0.0037 0.0046 0.0155 0.0021 -0.0074 -0.0021 ( 61.91%) -0.7868* H 10 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0007 0.0003 0.0139 0.0091 0.0061 204. (0.01040) BD*( 1) C 1 - H 11 ( 38.09%) 0.6172* C 1 s( 23.85%)p 3.19( 76.08%)d 0.00( 0.08%) 0.0002 -0.4882 -0.0088 -0.0037 -0.0001 -0.7066 -0.0155 -0.0033 -0.0021 0.3365 -0.0045 0.0021 -0.0013 0.3846 -0.0065 0.0059 0.0012 0.0170 0.0037 0.0082 0.0075 -0.0037 -0.0046 -0.0155 -0.0021 0.0074 0.0021 ( 61.91%) -0.7868* H 11 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0007 -0.0003 0.0139 -0.0091 -0.0061 205. (0.07000) BD*( 1) C 2 - C 3 ( 48.59%) 0.6970* C 2 s( 24.22%)p 3.12( 75.61%)d 0.01( 0.17%) -0.0002 -0.4921 -0.0023 0.0045 0.0002 0.0000 0.0000 0.0000 0.0000 -0.2412 0.0217 0.0001 0.0017 -0.8351 -0.0009 0.0068 0.0027 0.0000 0.0000 -0.0000 -0.0000 -0.0098 -0.0043 0.0039 -0.0021 -0.0392 0.0001 ( 51.41%) -0.7170* C 3 s( 38.85%)p 1.57( 61.10%)d 0.00( 0.05%) -0.0001 -0.6225 -0.0319 -0.0027 -0.0017 -0.0000 -0.0000 -0.0000 -0.0000 0.1427 -0.0293 -0.0108 -0.0012 0.7678 -0.0054 -0.0110 -0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0126 0.0015 -0.0091 -0.0043 -0.0142 0.0061 206. (0.01040) BD*( 1) C 2 - H 8 ( 38.09%) 0.6172* C 2 s( 23.85%)p 3.19( 76.08%)d 0.00( 0.08%) 0.0002 -0.4882 -0.0088 -0.0037 -0.0001 -0.7066 -0.0155 -0.0033 -0.0021 -0.3365 0.0045 -0.0021 0.0013 0.3846 -0.0065 0.0059 0.0012 -0.0170 -0.0037 0.0082 0.0075 0.0037 0.0046 -0.0155 -0.0021 0.0074 0.0021 ( 61.91%) -0.7868* H 8 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0007 -0.0003 0.0139 0.0091 -0.0061 207. (0.01040) BD*( 1) C 2 - H 9 ( 38.09%) 0.6172* C 2 s( 23.85%)p 3.19( 76.08%)d 0.00( 0.08%) -0.0002 0.4882 0.0088 0.0037 0.0001 -0.7066 -0.0155 -0.0033 -0.0021 0.3365 -0.0045 0.0021 -0.0013 -0.3846 0.0065 -0.0059 -0.0012 -0.0170 -0.0037 0.0082 0.0075 -0.0037 -0.0046 0.0155 0.0021 -0.0074 -0.0021 ( 61.91%) -0.7868* H 9 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0007 0.0003 0.0139 -0.0091 0.0061 208. (0.12614) BD*( 1) C 3 - O 4 ( 69.63%) 0.8345* C 3 s( 25.65%)p 2.89( 74.20%)d 0.01( 0.14%) -0.0000 0.5065 0.0003 -0.0003 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.6732 -0.0039 0.0082 0.0047 0.5352 0.0460 -0.0002 -0.0089 0.0000 0.0000 0.0000 0.0000 -0.0322 0.0067 -0.0171 0.0074 -0.0030 -0.0022 ( 30.37%) -0.5511* O 4 s( 29.39%)p 2.39( 70.30%)d 0.01( 0.31%) -0.0002 0.5420 -0.0107 -0.0012 -0.0001 0.0000 0.0000 0.0000 0.0000 0.7055 -0.0096 -0.0010 -0.0010 -0.4529 -0.0076 0.0067 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0468 -0.0037 -0.0216 -0.0014 0.0200 -0.0007 209. (0.01367) BD*( 1) C 3 - O 7 ( 65.37%) 0.8085* C 3 s( 35.38%)p 1.82( 64.52%)d 0.00( 0.10%) -0.0001 0.5927 -0.0495 -0.0039 -0.0024 0.0000 0.0000 0.0000 0.0000 0.7224 0.0491 -0.0107 0.0009 0.3461 0.0318 -0.0027 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0217 -0.0061 -0.0204 0.0063 -0.0083 0.0023 ( 34.63%) -0.5885* O 7 s( 42.84%)p 1.32( 56.58%)d 0.01( 0.58%) 0.0000 0.6543 -0.0180 -0.0028 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.6876 0.0139 -0.0011 0.0021 -0.3045 0.0052 -0.0005 0.0009 0.0000 0.0000 0.0000 0.0000 0.0487 0.0032 -0.0544 -0.0034 -0.0214 -0.0012 210. (0.17457) BD*( 2) C 3 - O 7 ( 68.19%) 0.8258* C 3 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0327 0.0187 0.0159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0335 -0.0024 0.0173 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 31.81%) -0.5640* O 7 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0137 0.0007 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0588 -0.0013 -0.0276 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 211. (0.12614) BD*( 1) O 4 - C 5 ( 30.37%) 0.5511* O 4 s( 29.39%)p 2.39( 70.30%)d 0.01( 0.31%) 0.0002 -0.5420 0.0107 0.0012 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.7055 -0.0096 -0.0010 -0.0010 0.4529 0.0076 -0.0067 -0.0028 -0.0000 -0.0000 -0.0000 -0.0000 -0.0468 -0.0037 0.0216 0.0014 -0.0200 0.0007 ( 69.63%) -0.8345* C 5 s( 25.65%)p 2.89( 74.20%)d 0.01( 0.14%) 0.0000 -0.5065 -0.0003 0.0003 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.6732 -0.0039 0.0082 0.0047 -0.5352 -0.0460 0.0002 0.0089 -0.0000 -0.0000 -0.0000 -0.0000 -0.0322 0.0067 0.0171 -0.0074 0.0030 0.0022 212. (0.01367) BD*( 1) C 5 - O 6 ( 65.37%) 0.8085* C 5 s( 35.38%)p 1.82( 64.52%)d 0.00( 0.10%) -0.0001 0.5927 -0.0495 -0.0039 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.7224 -0.0491 0.0107 -0.0009 0.3461 0.0318 -0.0027 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0217 0.0061 -0.0204 0.0063 -0.0083 0.0023 ( 34.63%) -0.5885* O 6 s( 42.84%)p 1.32( 56.58%)d 0.01( 0.58%) 0.0000 0.6543 -0.0180 -0.0028 -0.0001 0.0000 0.0000 0.0000 0.0000 0.6876 -0.0139 0.0011 -0.0021 -0.3045 0.0052 -0.0005 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0487 -0.0032 -0.0544 -0.0034 -0.0214 -0.0012 213. (0.17457) BD*( 2) C 5 - O 6 ( 68.19%) 0.8258* C 5 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0327 0.0187 0.0159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0335 0.0024 0.0173 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 31.81%) -0.5640* O 6 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0137 0.0007 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0588 0.0013 -0.0276 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 90.0 93.5 90.0 3.5 93.5 270.0 3.5 2. BD ( 1) C 1 - C 5 14.7 270.0 -- -- -- 172.3 90.0 7.0 3. BD ( 1) C 1 - H 10 115.7 206.7 115.7 204.6 1.9 -- -- -- 4. BD ( 1) C 1 - H 11 115.7 333.3 115.7 335.4 1.9 -- -- -- 5. BD ( 1) C 2 - C 3 14.7 90.0 -- -- -- 172.3 270.0 7.0 6. BD ( 1) C 2 - H 8 115.7 26.7 115.7 24.6 1.9 -- -- -- 7. BD ( 1) C 2 - H 9 115.7 153.3 115.7 155.4 1.9 -- -- -- 8. BD ( 1) C 3 - O 4 55.8 270.0 49.3 270.0 6.6 123.0 90.0 1.2 9. BD ( 1) C 3 - O 7 65.7 90.0 63.8 90.0 1.9 -- -- -- 10. BD ( 2) C 3 - O 7 65.7 90.0 90.0 0.0 90.0 90.0 0.0 90.0 11. BD ( 1) O 4 - C 5 124.2 270.0 123.0 270.0 1.2 49.3 90.0 6.6 12. BD ( 1) C 5 - O 6 65.7 270.0 63.8 270.0 1.9 -- -- -- 13. BD ( 2) C 5 - O 6 65.7 270.0 90.0 0.0 90.0 90.0 0.0 90.0 21. LP ( 1) O 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 2) O 4 -- -- 90.0 0.0 -- -- -- -- 23. LP ( 1) O 6 -- -- 64.7 270.0 -- -- -- -- 24. LP ( 2) O 6 -- -- 155.5 270.0 -- -- -- -- 25. LP ( 1) O 7 -- -- 64.7 90.0 -- -- -- -- 26. LP ( 2) O 7 -- -- 155.5 90.0 -- -- -- -- 208. BD*( 1) C 3 - O 4 55.8 270.0 49.3 270.0 6.6 123.0 90.0 1.2 210. BD*( 2) C 3 - O 7 65.7 90.0 90.0 0.0 90.0 90.0 0.0 90.0 211. BD*( 1) O 4 - C 5 124.2 270.0 123.0 270.0 1.2 49.3 90.0 6.6 213. BD*( 2) C 5 - O 6 65.7 270.0 90.0 0.0 90.0 90.0 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 /203. BD*( 1) C 1 - H 10 0.52 1.02 0.021 1. BD ( 1) C 1 - C 2 /204. BD*( 1) C 1 - H 11 0.52 1.02 0.021 1. BD ( 1) C 1 - C 2 /206. BD*( 1) C 2 - H 8 0.52 1.02 0.021 1. BD ( 1) C 1 - C 2 /207. BD*( 1) C 2 - H 9 0.52 1.02 0.021 1. BD ( 1) C 1 - C 2 /208. BD*( 1) C 3 - O 4 0.86 0.94 0.026 1. BD ( 1) C 1 - C 2 /209. BD*( 1) C 3 - O 7 4.19 1.29 0.066 1. BD ( 1) C 1 - C 2 /211. BD*( 1) O 4 - C 5 0.86 0.94 0.026 1. BD ( 1) C 1 - C 2 /212. BD*( 1) C 5 - O 6 4.19 1.29 0.066 2. BD ( 1) C 1 - C 5 / 51. RY*( 3) C 2 0.74 1.61 0.031 2. BD ( 1) C 1 - C 5 / 93. RY*( 1) O 4 0.63 1.14 0.024 2. BD ( 1) C 1 - C 5 /137. RY*( 1) O 6 1.87 1.58 0.049 2. BD ( 1) C 1 - C 5 /205. BD*( 1) C 2 - C 3 1.04 1.02 0.029 2. BD ( 1) C 1 - C 5 /206. BD*( 1) C 2 - H 8 0.74 1.04 0.025 2. BD ( 1) C 1 - C 5 /207. BD*( 1) C 2 - H 9 0.74 1.04 0.025 2. BD ( 1) C 1 - C 5 /209. BD*( 1) C 3 - O 7 0.56 1.31 0.024 2. BD ( 1) C 1 - C 5 /212. BD*( 1) C 5 - O 6 1.44 1.31 0.039 3. BD ( 1) C 1 - H 10 / 50. RY*( 2) C 2 0.56 1.48 0.026 3. BD ( 1) C 1 - H 10 /206. BD*( 1) C 2 - H 8 0.91 0.91 0.026 3. BD ( 1) C 1 - H 10 /207. BD*( 1) C 2 - H 9 0.85 0.91 0.025 3. BD ( 1) C 1 - H 10 /211. BD*( 1) O 4 - C 5 1.25 0.83 0.029 3. BD ( 1) C 1 - H 10 /213. BD*( 2) C 5 - O 6 4.70 0.53 0.046 4. BD ( 1) C 1 - H 11 / 50. RY*( 2) C 2 0.56 1.48 0.026 4. BD ( 1) C 1 - H 11 /206. BD*( 1) C 2 - H 8 0.85 0.91 0.025 4. BD ( 1) C 1 - H 11 /207. BD*( 1) C 2 - H 9 0.91 0.91 0.026 4. BD ( 1) C 1 - H 11 /211. BD*( 1) O 4 - C 5 1.25 0.83 0.029 4. BD ( 1) C 1 - H 11 /213. BD*( 2) C 5 - O 6 4.70 0.53 0.046 5. BD ( 1) C 2 - C 3 / 29. RY*( 3) C 1 0.74 1.61 0.031 5. BD ( 1) C 2 - C 3 / 93. RY*( 1) O 4 0.63 1.14 0.024 5. BD ( 1) C 2 - C 3 /159. RY*( 1) O 7 1.87 1.58 0.049 5. BD ( 1) C 2 - C 3 /202. BD*( 1) C 1 - C 5 1.04 1.02 0.029 5. BD ( 1) C 2 - C 3 /203. BD*( 1) C 1 - H 10 0.74 1.04 0.025 5. BD ( 1) C 2 - C 3 /204. BD*( 1) C 1 - H 11 0.74 1.04 0.025 5. BD ( 1) C 2 - C 3 /209. BD*( 1) C 3 - O 7 1.44 1.31 0.039 5. BD ( 1) C 2 - C 3 /212. BD*( 1) C 5 - O 6 0.56 1.31 0.024 6. BD ( 1) C 2 - H 8 / 28. RY*( 2) C 1 0.56 1.48 0.026 6. BD ( 1) C 2 - H 8 /203. BD*( 1) C 1 - H 10 0.91 0.91 0.026 6. BD ( 1) C 2 - H 8 /204. BD*( 1) C 1 - H 11 0.85 0.91 0.025 6. BD ( 1) C 2 - H 8 /208. BD*( 1) C 3 - O 4 1.25 0.83 0.029 6. BD ( 1) C 2 - H 8 /210. BD*( 2) C 3 - O 7 4.70 0.53 0.046 7. BD ( 1) C 2 - H 9 / 28. RY*( 2) C 1 0.56 1.48 0.026 7. BD ( 1) C 2 - H 9 /203. BD*( 1) C 1 - H 10 0.85 0.91 0.025 7. BD ( 1) C 2 - H 9 /204. BD*( 1) C 1 - H 11 0.91 0.91 0.026 7. BD ( 1) C 2 - H 9 /208. BD*( 1) C 3 - O 4 1.25 0.83 0.029 7. BD ( 1) C 2 - H 9 /210. BD*( 2) C 3 - O 7 4.70 0.53 0.046 8. BD ( 1) C 3 - O 4 /116. RY*( 2) C 5 1.05 2.54 0.046 8. BD ( 1) C 3 - O 4 /117. RY*( 3) C 5 0.82 3.28 0.046 8. BD ( 1) C 3 - O 4 /119. RY*( 5) C 5 0.66 2.35 0.035 8. BD ( 1) C 3 - O 4 /212. BD*( 1) C 5 - O 6 2.99 1.54 0.061 9. BD ( 1) C 3 - O 7 / 71. RY*( 1) C 3 1.63 2.26 0.054 9. BD ( 1) C 3 - O 7 /205. BD*( 1) C 2 - C 3 1.32 1.49 0.040 9. BD ( 1) C 3 - O 7 /211. BD*( 1) O 4 - C 5 0.82 1.43 0.032 10. BD ( 2) C 3 - O 7 / 96. RY*( 4) O 4 0.54 1.51 0.026 10. BD ( 2) C 3 - O 7 /206. BD*( 1) C 2 - H 8 0.98 0.78 0.025 10. BD ( 2) C 3 - O 7 /207. BD*( 1) C 2 - H 9 0.98 0.78 0.025 10. BD ( 2) C 3 - O 7 /210. BD*( 2) C 3 - O 7 0.53 0.40 0.014 11. BD ( 1) O 4 - C 5 / 72. RY*( 2) C 3 1.05 2.54 0.046 11. BD ( 1) O 4 - C 5 / 73. RY*( 3) C 3 0.82 3.28 0.046 11. BD ( 1) O 4 - C 5 / 75. RY*( 5) C 3 0.66 2.35 0.035 11. BD ( 1) O 4 - C 5 /209. BD*( 1) C 3 - O 7 2.99 1.54 0.061 12. BD ( 1) C 5 - O 6 /115. RY*( 1) C 5 1.63 2.26 0.054 12. BD ( 1) C 5 - O 6 /202. BD*( 1) C 1 - C 5 1.32 1.49 0.040 12. BD ( 1) C 5 - O 6 /208. BD*( 1) C 3 - O 4 0.82 1.43 0.032 13. BD ( 2) C 5 - O 6 / 96. RY*( 4) O 4 0.54 1.51 0.026 13. BD ( 2) C 5 - O 6 /203. BD*( 1) C 1 - H 10 0.98 0.78 0.025 13. BD ( 2) C 5 - O 6 /204. BD*( 1) C 1 - H 11 0.98 0.78 0.025 13. BD ( 2) C 5 - O 6 /213. BD*( 2) C 5 - O 6 0.53 0.40 0.014 14. CR ( 1) C 1 / 49. RY*( 1) C 2 0.68 10.83 0.077 14. CR ( 1) C 1 /116. RY*( 2) C 5 0.75 11.72 0.084 14. CR ( 1) C 1 /212. BD*( 1) C 5 - O 6 0.67 10.71 0.076 15. CR ( 1) C 2 / 27. RY*( 1) C 1 0.68 10.83 0.077 15. CR ( 1) C 2 / 72. RY*( 2) C 3 0.75 11.72 0.084 15. CR ( 1) C 2 /209. BD*( 1) C 3 - O 7 0.67 10.71 0.076 16. CR ( 1) C 3 / 51. RY*( 3) C 2 1.05 11.15 0.096 16. CR ( 1) C 3 /162. RY*( 4) O 7 0.54 11.86 0.072 16. CR ( 1) C 3 /208. BD*( 1) C 3 - O 4 0.61 10.50 0.074 16. CR ( 1) C 3 /211. BD*( 1) O 4 - C 5 0.70 10.50 0.079 17. CR ( 1) O 4 / 72. RY*( 2) C 3 1.90 20.64 0.177 17. CR ( 1) O 4 / 73. RY*( 3) C 3 0.52 21.38 0.094 17. CR ( 1) O 4 /116. RY*( 2) C 5 1.90 20.64 0.177 17. CR ( 1) O 4 /117. RY*( 3) C 5 0.52 21.38 0.094 18. CR ( 1) C 5 / 29. RY*( 3) C 1 1.05 11.15 0.096 18. CR ( 1) C 5 /140. RY*( 4) O 6 0.54 11.86 0.072 18. CR ( 1) C 5 /208. BD*( 1) C 3 - O 4 0.70 10.50 0.079 18. CR ( 1) C 5 /211. BD*( 1) O 4 - C 5 0.61 10.50 0.074 19. CR ( 1) O 6 /115. RY*( 1) C 5 7.43 19.98 0.345 19. CR ( 1) O 6 /202. BD*( 1) C 1 - C 5 0.85 19.20 0.116 20. CR ( 1) O 7 / 71. RY*( 1) C 3 7.43 19.98 0.345 20. CR ( 1) O 7 /205. BD*( 1) C 2 - C 3 0.85 19.20 0.116 21. LP ( 1) O 4 / 72. RY*( 2) C 3 2.33 2.26 0.065 21. LP ( 1) O 4 /116. RY*( 2) C 5 2.33 2.26 0.065 21. LP ( 1) O 4 /202. BD*( 1) C 1 - C 5 3.67 0.96 0.053 21. LP ( 1) O 4 /205. BD*( 1) C 2 - C 3 3.67 0.96 0.053 21. LP ( 1) O 4 /209. BD*( 1) C 3 - O 7 1.29 1.25 0.036 21. LP ( 1) O 4 /212. BD*( 1) C 5 - O 6 1.29 1.25 0.036 22. LP ( 2) O 4 / 74. RY*( 4) C 3 1.19 2.66 0.054 22. LP ( 2) O 4 /101. RY*( 9) O 4 0.71 1.52 0.031 22. LP ( 2) O 4 /118. RY*( 4) C 5 1.19 2.66 0.054 22. LP ( 2) O 4 /210. BD*( 2) C 3 - O 7 36.39 0.34 0.102 22. LP ( 2) O 4 /213. BD*( 2) C 5 - O 6 36.39 0.34 0.102 23. LP ( 1) O 6 /115. RY*( 1) C 5 19.25 1.83 0.168 23. LP ( 1) O 6 /125. RY*( 11) C 5 0.65 3.81 0.045 23. LP ( 1) O 6 /138. RY*( 2) O 6 0.65 2.03 0.033 23. LP ( 1) O 6 /202. BD*( 1) C 1 - C 5 2.63 1.05 0.048 23. LP ( 1) O 6 /211. BD*( 1) O 4 - C 5 1.15 1.00 0.031 24. LP ( 2) O 6 /116. RY*( 2) C 5 1.30 1.93 0.047 24. LP ( 2) O 6 /117. RY*( 3) C 5 1.55 2.67 0.060 24. LP ( 2) O 6 /202. BD*( 1) C 1 - C 5 20.25 0.63 0.103 24. LP ( 2) O 6 /211. BD*( 1) O 4 - C 5 41.08 0.57 0.138 25. LP ( 1) O 7 / 71. RY*( 1) C 3 19.25 1.83 0.168 25. LP ( 1) O 7 / 81. RY*( 11) C 3 0.65 3.81 0.045 25. LP ( 1) O 7 /160. RY*( 2) O 7 0.65 2.03 0.033 25. LP ( 1) O 7 /205. BD*( 1) C 2 - C 3 2.63 1.05 0.048 25. LP ( 1) O 7 /208. BD*( 1) C 3 - O 4 1.15 1.00 0.031 26. LP ( 2) O 7 / 72. RY*( 2) C 3 1.30 1.93 0.047 26. LP ( 2) O 7 / 73. RY*( 3) C 3 1.55 2.67 0.060 26. LP ( 2) O 7 /205. BD*( 1) C 2 - C 3 20.25 0.63 0.103 26. LP ( 2) O 7 /208. BD*( 1) C 3 - O 4 41.08 0.57 0.138 208. BD*( 1) C 3 - O 4 / 72. RY*( 2) C 3 1.69 1.36 0.166 208. BD*( 1) C 3 - O 4 / 78. RY*( 8) C 3 0.56 5.37 0.194 208. BD*( 1) C 3 - O 4 /201. BD*( 1) C 1 - C 2 3.63 0.06 0.051 208. BD*( 1) C 3 - O 4 /202. BD*( 1) C 1 - C 5 3.06 0.06 0.038 210. BD*( 2) C 3 - O 7 / 74. RY*( 4) C 3 0.68 2.31 0.119 210. BD*( 2) C 3 - O 7 / 80. RY*( 10) C 3 0.57 1.64 0.092 210. BD*( 2) C 3 - O 7 /206. BD*( 1) C 2 - H 8 0.89 0.38 0.054 210. BD*( 2) C 3 - O 7 /207. BD*( 1) C 2 - H 9 0.89 0.38 0.054 211. BD*( 1) O 4 - C 5 /116. RY*( 2) C 5 1.69 1.36 0.166 211. BD*( 1) O 4 - C 5 /122. RY*( 8) C 5 0.56 5.37 0.194 211. BD*( 1) O 4 - C 5 /201. BD*( 1) C 1 - C 2 3.63 0.06 0.051 211. BD*( 1) O 4 - C 5 /205. BD*( 1) C 2 - C 3 3.06 0.06 0.038 213. BD*( 2) C 5 - O 6 /118. RY*( 4) C 5 0.68 2.31 0.119 213. BD*( 2) C 5 - O 6 /124. RY*( 10) C 5 0.57 1.64 0.092 213. BD*( 2) C 5 - O 6 /203. BD*( 1) C 1 - H 10 0.89 0.38 0.054 213. BD*( 2) C 5 - O 6 /204. BD*( 1) C 1 - H 11 0.89 0.38 0.054 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H4O3) 1. BD ( 1) C 1 - C 2 1.98139 -0.66103 209(v),212(v),208(v),211(v) 203(g),204(g),206(g),207(g) 2. BD ( 1) C 1 - C 5 1.98382 -0.68397 137(v),212(g),205(v),51(v) 206(v),207(v),93(v),209(r) 3. BD ( 1) C 1 - H 10 1.96770 -0.55103 213(v),211(v),206(v),207(v) 50(v) 4. BD ( 1) C 1 - H 11 1.96770 -0.55103 213(v),211(v),207(v),206(v) 50(v) 5. BD ( 1) C 2 - C 3 1.98382 -0.68397 159(v),209(g),202(v),29(v) 203(v),204(v),93(v),212(r) 6. BD ( 1) C 2 - H 8 1.96770 -0.55103 210(v),208(v),203(v),204(v) 28(v) 7. BD ( 1) C 2 - H 9 1.96770 -0.55103 210(v),208(v),204(v),203(v) 28(v) 8. BD ( 1) C 3 - O 4 1.98964 -0.91087 212(v),116(v),117(v),119(v) 9. BD ( 1) C 3 - O 7 1.99619 -1.15520 71(g),205(g),211(v) 10. BD ( 2) C 3 - O 7 1.99215 -0.42458 206(v),207(v),210(g),96(v) 11. BD ( 1) O 4 - C 5 1.98964 -0.91087 209(v),72(v),73(v),75(v) 12. BD ( 1) C 5 - O 6 1.99619 -1.15520 115(g),202(g),208(v) 13. BD ( 2) C 5 - O 6 1.99215 -0.42458 203(v),204(v),213(g),96(v) 14. CR ( 1) C 1 1.99922 -10.08847 116(v),49(v),212(v) 15. CR ( 1) C 2 1.99922 -10.08847 72(v),27(v),209(v) 16. CR ( 1) C 3 1.99940 -10.22362 51(v),211(v),208(g),162(v) 17. CR ( 1) O 4 1.99970 -19.00561 72(v),116(v),73(v),117(v) 18. CR ( 1) C 5 1.99940 -10.22362 29(v),208(v),211(g),140(v) 19. CR ( 1) O 6 1.99971 -18.87022 115(v),202(v) 20. CR ( 1) O 7 1.99971 -18.87022 71(v),205(v) 21. LP ( 1) O 4 1.96742 -0.62411 202(v),205(v),72(v),116(v) 209(v),212(v) 22. LP ( 2) O 4 1.72598 -0.36611 210(v),213(v),74(v),118(v) 101(g) 23. LP ( 1) O 6 1.97902 -0.72059 115(v),202(v),211(v),125(v) 138(g) 24. LP ( 2) O 6 1.82637 -0.29446 211(v),202(v),117(v),116(v) 25. LP ( 1) O 7 1.97902 -0.72059 71(v),205(v),208(v),81(v) 160(g) 26. LP ( 2) O 7 1.82637 -0.29446 208(v),205(v),73(v),72(v) 27. RY*( 1) C 1 0.00245 0.74154 28. RY*( 2) C 1 0.00187 0.93295 29. RY*( 3) C 1 0.00129 0.92421 30. RY*( 4) C 1 0.00063 1.35412 31. RY*( 5) C 1 0.00024 1.19350 32. RY*( 6) C 1 0.00024 1.62101 33. RY*( 7) C 1 0.00022 1.20244 34. RY*( 8) C 1 0.00018 1.22283 35. RY*( 9) C 1 0.00014 1.57095 36. RY*( 10) C 1 0.00010 2.13564 37. RY*( 11) C 1 0.00009 1.56114 38. RY*( 12) C 1 0.00004 2.77157 39. RY*( 13) C 1 0.00004 1.84216 40. RY*( 14) C 1 0.00002 2.07914 41. RY*( 15) C 1 0.00000 3.11107 42. RY*( 16) C 1 0.00000 22.73728 43. RY*( 17) C 1 0.00000 1.33603 44. RY*( 18) C 1 0.00000 2.52168 45. RY*( 19) C 1 0.00000 0.56328 46. RY*( 20) C 1 0.00000 3.32014 47. RY*( 21) C 1 0.00000 3.14606 48. RY*( 22) C 1 0.00000 2.90487 49. RY*( 1) C 2 0.00245 0.74154 50. RY*( 2) C 2 0.00187 0.93295 51. RY*( 3) C 2 0.00129 0.92421 52. RY*( 4) C 2 0.00063 1.35412 53. RY*( 5) C 2 0.00024 1.19350 54. RY*( 6) C 2 0.00024 1.62101 55. RY*( 7) C 2 0.00022 1.20244 56. RY*( 8) C 2 0.00018 1.22283 57. RY*( 9) C 2 0.00014 1.57095 58. RY*( 10) C 2 0.00010 2.13564 59. RY*( 11) C 2 0.00009 1.56114 60. RY*( 12) C 2 0.00004 2.77157 61. RY*( 13) C 2 0.00004 1.84216 62. RY*( 14) C 2 0.00002 2.07914 63. RY*( 15) C 2 0.00000 3.11107 64. RY*( 16) C 2 0.00000 22.73728 65. RY*( 17) C 2 0.00000 1.33603 66. RY*( 18) C 2 0.00000 2.52168 67. RY*( 19) C 2 0.00000 0.56328 68. RY*( 20) C 2 0.00000 3.32014 69. RY*( 21) C 2 0.00000 3.14606 70. RY*( 22) C 2 0.00000 2.90487 71. RY*( 1) C 3 0.01529 1.10719 72. RY*( 2) C 3 0.00748 1.63323 73. RY*( 3) C 3 0.00245 2.37309 74. RY*( 4) C 3 0.00211 2.29273 75. RY*( 5) C 3 0.00165 1.43579 76. RY*( 6) C 3 0.00091 1.44779 77. RY*( 7) C 3 0.00060 1.76061 78. RY*( 8) C 3 0.00011 5.64488 79. RY*( 9) C 3 0.00009 1.76581 80. RY*( 10) C 3 0.00006 1.61905 81. RY*( 11) C 3 0.00003 3.08580 82. RY*( 12) C 3 0.00004 1.29119 83. RY*( 13) C 3 0.00002 2.90084 84. RY*( 14) C 3 0.00001 2.03015 85. RY*( 15) C 3 0.00000 0.59432 86. RY*( 16) C 3 0.00000 2.35788 87. RY*( 17) C 3 0.00000 2.67138 88. RY*( 18) C 3 0.00000 2.97477 89. RY*( 19) C 3 0.00000 17.37436 90. RY*( 20) C 3 0.00001 3.65676 91. RY*( 21) C 3 0.00000 1.63063 92. RY*( 22) C 3 0.00000 3.07836 93. RY*( 1) O 4 0.00426 0.46064 94. RY*( 2) O 4 0.00217 0.73901 95. RY*( 3) O 4 0.00144 0.84129 96. RY*( 4) O 4 0.00125 1.08507 97. RY*( 5) O 4 0.00071 1.86349 98. RY*( 6) O 4 0.00071 2.78608 99. RY*( 7) O 4 0.00016 2.01714 100. RY*( 8) O 4 0.00010 1.79126 101. RY*( 9) O 4 0.00010 1.15379 102. RY*( 10) O 4 0.00009 1.73302 103. RY*( 11) O 4 0.00003 5.29188 104. RY*( 12) O 4 0.00003 2.97395 105. RY*( 13) O 4 0.00002 6.28553 106. RY*( 14) O 4 0.00000 5.92013 107. RY*( 15) O 4 0.00000 4.87534 108. RY*( 16) O 4 0.00000 6.54045 109. RY*( 17) O 4 0.00000 0.69820 110. RY*( 18) O 4 0.00000 3.57868 111. RY*( 19) O 4 0.00000 49.50812 112. RY*( 20) O 4 0.00000 6.68003 113. RY*( 21) O 4 0.00001 1.57518 114. RY*( 22) O 4 0.00000 6.46367 115. RY*( 1) C 5 0.01529 1.10719 116. RY*( 2) C 5 0.00748 1.63323 117. RY*( 3) C 5 0.00245 2.37309 118. RY*( 4) C 5 0.00211 2.29273 119. RY*( 5) C 5 0.00165 1.43579 120. RY*( 6) C 5 0.00091 1.44779 121. RY*( 7) C 5 0.00060 1.76061 122. RY*( 8) C 5 0.00011 5.64488 123. RY*( 9) C 5 0.00009 1.76581 124. RY*( 10) C 5 0.00006 1.61905 125. RY*( 11) C 5 0.00003 3.08580 126. RY*( 12) C 5 0.00004 1.29119 127. RY*( 13) C 5 0.00002 2.90084 128. RY*( 14) C 5 0.00001 2.03015 129. RY*( 15) C 5 0.00000 0.59432 130. RY*( 16) C 5 0.00000 2.35788 131. RY*( 17) C 5 0.00000 2.67138 132. RY*( 18) C 5 0.00000 2.97477 133. RY*( 19) C 5 0.00000 17.37436 134. RY*( 20) C 5 0.00001 3.65676 135. RY*( 21) C 5 0.00000 1.63063 136. RY*( 22) C 5 0.00000 3.07836 137. RY*( 1) O 6 0.00371 0.89944 138. RY*( 2) O 6 0.00071 1.31018 139. RY*( 3) O 6 0.00064 1.05197 140. RY*( 4) O 6 0.00020 1.63630 141. RY*( 5) O 6 0.00013 2.47818 142. RY*( 6) O 6 0.00009 1.64865 143. RY*( 7) O 6 0.00008 2.11776 144. RY*( 8) O 6 0.00006 2.64960 145. RY*( 9) O 6 0.00003 1.29860 146. RY*( 10) O 6 0.00000 4.36067 147. RY*( 11) O 6 0.00000 1.83267 148. RY*( 12) O 6 0.00000 4.31871 149. RY*( 13) O 6 0.00001 1.52220 150. RY*( 14) O 6 0.00000 6.43568 151. RY*( 15) O 6 0.00000 49.39862 152. RY*( 16) O 6 0.00000 6.59091 153. RY*( 17) O 6 0.00001 1.44577 154. RY*( 18) O 6 0.00000 6.61251 155. RY*( 19) O 6 0.00000 2.08650 156. RY*( 20) O 6 0.00000 6.86503 157. RY*( 21) O 6 0.00000 2.85551 158. RY*( 22) O 6 0.00000 6.65059 159. RY*( 1) O 7 0.00371 0.89944 160. RY*( 2) O 7 0.00071 1.31018 161. RY*( 3) O 7 0.00064 1.05197 162. RY*( 4) O 7 0.00020 1.63630 163. RY*( 5) O 7 0.00013 2.47818 164. RY*( 6) O 7 0.00009 1.64865 165. RY*( 7) O 7 0.00008 2.11776 166. RY*( 8) O 7 0.00006 2.64960 167. RY*( 9) O 7 0.00003 1.29860 168. RY*( 10) O 7 0.00000 4.36067 169. RY*( 11) O 7 0.00000 1.83267 170. RY*( 12) O 7 0.00000 4.31871 171. RY*( 13) O 7 0.00001 1.52220 172. RY*( 14) O 7 0.00000 6.43568 173. RY*( 15) O 7 0.00000 49.39862 174. RY*( 16) O 7 0.00000 6.59091 175. RY*( 17) O 7 0.00001 1.44577 176. RY*( 18) O 7 0.00000 6.61251 177. RY*( 19) O 7 0.00000 2.08650 178. RY*( 20) O 7 0.00000 6.86503 179. RY*( 21) O 7 0.00000 2.85551 180. RY*( 22) O 7 0.00000 6.65059 181. RY*( 1) H 8 0.00092 0.78197 182. RY*( 2) H 8 0.00019 2.05148 183. RY*( 3) H 8 0.00011 1.97267 184. RY*( 4) H 8 0.00007 2.10862 185. RY*( 5) H 8 0.00004 2.77457 186. RY*( 1) H 9 0.00092 0.78197 187. RY*( 2) H 9 0.00019 2.05148 188. RY*( 3) H 9 0.00011 1.97267 189. RY*( 4) H 9 0.00007 2.10862 190. RY*( 5) H 9 0.00004 2.77457 191. RY*( 1) H 10 0.00092 0.78197 192. RY*( 2) H 10 0.00019 2.05148 193. RY*( 3) H 10 0.00011 1.97267 194. RY*( 4) H 10 0.00007 2.10862 195. RY*( 5) H 10 0.00004 2.77457 196. RY*( 1) H 11 0.00092 0.78197 197. RY*( 2) H 11 0.00019 2.05148 198. RY*( 3) H 11 0.00011 1.97267 199. RY*( 4) H 11 0.00007 2.10862 200. RY*( 5) H 11 0.00004 2.77457 201. BD*( 1) C 1 - C 2 0.00860 0.33436 202. BD*( 1) C 1 - C 5 0.07000 0.33148 203. BD*( 1) C 1 - H 10 0.01040 0.35825 204. BD*( 1) C 1 - H 11 0.01040 0.35825 205. BD*( 1) C 2 - C 3 0.07000 0.33148 206. BD*( 1) C 2 - H 8 0.01040 0.35825 207. BD*( 1) C 2 - H 9 0.01040 0.35825 208. BD*( 1) C 3 - O 4 0.12614 0.27449 211(g),201(v),202(v),72(g) 78(g) 209. BD*( 1) C 3 - O 7 0.01367 0.62591 210. BD*( 2) C 3 - O 7 0.17457 -0.02201 213(r),206(v),207(v),74(g) 80(g) 211. BD*( 1) O 4 - C 5 0.12614 0.27449 208(g),201(v),205(v),116(g) 122(g) 212. BD*( 1) C 5 - O 6 0.01367 0.62591 213. BD*( 2) C 5 - O 6 0.17457 -0.02201 210(r),203(v),204(v),118(g) 124(g) ------------------------------- Total Lewis 51.07631 ( 98.2237%) Valence non-Lewis 0.81898 ( 1.5750%) Rydberg non-Lewis 0.10471 ( 0.2014%) ------------------------------- Total unit 1 52.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C4H4O3\BESSELMAN\09-Mar-2 024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\C4H4O3 succinic anhydride C2v\\0,1\C\C,1,1.527756\C,2,1.51694 7193,1,104.7322799\O,3,1.389691551,2,109.4490028,1,0.,0\C,1,1.51694719 3,2,104.7322799,3,0.,0\O,5,1.188315077,1,128.9964317,2,180.,0\O,3,1.18 8315077,4,121.5545655,5,180.,0\H,2,1.090570275,1,113.896933,5,118.3367 015,0\H,2,1.090570275,1,113.896933,5,-118.3367015,0\H,1,1.090570275,2, 113.896933,3,118.3367015,0\H,1,1.090570275,2,113.896933,3,-118.3367015 ,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-380.6492862\RMSD=1.127e-09 \Dipole=-1.8166191,0.,0.\Quadrupole=2.3663346,4.5086799,-6.8750146,0., 0.,0.\PG=C02V [C2(O1),SGV(C4O2),X(H4)]\\@ The archive entry for this job was punched. MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 0 minutes 27.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 27.9 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 9 15:55:05 2024.