Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199537/Gau-591889.inp" -scrdir="/scratch/webmo-1704971/199537/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 591890. 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 16-Jan-2025 ****************************************** ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------- C6H5O(-1) phenoxide ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 3 D5 0 O 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.40055 B2 1.38488 B3 1.4434 B4 1.4434 B5 1.38488 B6 1.08915 B7 1.08668 B8 1.26944 B9 1.08668 B10 1.08915 B11 1.08482 A1 121.6891 A2 122.56134 A3 113.89736 A4 122.56134 A5 119.06959 A6 116.95947 A7 123.05132 A8 120.47919 A9 119.24131 A10 121.19912 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. 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 1.400549 3 6 0 1.178406 0.000000 2.128038 4 6 0 2.478480 0.000000 1.500969 5 6 0 2.431828 0.000000 0.058321 6 6 0 1.241152 0.000000 -0.648907 7 1 0 1.272314 0.000000 -1.737613 8 1 0 3.383988 0.000000 -0.465386 9 8 0 3.564321 0.000000 2.158554 10 1 0 1.155460 0.000000 3.214478 11 1 0 -0.950361 0.000000 1.932588 12 1 0 -0.927926 0.000000 -0.561952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400549 0.000000 3 C 2.432527 1.384876 0.000000 4 C 2.897546 2.480514 1.443402 0.000000 5 C 2.432527 2.777654 2.419668 1.443402 0.000000 6 C 1.400549 2.395982 2.777654 2.480514 1.384876 7 H 2.153621 3.386273 3.866791 3.455900 2.137721 8 H 3.415839 3.864336 3.404474 2.164832 1.086683 9 O 4.166982 3.644030 2.386110 1.269436 2.386110 10 H 3.415839 2.150681 1.086683 2.164832 3.404474 11 H 2.153621 1.089151 2.137721 3.455900 3.866791 12 H 1.084821 2.170820 3.416531 3.982367 3.416531 6 7 8 9 10 6 C 0.000000 7 H 1.089151 0.000000 8 H 2.150681 2.465304 0.000000 9 O 3.644030 4.520333 2.630130 0.000000 10 H 3.864336 4.953469 4.302062 2.630130 0.000000 11 H 3.386273 4.290764 4.953469 4.520333 2.465304 12 H 2.170820 2.494641 4.312995 5.251803 4.312995 11 12 11 H 0.000000 12 H 2.494641 0.000000 Stoichiometry C6H5O(1-) Framework group C2V[C2(HCCO),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.823463 2 6 0 -0.000000 -1.197991 -1.097959 3 6 0 -0.000000 -1.209834 0.286866 4 6 0 -0.000000 0.000000 1.074083 5 6 0 0.000000 1.209834 0.286866 6 6 0 0.000000 1.197991 -1.097959 7 1 0 0.000000 2.145382 -1.635268 8 1 0 0.000000 2.151031 0.830030 9 8 0 -0.000000 0.000000 2.343519 10 1 0 -0.000000 -2.151031 0.830030 11 1 0 -0.000000 -2.145382 -1.635268 12 1 0 0.000000 0.000000 -2.908284 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7314297 2.6941348 1.8326658 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 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 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 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 101 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 71 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 37 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 219 basis functions, 334 primitive gaussians, 233 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 259.7541803467 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 219 RedAO= T EigKep= 3.69D-06 NBF= 91 24 37 67 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 91 24 37 67 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) 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. EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -307.001443562 A.U. after 16 cycles NFock= 16 Conv=0.18D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (B2) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A2) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -18.86872 -10.03585 -10.00741 -10.00741 -9.99277 Alpha occ. eigenvalues -- -9.98303 -9.98302 -0.78998 -0.66485 -0.57172 Alpha occ. eigenvalues -- -0.53789 -0.42847 -0.40857 -0.33667 -0.28149 Alpha occ. eigenvalues -- -0.28051 -0.24886 -0.22524 -0.20693 -0.18430 Alpha occ. eigenvalues -- -0.17516 -0.14004 -0.08620 -0.04140 -0.01103 Alpha virt. eigenvalues -- 0.12390 0.13767 0.14958 0.15484 0.16925 Alpha virt. eigenvalues -- 0.17244 0.17984 0.19089 0.19636 0.21279 Alpha virt. eigenvalues -- 0.22410 0.22506 0.22811 0.25984 0.26024 Alpha virt. eigenvalues -- 0.26266 0.26906 0.27560 0.28154 0.28805 Alpha virt. eigenvalues -- 0.30501 0.30953 0.31381 0.32872 0.33170 Alpha virt. eigenvalues -- 0.34368 0.34904 0.35214 0.35659 0.36475 Alpha virt. eigenvalues -- 0.37875 0.39510 0.43148 0.43988 0.45217 Alpha virt. eigenvalues -- 0.47147 0.47543 0.49205 0.50686 0.53672 Alpha virt. eigenvalues -- 0.57420 0.61946 0.63536 0.65026 0.66432 Alpha virt. eigenvalues -- 0.67023 0.67323 0.69218 0.69428 0.71375 Alpha virt. eigenvalues -- 0.72101 0.72448 0.74233 0.77122 0.78167 Alpha virt. eigenvalues -- 0.78777 0.79364 0.80726 0.81230 0.83633 Alpha virt. eigenvalues -- 0.86884 0.86932 0.89159 0.92810 0.93512 Alpha virt. eigenvalues -- 0.94094 0.95005 0.96123 0.97022 0.98436 Alpha virt. eigenvalues -- 0.99133 1.00114 1.00306 1.02335 1.05102 Alpha virt. eigenvalues -- 1.05151 1.15197 1.16639 1.27029 1.27820 Alpha virt. eigenvalues -- 1.27977 1.30533 1.34197 1.35890 1.36689 Alpha virt. eigenvalues -- 1.38281 1.40874 1.41328 1.45277 1.46357 Alpha virt. eigenvalues -- 1.49383 1.49936 1.50917 1.52365 1.54042 Alpha virt. eigenvalues -- 1.63033 1.64299 1.66481 1.67758 1.71329 Alpha virt. eigenvalues -- 1.71594 1.75072 1.80575 1.84029 1.85740 Alpha virt. eigenvalues -- 1.93675 1.96200 1.99464 2.02304 2.06974 Alpha virt. eigenvalues -- 2.16402 2.18418 2.19269 2.22356 2.36165 Alpha virt. eigenvalues -- 2.44481 2.49967 2.50774 2.53345 2.70617 Alpha virt. eigenvalues -- 2.80114 2.80122 2.81018 2.83513 2.84736 Alpha virt. eigenvalues -- 2.90050 2.90604 2.91948 2.93391 3.00606 Alpha virt. eigenvalues -- 3.01966 3.02318 3.03656 3.06297 3.12168 Alpha virt. eigenvalues -- 3.20517 3.25645 3.27394 3.29144 3.32408 Alpha virt. eigenvalues -- 3.36134 3.39035 3.41103 3.46599 3.48032 Alpha virt. eigenvalues -- 3.48266 3.52355 3.52455 3.55056 3.56187 Alpha virt. eigenvalues -- 3.58964 3.61868 3.65155 3.72009 3.73216 Alpha virt. eigenvalues -- 3.74041 3.75156 3.75349 3.78313 3.83261 Alpha virt. eigenvalues -- 3.85868 3.89463 3.90836 3.91533 3.95748 Alpha virt. eigenvalues -- 3.97121 4.01717 4.03796 4.10155 4.11158 Alpha virt. eigenvalues -- 4.14729 4.16114 4.27830 4.56652 4.69239 Alpha virt. eigenvalues -- 4.77733 4.92314 4.96986 5.29764 5.33997 Alpha virt. eigenvalues -- 5.61764 6.20318 7.04817 7.10758 7.26788 Alpha virt. eigenvalues -- 7.48511 7.49962 23.81616 24.14628 24.17452 Alpha virt. eigenvalues -- 24.24152 24.27368 24.30194 50.28476 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -18.86872 -10.03585 -10.00741 -10.00741 -9.99277 1 1 C 1S -0.00000 -0.00020 0.00000 0.01441 0.56271 2 2S 0.00001 -0.00000 0.00000 0.01197 0.46299 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.00095 0.00000 0.00000 5 2PZ -0.00005 0.00006 0.00000 0.00043 -0.00031 6 3S -0.00036 -0.00177 0.00000 0.00118 0.02230 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00337 0.00000 0.00000 9 3PZ 0.00025 -0.00084 0.00000 -0.00136 0.00165 10 4S 0.00387 -0.00096 0.00000 0.00421 -0.00813 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00500 0.00000 0.00000 13 4PZ 0.00216 0.00211 0.00000 0.00546 -0.00642 14 5S 0.01653 0.03698 0.00000 -0.00245 -0.00105 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 -0.00561 0.00000 0.00000 17 5PZ 0.00175 0.00734 0.00000 0.00159 0.00246 18 6D 0 0.00004 0.00007 0.00000 -0.00001 0.00056 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00014 0.00000 0.00000 21 6D+2 0.00002 0.00007 0.00000 -0.00001 -0.00088 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00002 0.00038 0.00000 0.00276 -0.00098 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00487 0.00000 0.00000 26 7D+2 -0.00012 0.00047 0.00000 0.00313 -0.00064 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S 0.00000 -0.00009 0.39800 0.39786 -0.01028 29 2S -0.00002 -0.00001 0.32743 0.32743 -0.00838 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00008 0.00009 -0.00035 -0.00004 0.00060 32 2PZ 0.00005 0.00019 -0.00017 -0.00023 -0.00043 33 3S 0.00064 -0.00065 0.01635 0.01506 0.00023 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY -0.00041 -0.00065 0.00197 -0.00046 -0.00198 36 3PZ 0.00011 -0.00131 0.00070 0.00105 0.00155 37 4S -0.00891 -0.00431 -0.00399 -0.00556 0.00371 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY -0.00236 -0.00229 -0.00109 -0.00592 0.00291 40 4PZ -0.00312 -0.00365 -0.00280 -0.00132 0.00506 41 5S -0.00573 -0.03912 0.01508 -0.00772 -0.00246 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY -0.00423 -0.00620 0.00131 0.00066 0.00309 44 5PZ 0.00227 -0.00347 0.00774 -0.00251 -0.00199 45 6D 0 0.00003 -0.00012 0.00047 0.00033 0.00007 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 -0.00000 0.00010 -0.00006 0.00007 0.00002 48 6D+2 0.00001 0.00007 -0.00071 -0.00054 0.00007 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00022 -0.00047 -0.00109 0.00209 0.00069 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 -0.00076 -0.00216 -0.00106 -0.00078 0.00460 53 7D+2 0.00018 -0.00101 0.00008 0.00041 0.00168 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 C 1S -0.00001 0.00208 0.00513 0.00457 -0.00069 56 2S 0.00006 0.00174 0.00416 0.00396 -0.00050 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.00001 0.00049 -0.00014 0.00003 0.00010 59 2PZ 0.00009 0.00038 -0.00053 -0.00057 -0.00017 60 3S -0.00069 0.00062 0.00207 -0.00075 -0.00085 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY -0.00021 -0.00130 0.00114 -0.00053 -0.00078 63 3PZ -0.00058 -0.00116 0.00185 0.00236 0.00127 64 4S 0.01087 0.00650 0.00247 0.00012 -0.00177 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00709 0.00409 0.00251 0.00513 -0.00180 67 4PZ -0.00635 -0.00511 0.00001 0.00024 0.00334 68 5S 0.01247 0.03654 -0.01255 0.01529 -0.00986 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00618 0.00645 0.00039 0.00241 -0.00528 71 5PZ 0.00287 -0.00592 0.00534 -0.00300 -0.00285 72 6D 0 0.00007 0.00003 -0.00002 -0.00010 -0.00014 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00001 0.00006 0.00011 0.00001 -0.00010 75 6D+2 0.00009 -0.00000 -0.00004 0.00000 0.00009 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 -0.00153 0.00072 -0.00316 -0.00406 -0.00035 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 -0.00150 -0.00392 -0.00028 -0.00144 0.00230 80 7D+2 -0.00112 0.00116 -0.00097 -0.00128 -0.00129 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 C 1S 0.00002 0.56303 0.00000 0.00008 0.00017 83 2S -0.00011 0.46308 0.00000 0.00016 0.00029 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 -0.00016 0.00000 0.00000 86 2PZ 0.00024 0.00015 0.00000 -0.00020 -0.00014 87 3S 0.00152 0.02215 0.00000 -0.00065 -0.00155 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00086 0.00000 0.00000 90 3PZ 0.00061 0.00144 0.00000 0.00123 0.00141 91 4S 0.00211 -0.00611 0.00000 -0.00441 -0.00300 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PY 0.00000 0.00000 0.00082 0.00000 0.00000 94 4PZ 0.01993 0.00995 0.00000 0.00508 -0.00123 95 5S -0.03071 -0.03212 0.00000 -0.01368 0.02502 96 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 97 5PY 0.00000 0.00000 0.00539 0.00000 0.00000 98 5PZ 0.00418 0.01017 0.00000 0.00388 -0.00320 99 6D 0 0.00009 0.00105 0.00000 0.00006 0.00008 100 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 6D-1 0.00000 0.00000 0.00005 0.00000 0.00000 102 6D+2 0.00017 -0.00065 0.00000 0.00025 0.00007 103 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D 0 -0.00207 0.00021 0.00000 -0.00230 0.00042 105 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 7D-1 0.00000 0.00000 -0.00373 0.00000 0.00000 107 7D+2 -0.00184 -0.00022 0.00000 -0.00219 0.00062 108 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 5 C 1S -0.00001 0.00208 -0.00513 0.00457 -0.00069 110 2S 0.00006 0.00174 -0.00416 0.00396 -0.00050 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00001 -0.00049 -0.00014 -0.00003 -0.00010 113 2PZ 0.00009 0.00038 0.00053 -0.00057 -0.00017 114 3S -0.00069 0.00062 -0.00207 -0.00075 -0.00085 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00021 0.00130 0.00114 0.00053 0.00078 117 3PZ -0.00058 -0.00116 -0.00185 0.00236 0.00127 118 4S 0.01087 0.00650 -0.00247 0.00012 -0.00177 119 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4PY -0.00709 -0.00409 0.00251 -0.00513 0.00180 121 4PZ -0.00635 -0.00511 -0.00001 0.00024 0.00334 122 5S 0.01247 0.03654 0.01255 0.01529 -0.00986 123 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 5PY -0.00618 -0.00645 0.00039 -0.00241 0.00528 125 5PZ 0.00287 -0.00592 -0.00534 -0.00300 -0.00285 126 6D 0 0.00007 0.00003 0.00002 -0.00010 -0.00014 127 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 128 6D-1 -0.00001 -0.00006 0.00011 -0.00001 0.00010 129 6D+2 0.00009 -0.00000 0.00004 0.00000 0.00009 130 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 131 7D 0 -0.00153 0.00072 0.00316 -0.00406 -0.00035 132 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 133 7D-1 0.00150 0.00392 -0.00028 0.00144 -0.00230 134 7D+2 -0.00112 0.00116 0.00097 -0.00128 -0.00129 135 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 136 6 C 1S 0.00000 -0.00009 -0.39800 0.39786 -0.01028 137 2S -0.00002 -0.00001 -0.32743 0.32743 -0.00838 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY -0.00008 -0.00009 -0.00035 0.00004 -0.00060 140 2PZ 0.00005 0.00019 0.00017 -0.00023 -0.00043 141 3S 0.00064 -0.00065 -0.01635 0.01506 0.00023 142 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PY 0.00041 0.00065 0.00197 0.00046 0.00198 144 3PZ 0.00011 -0.00131 -0.00070 0.00105 0.00155 145 4S -0.00891 -0.00431 0.00399 -0.00556 0.00371 146 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4PY 0.00236 0.00229 -0.00109 0.00592 -0.00291 148 4PZ -0.00312 -0.00365 0.00280 -0.00132 0.00506 149 5S -0.00573 -0.03912 -0.01508 -0.00772 -0.00246 150 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 5PY 0.00423 0.00620 0.00131 -0.00066 -0.00309 152 5PZ 0.00227 -0.00347 -0.00774 -0.00251 -0.00199 153 6D 0 0.00003 -0.00012 -0.00047 0.00033 0.00007 154 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 155 6D-1 0.00000 -0.00010 -0.00006 -0.00007 -0.00002 156 6D+2 0.00001 0.00007 0.00071 -0.00054 0.00007 157 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 158 7D 0 -0.00022 -0.00047 0.00109 0.00209 0.00069 159 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 160 7D-1 0.00076 0.00216 -0.00106 0.00078 -0.00460 161 7D+2 0.00018 -0.00101 -0.00008 0.00041 0.00168 162 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 163 7 H 1S 0.00001 0.00006 -0.00032 0.00034 -0.00035 164 2S 0.00041 -0.00071 0.00120 -0.00296 -0.00067 165 3S -0.00091 -0.00081 -0.00052 0.00005 0.00278 166 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PY -0.00011 -0.00005 -0.00065 0.00127 0.00062 168 4PZ -0.00003 -0.00042 0.00069 -0.00043 0.00040 169 8 H 1S -0.00022 -0.00033 0.00020 -0.00032 0.00007 170 2S -0.00005 -0.00061 0.00042 -0.00108 -0.00099 171 3S 0.00333 0.00256 -0.00114 0.00288 -0.00087 172 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 173 4PY 0.00006 0.00058 0.00010 0.00018 -0.00001 174 4PZ 0.00032 -0.00037 -0.00049 0.00072 0.00048 175 9 O 1S 0.55133 -0.00006 0.00000 -0.00000 0.00000 176 2S 0.46964 -0.00016 0.00000 -0.00002 0.00001 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 -0.00009 0.00000 0.00000 179 2PZ -0.00110 -0.00047 0.00000 -0.00003 -0.00003 180 3S 0.01492 0.00193 0.00000 0.00033 -0.00001 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00033 0.00000 0.00000 183 3PZ -0.00054 0.00084 0.00000 0.00006 0.00014 184 4S -0.01742 -0.00992 0.00000 -0.00057 -0.00001 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00149 0.00000 0.00000 187 4PZ 0.00525 0.00596 0.00000 -0.00028 0.00029 188 5S -0.00461 -0.00058 0.00000 -0.00133 0.00086 189 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PY 0.00000 0.00000 -0.00127 0.00000 0.00000 191 5PZ 0.00201 -0.00250 0.00000 0.00058 -0.00057 192 6D 0 0.00029 0.00033 0.00000 -0.00003 0.00002 193 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 194 6D-1 0.00000 0.00000 0.00009 0.00000 0.00000 195 6D+2 0.00000 0.00002 0.00000 -0.00002 -0.00001 196 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 197 7D 0 -0.00073 -0.00247 0.00000 0.00007 -0.00020 198 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 199 7D-1 0.00000 0.00000 -0.00071 0.00000 0.00000 200 7D+2 0.00009 -0.00008 0.00000 0.00014 0.00002 201 7D-2 0.00000 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0.48655 10 4S 0.37015 11 4PX 0.40953 12 4PY 0.16345 13 4PZ 0.20419 14 5S 0.02214 15 5PX 0.06345 16 5PY -0.02609 17 5PZ 0.01559 18 6D 0 0.00403 19 6D+1 0.00067 20 6D-1 0.00552 21 6D+2 0.00287 22 6D-2 0.00185 23 7D 0 0.01298 24 7D+1 0.00514 25 7D-1 0.01227 26 7D+2 0.00976 27 7D-2 0.02547 28 2 C 1S 1.10329 29 2S 0.88523 30 2PX 0.17301 31 2PY 0.23175 32 2PZ 0.24385 33 3S 0.77941 34 3PX 0.42243 35 3PY 0.50311 36 3PZ 0.52873 37 4S 0.35527 38 4PX 0.35871 39 4PY 0.18321 40 4PZ 0.17695 41 5S 0.02721 42 5PX 0.04257 43 5PY 0.00541 44 5PZ -0.04212 45 6D 0 0.00458 46 6D+1 0.00240 47 6D-1 0.00563 48 6D+2 0.00235 49 6D-2 0.00113 50 7D 0 0.01184 51 7D+1 0.02958 52 7D-1 0.02151 53 7D+2 0.00551 54 7D-2 0.01054 55 3 C 1S 1.10325 56 2S 0.88523 57 2PX 0.18791 58 2PY 0.22611 59 2PZ 0.23833 60 3S 0.77239 61 3PX 0.44918 62 3PY 0.49557 63 3PZ 0.51934 64 4S 0.39278 65 4PX 0.39564 66 4PY 0.22753 67 4PZ 0.17987 68 5S -0.16852 69 5PX 0.05222 70 5PY 0.06919 71 5PZ -0.13607 72 6D 0 0.00466 73 6D+1 0.00153 74 6D-1 0.00514 75 6D+2 0.00203 76 6D-2 0.00054 77 7D 0 0.00835 78 7D+1 0.01894 79 7D-1 0.02334 80 7D+2 0.00608 81 7D-2 0.00746 82 4 C 1S 1.10354 83 2S 0.88502 84 2PX 0.15689 85 2PY 0.23480 86 2PZ 0.23345 87 3S 0.78243 88 3PX 0.39195 89 3PY 0.53046 90 3PZ 0.48491 91 4S 0.24070 92 4PX 0.25825 93 4PY 0.05927 94 4PZ -0.07089 95 5S 0.16461 96 5PX 0.00846 97 5PY 0.39735 98 5PZ 0.06284 99 6D 0 0.00914 100 6D+1 0.00688 101 6D-1 0.01429 102 6D+2 0.00224 103 6D-2 0.00128 104 7D 0 0.02697 105 7D+1 0.05962 106 7D-1 0.10504 107 7D+2 0.01179 108 7D-2 0.01905 109 5 C 1S 1.10325 110 2S 0.88523 111 2PX 0.18791 112 2PY 0.22611 113 2PZ 0.23833 114 3S 0.77239 115 3PX 0.44918 116 3PY 0.49557 117 3PZ 0.51934 118 4S 0.39278 119 4PX 0.39564 120 4PY 0.22753 121 4PZ 0.17987 122 5S -0.16852 123 5PX 0.05222 124 5PY 0.06919 125 5PZ -0.13607 126 6D 0 0.00466 127 6D+1 0.00153 128 6D-1 0.00514 129 6D+2 0.00203 130 6D-2 0.00054 131 7D 0 0.00835 132 7D+1 0.01894 133 7D-1 0.02334 134 7D+2 0.00608 135 7D-2 0.00746 136 6 C 1S 1.10329 137 2S 0.88523 138 2PX 0.17301 139 2PY 0.23175 140 2PZ 0.24385 141 3S 0.77941 142 3PX 0.42243 143 3PY 0.50311 144 3PZ 0.52873 145 4S 0.35527 146 4PX 0.35871 147 4PY 0.18321 148 4PZ 0.17695 149 5S 0.02721 150 5PX 0.04257 151 5PY 0.00541 152 5PZ -0.04212 153 6D 0 0.00458 154 6D+1 0.00240 155 6D-1 0.00563 156 6D+2 0.00235 157 6D-2 0.00113 158 7D 0 0.01184 159 7D+1 0.02958 160 7D-1 0.02151 161 7D+2 0.00551 162 7D-2 0.01054 163 7 H 1S 0.28248 164 2S 0.54271 165 3S 0.12129 166 4PX 0.00660 167 4PY 0.01348 168 4PZ 0.00662 169 8 H 1S 0.28076 170 2S 0.53310 171 3S 0.12130 172 4PX 0.00727 173 4PY 0.01309 174 4PZ 0.00709 175 9 O 1S 1.08393 176 2S 0.90899 177 2PX 0.31145 178 2PY 0.37370 179 2PZ 0.28557 180 3S 0.99733 181 3PX 0.64590 182 3PY 0.74819 183 3PZ 0.61401 184 4S 0.93244 185 4PX 0.55701 186 4PY 0.63699 187 4PZ 0.37800 188 5S 0.06198 189 5PX 0.05553 190 5PY 0.07652 191 5PZ 0.00588 192 6D 0 0.00161 193 6D+1 0.00047 194 6D-1 0.00040 195 6D+2 0.00000 196 6D-2 0.00000 197 7D 0 0.00842 198 7D+1 0.00974 199 7D-1 0.00590 200 7D+2 0.00007 201 7D-2 -0.00003 202 10 H 1S 0.28076 203 2S 0.53310 204 3S 0.12130 205 4PX 0.00727 206 4PY 0.01309 207 4PZ 0.00709 208 11 H 1S 0.28248 209 2S 0.54271 210 3S 0.12129 211 4PX 0.00660 212 4PY 0.01348 213 4PZ 0.00662 214 12 H 1S 0.28200 215 2S 0.54367 216 3S 0.12109 217 4PX 0.00849 218 4PY 0.00354 219 4PZ 0.01646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.283733 0.369897 0.024945 -0.231469 0.024945 0.369897 2 C 0.369897 5.419905 -0.162318 0.167256 0.175166 -0.048777 3 C 0.024945 -0.162318 8.572256 -0.195858 -2.633997 0.175166 4 C -0.231469 0.167256 -0.195858 5.795604 -0.195858 0.167256 5 C 0.024945 0.175166 -2.633997 -0.195858 8.572256 -0.162318 6 C 0.369897 -0.048777 0.175166 0.167256 -0.162318 5.419905 7 H -0.065988 0.048132 -0.040364 -0.015262 -0.001055 0.381417 8 H 0.027133 -0.023955 0.093730 0.009256 0.366983 -0.150336 9 O -0.005136 -0.025434 -0.262707 0.702266 -0.262707 -0.025434 10 H 0.027133 -0.150336 0.366983 0.009256 0.093730 -0.023955 11 H -0.065988 0.381417 -0.001055 -0.015262 -0.040364 0.048132 12 H 0.431422 -0.077824 0.031227 -0.016824 0.031227 -0.077824 7 8 9 10 11 12 1 C -0.065988 0.027133 -0.005136 0.027133 -0.065988 0.431422 2 C 0.048132 -0.023955 -0.025434 -0.150336 0.381417 -0.077824 3 C -0.040364 0.093730 -0.262707 0.366983 -0.001055 0.031227 4 C -0.015262 0.009256 0.702266 0.009256 -0.015262 -0.016824 5 C -0.001055 0.366983 -0.262707 0.093730 -0.040364 0.031227 6 C 0.381417 -0.150336 -0.025434 -0.023955 0.048132 -0.077824 7 H 0.685415 -0.010713 -0.000971 0.000176 -0.000828 -0.006777 8 H -0.010713 0.645846 0.005727 -0.000709 0.000176 -0.000523 9 O -0.000971 0.005727 8.569416 0.005727 -0.000971 0.000236 10 H 0.000176 -0.000709 0.005727 0.645846 -0.010713 -0.000523 11 H -0.000828 0.000176 -0.000971 -0.010713 0.685415 -0.006777 12 H -0.006777 -0.000523 0.000236 -0.000523 -0.006777 0.668200 Mulliken charges: 1 1 C -0.190522 2 C -0.073128 3 C 0.031992 4 C -0.180359 5 C 0.031992 6 C -0.073128 7 H 0.026819 8 H 0.037385 9 O -0.700011 10 H 0.037385 11 H 0.026819 12 H 0.024758 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.165765 2 C -0.046310 3 C 0.069377 4 C -0.180359 5 C 0.069377 6 C -0.046310 9 O -0.700011 Electronic spatial extent (au): = 672.0010 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.5576 Tot= 4.5576 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7393 YY= -46.3469 ZZ= -65.7592 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8758 YY= 7.2682 ZZ= -12.1441 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -34.5991 XYY= -0.0000 XXY= 0.0000 XXZ= 6.3155 XZZ= -0.0000 YZZ= -0.0000 YYZ= 2.0894 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.6296 YYYY= -341.6919 ZZZZ= -714.0225 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -76.9685 XXZZ= -119.0218 YYZZ= -157.0522 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.597541803467D+02 E-N=-1.245094578717D+03 KE= 3.057574815839D+02 Symmetry A1 KE= 2.127851841795D+02 Symmetry A2 KE= 2.174065236212D+00 Symmetry B1 KE= 8.121881403712D+00 Symmetry B2 KE= 8.267635076449D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -18.868716 29.128485 2 (A1)--O -10.035849 15.957963 3 (B2)--O -10.007414 15.953017 4 (A1)--O -10.007411 15.953979 5 (A1)--O -9.992767 15.953217 6 (B2)--O -9.983035 15.952235 7 (A1)--O -9.983022 15.953435 8 (A1)--O -0.789976 2.553494 9 (A1)--O -0.664853 1.549565 10 (B2)--O -0.571721 1.588561 11 (A1)--O -0.537885 1.702898 12 (B2)--O -0.428471 1.430063 13 (A1)--O -0.408567 1.520582 14 (A1)--O -0.336673 1.103538 15 (B2)--O -0.281493 1.470403 16 (A1)--O -0.280509 1.402461 17 (B2)--O -0.248864 1.238270 18 (A1)--O -0.225236 1.721571 19 (B1)--O -0.206931 1.067780 20 (A1)--O -0.184301 1.891404 21 (B2)--O -0.175155 1.428611 22 (B1)--O -0.140042 1.416263 23 (A2)--O -0.086197 1.087033 24 (B2)--O -0.041401 2.277016 25 (B1)--O -0.011026 1.576897 26 (A1)--V 0.123898 0.228657 27 (B2)--V 0.137667 0.209294 28 (A1)--V 0.149582 0.214332 29 (A2)--V 0.154838 1.067729 30 (B2)--V 0.169253 0.231776 31 (A1)--V 0.172439 0.221674 32 (B1)--V 0.179838 1.184477 33 (B1)--V 0.190889 0.246497 34 (A1)--V 0.196358 0.211658 35 (A2)--V 0.212787 0.277931 36 (A1)--V 0.224104 0.299999 37 (B2)--V 0.225061 0.237596 38 (B1)--V 0.228111 0.389125 39 (B1)--V 0.259838 0.584814 40 (A1)--V 0.260240 0.272617 41 (B2)--V 0.262664 0.252551 42 (A2)--V 0.269065 0.533217 43 (B1)--V 0.275599 0.381138 44 (B2)--V 0.281539 0.308344 45 (A1)--V 0.288054 0.306138 46 (A1)--V 0.305013 0.780347 47 (B2)--V 0.309530 0.294053 48 (A1)--V 0.313806 0.311986 49 (A1)--V 0.328721 0.479323 50 (B2)--V 0.331698 0.731599 51 (B2)--V 0.343682 0.468129 52 (B1)--V 0.349045 1.495600 53 (A1)--V 0.352135 0.763874 54 (A1)--V 0.356589 0.755293 55 (B2)--V 0.364754 0.451223 56 (B2)--V 0.378749 0.762262 57 (A1)--V 0.395102 0.536165 58 (A1)--V 0.431484 1.336346 59 (B1)--V 0.439883 0.907534 60 (A1)--V 0.452171 1.323396 61 (B2)--V 0.471473 1.274589 62 (A1)--V 0.475427 0.761375 63 (B2)--V 0.492054 1.157668 64 (A1)--V 0.506857 1.159310 65 (B2)--V 0.536722 1.587768 66 (A1)--V 0.574202 1.500581 67 (A1)--V 0.619456 2.106780 68 (B2)--V 0.635361 1.486906 69 (B1)--V 0.650258 1.012278 70 (A1)--V 0.664324 1.764895 71 (B2)--V 0.670232 1.455885 72 (A1)--V 0.673235 1.549282 73 (B1)--V 0.692177 1.448339 74 (A2)--V 0.694283 1.290344 75 (A1)--V 0.713745 1.360322 76 (B1)--V 0.721014 1.311558 77 (B2)--V 0.724478 1.853221 78 (B2)--V 0.742327 1.404924 79 (A2)--V 0.771218 1.531402 80 (B1)--V 0.781672 1.514248 81 (A1)--V 0.787767 2.062174 82 (B2)--V 0.793637 1.843577 83 (A1)--V 0.807261 1.638859 84 (A2)--V 0.812304 1.234643 85 (B1)--V 0.836333 1.559883 86 (B2)--V 0.868835 1.754429 87 (A1)--V 0.869319 2.302059 88 (A1)--V 0.891593 1.593681 89 (B2)--V 0.928101 2.266271 90 (A1)--V 0.935118 2.414635 91 (A2)--V 0.940943 1.398511 92 (B2)--V 0.950053 1.928060 93 (B1)--V 0.961229 1.467132 94 (A1)--V 0.970221 1.761618 95 (B2)--V 0.984357 1.905818 96 (A1)--V 0.991331 1.943323 97 (A2)--V 1.001136 1.522656 98 (A1)--V 1.003063 2.322017 99 (A1)--V 1.023353 1.664991 100 (B1)--V 1.051018 1.647954 101 (B2)--V 1.051512 1.414437 102 (A1)--V 1.151972 1.804612 103 (B2)--V 1.166386 1.738948 104 (A1)--V 1.270291 2.217512 105 (A2)--V 1.278200 1.645658 106 (B2)--V 1.279770 1.766411 107 (B1)--V 1.305335 1.779223 108 (B1)--V 1.341969 2.369085 109 (A2)--V 1.358897 1.824741 110 (A1)--V 1.366891 2.297924 111 (A1)--V 1.382809 2.556245 112 (B1)--V 1.408741 1.899699 113 (B2)--V 1.413285 2.303551 114 (A1)--V 1.452769 2.585599 115 (A1)--V 1.463574 2.428609 116 (B2)--V 1.493834 2.677840 117 (B1)--V 1.499355 2.277137 118 (B2)--V 1.509167 2.508259 119 (A1)--V 1.523655 2.279235 120 (B2)--V 1.540420 2.405367 121 (A1)--V 1.630327 2.496146 122 (A1)--V 1.642986 2.889815 123 (A2)--V 1.664814 2.083408 124 (B2)--V 1.677582 2.548248 125 (A1)--V 1.713294 2.478542 126 (B2)--V 1.715940 2.843488 127 (B2)--V 1.750715 2.727959 128 (B1)--V 1.805755 2.318097 129 (A1)--V 1.840293 3.195283 130 (B2)--V 1.857398 3.015163 131 (A2)--V 1.936749 2.520772 132 (A1)--V 1.961997 2.674674 133 (B1)--V 1.994643 2.687183 134 (A2)--V 2.023045 2.659020 135 (A1)--V 2.069736 4.013047 136 (A2)--V 2.164017 2.656222 137 (B2)--V 2.184185 2.879598 138 (A1)--V 2.192695 3.318619 139 (B1)--V 2.223561 2.926351 140 (A1)--V 2.361652 4.163590 141 (B1)--V 2.444813 3.240775 142 (A1)--V 2.499670 3.816353 143 (B2)--V 2.507738 4.501848 144 (B2)--V 2.533451 3.790358 145 (A1)--V 2.706172 4.161052 146 (A1)--V 2.801143 4.050232 147 (B1)--V 2.801216 6.218857 148 (B2)--V 2.810178 3.667487 149 (A1)--V 2.835131 4.006520 150 (B2)--V 2.847363 3.837268 151 (A1)--V 2.900501 4.159342 152 (B2)--V 2.906045 4.081202 153 (B2)--V 2.919475 4.076728 154 (A1)--V 2.933909 4.104275 155 (A2)--V 3.006065 6.284746 156 (A1)--V 3.019658 4.747631 157 (B1)--V 3.023175 6.282302 158 (A2)--V 3.036556 6.274069 159 (B1)--V 3.062970 6.188560 160 (B2)--V 3.121675 5.419739 161 (B2)--V 3.205168 5.645886 162 (A2)--V 3.256449 4.660673 163 (B1)--V 3.273937 6.421588 164 (A1)--V 3.291442 4.811993 165 (B1)--V 3.324075 4.896986 166 (B2)--V 3.361337 5.681170 167 (A1)--V 3.390348 5.058842 168 (B2)--V 3.411033 5.016581 169 (B1)--V 3.465988 4.913010 170 (A2)--V 3.480320 4.923389 171 (A1)--V 3.482663 5.067504 172 (A1)--V 3.523549 6.743100 173 (A2)--V 3.524547 4.969565 174 (B1)--V 3.550558 5.049843 175 (B2)--V 3.561867 6.467367 176 (A1)--V 3.589637 6.020688 177 (A1)--V 3.618684 5.611077 178 (B2)--V 3.651554 5.386561 179 (A1)--V 3.720088 6.656537 180 (B1)--V 3.732161 5.293711 181 (A2)--V 3.740411 5.277623 182 (B2)--V 3.751561 6.772697 183 (A2)--V 3.753491 5.311701 184 (B1)--V 3.783126 5.348649 185 (B1)--V 3.832605 5.308297 186 (A1)--V 3.858679 6.568852 187 (A1)--V 3.894628 6.211614 188 (B2)--V 3.908362 6.233227 189 (A2)--V 3.915330 5.492954 190 (A1)--V 3.957484 6.009790 191 (B2)--V 3.971211 6.079308 192 (A1)--V 4.017173 6.225759 193 (B2)--V 4.037963 6.338629 194 (B2)--V 4.101550 6.099818 195 (A1)--V 4.111580 6.172834 196 (A1)--V 4.147292 5.936139 197 (B2)--V 4.161139 5.668348 198 (A1)--V 4.278303 6.120185 199 (A1)--V 4.566518 7.011165 200 (B2)--V 4.692389 6.807200 201 (A1)--V 4.777326 7.014254 202 (B2)--V 4.923137 7.624814 203 (A1)--V 4.969857 7.654062 204 (B1)--V 5.297639 11.824791 205 (B2)--V 5.339972 8.864625 206 (B2)--V 5.617644 11.229144 207 (A1)--V 6.203179 12.232215 208 (A2)--V 7.048168 10.199336 209 (A1)--V 7.107584 10.272416 210 (B1)--V 7.267877 10.431101 211 (A1)--V 7.485113 10.688655 212 (B2)--V 7.499624 10.644831 213 (A1)--V 23.816160 60.269287 214 (A1)--V 24.146278 60.333842 215 (B2)--V 24.174524 60.350584 216 (B2)--V 24.241522 60.418131 217 (A1)--V 24.273683 60.386851 218 (A1)--V 24.301937 60.430417 219 (A1)--V 50.284756 123.684150 Total kinetic energy from orbitals= 3.057574815839D+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: C6H5O(-1) phenoxide Storage needed: 144879 in NPA, 192672 in NBO ( 104856784 available) GSVD: LWork= 23327 too small for GESVD, short by 24960 words or 24960 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99914 -9.84847 2 C 1 S Val( 2S) 0.93576 0.01302 3 C 1 S Ryd( 3S) 0.00128 1.10862 4 C 1 S Ryd( 4S) 0.00011 1.52437 5 C 1 S Ryd( 5S) 0.00001 21.41445 6 C 1 px Val( 2p) 1.17460 0.05593 7 C 1 px Ryd( 3p) 0.00832 0.51852 8 C 1 px Ryd( 4p) 0.00054 0.60332 9 C 1 px Ryd( 5p) 0.00003 2.89324 10 C 1 py Val( 2p) 1.06121 0.11530 11 C 1 py Ryd( 3p) 0.00658 0.74290 12 C 1 py Ryd( 4p) 0.00087 0.92385 13 C 1 py Ryd( 5p) 0.00024 3.43841 14 C 1 pz Val( 2p) 1.15292 0.11687 15 C 1 pz Ryd( 4p) 0.00584 1.10700 16 C 1 pz Ryd( 3p) 0.00094 0.79466 17 C 1 pz Ryd( 5p) 0.00004 3.41782 18 C 1 dxy Ryd( 3d) 0.00004 1.40347 19 C 1 dxy Ryd( 4d) 0.00026 3.40759 20 C 1 dxz Ryd( 3d) 0.00033 1.28453 21 C 1 dxz Ryd( 4d) 0.00012 3.34227 22 C 1 dyz Ryd( 3d) 0.00068 2.02880 23 C 1 dyz Ryd( 4d) 0.00047 3.81950 24 C 1 dx2y2 Ryd( 3d) 0.00141 2.15926 25 C 1 dx2y2 Ryd( 4d) 0.00015 3.64708 26 C 1 dz2 Ryd( 3d) 0.00075 1.82377 27 C 1 dz2 Ryd( 4d) 0.00075 3.81745 28 C 2 S Cor( 1S) 1.99915 -9.85949 29 C 2 S Val( 2S) 0.94394 0.00635 30 C 2 S Ryd( 4S) 0.00130 1.36450 31 C 2 S Ryd( 3S) 0.00017 1.27590 32 C 2 S Ryd( 5S) 0.00001 21.38811 33 C 2 px Val( 2p) 1.02948 0.05821 34 C 2 px Ryd( 4p) 0.00196 0.61589 35 C 2 px Ryd( 3p) 0.00052 0.50620 36 C 2 px Ryd( 5p) 0.00002 2.90616 37 C 2 py Val( 2p) 1.12768 0.11845 38 C 2 py Ryd( 4p) 0.00680 1.10959 39 C 2 py Ryd( 3p) 0.00036 0.62933 40 C 2 py Ryd( 5p) 0.00009 3.53214 41 C 2 pz Val( 2p) 1.09909 0.11535 42 C 2 pz Ryd( 4p) 0.00508 0.95998 43 C 2 pz Ryd( 3p) 0.00044 0.74485 44 C 2 pz Ryd( 5p) 0.00017 3.52806 45 C 2 dxy Ryd( 3d) 0.00018 1.57891 46 C 2 dxy Ryd( 4d) 0.00022 3.08425 47 C 2 dxz Ryd( 3d) 0.00034 1.63987 48 C 2 dxz Ryd( 4d) 0.00019 3.14668 49 C 2 dyz Ryd( 3d) 0.00064 2.39118 50 C 2 dyz Ryd( 4d) 0.00065 3.71062 51 C 2 dx2y2 Ryd( 3d) 0.00120 1.93057 52 C 2 dx2y2 Ryd( 4d) 0.00035 3.44361 53 C 2 dz2 Ryd( 3d) 0.00096 2.38305 54 C 2 dz2 Ryd( 4d) 0.00037 3.62986 55 C 3 S Cor( 1S) 1.99906 -9.84140 56 C 3 S Val( 2S) 0.97024 0.00838 57 C 3 S Ryd( 4S) 0.00250 1.15998 58 C 3 S Ryd( 3S) 0.00014 0.92645 59 C 3 S Ryd( 5S) 0.00001 22.38278 60 C 3 px Val( 2p) 1.11440 0.06669 61 C 3 px Ryd( 4p) 0.00500 0.60814 62 C 3 px Ryd( 3p) 0.00081 0.60494 63 C 3 px Ryd( 5p) 0.00003 2.87662 64 C 3 py Val( 2p) 1.13470 0.12689 65 C 3 py Ryd( 4p) 0.00467 1.16666 66 C 3 py Ryd( 3p) 0.00097 0.92352 67 C 3 py Ryd( 5p) 0.00014 3.42673 68 C 3 pz Val( 2p) 1.08359 0.13189 69 C 3 pz Ryd( 4p) 0.00656 1.03583 70 C 3 pz Ryd( 3p) 0.00031 0.93779 71 C 3 pz Ryd( 5p) 0.00017 3.45359 72 C 3 dxy Ryd( 3d) 0.00040 1.42106 73 C 3 dxy Ryd( 4d) 0.00004 3.27261 74 C 3 dxz Ryd( 3d) 0.00028 1.48241 75 C 3 dxz Ryd( 4d) 0.00018 3.33109 76 C 3 dyz Ryd( 3d) 0.00092 2.26198 77 C 3 dyz Ryd( 4d) 0.00070 3.85149 78 C 3 dx2y2 Ryd( 3d) 0.00151 1.81805 79 C 3 dx2y2 Ryd( 4d) 0.00009 3.64159 80 C 3 dz2 Ryd( 3d) 0.00121 2.31416 81 C 3 dz2 Ryd( 4d) 0.00019 3.77483 82 C 4 S Cor( 1S) 1.99905 -9.90485 83 C 4 S Val( 2S) 0.81891 0.08266 84 C 4 S Ryd( 3S) 0.00316 1.59070 85 C 4 S Ryd( 4S) 0.00004 3.08085 86 C 4 S Ryd( 5S) 0.00001 18.79272 87 C 4 px Val( 2p) 0.87443 0.09663 88 C 4 px Ryd( 4p) 0.00132 0.88944 89 C 4 px Ryd( 3p) 0.00057 0.44471 90 C 4 px Ryd( 5p) 0.00017 2.79003 91 C 4 py Val( 2p) 1.05265 0.14358 92 C 4 py Ryd( 4p) 0.00443 1.58583 93 C 4 py Ryd( 3p) 0.00042 0.52802 94 C 4 py Ryd( 5p) 0.00023 2.69176 95 C 4 pz Val( 2p) 0.84362 0.18057 96 C 4 pz Ryd( 4p) 0.01784 1.35897 97 C 4 pz Ryd( 3p) 0.00051 0.56874 98 C 4 pz Ryd( 5p) 0.00009 3.20109 99 C 4 dxy Ryd( 4d) 0.00018 2.83442 100 C 4 dxy Ryd( 3d) 0.00005 2.09381 101 C 4 dxz Ryd( 4d) 0.00157 2.90126 102 C 4 dxz Ryd( 3d) 0.00017 2.10097 103 C 4 dyz Ryd( 4d) 0.00189 3.22279 104 C 4 dyz Ryd( 3d) 0.00023 3.14302 105 C 4 dx2y2 Ryd( 4d) 0.00039 3.16444 106 C 4 dx2y2 Ryd( 3d) 0.00044 2.67406 107 C 4 dz2 Ryd( 4d) 0.00088 3.28568 108 C 4 dz2 Ryd( 3d) 0.00060 2.91223 109 C 5 S Cor( 1S) 1.99906 -9.84140 110 C 5 S Val( 2S) 0.97024 0.00838 111 C 5 S Ryd( 4S) 0.00250 1.15998 112 C 5 S Ryd( 3S) 0.00014 0.92645 113 C 5 S Ryd( 5S) 0.00001 22.38278 114 C 5 px Val( 2p) 1.11440 0.06669 115 C 5 px Ryd( 4p) 0.00500 0.60814 116 C 5 px Ryd( 3p) 0.00081 0.60494 117 C 5 px Ryd( 5p) 0.00003 2.87662 118 C 5 py Val( 2p) 1.13470 0.12689 119 C 5 py Ryd( 4p) 0.00467 1.16666 120 C 5 py Ryd( 3p) 0.00097 0.92352 121 C 5 py Ryd( 5p) 0.00014 3.42673 122 C 5 pz Val( 2p) 1.08359 0.13189 123 C 5 pz Ryd( 4p) 0.00656 1.03583 124 C 5 pz Ryd( 3p) 0.00031 0.93779 125 C 5 pz Ryd( 5p) 0.00017 3.45359 126 C 5 dxy Ryd( 3d) 0.00040 1.42106 127 C 5 dxy Ryd( 4d) 0.00004 3.27261 128 C 5 dxz Ryd( 3d) 0.00028 1.48241 129 C 5 dxz Ryd( 4d) 0.00018 3.33109 130 C 5 dyz Ryd( 3d) 0.00092 2.26198 131 C 5 dyz Ryd( 4d) 0.00070 3.85149 132 C 5 dx2y2 Ryd( 3d) 0.00151 1.81805 133 C 5 dx2y2 Ryd( 4d) 0.00009 3.64159 134 C 5 dz2 Ryd( 3d) 0.00121 2.31416 135 C 5 dz2 Ryd( 4d) 0.00019 3.77483 136 C 6 S Cor( 1S) 1.99915 -9.85949 137 C 6 S Val( 2S) 0.94394 0.00635 138 C 6 S Ryd( 4S) 0.00130 1.36450 139 C 6 S Ryd( 3S) 0.00017 1.27590 140 C 6 S Ryd( 5S) 0.00001 21.38811 141 C 6 px Val( 2p) 1.02948 0.05821 142 C 6 px Ryd( 4p) 0.00196 0.61589 143 C 6 px Ryd( 3p) 0.00052 0.50620 144 C 6 px Ryd( 5p) 0.00002 2.90616 145 C 6 py Val( 2p) 1.12768 0.11845 146 C 6 py Ryd( 4p) 0.00680 1.10959 147 C 6 py Ryd( 3p) 0.00036 0.62933 148 C 6 py Ryd( 5p) 0.00009 3.53214 149 C 6 pz Val( 2p) 1.09909 0.11535 150 C 6 pz Ryd( 4p) 0.00508 0.95998 151 C 6 pz Ryd( 3p) 0.00044 0.74485 152 C 6 pz Ryd( 5p) 0.00017 3.52806 153 C 6 dxy Ryd( 3d) 0.00018 1.57891 154 C 6 dxy Ryd( 4d) 0.00022 3.08425 155 C 6 dxz Ryd( 3d) 0.00034 1.63987 156 C 6 dxz Ryd( 4d) 0.00019 3.14668 157 C 6 dyz Ryd( 3d) 0.00064 2.39118 158 C 6 dyz Ryd( 4d) 0.00065 3.71062 159 C 6 dx2y2 Ryd( 3d) 0.00120 1.93057 160 C 6 dx2y2 Ryd( 4d) 0.00035 3.44361 161 C 6 dz2 Ryd( 3d) 0.00096 2.38305 162 C 6 dz2 Ryd( 4d) 0.00037 3.62986 163 H 7 S Val( 1S) 0.82756 0.18913 164 H 7 S Ryd( 2S) 0.00124 1.24898 165 H 7 S Ryd( 3S) 0.00014 2.12730 166 H 7 px Ryd( 2p) 0.00021 2.06438 167 H 7 py Ryd( 2p) 0.00036 2.95162 168 H 7 pz Ryd( 2p) 0.00014 2.79173 169 H 8 S Val( 1S) 0.81701 0.21230 170 H 8 S Ryd( 2S) 0.00350 0.50816 171 H 8 S Ryd( 3S) 0.00018 2.49156 172 H 8 px Ryd( 2p) 0.00025 2.10652 173 H 8 py Ryd( 2p) 0.00023 2.99851 174 H 8 pz Ryd( 2p) 0.00013 2.85692 175 O 9 S Cor( 1S) 1.99979 -18.62516 176 O 9 S Val( 2S) 1.70646 -0.64769 177 O 9 S Ryd( 4S) 0.00049 1.66504 178 O 9 S Ryd( 3S) 0.00014 1.61254 179 O 9 S Ryd( 5S) 0.00000 49.89445 180 O 9 px Val( 2p) 1.62226 -0.02895 181 O 9 px Ryd( 3p) 0.00165 0.60733 182 O 9 px Ryd( 4p) 0.00007 1.47177 183 O 9 px Ryd( 5p) 0.00001 5.07317 184 O 9 py Val( 2p) 1.90142 -0.03308 185 O 9 py Ryd( 3p) 0.00555 0.73093 186 O 9 py Ryd( 4p) 0.00004 1.86578 187 O 9 py Ryd( 5p) 0.00000 5.28789 188 O 9 pz Val( 2p) 1.54079 -0.06162 189 O 9 pz Ryd( 3p) 0.00118 0.68223 190 O 9 pz Ryd( 4p) 0.00017 1.95740 191 O 9 pz Ryd( 5p) 0.00005 5.26574 192 O 9 dxy Ryd( 3d) 0.00005 1.80135 193 O 9 dxy Ryd( 4d) 0.00000 7.02685 194 O 9 dxz Ryd( 3d) 0.00397 2.02039 195 O 9 dxz Ryd( 4d) 0.00003 7.20485 196 O 9 dyz Ryd( 3d) 0.00494 2.13765 197 O 9 dyz Ryd( 4d) 0.00008 7.29920 198 O 9 dx2y2 Ryd( 3d) 0.00003 1.84322 199 O 9 dx2y2 Ryd( 4d) 0.00000 7.05262 200 O 9 dz2 Ryd( 3d) 0.00644 2.33542 201 O 9 dz2 Ryd( 4d) 0.00003 7.27621 202 H 10 S Val( 1S) 0.81701 0.21230 203 H 10 S Ryd( 2S) 0.00350 0.50816 204 H 10 S Ryd( 3S) 0.00018 2.49156 205 H 10 px Ryd( 2p) 0.00025 2.10652 206 H 10 py Ryd( 2p) 0.00023 2.99851 207 H 10 pz Ryd( 2p) 0.00013 2.85692 208 H 11 S Val( 1S) 0.82756 0.18913 209 H 11 S Ryd( 2S) 0.00124 1.24898 210 H 11 S Ryd( 3S) 0.00014 2.12730 211 H 11 px Ryd( 2p) 0.00021 2.06438 212 H 11 py Ryd( 2p) 0.00036 2.95162 213 H 11 pz Ryd( 2p) 0.00014 2.79173 214 H 12 S Val( 1S) 0.82319 0.19310 215 H 12 S Ryd( 2S) 0.00080 1.17644 216 H 12 S Ryd( 3S) 0.00014 2.18388 217 H 12 px Ryd( 2p) 0.00026 2.07771 218 H 12 py Ryd( 2p) 0.00005 2.68934 219 H 12 pz Ryd( 2p) 0.00044 3.02967 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 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom O 9 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.35337 1.99914 4.32448 0.02975 6.35337 C 2 -0.22134 1.99915 4.20018 0.02200 6.22134 C 3 -0.32883 1.99906 4.30293 0.02683 6.32883 C 4 0.37615 1.99905 3.58962 0.03518 5.62385 C 5 -0.32883 1.99906 4.30293 0.02683 6.32883 C 6 -0.22134 1.99915 4.20018 0.02200 6.22134 H 7 0.17034 0.00000 0.82756 0.00211 0.82966 H 8 0.17869 0.00000 0.81701 0.00430 0.82131 O 9 -0.79564 1.99979 6.77092 0.02492 8.79564 H 10 0.17869 0.00000 0.81701 0.00430 0.82131 H 11 0.17034 0.00000 0.82756 0.00211 0.82966 H 12 0.17513 0.00000 0.82319 0.00168 0.82487 ======================================================================= * Total * -1.00000 13.99440 35.80357 0.20202 50.00000 Natural Population -------------------------------------------------------- Core 13.99440 ( 99.9600% of 14) Valence 35.80357 ( 99.4544% of 36) Natural Minimal Basis 49.79798 ( 99.5960% of 50) Natural Rydberg Basis 0.20202 ( 0.4040% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.94)2p( 3.39)3p( 0.02)4p( 0.01) C 2 [core]2S( 0.94)2p( 3.26)4p( 0.01) C 3 [core]2S( 0.97)2p( 3.33)4p( 0.02) C 4 [core]2S( 0.82)2p( 2.77)4p( 0.02) C 5 [core]2S( 0.97)2p( 3.33)4p( 0.02) C 6 [core]2S( 0.94)2p( 3.26)4p( 0.01) H 7 1S( 0.83) H 8 1S( 0.82) O 9 [core]2S( 1.71)2p( 5.06)3p( 0.01)3d( 0.02) H 10 1S( 0.82) H 11 1S( 0.83) H 12 1S( 0.82) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 47.03869 2.96131 7 13 0 5 3 3 0.52 2(2) 1.90 47.03869 2.96131 7 13 0 5 3 3 0.52 3(1) 1.80 47.03869 2.96131 7 13 0 5 3 3 0.52 4(2) 1.80 47.03869 2.96131 7 13 0 5 3 3 0.52 5(1) 1.70 48.26925 1.73075 7 15 0 3 1 3 0.52 6(2) 1.70 48.39296 1.60704 7 15 0 3 1 3 0.38 7(3) 1.70 48.26925 1.73075 7 15 0 3 1 3 0.52 8(4) 1.70 48.26925 1.73075 7 15 0 3 1 3 0.52 9(5) 1.70 48.39296 1.60704 7 15 0 3 1 3 0.38 10(1) 1.60 48.03337 1.96663 7 14 0 4 1 3 0.42 11(2) 1.60 48.03337 1.96663 7 14 0 4 1 3 0.42 12(1) 1.50 48.03337 1.96663 7 14 0 4 1 3 0.42 13(2) 1.50 48.31274 1.68726 7 15 0 3 0 3 0.52 14(3) 1.50 48.03337 1.96663 7 14 0 4 1 3 0.42 15(4) 1.50 48.31274 1.68726 7 15 0 3 0 3 0.52 16(5) 1.50 48.03337 1.96663 7 14 0 4 1 3 0.42 17(6) 1.50 48.31274 1.68726 7 15 0 3 0 3 0.52 18(7) 1.50 48.03337 1.96663 7 14 0 4 1 3 0.42 19(8) 1.50 48.31274 1.68726 7 15 0 3 0 3 0.52 20(9) 1.50 48.03337 1.96663 7 14 0 4 1 3 0.42 21(1) 1.70 48.39296 1.60704 7 15 0 3 1 3 0.38 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 13.99442 ( 99.960% of 14) Valence Lewis 34.39854 ( 95.552% of 36) ================== ============================ Total Lewis 48.39296 ( 96.786% of 50) ----------------------------------------------------- Valence non-Lewis 1.48374 ( 2.967% of 50) Rydberg non-Lewis 0.12331 ( 0.247% of 50) ================== ============================ Total non-Lewis 1.60704 ( 3.214% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97700) BD ( 1) C 1 - C 2 ( 49.81%) 0.7058* C 1 s( 35.62%)p 1.80( 64.26%)d 0.00( 0.12%) 0.0001 0.5967 -0.0119 -0.0005 0.0002 0.0000 0.0000 0.0000 0.0000 -0.7051 0.0493 0.0025 -0.0015 0.3773 0.0165 -0.0163 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0149 -0.0113 -0.0255 -0.0022 0.0128 -0.0070 ( 50.19%) 0.7085* C 2 s( 36.15%)p 1.76( 63.74%)d 0.00( 0.11%) 0.0001 0.6011 -0.0129 -0.0013 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6652 -0.0007 0.0125 0.0027 -0.4392 0.0435 -0.0001 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.0096 -0.0287 0.0034 0.0033 -0.0051 2. (1.97700) BD ( 1) C 1 - C 6 ( 49.81%) 0.7058* C 1 s( 35.62%)p 1.80( 64.26%)d 0.00( 0.12%) 0.0001 0.5967 -0.0119 -0.0005 0.0002 0.0000 0.0000 0.0000 0.0000 0.7051 -0.0493 -0.0025 0.0015 0.3773 0.0165 -0.0163 0.0022 0.0000 0.0000 0.0000 0.0000 0.0149 0.0113 -0.0255 -0.0022 0.0128 -0.0070 ( 50.19%) 0.7085* C 6 s( 36.15%)p 1.76( 63.74%)d 0.00( 0.11%) 0.0001 0.6011 -0.0129 -0.0013 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6652 0.0007 -0.0125 -0.0027 -0.4392 0.0435 -0.0001 0.0014 0.0000 0.0000 0.0000 0.0000 0.0131 0.0096 -0.0287 0.0034 0.0033 -0.0051 3. (1.98054) BD ( 1) C 1 - H 12 ( 58.85%) 0.7671* C 1 s( 28.63%)p 2.49( 71.33%)d 0.00( 0.04%) 0.0004 -0.5347 -0.0203 -0.0010 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8446 0.0027 -0.0059 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0026 -0.0012 -0.0122 -0.0152 ( 41.15%) 0.6415* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0004 -0.0009 0.0000 0.0000 -0.0213 4. (1.97921) BD ( 1) C 2 - C 3 ( 50.59%) 0.7112* C 2 s( 36.91%)p 1.71( 62.98%)d 0.00( 0.12%) 0.0000 0.6074 -0.0098 0.0006 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0257 0.0380 0.0087 0.0021 0.7918 -0.0235 0.0112 0.0031 0.0000 0.0000 0.0000 0.0000 0.0061 -0.0026 -0.0154 0.0101 0.0269 0.0068 ( 49.41%) 0.7030* C 3 s( 37.24%)p 1.68( 62.64%)d 0.00( 0.11%) -0.0001 0.6096 -0.0296 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0082 0.0302 -0.0133 0.0020 -0.7901 0.0318 0.0073 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0044 0.0002 -0.0107 0.0062 0.0298 0.0083 5. (1.79486) BD ( 2) C 2 - C 3 ( 47.00%) 0.6855* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0330 -0.0188 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 0.0004 0.0123 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 53.00%) 0.7280* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0302 0.0234 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.0005 -0.0129 -0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.97893) BD ( 1) C 2 - H 11 ( 58.66%) 0.7659* C 2 s( 26.83%)p 2.73( 73.12%)d 0.00( 0.04%) 0.0004 -0.5176 -0.0204 -0.0009 0.0005 0.0000 0.0000 0.0000 0.0000 0.7444 0.0122 0.0025 -0.0016 0.4206 0.0080 -0.0004 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0127 -0.0105 0.0083 0.0082 0.0048 0.0022 ( 41.34%) 0.6430* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0018 -0.0007 0.0000 -0.0191 -0.0099 7. (1.97667) BD ( 1) C 3 - C 4 ( 50.94%) 0.7138* C 3 s( 34.71%)p 1.88( 65.17%)d 0.00( 0.13%) 0.0000 0.5890 0.0094 0.0029 0.0013 0.0000 0.0000 0.0000 0.0000 0.6714 0.0059 -0.0160 0.0033 0.4465 -0.0351 0.0014 0.0005 0.0000 0.0000 0.0000 0.0000 0.0159 0.0088 -0.0303 0.0018 -0.0013 -0.0027 ( 49.06%) 0.7004* C 4 s( 34.32%)p 1.91( 65.63%)d 0.00( 0.05%) 0.0000 0.5857 0.0134 -0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 -0.7067 0.0126 0.0040 0.0021 -0.3948 -0.0246 0.0124 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0178 -0.0037 -0.0128 -0.0019 -0.0036 -0.0006 8. (1.98047) BD ( 1) C 3 - H 10 ( 59.17%) 0.7692* C 3 s( 27.94%)p 2.58( 71.99%)d 0.00( 0.06%) 0.0004 -0.5284 -0.0126 0.0062 0.0010 0.0000 0.0000 0.0000 0.0000 0.7401 -0.0043 -0.0120 -0.0027 -0.4147 0.0082 0.0049 0.0041 0.0000 0.0000 0.0000 0.0000 0.0136 0.0094 0.0180 0.0025 0.0035 0.0031 ( 40.83%) 0.6390* H 10 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0025 -0.0010 0.0000 -0.0134 0.0090 9. (1.97667) BD ( 1) C 4 - C 5 ( 49.06%) 0.7004* C 4 s( 34.32%)p 1.91( 65.63%)d 0.00( 0.05%) 0.0000 0.5857 0.0134 -0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 0.7067 -0.0126 -0.0040 -0.0021 -0.3948 -0.0246 0.0124 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0178 0.0037 -0.0128 -0.0019 -0.0036 -0.0006 ( 50.94%) 0.7138* C 5 s( 34.71%)p 1.88( 65.17%)d 0.00( 0.13%) 0.0000 0.5890 0.0094 0.0029 0.0013 0.0000 0.0000 0.0000 0.0000 -0.6714 -0.0059 0.0160 -0.0033 0.4465 -0.0351 0.0014 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0088 -0.0303 0.0018 -0.0013 -0.0027 10. (1.99395) BD ( 1) C 4 - O 9 ( 36.19%) 0.6016* C 4 s( 31.07%)p 2.22( 68.85%)d 0.00( 0.08%) -0.0000 0.5562 -0.0365 0.0012 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8274 -0.0615 -0.0115 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0033 -0.0055 0.0275 -0.0068 ( 63.81%) 0.7988* O 9 s( 38.71%)p 1.57( 60.89%)d 0.01( 0.40%) 0.0000 0.6220 -0.0120 -0.0054 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.7799 0.0253 0.0036 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0017 -0.0002 0.0630 0.0046 11. (1.98592) BD ( 2) C 4 - O 9 ( 24.45%) 0.4945* C 4 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0418 0.0222 0.0180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0366 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 75.55%) 0.8692* O 9 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0147 0.0060 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0501 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.97921) BD ( 1) C 5 - C 6 ( 49.41%) 0.7030* C 5 s( 37.24%)p 1.68( 62.64%)d 0.00( 0.11%) -0.0001 0.6096 -0.0296 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 -0.0302 0.0133 -0.0020 -0.7901 0.0318 0.0073 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0044 -0.0002 -0.0107 0.0062 0.0298 0.0083 ( 50.59%) 0.7112* C 6 s( 36.91%)p 1.71( 62.98%)d 0.00( 0.12%) 0.0000 0.6074 -0.0098 0.0006 0.0010 0.0000 0.0000 0.0000 0.0000 0.0257 -0.0380 -0.0087 -0.0021 0.7918 -0.0235 0.0112 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0061 0.0026 -0.0154 0.0101 0.0269 0.0068 13. (1.79486) BD ( 2) C 5 - C 6 ( 53.00%) 0.7280* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0302 0.0234 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.0005 -0.0129 -0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 47.00%) 0.6855* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0330 -0.0188 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0042 -0.0004 0.0123 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.98047) BD ( 1) C 5 - H 8 ( 59.17%) 0.7692* C 5 s( 27.94%)p 2.58( 71.99%)d 0.00( 0.06%) -0.0004 0.5284 0.0126 -0.0062 -0.0010 0.0000 0.0000 0.0000 0.0000 0.7401 -0.0043 -0.0120 -0.0027 0.4147 -0.0082 -0.0049 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0136 0.0094 -0.0180 -0.0025 -0.0035 -0.0031 ( 40.83%) 0.6390* H 8 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0025 0.0010 0.0000 -0.0134 -0.0090 15. (1.97893) BD ( 1) C 6 - H 7 ( 58.66%) 0.7659* C 6 s( 26.83%)p 2.73( 73.12%)d 0.00( 0.04%) -0.0004 0.5176 0.0204 0.0009 -0.0005 0.0000 0.0000 0.0000 0.0000 0.7444 0.0122 0.0025 -0.0016 -0.4206 -0.0080 0.0004 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0127 -0.0105 -0.0083 -0.0082 -0.0048 -0.0022 ( 41.34%) 0.6430* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0018 0.0007 0.0000 -0.0191 0.0099 16. (1.99914) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99915) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 18. (1.99906) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 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 19. (1.99905) CR ( 1) C 4 s(100.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 20. (1.99906) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -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. (1.99915) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 22. (1.99979) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 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 0.0003 -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 23. (1.17839) LP ( 1) C 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0528 0.0187 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.97820) LP ( 1) O 9 s( 61.26%)p 0.63( 38.67%)d 0.00( 0.07%) -0.0004 0.7827 0.0061 0.0027 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6218 -0.0061 -0.0023 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0008 0.0004 -0.0257 -0.0005 25. (1.90726) LP ( 2) O 9 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0223 -0.0016 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0505 0.0037 0.0000 0.0000 0.0000 0.0000 26. (0.00672) RY*( 1) C 1 s( 1.38%)p64.01( 88.43%)d 7.38( 10.19%) -0.0000 -0.0209 0.1017 -0.0532 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0177 0.9068 -0.2478 0.0182 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0924 -0.1369 0.1337 -0.2382 27. (0.00553) RY*( 2) C 1 s( 0.00%)p 1.00( 94.19%)d 0.06( 5.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0538 0.9545 0.1519 0.0691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2390 0.0316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (0.00222) RY*( 3) C 1 s( 0.00%)p 1.00( 98.50%)d 0.02( 1.50%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0625 0.9170 -0.2745 -0.2545 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1049 -0.0634 -0.0000 0.0000 0.0000 -0.0000 29. (0.00098) RY*( 4) C 1 s( 0.00%)p 1.00( 72.84%)d 0.37( 27.16%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 0.1028 0.8072 -0.2572 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3517 -0.3846 -0.0000 0.0000 0.0000 -0.0000 30. (0.00059) RY*( 5) C 1 s( 64.62%)p 0.04( 2.90%)d 0.50( 32.48%) 0.0000 0.0102 0.8000 -0.0774 -0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0207 0.0326 -0.0746 -0.1482 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0897 0.0009 -0.5180 0.2200 31. (0.00031) RY*( 6) C 1 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 0.3772 0.9261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (0.00024) RY*( 7) C 1 s( 45.55%)p 0.28( 12.88%)d 0.91( 41.57%) -0.0000 -0.0021 0.4438 0.5081 0.0191 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0102 -0.2763 -0.1890 -0.1287 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.1669 -0.2006 0.4838 -0.3370 33. (0.00015) RY*( 8) C 1 s( 0.00%)p 1.00( 55.09%)d 0.82( 44.91%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0241 -0.3464 -0.5133 -0.4084 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3717 -0.5576 -0.0000 0.0000 -0.0000 0.0000 34. (0.00010) RY*( 9) C 1 s( 17.96%)p 0.53( 9.49%)d 4.04( 72.55%) -0.0000 -0.0255 -0.1534 0.3942 -0.0042 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0296 0.0236 -0.3002 0.0582 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.8118 -0.0082 -0.1986 -0.1641 35. (0.00004) RY*(10) C 1 s( 0.00%)p 1.00( 5.48%)d17.24( 94.52%) 36. (0.00004) RY*(11) C 1 s( 33.00%)p 0.41( 13.58%)d 1.62( 53.42%) 37. (0.00003) RY*(12) C 1 s( 20.14%)p 3.71( 74.70%)d 0.26( 5.15%) 38. (0.00001) RY*(13) C 1 s( 0.00%)p 1.00( 68.16%)d 0.47( 31.84%) 39. (0.00002) RY*(14) C 1 s( 0.00%)p 1.00( 13.34%)d 6.49( 86.66%) 40. (0.00000) RY*(15) C 1 s( 87.44%)p 0.12( 10.85%)d 0.02( 1.71%) 41. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 1.72%)d57.09( 98.28%) 42. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 97.50%)d 0.03( 2.50%) 43. (0.00000) RY*(18) C 1 s( 4.14%)p19.77( 81.91%)d 3.36( 13.94%) 44. (0.00000) RY*(19) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(20) C 1 s( 15.46%)p 0.14( 2.11%)d 5.33( 82.44%) 46. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00( 93.26%)d 0.07( 6.74%) 47. (0.00000) RY*(22) C 1 s( 10.43%)p 0.31( 3.23%)d 8.27( 86.33%) 48. (0.00701) RY*( 1) C 2 s( 0.86%)p99.99( 90.26%)d10.31( 8.88%) -0.0000 0.0198 -0.0253 0.0871 -0.0022 -0.0000 -0.0000 -0.0000 -0.0000 0.0242 -0.8521 -0.0295 -0.0114 0.0182 -0.4054 -0.0840 -0.0562 -0.0000 -0.0000 -0.0000 -0.0000 -0.0385 0.2222 0.0564 -0.1103 0.0669 -0.1346 49. (0.00236) RY*( 2) C 2 s( 1.00%)p98.31( 98.35%)d 0.65( 0.65%) -0.0000 0.0025 0.0984 -0.0143 -0.0102 0.0000 0.0000 0.0000 0.0000 -0.0221 -0.4086 -0.1238 0.0737 0.0425 0.8398 0.2448 -0.1685 0.0000 0.0000 0.0000 0.0000 0.0057 -0.0114 0.0705 -0.0304 0.0173 0.0127 50. (0.00133) RY*( 3) C 2 s( 0.00%)p 1.00( 82.44%)d 0.21( 17.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0358 0.8646 -0.2574 0.0962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3174 -0.0579 0.1088 0.2443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (0.00082) RY*( 4) C 2 s( 64.08%)p 0.10( 6.34%)d 0.46( 29.58%) -0.0000 0.0083 0.7996 0.0050 0.0369 0.0000 0.0000 0.0000 0.0000 0.0218 0.1118 0.0103 -0.1929 0.0016 -0.0463 0.0750 0.0729 0.0000 0.0000 0.0000 0.0000 -0.3205 0.3378 0.2321 -0.0865 0.0959 0.0917 52. (0.00072) RY*( 5) C 2 s( 0.00%)p 1.00( 6.66%)d14.01( 93.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0049 -0.1083 0.2153 0.0922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1721 -0.5366 0.6980 0.3586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (0.00050) RY*( 6) C 2 s( 11.92%)p 2.20( 26.21%)d 5.19( 61.87%) -0.0000 -0.0010 0.0712 0.3359 0.0367 0.0000 0.0000 0.0000 0.0000 0.0108 -0.1379 0.0225 -0.1405 -0.0022 -0.1098 0.4114 0.2033 0.0000 0.0000 0.0000 0.0000 0.2524 0.0222 -0.1775 0.2699 -0.3752 0.5562 54. (0.00023) RY*( 7) C 2 s( 4.47%)p10.65( 47.65%)d10.70( 47.88%) 0.0000 0.0112 -0.0677 0.1992 -0.0189 0.0000 0.0000 0.0000 0.0000 0.0056 0.0617 0.5087 0.2106 -0.0044 -0.0912 0.2267 -0.3314 0.0000 0.0000 0.0000 0.0000 0.0302 -0.1462 0.4841 -0.4264 -0.1642 0.1157 55. (0.00012) RY*( 8) C 2 s( 31.91%)p 0.11( 3.49%)d 2.02( 64.60%) 0.0000 -0.0109 -0.2989 0.4790 -0.0139 -0.0000 -0.0000 -0.0000 -0.0000 -0.0255 0.0381 0.0186 0.0033 -0.0074 0.0387 0.1670 0.0545 -0.0000 -0.0000 -0.0000 -0.0000 -0.7394 -0.0282 -0.1565 0.0367 0.2606 0.0688 56. (0.00009) RY*( 9) C 2 s( 24.12%)p 1.46( 35.24%)d 1.68( 40.64%) 57. (0.00007) RY*(10) C 2 s( 10.36%)p 5.23( 54.16%)d 3.43( 35.48%) 58. (0.00006) RY*(11) C 2 s( 0.00%)p 1.00( 32.45%)d 2.08( 67.55%) 59. (0.00004) RY*(12) C 2 s( 3.14%)p 7.97( 25.01%)d22.90( 71.85%) 60. (0.00001) RY*(13) C 2 s( 13.91%)p 4.25( 59.16%)d 1.94( 26.93%) 61. (0.00000) RY*(14) C 2 s( 0.00%)p 1.00( 2.06%)d47.53( 97.94%) 62. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 37.98%)d 1.63( 62.02%) 63. (0.00000) RY*(16) C 2 s( 81.63%)p 0.04( 2.96%)d 0.19( 15.41%) 64. (0.00001) RY*(17) C 2 s( 42.78%)p 0.38( 16.24%)d 0.96( 40.98%) 65. (0.00001) RY*(18) C 2 s( 2.02%)p35.84( 72.21%)d12.79( 25.77%) 66. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00( 95.49%)d 0.05( 4.51%) 67. (0.00000) RY*(20) C 2 s( 3.96%)p 2.30( 9.10%)d21.94( 86.94%) 68. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 42.94%)d 1.33( 57.06%) 69. (0.00001) RY*(22) C 2 s( 3.95%)p13.63( 53.78%)d10.72( 42.28%) 70. (0.00620) RY*( 1) C 3 s( 4.81%)p17.91( 86.16%)d 1.88( 9.03%) 0.0000 -0.0180 0.2117 0.0543 -0.0054 0.0000 0.0000 0.0000 0.0000 -0.0162 0.6346 -0.1891 0.0147 -0.0222 -0.6439 0.0090 0.0864 0.0000 0.0000 0.0000 0.0000 -0.1175 0.2403 0.0163 0.0313 -0.0995 0.0873 71. (0.00319) RY*( 2) C 3 s( 2.38%)p40.12( 95.50%)d 0.89( 2.12%) 0.0000 0.0154 0.1520 0.0061 -0.0205 -0.0000 -0.0000 -0.0000 -0.0000 -0.0073 -0.6390 0.2458 -0.0695 -0.0506 -0.6732 0.1212 0.1052 -0.0000 -0.0000 -0.0000 -0.0000 0.0523 -0.1103 -0.0369 0.0205 -0.0622 0.0251 72. (0.00310) RY*( 3) C 3 s( 0.00%)p 1.00( 96.88%)d 0.03( 3.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0313 0.9727 0.1185 0.0873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0407 -0.0104 -0.0045 0.1715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. (0.00131) RY*( 4) C 3 s( 79.94%)p 0.17( 13.81%)d 0.08( 6.26%) 0.0000 0.0090 0.8917 0.0639 0.0098 0.0000 0.0000 0.0000 0.0000 0.0102 0.0330 0.1485 -0.0684 -0.0272 0.2374 -0.2246 0.0510 0.0000 0.0000 0.0000 0.0000 0.0593 -0.1204 -0.0707 -0.0576 -0.1515 -0.1154 74. (0.00066) RY*( 5) C 3 s( 1.00%)p14.14( 14.09%)d85.22( 84.91%) -0.0000 -0.0016 0.0914 -0.0331 0.0226 0.0000 0.0000 0.0000 0.0000 -0.0110 0.1898 -0.0430 0.0821 0.0100 -0.0771 0.2904 0.0757 0.0000 0.0000 0.0000 0.0000 0.6605 -0.3380 0.2975 -0.1297 0.4365 -0.0524 75. (0.00042) RY*( 6) C 3 s( 0.00%)p 1.00( 9.15%)d 9.93( 90.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 -0.0905 -0.2723 0.0955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8052 -0.1899 -0.1565 0.4468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. (0.00030) RY*( 7) C 3 s( 2.24%)p20.74( 46.46%)d22.90( 51.30%) -0.0000 -0.0115 0.1459 -0.0260 0.0174 0.0000 0.0000 0.0000 0.0000 -0.0058 -0.1530 -0.1012 0.5014 0.0036 0.0534 0.1025 0.4075 0.0000 0.0000 0.0000 0.0000 -0.1713 0.3809 -0.1998 0.0483 0.4708 -0.2733 77. (0.00021) RY*( 8) C 3 s( 0.00%)p 1.00( 8.93%)d10.20( 91.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 -0.0906 0.2831 -0.0304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1367 0.3481 0.8073 0.3449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. (0.00016) RY*( 9) C 3 s( 29.70%)p 1.56( 46.29%)d 0.81( 24.01%) 0.0000 0.0041 -0.1716 0.5032 -0.1198 -0.0000 -0.0000 -0.0000 -0.0000 -0.0083 -0.0462 0.0432 -0.2841 0.0013 -0.0847 -0.5892 0.1543 -0.0000 -0.0000 -0.0000 -0.0000 0.2079 0.2330 0.0854 -0.2247 0.2274 -0.1818 79. (0.00005) RY*(10) C 3 s( 4.00%)p 2.45( 9.80%)d21.54( 86.20%) 80. (0.00001) RY*(11) C 3 s( 2.00%)p 9.09( 18.14%)d40.02( 79.86%) 81. (0.00001) RY*(12) C 3 s( 7.76%)p 1.55( 12.04%)d10.33( 80.19%) 82. (0.00001) RY*(13) C 3 s( 4.56%)p17.07( 77.94%)d 3.83( 17.50%) 83. (0.00002) RY*(14) C 3 s( 14.60%)p 1.99( 29.12%)d 3.86( 56.28%) 84. (0.00000) RY*(15) C 3 s( 88.89%)p 0.04( 3.93%)d 0.08( 7.18%) 85. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 1.86%)d52.63( 98.14%) 86. (0.00001) RY*(17) C 3 s( 1.20%)p78.92( 94.97%)d 3.18( 3.82%) 87. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 59.60%)d 0.68( 40.40%) 88. (0.00000) RY*(19) C 3 s( 0.00%)p 1.00( 98.96%)d 0.01( 1.04%) 89. (0.00001) RY*(20) C 3 s( 0.38%)p39.09( 14.98%)d99.99( 84.63%) 90. (0.00001) RY*(21) C 3 s( 56.64%)p 0.65( 36.97%)d 0.11( 6.39%) 91. (0.00000) RY*(22) C 3 s( 0.00%)p 1.00( 24.64%)d 3.06( 75.36%) 92. (0.01464) RY*( 1) C 4 s( 6.59%)p13.99( 92.24%)d 0.18( 1.17%) -0.0000 0.0618 0.2490 0.0029 -0.0103 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0373 0.9582 -0.0521 -0.0075 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0181 -0.0125 0.0921 0.0524 93. (0.00500) RY*( 2) C 4 s( 0.00%)p 1.00( 86.42%)d 0.16( 13.58%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0257 0.9159 0.0592 -0.1453 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.3505 -0.1138 -0.0000 -0.0000 0.0000 0.0000 94. (0.00329) RY*( 3) C 4 s( 0.00%)p 1.00( 12.62%)d 6.92( 87.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0486 0.2640 0.0174 0.2321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9212 0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. (0.00167) RY*( 4) C 4 s( 0.00%)p 1.00( 39.10%)d 1.56( 60.90%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0155 -0.3733 0.4642 -0.1895 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7603 -0.1758 -0.0000 -0.0000 0.0000 0.0000 96. (0.00154) RY*( 5) C 4 s( 61.47%)p 0.14( 8.43%)d 0.49( 30.10%) 0.0000 -0.0017 0.7837 0.0176 -0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0381 -0.1711 0.1564 -0.1707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0661 0.4575 -0.2820 0.0881 97. (0.00071) RY*( 6) C 4 s( 6.75%)p 1.49( 10.03%)d12.33( 83.22%) 0.0000 0.0005 0.2181 0.1331 0.0468 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0064 0.0010 -0.2553 0.1873 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0638 -0.2136 -0.2676 -0.8431 98. (0.00036) RY*( 7) C 4 s( 0.00%)p 1.00( 88.75%)d 0.13( 11.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0338 0.7506 0.5675 0.0304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2696 0.1996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. (0.00023) RY*( 8) C 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 0.8880 -0.4598 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. (0.00017) RY*( 9) C 4 s( 0.00%)p 1.00( 32.14%)d 2.11( 67.86%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 0.0938 0.3161 0.4612 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1550 0.8090 -0.0000 -0.0000 0.0000 0.0000 101. (0.00014) RY*(10) C 4 s( 16.20%)p 0.45( 7.29%)d 4.72( 76.52%) 0.0000 -0.0185 0.3563 -0.0553 -0.1778 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0183 -0.0933 0.2399 0.0791 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.5624 -0.6353 0.0428 0.2085 102. (0.00008) RY*(11) C 4 s( 19.64%)p 0.29( 5.74%)d 3.80( 74.62%) 103. (0.00003) RY*(12) C 4 s( 66.31%)p 0.24( 15.94%)d 0.27( 17.75%) 104. (0.00001) RY*(13) C 4 s( 3.46%)p21.07( 72.88%)d 6.84( 23.66%) 105. (0.00002) RY*(14) C 4 s( 0.00%)p 1.00( 71.85%)d 0.39( 28.15%) 106. (0.00000) RY*(15) C 4 s( 0.00%)p 1.00( 70.55%)d 0.42( 29.45%) 107. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 5.57%)d16.96( 94.43%) 108. (0.00000) RY*(17) C 4 s( 0.00%)p 1.00( 95.35%)d 0.05( 4.65%) 109. (0.00000) RY*(18) C 4 s( 92.24%)p 0.01( 0.58%)d 0.08( 7.18%) 110. (0.00000) RY*(19) C 4 s( 12.19%)p 0.96( 11.70%)d 6.24( 76.11%) 111. (0.00000) RY*(20) C 4 s( 0.00%)p 1.00( 97.85%)d 0.02( 2.15%) 112. (0.00001) RY*(21) C 4 s( 15.43%)p 4.86( 75.01%)d 0.62( 9.56%) 113. (0.00000) RY*(22) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 114. (0.00620) RY*( 1) C 5 s( 4.81%)p17.91( 86.16%)d 1.88( 9.03%) -0.0000 -0.0180 0.2117 0.0543 -0.0054 -0.0000 -0.0000 -0.0000 -0.0000 0.0162 -0.6346 0.1891 -0.0147 -0.0222 -0.6439 0.0090 0.0864 -0.0000 -0.0000 -0.0000 -0.0000 0.1175 -0.2403 0.0163 0.0313 -0.0995 0.0873 115. (0.00319) RY*( 2) C 5 s( 2.38%)p40.12( 95.50%)d 0.89( 2.12%) 0.0000 0.0154 0.1520 0.0061 -0.0205 -0.0000 -0.0000 -0.0000 -0.0000 0.0073 0.6390 -0.2458 0.0695 -0.0506 -0.6732 0.1212 0.1052 -0.0000 -0.0000 -0.0000 -0.0000 -0.0523 0.1103 -0.0369 0.0205 -0.0622 0.0251 116. (0.00310) RY*( 3) C 5 s( 0.00%)p 1.00( 96.88%)d 0.03( 3.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0313 0.9727 0.1185 0.0873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0407 0.0104 -0.0045 0.1715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. (0.00131) RY*( 4) C 5 s( 79.94%)p 0.17( 13.81%)d 0.08( 6.26%) -0.0000 0.0090 0.8917 0.0639 0.0098 0.0000 0.0000 0.0000 0.0000 -0.0102 -0.0330 -0.1485 0.0684 -0.0272 0.2374 -0.2246 0.0510 0.0000 0.0000 0.0000 0.0000 -0.0593 0.1204 -0.0707 -0.0576 -0.1515 -0.1154 118. (0.00066) RY*( 5) C 5 s( 1.00%)p14.14( 14.09%)d85.22( 84.91%) 0.0000 -0.0016 0.0914 -0.0331 0.0226 -0.0000 -0.0000 -0.0000 -0.0000 0.0110 -0.1898 0.0430 -0.0821 0.0100 -0.0771 0.2904 0.0757 -0.0000 -0.0000 -0.0000 -0.0000 -0.6605 0.3380 0.2975 -0.1297 0.4365 -0.0524 119. (0.00042) RY*( 6) C 5 s( 0.00%)p 1.00( 9.15%)d 9.93( 90.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0044 0.0905 0.2723 -0.0955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8052 -0.1899 0.1565 -0.4468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00030) RY*( 7) C 5 s( 2.24%)p20.74( 46.46%)d22.90( 51.30%) -0.0000 -0.0115 0.1459 -0.0260 0.0174 0.0000 0.0000 0.0000 0.0000 0.0058 0.1530 0.1012 -0.5014 0.0036 0.0534 0.1025 0.4075 0.0000 0.0000 0.0000 0.0000 0.1713 -0.3809 -0.1998 0.0483 0.4708 -0.2733 121. (0.00021) RY*( 8) C 5 s( 0.00%)p 1.00( 8.93%)d10.20( 91.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 -0.0906 0.2831 -0.0304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1367 -0.3481 0.8073 0.3449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 122. (0.00016) RY*( 9) C 5 s( 29.70%)p 1.56( 46.29%)d 0.81( 24.01%) 0.0000 0.0041 -0.1716 0.5032 -0.1198 -0.0000 -0.0000 -0.0000 -0.0000 0.0083 0.0462 -0.0432 0.2841 0.0013 -0.0847 -0.5892 0.1543 -0.0000 -0.0000 -0.0000 -0.0000 -0.2079 -0.2330 0.0854 -0.2247 0.2274 -0.1818 123. (0.00005) RY*(10) C 5 s( 4.00%)p 2.45( 9.80%)d21.54( 86.20%) 124. (0.00001) RY*(11) C 5 s( 2.00%)p 9.09( 18.14%)d40.02( 79.86%) 125. (0.00001) RY*(12) C 5 s( 7.76%)p 1.55( 12.04%)d10.33( 80.19%) 126. (0.00001) RY*(13) C 5 s( 4.56%)p17.07( 77.94%)d 3.83( 17.50%) 127. (0.00002) RY*(14) C 5 s( 14.60%)p 1.99( 29.12%)d 3.86( 56.28%) 128. (0.00000) RY*(15) C 5 s( 88.89%)p 0.04( 3.93%)d 0.08( 7.18%) 129. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 1.86%)d52.63( 98.14%) 130. (0.00001) RY*(17) C 5 s( 1.20%)p78.92( 94.97%)d 3.18( 3.82%) 131. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 59.60%)d 0.68( 40.40%) 132. (0.00000) RY*(19) C 5 s( 0.00%)p 1.00( 98.96%)d 0.01( 1.04%) 133. (0.00001) RY*(20) C 5 s( 0.38%)p39.09( 14.98%)d99.99( 84.63%) 134. (0.00001) RY*(21) C 5 s( 56.64%)p 0.65( 36.97%)d 0.11( 6.39%) 135. (0.00000) RY*(22) C 5 s( 0.00%)p 1.00( 24.64%)d 3.06( 75.36%) 136. (0.00701) RY*( 1) C 6 s( 0.86%)p99.99( 90.26%)d10.31( 8.88%) -0.0000 0.0198 -0.0253 0.0871 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.0242 0.8521 0.0295 0.0114 0.0182 -0.4054 -0.0840 -0.0562 0.0000 0.0000 0.0000 0.0000 0.0385 -0.2222 0.0564 -0.1103 0.0669 -0.1346 137. (0.00236) RY*( 2) C 6 s( 1.00%)p98.31( 98.35%)d 0.65( 0.65%) -0.0000 0.0025 0.0984 -0.0143 -0.0102 0.0000 0.0000 0.0000 0.0000 0.0221 0.4086 0.1238 -0.0737 0.0425 0.8398 0.2448 -0.1685 0.0000 0.0000 0.0000 0.0000 -0.0057 0.0114 0.0705 -0.0304 0.0173 0.0127 138. (0.00133) RY*( 3) C 6 s( 0.00%)p 1.00( 82.44%)d 0.21( 17.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0358 0.8646 -0.2574 0.0962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3174 0.0579 0.1088 0.2443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 139. (0.00082) RY*( 4) C 6 s( 64.08%)p 0.10( 6.34%)d 0.46( 29.58%) -0.0000 0.0083 0.7996 0.0050 0.0369 0.0000 0.0000 0.0000 0.0000 -0.0218 -0.1118 -0.0103 0.1929 0.0016 -0.0463 0.0750 0.0729 0.0000 0.0000 0.0000 0.0000 0.3205 -0.3378 0.2321 -0.0865 0.0959 0.0917 140. (0.00072) RY*( 5) C 6 s( 0.00%)p 1.00( 6.66%)d14.01( 93.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0049 -0.1083 0.2153 0.0922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1721 0.5366 0.6980 0.3586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 141. (0.00050) RY*( 6) C 6 s( 11.92%)p 2.20( 26.21%)d 5.19( 61.87%) -0.0000 -0.0010 0.0712 0.3359 0.0367 0.0000 0.0000 0.0000 0.0000 -0.0108 0.1379 -0.0225 0.1405 -0.0022 -0.1098 0.4114 0.2033 0.0000 0.0000 0.0000 0.0000 -0.2524 -0.0222 -0.1775 0.2699 -0.3752 0.5562 142. (0.00023) RY*( 7) C 6 s( 4.47%)p10.65( 47.65%)d10.70( 47.88%) 0.0000 0.0112 -0.0677 0.1992 -0.0189 -0.0000 -0.0000 -0.0000 -0.0000 -0.0056 -0.0617 -0.5087 -0.2106 -0.0044 -0.0912 0.2267 -0.3314 -0.0000 -0.0000 -0.0000 -0.0000 -0.0302 0.1462 0.4841 -0.4264 -0.1642 0.1157 143. (0.00012) RY*( 8) C 6 s( 31.91%)p 0.11( 3.49%)d 2.02( 64.60%) 0.0000 -0.0109 -0.2989 0.4790 -0.0139 0.0000 0.0000 0.0000 0.0000 0.0255 -0.0381 -0.0186 -0.0033 -0.0074 0.0387 0.1670 0.0545 0.0000 0.0000 0.0000 0.0000 0.7394 0.0282 -0.1565 0.0367 0.2606 0.0688 144. (0.00009) RY*( 9) C 6 s( 24.12%)p 1.46( 35.24%)d 1.68( 40.64%) 145. (0.00007) RY*(10) C 6 s( 10.36%)p 5.23( 54.16%)d 3.43( 35.48%) 146. (0.00006) RY*(11) C 6 s( 0.00%)p 1.00( 32.45%)d 2.08( 67.55%) 147. (0.00004) RY*(12) C 6 s( 3.14%)p 7.97( 25.01%)d22.90( 71.85%) 148. (0.00001) RY*(13) C 6 s( 13.91%)p 4.25( 59.16%)d 1.94( 26.93%) 149. (0.00000) RY*(14) C 6 s( 0.00%)p 1.00( 2.06%)d47.53( 97.94%) 150. (0.00000) RY*(15) C 6 s( 0.00%)p 1.00( 37.98%)d 1.63( 62.02%) 151. (0.00000) RY*(16) C 6 s( 81.63%)p 0.04( 2.96%)d 0.19( 15.41%) 152. (0.00001) RY*(17) C 6 s( 42.78%)p 0.38( 16.24%)d 0.96( 40.98%) 153. (0.00001) RY*(18) C 6 s( 2.02%)p35.84( 72.21%)d12.79( 25.77%) 154. (0.00000) RY*(19) C 6 s( 0.00%)p 1.00( 95.49%)d 0.05( 4.51%) 155. (0.00000) RY*(20) C 6 s( 3.96%)p 2.30( 9.10%)d21.94( 86.94%) 156. (0.00000) RY*(21) C 6 s( 0.00%)p 1.00( 42.94%)d 1.33( 57.06%) 157. (0.00001) RY*(22) C 6 s( 3.95%)p13.63( 53.78%)d10.72( 42.28%) 158. (0.00125) RY*( 1) H 7 s( 99.89%)p 0.00( 0.11%) 0.0017 0.9994 -0.0010 0.0000 -0.0179 -0.0284 159. (0.00021) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 160. (0.00015) RY*( 3) H 7 s( 98.58%)p 0.01( 1.42%) 0.0018 0.0015 0.9929 0.0000 0.1074 -0.0516 161. (0.00006) RY*( 4) H 7 s( 0.34%)p99.99( 99.66%) 162. (0.00004) RY*( 5) H 7 s( 1.24%)p79.89( 98.76%) 163. (0.00351) RY*( 1) H 8 s( 99.92%)p 0.00( 0.08%) 0.0028 0.9996 -0.0004 0.0000 0.0271 -0.0076 164. (0.00025) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 165. (0.00020) RY*( 3) H 8 s( 89.78%)p 0.11( 10.22%) 0.0041 -0.0043 0.9475 0.0000 0.2353 0.2163 166. (0.00007) RY*( 4) H 8 s( 2.00%)p49.09( 98.00%) 167. (0.00005) RY*( 5) H 8 s( 8.33%)p11.01( 91.67%) 168. (0.00465) RY*( 1) O 9 s( 0.00%)p 1.00( 98.97%)d 0.01( 1.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0226 0.9937 -0.0391 -0.0145 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 0.1014 0.0000 -0.0000 0.0000 0.0000 169. (0.00178) RY*( 2) O 9 s( 0.00%)p 1.00( 97.60%)d 0.02( 2.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0186 0.9872 0.0074 0.0324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0774 0.1341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 170. (0.00053) RY*( 3) O 9 s( 44.09%)p 1.22( 53.94%)d 0.04( 1.98%) -0.0000 -0.0067 0.5888 -0.3068 -0.0079 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0146 0.5451 0.4875 0.0665 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0904 0.0210 0.0907 -0.0540 171. (0.00017) RY*( 4) O 9 s( 36.44%)p 1.51( 55.13%)d 0.23( 8.42%) 0.0000 0.0146 0.5505 -0.2474 0.0054 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0417 -0.7374 0.0381 0.0661 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0644 0.0067 -0.2827 0.0111 172. (0.00010) RY*( 5) O 9 s( 0.00%)p 1.00( 13.72%)d 6.29( 86.28%) 173. (0.00009) RY*( 6) O 9 s( 30.67%)p 1.16( 35.71%)d 1.10( 33.62%) 174. (0.00004) RY*( 7) O 9 s( 16.78%)p 1.33( 22.32%)d 3.63( 60.91%) 175. (0.00005) RY*( 8) O 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 176. (0.00001) RY*( 9) O 9 s( 0.00%)p 1.00( 86.09%)d 0.16( 13.91%) 177. (0.00001) RY*(10) O 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 178. (0.00000) RY*(11) O 9 s( 22.18%)p 2.76( 61.12%)d 0.75( 16.70%) 179. (0.00000) RY*(12) O 9 s( 16.77%)p 4.24( 71.08%)d 0.73( 12.16%) 180. (0.00000) RY*(13) O 9 s( 99.84%)p 0.00( 0.11%)d 0.00( 0.05%) 181. (0.00000) RY*(14) O 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 182. (0.00000) RY*(15) O 9 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 183. (0.00000) RY*(16) O 9 s( 0.00%)p 1.00( 1.79%)d54.91( 98.21%) 184. (0.00000) RY*(17) O 9 s( 0.00%)p 1.00(100.00%) 185. (0.00000) RY*(18) O 9 s( 0.00%)p 1.00( 1.63%)d60.29( 98.37%) 186. (0.00000) RY*(19) O 9 s( 32.90%)p 0.01( 0.41%)d 2.03( 66.69%) 187. (0.00000) RY*(20) O 9 s( 0.31%)p 0.50( 0.15%)d99.99( 99.54%) 188. (0.00000) RY*(21) O 9 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 189. (0.00000) RY*(22) O 9 s( 0.05%)p 9.35( 0.47%)d99.99( 99.48%) 190. (0.00351) RY*( 1) H 10 s( 99.92%)p 0.00( 0.08%) 0.0028 0.9996 -0.0004 0.0000 -0.0271 -0.0076 191. (0.00025) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 192. (0.00020) RY*( 3) H 10 s( 89.78%)p 0.11( 10.22%) 0.0041 -0.0043 0.9475 0.0000 -0.2353 0.2163 193. (0.00007) RY*( 4) H 10 s( 2.00%)p49.09( 98.00%) 194. (0.00005) RY*( 5) H 10 s( 8.33%)p11.01( 91.67%) 195. (0.00125) RY*( 1) H 11 s( 99.89%)p 0.00( 0.11%) 0.0017 0.9994 -0.0010 0.0000 0.0179 -0.0284 196. (0.00021) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 197. (0.00015) RY*( 3) H 11 s( 98.58%)p 0.01( 1.42%) 0.0018 0.0015 0.9929 0.0000 -0.1074 -0.0516 198. (0.00006) RY*( 4) H 11 s( 0.34%)p99.99( 99.66%) 199. (0.00004) RY*( 5) H 11 s( 1.24%)p79.89( 98.76%) 200. (0.00081) RY*( 1) H 12 s( 99.30%)p 0.01( 0.70%) 0.0021 0.9965 0.0017 0.0000 -0.0000 -0.0835 201. (0.00026) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 202. (0.00014) RY*( 3) H 12 s( 97.39%)p 0.03( 2.61%) 0.0025 -0.0152 0.9867 0.0000 0.0000 -0.1616 203. (0.00005) RY*( 4) H 12 s( 0.00%)p 1.00(100.00%) 204. (0.00003) RY*( 5) H 12 s( 3.35%)p28.82( 96.65%) 205. (0.01776) BD*( 1) C 1 - C 2 ( 50.19%) 0.7085* C 1 s( 35.62%)p 1.80( 64.26%)d 0.00( 0.12%) 0.0001 0.5967 -0.0119 -0.0005 0.0002 0.0000 0.0000 0.0000 0.0000 -0.7051 0.0493 0.0025 -0.0015 0.3773 0.0165 -0.0163 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0149 -0.0113 -0.0255 -0.0022 0.0128 -0.0070 ( 49.81%) -0.7058* C 2 s( 36.15%)p 1.76( 63.74%)d 0.00( 0.11%) 0.0001 0.6011 -0.0129 -0.0013 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6652 -0.0007 0.0125 0.0027 -0.4392 0.0435 -0.0001 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.0096 -0.0287 0.0034 0.0033 -0.0051 206. (0.01776) BD*( 1) C 1 - C 6 ( 50.19%) 0.7085* C 1 s( 35.62%)p 1.80( 64.26%)d 0.00( 0.12%) 0.0001 0.5967 -0.0119 -0.0005 0.0002 0.0000 0.0000 0.0000 0.0000 0.7051 -0.0493 -0.0025 0.0015 0.3773 0.0165 -0.0163 0.0022 0.0000 0.0000 0.0000 0.0000 0.0149 0.0113 -0.0255 -0.0022 0.0128 -0.0070 ( 49.81%) -0.7058* C 6 s( 36.15%)p 1.76( 63.74%)d 0.00( 0.11%) 0.0001 0.6011 -0.0129 -0.0013 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6652 0.0007 -0.0125 -0.0027 -0.4392 0.0435 -0.0001 0.0014 0.0000 0.0000 0.0000 0.0000 0.0131 0.0096 -0.0287 0.0034 0.0033 -0.0051 207. (0.01465) BD*( 1) C 1 - H 12 ( 41.15%) 0.6415* C 1 s( 28.63%)p 2.49( 71.33%)d 0.00( 0.04%) -0.0004 0.5347 0.0203 0.0010 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.8446 -0.0027 0.0059 0.0031 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0026 0.0012 0.0122 0.0152 ( 58.85%) -0.7671* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0004 0.0009 -0.0000 -0.0000 0.0213 208. (0.01593) BD*( 1) C 2 - C 3 ( 49.41%) 0.7030* C 2 s( 36.91%)p 1.71( 62.98%)d 0.00( 0.12%) -0.0000 -0.6074 0.0098 -0.0006 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0257 -0.0380 -0.0087 -0.0021 -0.7918 0.0235 -0.0112 -0.0031 -0.0000 -0.0000 -0.0000 -0.0000 -0.0061 0.0026 0.0154 -0.0101 -0.0269 -0.0068 ( 50.59%) -0.7112* C 3 s( 37.24%)p 1.68( 62.64%)d 0.00( 0.11%) 0.0001 -0.6096 0.0296 -0.0025 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0082 -0.0302 0.0133 -0.0020 0.7901 -0.0318 -0.0073 0.0027 -0.0000 -0.0000 -0.0000 -0.0000 0.0044 -0.0002 0.0107 -0.0062 -0.0298 -0.0083 209. (0.35335) BD*( 2) C 2 - C 3 ( 53.00%) 0.7280* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0330 -0.0188 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 0.0004 0.0123 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 47.00%) -0.6855* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0302 0.0234 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.0005 -0.0129 -0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 210. (0.01684) BD*( 1) C 2 - H 11 ( 41.34%) 0.6430* C 2 s( 26.83%)p 2.73( 73.12%)d 0.00( 0.04%) -0.0004 0.5176 0.0204 0.0009 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.7444 -0.0122 -0.0025 0.0016 -0.4206 -0.0080 0.0004 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0127 0.0105 -0.0083 -0.0082 -0.0048 -0.0022 ( 58.66%) -0.7659* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0018 0.0007 -0.0000 0.0191 0.0099 211. (0.05269) BD*( 1) C 3 - C 4 ( 49.06%) 0.7004* C 3 s( 34.71%)p 1.88( 65.17%)d 0.00( 0.13%) -0.0000 -0.5890 -0.0094 -0.0029 -0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.6714 -0.0059 0.0160 -0.0033 -0.4465 0.0351 -0.0014 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0159 -0.0088 0.0303 -0.0018 0.0013 0.0027 ( 50.94%) -0.7138* C 4 s( 34.32%)p 1.91( 65.63%)d 0.00( 0.05%) -0.0000 -0.5857 -0.0134 0.0006 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.7067 -0.0126 -0.0040 -0.0021 0.3948 0.0246 -0.0124 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0178 0.0037 0.0128 0.0019 0.0036 0.0006 212. (0.01449) BD*( 1) C 3 - H 10 ( 40.83%) 0.6390* C 3 s( 27.94%)p 2.58( 71.99%)d 0.00( 0.06%) -0.0004 0.5284 0.0126 -0.0062 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.7401 0.0043 0.0120 0.0027 0.4147 -0.0082 -0.0049 -0.0041 -0.0000 -0.0000 -0.0000 -0.0000 -0.0136 -0.0094 -0.0180 -0.0025 -0.0035 -0.0031 ( 59.17%) -0.7692* H 10 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0025 0.0010 -0.0000 0.0134 -0.0090 213. (0.05269) BD*( 1) C 4 - C 5 ( 50.94%) 0.7138* C 4 s( 34.32%)p 1.91( 65.63%)d 0.00( 0.05%) 0.0000 0.5857 0.0134 -0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 0.7067 -0.0126 -0.0040 -0.0021 -0.3948 -0.0246 0.0124 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0178 0.0037 -0.0128 -0.0019 -0.0036 -0.0006 ( 49.06%) -0.7004* C 5 s( 34.71%)p 1.88( 65.17%)d 0.00( 0.13%) 0.0000 0.5890 0.0094 0.0029 0.0013 0.0000 0.0000 0.0000 0.0000 -0.6714 -0.0059 0.0160 -0.0033 0.4465 -0.0351 0.0014 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0088 -0.0303 0.0018 -0.0013 -0.0027 214. (0.01209) BD*( 1) C 4 - O 9 ( 63.81%) 0.7988* C 4 s( 31.07%)p 2.22( 68.85%)d 0.00( 0.08%) -0.0000 0.5562 -0.0365 0.0012 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8274 -0.0615 -0.0115 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0033 -0.0055 0.0275 -0.0068 ( 36.19%) -0.6016* O 9 s( 38.71%)p 1.57( 60.89%)d 0.01( 0.40%) 0.0000 0.6220 -0.0120 -0.0054 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.7799 0.0253 0.0036 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0017 -0.0002 0.0630 0.0046 215. (0.51486) BD*( 2) C 4 - O 9 ( 75.55%) 0.8692* C 4 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0418 0.0222 0.0180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0366 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 24.45%) -0.4945* O 9 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0147 0.0060 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0501 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 216. (0.01593) BD*( 1) C 5 - C 6 ( 50.59%) 0.7112* C 5 s( 37.24%)p 1.68( 62.64%)d 0.00( 0.11%) -0.0001 0.6096 -0.0296 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 -0.0302 0.0133 -0.0020 -0.7901 0.0318 0.0073 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0044 -0.0002 -0.0107 0.0062 0.0298 0.0083 ( 49.41%) -0.7030* C 6 s( 36.91%)p 1.71( 62.98%)d 0.00( 0.12%) 0.0000 0.6074 -0.0098 0.0006 0.0010 0.0000 0.0000 0.0000 0.0000 0.0257 -0.0380 -0.0087 -0.0021 0.7918 -0.0235 0.0112 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0061 0.0026 -0.0154 0.0101 0.0269 0.0068 217. (0.35335) BD*( 2) C 5 - C 6 ( 47.00%) 0.6855* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9991 -0.0302 -0.0234 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0077 0.0005 0.0129 0.0076 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 53.00%) -0.7280* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9991 -0.0330 0.0188 -0.0012 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0042 0.0004 -0.0123 -0.0094 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 218. (0.01449) BD*( 1) C 5 - H 8 ( 40.83%) 0.6390* C 5 s( 27.94%)p 2.58( 71.99%)d 0.00( 0.06%) 0.0004 -0.5284 -0.0126 0.0062 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.7401 0.0043 0.0120 0.0027 -0.4147 0.0082 0.0049 0.0041 -0.0000 -0.0000 -0.0000 -0.0000 -0.0136 -0.0094 0.0180 0.0025 0.0035 0.0031 ( 59.17%) -0.7692* H 8 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0025 -0.0010 -0.0000 0.0134 0.0090 219. (0.01684) BD*( 1) C 6 - H 7 ( 41.34%) 0.6430* C 6 s( 26.83%)p 2.73( 73.12%)d 0.00( 0.04%) 0.0004 -0.5176 -0.0204 -0.0009 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.7444 -0.0122 -0.0025 0.0016 0.4206 0.0080 -0.0004 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0127 0.0105 0.0083 0.0082 0.0048 0.0022 ( 58.66%) -0.7659* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0018 -0.0007 -0.0000 0.0191 -0.0099 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 58.8 270.0 59.9 270.0 1.1 120.1 90.0 1.1 2. BD ( 1) C 1 - C 6 58.8 90.0 59.9 90.0 1.1 120.1 270.0 1.1 4. BD ( 1) C 2 - C 3 0.5 270.0 1.7 90.0 2.2 -- -- -- 5. BD ( 2) C 2 - C 3 0.5 270.0 90.0 0.0 90.0 90.0 0.0 90.0 7. BD ( 1) C 3 - C 4 56.9 90.0 58.1 90.0 1.2 120.6 270.0 2.4 8. BD ( 1) C 3 - H 10 60.0 270.0 61.1 270.0 1.1 -- -- -- 9. BD ( 1) C 4 - C 5 123.1 90.0 120.6 90.0 2.4 58.1 270.0 1.2 11. BD ( 2) C 4 - O 9 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 12. BD ( 1) C 5 - C 6 179.5 270.0 -- -- -- 1.7 270.0 2.2 13. BD ( 2) C 5 - C 6 179.5 270.0 90.0 0.0 90.0 90.0 0.0 90.0 14. BD ( 1) C 5 - H 8 60.0 90.0 61.1 90.0 1.1 -- -- -- 23. LP ( 1) C 1 -- -- 90.0 0.0 -- -- -- -- 24. LP ( 1) O 9 -- -- 0.0 0.0 -- -- -- -- 25. LP ( 2) O 9 -- -- 90.0 90.0 -- -- -- -- 209. BD*( 2) C 2 - C 3 0.5 270.0 90.0 0.0 90.0 90.0 0.0 90.0 215. BD*( 2) C 4 - O 9 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 217. BD*( 2) C 5 - C 6 179.5 270.0 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 / 70. RY*( 1) C 3 0.65 2.03 0.032 1. BD ( 1) C 1 - C 2 / 71. RY*( 2) C 3 2.20 1.60 0.053 1. BD ( 1) C 1 - C 2 /136. RY*( 1) C 6 1.21 1.88 0.043 1. BD ( 1) C 1 - C 2 /137. RY*( 2) C 6 1.31 1.91 0.045 1. BD ( 1) C 1 - C 2 /206. BD*( 1) C 1 - C 6 2.89 1.25 0.054 1. BD ( 1) C 1 - C 2 /207. BD*( 1) C 1 - H 12 1.15 1.11 0.032 1. BD ( 1) C 1 - C 2 /208. BD*( 1) C 2 - C 3 3.15 1.28 0.057 1. BD ( 1) C 1 - C 2 /210. BD*( 1) C 2 - H 11 0.92 1.10 0.029 1. BD ( 1) C 1 - C 2 /212. BD*( 1) C 3 - H 10 2.68 1.12 0.049 1. BD ( 1) C 1 - C 2 /219. BD*( 1) C 6 - H 7 2.90 1.10 0.051 2. BD ( 1) C 1 - C 6 / 48. RY*( 1) C 2 1.21 1.88 0.043 2. BD ( 1) C 1 - C 6 / 49. RY*( 2) C 2 1.31 1.91 0.045 2. BD ( 1) C 1 - C 6 /114. RY*( 1) C 5 0.65 2.03 0.032 2. BD ( 1) C 1 - C 6 /115. RY*( 2) C 5 2.20 1.60 0.053 2. BD ( 1) C 1 - C 6 /205. BD*( 1) C 1 - C 2 2.89 1.25 0.054 2. BD ( 1) C 1 - C 6 /207. BD*( 1) C 1 - H 12 1.15 1.11 0.032 2. BD ( 1) C 1 - C 6 /210. BD*( 1) C 2 - H 11 2.90 1.10 0.051 2. BD ( 1) C 1 - C 6 /216. BD*( 1) C 5 - C 6 3.15 1.28 0.057 2. BD ( 1) C 1 - C 6 /218. BD*( 1) C 5 - H 8 2.68 1.12 0.049 2. BD ( 1) C 1 - C 6 /219. BD*( 1) C 6 - H 7 0.92 1.10 0.029 3. BD ( 1) C 1 - H 12 / 48. RY*( 1) C 2 1.64 1.71 0.047 3. BD ( 1) C 1 - H 12 /136. RY*( 1) C 6 1.64 1.71 0.047 3. BD ( 1) C 1 - H 12 /205. BD*( 1) C 1 - C 2 0.67 1.08 0.024 3. BD ( 1) C 1 - H 12 /206. BD*( 1) C 1 - C 6 0.67 1.08 0.024 3. BD ( 1) C 1 - H 12 /208. BD*( 1) C 2 - C 3 3.72 1.11 0.057 3. BD ( 1) C 1 - H 12 /216. BD*( 1) C 5 - C 6 3.72 1.11 0.057 4. BD ( 1) C 2 - C 3 / 26. RY*( 1) C 1 1.27 1.96 0.045 4. BD ( 1) C 2 - C 3 / 28. RY*( 3) C 1 1.26 1.97 0.045 4. BD ( 1) C 2 - C 3 / 93. RY*( 2) C 4 1.50 2.49 0.055 4. BD ( 1) C 2 - C 3 / 95. RY*( 4) C 4 0.52 3.01 0.036 4. BD ( 1) C 2 - C 3 /205. BD*( 1) C 1 - C 2 3.31 1.26 0.058 4. BD ( 1) C 2 - C 3 /207. BD*( 1) C 1 - H 12 2.71 1.12 0.049 4. BD ( 1) C 2 - C 3 /210. BD*( 1) C 2 - H 11 1.00 1.11 0.030 4. BD ( 1) C 2 - C 3 /211. BD*( 1) C 3 - C 4 1.81 1.22 0.042 4. BD ( 1) C 2 - C 3 /212. BD*( 1) C 3 - H 10 1.16 1.13 0.032 4. BD ( 1) C 2 - C 3 /214. BD*( 1) C 4 - O 9 2.75 1.27 0.053 5. BD ( 2) C 2 - C 3 / 23. LP ( 1) C 1 31.27 0.13 0.081 5. BD ( 2) C 2 - C 3 / 27. RY*( 2) C 1 1.99 0.54 0.031 5. BD ( 2) C 2 - C 3 /209. BD*( 2) C 2 - C 3 0.69 0.28 0.013 5. BD ( 2) C 2 - C 3 /215. BD*( 2) C 4 - O 9 23.10 0.28 0.079 6. BD ( 1) C 2 - H 11 / 26. RY*( 1) C 1 1.63 1.78 0.048 6. BD ( 1) C 2 - H 11 / 70. RY*( 1) C 3 2.25 1.87 0.058 6. BD ( 1) C 2 - H 11 /195. RY*( 1) H 11 0.51 1.60 0.026 6. BD ( 1) C 2 - H 11 /200. RY*( 1) H 12 0.52 1.59 0.026 6. BD ( 1) C 2 - H 11 /206. BD*( 1) C 1 - C 6 3.76 1.08 0.057 6. BD ( 1) C 2 - H 11 /208. BD*( 1) C 2 - C 3 0.62 1.11 0.023 6. BD ( 1) C 2 - H 11 /211. BD*( 1) C 3 - C 4 4.04 1.04 0.058 7. BD ( 1) C 3 - C 4 / 48. RY*( 1) C 2 1.16 1.83 0.041 7. BD ( 1) C 3 - C 4 / 49. RY*( 2) C 2 1.43 1.87 0.046 7. BD ( 1) C 3 - C 4 /114. RY*( 1) C 5 1.22 1.99 0.044 7. BD ( 1) C 3 - C 4 /168. RY*( 1) O 9 1.04 1.29 0.033 7. BD ( 1) C 3 - C 4 /208. BD*( 1) C 2 - C 3 2.75 1.24 0.052 7. BD ( 1) C 3 - C 4 /210. BD*( 1) C 2 - H 11 2.76 1.06 0.048 7. BD ( 1) C 3 - C 4 /212. BD*( 1) C 3 - H 10 0.55 1.08 0.022 7. BD ( 1) C 3 - C 4 /213. BD*( 1) C 4 - C 5 1.63 1.16 0.039 7. BD ( 1) C 3 - C 4 /214. BD*( 1) C 4 - O 9 1.11 1.21 0.033 7. BD ( 1) C 3 - C 4 /218. BD*( 1) C 5 - H 8 2.52 1.08 0.047 8. BD ( 1) C 3 - H 10 / 48. RY*( 1) C 2 0.88 1.69 0.035 8. BD ( 1) C 3 - H 10 / 92. RY*( 1) C 4 0.84 1.62 0.033 8. BD ( 1) C 3 - H 10 /205. BD*( 1) C 1 - C 2 4.60 1.07 0.063 8. BD ( 1) C 3 - H 10 /208. BD*( 1) C 2 - C 3 0.75 1.10 0.026 8. BD ( 1) C 3 - H 10 /210. BD*( 1) C 2 - H 11 0.51 0.92 0.019 8. BD ( 1) C 3 - H 10 /213. BD*( 1) C 4 - C 5 3.23 1.02 0.052 9. BD ( 1) C 4 - C 5 / 70. RY*( 1) C 3 1.22 1.99 0.044 9. BD ( 1) C 4 - C 5 /136. RY*( 1) C 6 1.16 1.83 0.041 9. BD ( 1) C 4 - C 5 /137. RY*( 2) C 6 1.43 1.87 0.046 9. BD ( 1) C 4 - C 5 /168. RY*( 1) O 9 1.04 1.29 0.033 9. BD ( 1) C 4 - C 5 /211. BD*( 1) C 3 - C 4 1.63 1.16 0.039 9. BD ( 1) C 4 - C 5 /212. BD*( 1) C 3 - H 10 2.52 1.08 0.047 9. BD ( 1) C 4 - C 5 /214. BD*( 1) C 4 - O 9 1.11 1.21 0.033 9. BD ( 1) C 4 - C 5 /216. BD*( 1) C 5 - C 6 2.75 1.24 0.052 9. BD ( 1) C 4 - C 5 /218. BD*( 1) C 5 - H 8 0.55 1.08 0.022 9. BD ( 1) C 4 - C 5 /219. BD*( 1) C 6 - H 7 2.76 1.06 0.048 10. BD ( 1) C 4 - O 9 / 92. RY*( 1) C 4 1.31 2.06 0.046 10. BD ( 1) C 4 - O 9 /208. BD*( 1) C 2 - C 3 1.05 1.54 0.036 10. BD ( 1) C 4 - O 9 /211. BD*( 1) C 3 - C 4 1.67 1.46 0.045 10. BD ( 1) C 4 - O 9 /213. BD*( 1) C 4 - C 5 1.67 1.46 0.045 10. BD ( 1) C 4 - O 9 /216. BD*( 1) C 5 - C 6 1.05 1.54 0.036 11. BD ( 2) C 4 - O 9 /209. BD*( 2) C 2 - C 3 4.44 0.34 0.038 11. BD ( 2) C 4 - O 9 /215. BD*( 2) C 4 - O 9 1.88 0.34 0.026 11. BD ( 2) C 4 - O 9 /217. BD*( 2) C 5 - C 6 4.44 0.34 0.038 12. BD ( 1) C 5 - C 6 / 26. RY*( 1) C 1 1.27 1.96 0.045 12. BD ( 1) C 5 - C 6 / 28. RY*( 3) C 1 1.26 1.97 0.045 12. BD ( 1) C 5 - C 6 / 93. RY*( 2) C 4 1.50 2.49 0.055 12. BD ( 1) C 5 - C 6 / 95. RY*( 4) C 4 0.52 3.01 0.036 12. BD ( 1) C 5 - C 6 /206. BD*( 1) C 1 - C 6 3.31 1.26 0.058 12. BD ( 1) C 5 - C 6 /207. BD*( 1) C 1 - H 12 2.71 1.12 0.049 12. BD ( 1) C 5 - C 6 /213. BD*( 1) C 4 - C 5 1.81 1.22 0.042 12. BD ( 1) C 5 - C 6 /214. BD*( 1) C 4 - O 9 2.75 1.27 0.053 12. BD ( 1) C 5 - C 6 /218. BD*( 1) C 5 - H 8 1.16 1.13 0.032 12. BD ( 1) C 5 - C 6 /219. BD*( 1) C 6 - H 7 1.00 1.11 0.030 13. BD ( 2) C 5 - C 6 / 23. LP ( 1) C 1 31.27 0.13 0.081 13. BD ( 2) C 5 - C 6 / 27. RY*( 2) C 1 1.99 0.54 0.031 13. BD ( 2) C 5 - C 6 /215. BD*( 2) C 4 - O 9 23.10 0.28 0.079 13. BD ( 2) C 5 - C 6 /217. BD*( 2) C 5 - C 6 0.69 0.28 0.013 14. BD ( 1) C 5 - H 8 / 92. RY*( 1) C 4 0.84 1.62 0.033 14. BD ( 1) C 5 - H 8 /136. RY*( 1) C 6 0.88 1.69 0.035 14. BD ( 1) C 5 - H 8 /206. BD*( 1) C 1 - C 6 4.60 1.07 0.063 14. BD ( 1) C 5 - H 8 /211. BD*( 1) C 3 - C 4 3.23 1.02 0.052 14. BD ( 1) C 5 - H 8 /216. BD*( 1) C 5 - C 6 0.75 1.10 0.026 14. BD ( 1) C 5 - H 8 /219. BD*( 1) C 6 - H 7 0.51 0.92 0.019 15. BD ( 1) C 6 - H 7 / 26. RY*( 1) C 1 1.63 1.78 0.048 15. BD ( 1) C 6 - H 7 /114. RY*( 1) C 5 2.25 1.87 0.058 15. BD ( 1) C 6 - H 7 /158. RY*( 1) H 7 0.51 1.60 0.026 15. BD ( 1) C 6 - H 7 /200. RY*( 1) H 12 0.52 1.59 0.026 15. BD ( 1) C 6 - H 7 /205. BD*( 1) C 1 - C 2 3.76 1.08 0.057 15. BD ( 1) C 6 - H 7 /213. BD*( 1) C 4 - C 5 4.04 1.04 0.058 15. BD ( 1) C 6 - H 7 /216. BD*( 1) C 5 - C 6 0.62 1.11 0.023 16. CR ( 1) C 1 / 49. RY*( 2) C 2 1.25 11.25 0.106 16. CR ( 1) C 1 /137. RY*( 2) C 6 1.25 11.25 0.106 16. CR ( 1) C 1 /208. BD*( 1) C 2 - C 3 0.79 10.61 0.082 16. CR ( 1) C 1 /216. BD*( 1) C 5 - C 6 0.79 10.61 0.082 17. CR ( 1) C 2 / 28. RY*( 3) C 1 1.34 11.30 0.110 17. CR ( 1) C 2 / 70. RY*( 1) C 3 0.76 11.38 0.083 17. CR ( 1) C 2 / 71. RY*( 2) C 3 1.33 10.94 0.108 17. CR ( 1) C 2 /206. BD*( 1) C 1 - C 6 0.66 10.59 0.075 17. CR ( 1) C 2 /207. BD*( 1) C 1 - H 12 0.51 10.45 0.065 17. CR ( 1) C 2 /211. BD*( 1) C 3 - C 4 0.67 10.55 0.076 18. CR ( 1) C 3 / 49. RY*( 2) C 2 1.88 11.24 0.130 18. CR ( 1) C 3 / 93. RY*( 2) C 4 1.54 11.80 0.121 18. CR ( 1) C 3 /205. BD*( 1) C 1 - C 2 0.95 10.58 0.090 18. CR ( 1) C 3 /213. BD*( 1) C 4 - C 5 0.53 10.53 0.067 18. CR ( 1) C 3 /214. BD*( 1) C 4 - O 9 0.67 10.58 0.075 19. CR ( 1) C 4 / 71. RY*( 2) C 3 1.06 10.98 0.097 19. CR ( 1) C 4 /115. RY*( 2) C 5 1.06 10.98 0.097 19. CR ( 1) C 4 /208. BD*( 1) C 2 - C 3 0.75 10.67 0.080 19. CR ( 1) C 4 /216. BD*( 1) C 5 - C 6 0.75 10.67 0.080 20. CR ( 1) C 5 / 93. RY*( 2) C 4 1.54 11.80 0.121 20. CR ( 1) C 5 /137. RY*( 2) C 6 1.88 11.24 0.130 20. CR ( 1) C 5 /206. BD*( 1) C 1 - C 6 0.95 10.58 0.090 20. CR ( 1) C 5 /211. BD*( 1) C 3 - C 4 0.53 10.53 0.067 20. CR ( 1) C 5 /214. BD*( 1) C 4 - O 9 0.67 10.58 0.075 21. CR ( 1) C 6 / 28. RY*( 3) C 1 1.34 11.30 0.110 21. CR ( 1) C 6 /114. RY*( 1) C 5 0.76 11.38 0.083 21. CR ( 1) C 6 /115. RY*( 2) C 5 1.33 10.94 0.108 21. CR ( 1) C 6 /205. BD*( 1) C 1 - C 2 0.66 10.59 0.075 21. CR ( 1) C 6 /207. BD*( 1) C 1 - H 12 0.51 10.45 0.065 21. CR ( 1) C 6 /213. BD*( 1) C 4 - C 5 0.67 10.55 0.076 22. CR ( 1) O 9 / 92. RY*( 1) C 4 5.15 19.91 0.287 22. CR ( 1) O 9 /211. BD*( 1) C 3 - C 4 0.78 19.32 0.111 22. CR ( 1) O 9 /213. BD*( 1) C 4 - C 5 0.78 19.32 0.111 23. LP ( 1) C 1 / 27. RY*( 2) C 1 2.81 0.40 0.039 23. LP ( 1) C 1 / 42. RY*( 17) C 1 0.90 0.64 0.028 23. LP ( 1) C 1 / 50. RY*( 3) C 2 2.60 0.76 0.052 23. LP ( 1) C 1 / 68. RY*( 21) C 2 0.75 0.99 0.032 23. LP ( 1) C 1 /138. RY*( 3) C 6 2.60 0.76 0.052 23. LP ( 1) C 1 /156. RY*( 21) C 6 0.75 0.99 0.032 23. LP ( 1) C 1 /201. RY*( 2) H 12 0.51 2.03 0.038 23. LP ( 1) C 1 /209. BD*( 2) C 2 - C 3 73.58 0.15 0.108 23. LP ( 1) C 1 /217. BD*( 2) C 5 - C 6 73.58 0.15 0.108 24. LP ( 1) O 9 / 92. RY*( 1) C 4 14.60 1.76 0.143 24. LP ( 1) O 9 /112. RY*( 21) C 4 0.88 3.83 0.052 24. LP ( 1) O 9 /211. BD*( 1) C 3 - C 4 2.47 1.17 0.048 24. LP ( 1) O 9 /213. BD*( 1) C 4 - C 5 2.47 1.17 0.048 25. LP ( 2) O 9 / 93. RY*( 2) C 4 1.09 2.00 0.043 25. LP ( 2) O 9 / 95. RY*( 4) C 4 1.13 2.52 0.049 25. LP ( 2) O 9 /100. RY*( 9) C 4 0.93 2.63 0.045 25. LP ( 2) O 9 /208. BD*( 1) C 2 - C 3 0.52 0.80 0.018 25. LP ( 2) O 9 /211. BD*( 1) C 3 - C 4 16.15 0.73 0.098 25. LP ( 2) O 9 /213. BD*( 1) C 4 - C 5 16.15 0.73 0.098 25. LP ( 2) O 9 /216. BD*( 1) C 5 - C 6 0.52 0.80 0.018 209. BD*( 2) C 2 - C 3 / 27. RY*( 2) C 1 0.80 0.25 0.030 209. BD*( 2) C 2 - C 3 / 72. RY*( 3) C 3 2.76 0.41 0.071 215. BD*( 2) C 4 - O 9 / 94. RY*( 3) C 4 1.68 2.13 0.105 215. BD*( 2) C 4 - O 9 / 98. RY*( 7) C 4 2.61 0.70 0.075 215. BD*( 2) C 4 - O 9 /111. RY*( 20) C 4 1.93 0.58 0.059 215. BD*( 2) C 4 - O 9 /169. RY*( 2) O 9 3.09 0.52 0.070 217. BD*( 2) C 5 - C 6 / 27. RY*( 2) C 1 0.80 0.25 0.030 217. BD*( 2) C 5 - C 6 /116. RY*( 3) C 5 2.76 0.41 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H5O) 1. BD ( 1) C 1 - C 2 1.97700 -0.51698 208(g),219(v),206(g),212(v) 71(v),137(v),136(v),207(g) 210(g),70(v) 2. BD ( 1) C 1 - C 6 1.97700 -0.51698 216(g),210(v),205(g),218(v) 115(v),49(v),48(v),207(g) 219(g),114(v) 3. BD ( 1) C 1 - H 12 1.98054 -0.35028 208(v),216(v),48(v),136(v) 205(g),206(g) 4. BD ( 1) C 2 - C 3 1.97921 -0.52813 205(g),214(v),207(v),211(g) 93(v),26(v),28(v),212(g) 210(g),95(v) 5. BD ( 2) C 2 - C 3 1.79486 -0.08180 23(v),215(v),27(v),209(g) 6. BD ( 1) C 2 - H 11 1.97893 -0.34952 211(v),206(v),70(v),26(v) 208(g),200(r),195(g) 7. BD ( 1) C 3 - C 4 1.97667 -0.47255 210(v),208(g),218(v),213(g) 49(v),114(v),48(v),214(g) 168(v),212(g) 8. BD ( 1) C 3 - H 10 1.98047 -0.33220 205(v),213(v),48(v),92(v) 208(g),210(v) 9. BD ( 1) C 4 - C 5 1.97667 -0.47255 219(v),216(g),212(v),211(g) 137(v),70(v),136(v),214(g) 168(v),218(g) 10. BD ( 1) C 4 - O 9 1.99395 -0.77388 211(g),213(g),92(g),208(v) 216(v) 11. BD ( 2) C 4 - O 9 1.98592 -0.13561 209(v),217(v),215(g) 12. BD ( 1) C 5 - C 6 1.97921 -0.52813 206(g),214(v),207(v),213(g) 93(v),26(v),28(v),218(g) 219(g),95(v) 13. BD ( 2) C 5 - C 6 1.79486 -0.08180 23(v),215(v),27(v),217(g) 14. BD ( 1) C 5 - H 8 1.98047 -0.33220 206(v),211(v),136(v),92(v) 216(g),219(v) 15. BD ( 1) C 6 - H 7 1.97893 -0.34952 213(v),205(v),114(v),26(v) 216(g),200(r),158(g) 16. CR ( 1) C 1 1.99914 -9.84875 49(v),137(v),208(v),216(v) 17. CR ( 1) C 2 1.99915 -9.85977 28(v),71(v),70(v),211(v) 206(v),207(v) 18. CR ( 1) C 3 1.99906 -9.84177 49(v),93(v),205(v),214(v) 213(v) 19. CR ( 1) C 4 1.99905 -9.90480 71(v),115(v),208(v),216(v) 20. CR ( 1) C 5 1.99906 -9.84177 137(v),93(v),206(v),214(v) 211(v) 21. CR ( 1) C 6 1.99915 -9.85977 28(v),115(v),114(v),213(v) 205(v),207(v) 22. CR ( 1) O 9 1.99979 -18.62636 92(v),211(v),213(v) 23. LP ( 1) C 1 1.17839 0.05186 209(v),217(v),27(g),50(v) 138(v),42(g),68(v),156(v) 201(v) 24. LP ( 1) O 9 1.97820 -0.47602 92(v),211(v),213(v),112(v) 25. LP ( 2) O 9 1.90726 -0.03677 211(v),213(v),95(v),93(v) 100(v),208(r),216(r) 26. RY*( 1) C 1 0.00672 1.43130 27. RY*( 2) C 1 0.00553 0.45677 28. RY*( 3) C 1 0.00222 1.44394 29. RY*( 4) C 1 0.00098 0.86646 30. RY*( 5) C 1 0.00059 1.61136 31. RY*( 6) C 1 0.00031 3.55374 32. RY*( 7) C 1 0.00024 1.70076 33. RY*( 8) C 1 0.00015 2.72871 34. RY*( 9) C 1 0.00010 2.00597 35. RY*( 10) C 1 0.00004 3.49617 36. RY*( 11) C 1 0.00004 2.16004 37. RY*( 12) C 1 0.00003 3.05237 38. RY*( 13) C 1 0.00001 2.39964 39. RY*( 14) C 1 0.00002 1.16032 40. RY*( 15) C 1 0.00000 19.38653 41. RY*( 16) C 1 0.00000 3.49855 42. RY*( 17) C 1 0.00000 0.69545 43. RY*( 18) C 1 0.00000 2.72147 44. RY*( 19) C 1 0.00000 1.25732 45. RY*( 20) C 1 0.00000 3.27204 46. RY*( 21) C 1 0.00000 2.83486 47. RY*( 22) C 1 0.00000 3.46989 48. RY*( 1) C 2 0.00701 1.35858 49. RY*( 2) C 2 0.00236 1.39676 50. RY*( 3) C 2 0.00133 0.81280 51. RY*( 4) C 2 0.00082 1.72247 52. RY*( 5) C 2 0.00072 2.43886 53. RY*( 6) C 2 0.00050 1.91051 54. RY*( 7) C 2 0.00023 1.59821 55. RY*( 8) C 2 0.00012 1.95598 56. RY*( 9) C 2 0.00009 4.76373 57. RY*( 10) C 2 0.00007 2.06321 58. RY*( 11) C 2 0.00006 1.87756 59. RY*( 12) C 2 0.00004 3.25453 60. RY*( 13) C 2 0.00001 3.43191 61. RY*( 14) C 2 0.00000 2.69767 62. RY*( 15) C 2 0.00000 1.65886 63. RY*( 16) C 2 0.00000 16.69031 64. RY*( 17) C 2 0.00001 2.09031 65. RY*( 18) C 2 0.00001 3.14919 66. RY*( 19) C 2 0.00000 2.95699 67. RY*( 20) C 2 0.00000 3.59742 68. RY*( 21) C 2 0.00000 1.03724 69. RY*( 22) C 2 0.00001 3.01964 70. RY*( 1) C 3 0.00620 1.51578 71. RY*( 2) C 3 0.00319 1.07975 72. RY*( 3) C 3 0.00310 0.61078 73. RY*( 4) C 3 0.00131 1.14452 74. RY*( 5) C 3 0.00066 2.25155 75. RY*( 6) C 3 0.00042 1.38448 76. RY*( 7) C 3 0.00030 2.91472 77. RY*( 8) C 3 0.00021 2.34526 78. RY*( 9) C 3 0.00016 1.63869 79. RY*( 10) C 3 0.00005 1.98271 80. RY*( 11) C 3 0.00001 3.40638 81. RY*( 12) C 3 0.00001 3.29089 82. RY*( 13) C 3 0.00001 2.86125 83. RY*( 14) C 3 0.00002 4.96274 84. RY*( 15) C 3 0.00000 20.10665 85. RY*( 16) C 3 0.00000 2.53018 86. RY*( 17) C 3 0.00001 1.10435 87. RY*( 18) C 3 0.00000 1.59870 88. RY*( 19) C 3 0.00000 2.93286 89. RY*( 20) C 3 0.00001 3.54660 90. RY*( 21) C 3 0.00001 1.24688 91. RY*( 22) C 3 0.00000 2.19623 92. RY*( 1) C 4 0.01464 1.28605 93. RY*( 2) C 4 0.00500 1.96001 94. RY*( 3) C 4 0.00329 2.32977 95. RY*( 4) C 4 0.00167 2.48541 96. RY*( 5) C 4 0.00154 1.64399 97. RY*( 6) C 4 0.00071 2.24472 98. RY*( 7) C 4 0.00036 0.90343 99. RY*( 8) C 4 0.00023 3.55786 100. RY*( 9) C 4 0.00017 2.59621 101. RY*( 10) C 4 0.00014 3.57557 102. RY*( 11) C 4 0.00008 3.26163 103. RY*( 12) C 4 0.00003 3.62655 104. RY*( 13) C 4 0.00001 1.53251 105. RY*( 14) C 4 0.00002 1.63280 106. RY*( 15) C 4 0.00000 2.49000 107. RY*( 16) C 4 0.00000 2.21308 108. RY*( 17) C 4 0.00000 2.90021 109. RY*( 18) C 4 0.00000 16.84637 110. RY*( 19) C 4 0.00000 3.24330 111. RY*( 20) C 4 0.00000 0.77968 112. RY*( 21) C 4 0.00001 3.35851 113. RY*( 22) C 4 0.00000 1.37037 114. RY*( 1) C 5 0.00620 1.51578 115. RY*( 2) C 5 0.00319 1.07975 116. RY*( 3) C 5 0.00310 0.61078 117. RY*( 4) C 5 0.00131 1.14452 118. RY*( 5) C 5 0.00066 2.25155 119. RY*( 6) C 5 0.00042 1.38448 120. RY*( 7) C 5 0.00030 2.91472 121. RY*( 8) C 5 0.00021 2.34526 122. RY*( 9) C 5 0.00016 1.63869 123. RY*( 10) C 5 0.00005 1.98271 124. RY*( 11) C 5 0.00001 3.40638 125. RY*( 12) C 5 0.00001 3.29089 126. RY*( 13) C 5 0.00001 2.86125 127. RY*( 14) C 5 0.00002 4.96274 128. RY*( 15) C 5 0.00000 20.10665 129. RY*( 16) C 5 0.00000 2.53018 130. RY*( 17) C 5 0.00001 1.10435 131. RY*( 18) C 5 0.00000 1.59870 132. RY*( 19) C 5 0.00000 2.93286 133. RY*( 20) C 5 0.00001 3.54660 134. RY*( 21) C 5 0.00001 1.24688 135. RY*( 22) C 5 0.00000 2.19623 136. RY*( 1) C 6 0.00701 1.35858 137. RY*( 2) C 6 0.00236 1.39676 138. RY*( 3) C 6 0.00133 0.81280 139. RY*( 4) C 6 0.00082 1.72247 140. RY*( 5) C 6 0.00072 2.43886 141. RY*( 6) C 6 0.00050 1.91051 142. RY*( 7) C 6 0.00023 1.59821 143. RY*( 8) C 6 0.00012 1.95598 144. RY*( 9) C 6 0.00009 4.76373 145. RY*( 10) C 6 0.00007 2.06321 146. RY*( 11) C 6 0.00006 1.87756 147. RY*( 12) C 6 0.00004 3.25453 148. RY*( 13) C 6 0.00001 3.43191 149. RY*( 14) C 6 0.00000 2.69767 150. RY*( 15) C 6 0.00000 1.65886 151. RY*( 16) C 6 0.00000 16.69031 152. RY*( 17) C 6 0.00001 2.09031 153. RY*( 18) C 6 0.00001 3.14919 154. RY*( 19) C 6 0.00000 2.95699 155. RY*( 20) C 6 0.00000 3.59742 156. RY*( 21) C 6 0.00000 1.03724 157. RY*( 22) C 6 0.00001 3.01964 158. RY*( 1) H 7 0.00125 1.24769 159. RY*( 2) H 7 0.00021 2.06438 160. RY*( 3) H 7 0.00015 2.17527 161. RY*( 4) H 7 0.00006 2.76964 162. RY*( 5) H 7 0.00004 2.92459 163. RY*( 1) H 8 0.00351 0.51244 164. RY*( 2) H 8 0.00025 2.10652 165. RY*( 3) H 8 0.00020 2.54244 166. RY*( 4) H 8 0.00007 2.85452 167. RY*( 5) H 8 0.00005 2.94297 168. RY*( 1) O 9 0.00465 0.81762 169. RY*( 2) O 9 0.00178 0.71762 170. RY*( 3) O 9 0.00053 1.43951 171. RY*( 4) O 9 0.00017 1.45299 172. RY*( 5) O 9 0.00010 2.92936 173. RY*( 6) O 9 0.00009 2.92796 174. RY*( 7) O 9 0.00004 1.97464 175. RY*( 8) O 9 0.00005 1.96682 176. RY*( 9) O 9 0.00001 1.45645 177. RY*( 10) O 9 0.00001 1.47673 178. RY*( 11) O 9 0.00000 1.93580 179. RY*( 12) O 9 0.00000 4.09843 180. RY*( 13) O 9 0.00000 49.82674 181. RY*( 14) O 9 0.00000 6.86139 182. RY*( 15) O 9 0.00000 2.02105 183. RY*( 16) O 9 0.00000 7.09479 184. RY*( 17) O 9 0.00000 5.06921 185. RY*( 18) O 9 0.00000 6.72105 186. RY*( 19) O 9 0.00000 1.71175 187. RY*( 20) O 9 0.00000 7.02810 188. RY*( 21) O 9 0.00000 5.40065 189. RY*( 22) O 9 0.00000 7.18488 190. RY*( 1) H 10 0.00351 0.51244 191. RY*( 2) H 10 0.00025 2.10652 192. RY*( 3) H 10 0.00020 2.54244 193. RY*( 4) H 10 0.00007 2.85452 194. RY*( 5) H 10 0.00005 2.94297 195. RY*( 1) H 11 0.00125 1.24769 196. RY*( 2) H 11 0.00021 2.06438 197. RY*( 3) H 11 0.00015 2.17527 198. RY*( 4) H 11 0.00006 2.76964 199. RY*( 5) H 11 0.00004 2.92459 200. RY*( 1) H 12 0.00081 1.24339 201. RY*( 2) H 12 0.00026 2.07771 202. RY*( 3) H 12 0.00014 2.25197 203. RY*( 4) H 12 0.00005 2.68934 204. RY*( 5) H 12 0.00003 2.89256 205. BD*( 1) C 1 - C 2 0.01776 0.73435 206. BD*( 1) C 1 - C 6 0.01776 0.73435 207. BD*( 1) C 1 - H 12 0.01465 0.58926 208. BD*( 1) C 2 - C 3 0.01593 0.76378 209. BD*( 2) C 2 - C 3 0.35335 0.20307 217(r),215(v),23(v),72(g) 27(v) 210. BD*( 1) C 2 - H 11 0.01684 0.58598 211. BD*( 1) C 3 - C 4 0.05269 0.69094 212. BD*( 1) C 3 - H 10 0.01449 0.60672 213. BD*( 1) C 4 - C 5 0.05269 0.69094 214. BD*( 1) C 4 - O 9 0.01209 0.73842 215. BD*( 2) C 4 - O 9 0.51486 0.20163 209(v),217(v),169(g),98(g) 111(g),94(g) 216. BD*( 1) C 5 - C 6 0.01593 0.76378 217. BD*( 2) C 5 - C 6 0.35335 0.20307 209(r),215(v),23(v),116(g) 27(v) 218. BD*( 1) C 5 - H 8 0.01449 0.60672 219. BD*( 1) C 6 - H 7 0.01684 0.58598 ------------------------------- Total Lewis 48.39296 ( 96.7859%) Valence non-Lewis 1.48374 ( 2.9675%) Rydberg non-Lewis 0.12331 ( 0.2466%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 -1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C6H5O1(1-)\ESSELMAN\16-Ja n-2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C6H5O( -1) phenoxide\\-1,1\C\C,1,1.400549353\C,2,1.38487564,1,121.6891009\C,3 ,1.443401854,2,122.5613413,1,0.,0\C,4,1.443401854,3,113.8973563,2,0.,0 \C,5,1.38487564,4,122.5613413,3,0.,0\H,6,1.089151352,5,119.069585,4,18 0.,0\H,5,1.086682531,4,116.9594698,3,180.,0\O,4,1.269436,3,123.0513219 ,2,180.,0\H,3,1.086682531,2,120.4791889,1,180.,0\H,2,1.089151352,1,119 .241314,6,180.,0\H,1,1.084821,2,121.1991203,3,180.,0\\Version=ES64L-G1 6RevC.01\State=1-A1\HF=-307.0014436\RMSD=1.783e-09\Dipole=-1.5337763,0 .,-0.9288558\Quadrupole=-5.156001,3.6250529,1.5309481,0.,-6.3949987,0. \PG=C02V [C2(H1C1C1O1),SGV(C4H4)]\\@ The archive entry for this job was punched. I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Job cpu time: 0 days 0 hours 0 minutes 49.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 50.4 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 16 16:51:36 2025.