Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146430/Gau-2718235.inp" -scrdir="/scratch/webmo-1704971/146430/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2718236. 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 3-Aug-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------- C6H6O phenol Cs --------------- Symbolic Z-matrix: Charge = 0 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 O 5 B7 6 A6 1 D5 0 H 8 B8 5 A7 6 D6 0 H 4 B9 5 A8 6 D7 0 H 3 B10 4 A9 5 D8 0 H 2 B11 1 A10 6 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.39284 B2 1.39032 B3 1.39108 B4 1.3933 B5 1.38856 B6 1.08274 B7 1.37002 B8 0.96376 B9 1.08567 B10 1.08361 B11 1.08271 B12 1.08366 A1 119.29193 A2 120.49696 A3 119.74771 A4 120.75006 A5 121.38356 A6 117.37002 A7 109.61689 A8 119.96808 A9 119.35972 A10 120.38578 A11 119.97382 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. D10 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 1.392836 3 6 0 1.212552 0.000000 2.073063 4 6 0 2.414690 0.000000 1.373090 5 6 0 2.403421 0.000000 -0.020164 6 6 0 1.193334 0.000000 -0.709961 7 1 0 1.205306 0.000000 -1.792638 8 8 0 3.553127 0.000000 -0.765227 9 1 0 4.318362 0.000000 -0.179357 10 1 0 3.359566 0.000000 1.907777 11 1 0 1.228653 0.000000 3.156554 12 1 0 -0.933992 0.000000 1.940494 13 1 0 -0.938725 0.000000 -0.541401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392836 0.000000 3 C 2.401640 1.390321 0.000000 4 C 2.777787 2.414770 1.391078 0.000000 5 C 2.403506 2.788010 2.408271 1.393300 0.000000 6 C 1.388557 2.417809 2.783091 2.414707 1.392885 7 H 2.160165 3.405878 3.865708 3.388871 2.139427 8 O 3.634596 4.157156 3.678884 2.422487 1.370016 9 H 4.322085 4.595654 3.836594 2.456432 1.921546 10 H 3.863457 3.398801 2.153367 1.085671 2.152015 11 H 3.387244 2.149487 1.083611 2.141828 3.386977 12 H 2.153569 1.082715 2.150634 3.396412 3.870724 13 H 1.083660 2.149994 3.385767 3.861433 3.382547 6 7 8 9 10 6 C 0.000000 7 H 1.082744 0.000000 8 O 2.360440 2.562780 0.000000 9 H 3.169753 3.506251 0.963757 0.000000 10 H 3.397810 4.281812 2.680004 2.296828 0.000000 11 H 3.866677 4.949248 4.558898 4.546933 2.469865 12 H 3.398592 4.302658 5.239768 5.664008 4.293682 13 H 2.138712 2.482430 4.497425 5.269538 4.947098 11 12 13 11 H 0.000000 12 H 2.481096 0.000000 13 H 4.286304 2.481899 0.000000 Stoichiometry C6H6O Framework group CS[SG(C6H6O)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216726 -1.136715 0.000000 2 6 0 0.021504 -1.851862 -0.000000 3 6 0 -1.184795 -1.160606 -0.000000 4 6 0 -1.201367 0.230373 -0.000000 5 6 0 -0.000000 0.936065 0.000000 6 6 0 1.213245 0.251838 0.000000 7 1 0 2.136167 0.818008 0.000000 8 8 0 0.049042 2.305203 0.000000 9 1 0 -0.846613 2.661054 0.000000 10 1 0 -2.145337 0.766658 -0.000000 11 1 0 -2.122829 -1.703104 -0.000000 12 1 0 0.031102 -2.934534 -0.000000 13 1 0 2.163299 -1.664274 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6883295 2.6254979 1.7963684 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 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 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 177 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.5394215644 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 3.42D-06 NBF= 163 62 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 163 62 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -307.566880933 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16086 -10.23976 -10.18057 -10.17872 -10.17847 Alpha occ. eigenvalues -- -10.17259 -10.17060 -1.07000 -0.85949 -0.75722 Alpha occ. eigenvalues -- -0.74631 -0.63307 -0.61051 -0.55388 -0.50649 Alpha occ. eigenvalues -- -0.47508 -0.44638 -0.43157 -0.41822 -0.39970 Alpha occ. eigenvalues -- -0.36978 -0.34922 -0.34618 -0.26290 -0.23409 Alpha virt. eigenvalues -- -0.02007 -0.00472 -0.00470 0.01029 0.02421 Alpha virt. eigenvalues -- 0.03781 0.04769 0.06184 0.06806 0.07648 Alpha virt. eigenvalues -- 0.08650 0.09147 0.09536 0.12913 0.13045 Alpha virt. eigenvalues -- 0.13495 0.13795 0.13806 0.14286 0.14570 Alpha virt. eigenvalues -- 0.15768 0.17223 0.18334 0.19566 0.19806 Alpha virt. eigenvalues -- 0.20268 0.20559 0.21329 0.21526 0.22747 Alpha virt. eigenvalues -- 0.23437 0.24806 0.25366 0.26075 0.27335 Alpha virt. eigenvalues -- 0.28698 0.30620 0.31632 0.33995 0.34696 Alpha virt. eigenvalues -- 0.35838 0.36244 0.44514 0.47474 0.48122 Alpha virt. eigenvalues -- 0.49695 0.51374 0.51831 0.52469 0.53228 Alpha virt. eigenvalues -- 0.53323 0.54359 0.54613 0.56202 0.58429 Alpha virt. eigenvalues -- 0.60530 0.61576 0.61973 0.63283 0.64077 Alpha virt. eigenvalues -- 0.65399 0.67106 0.68417 0.70161 0.71621 Alpha virt. eigenvalues -- 0.76049 0.76360 0.77200 0.78446 0.80196 Alpha virt. eigenvalues -- 0.81030 0.82067 0.82376 0.83196 0.83856 Alpha virt. eigenvalues -- 0.85529 0.87146 0.87181 0.98683 0.99805 Alpha virt. eigenvalues -- 1.02575 1.06017 1.10079 1.10515 1.13691 Alpha virt. eigenvalues -- 1.15150 1.16248 1.20149 1.22061 1.23294 Alpha virt. eigenvalues -- 1.29567 1.30259 1.30634 1.33019 1.33374 Alpha virt. eigenvalues -- 1.34086 1.34358 1.36310 1.47726 1.49037 Alpha virt. eigenvalues -- 1.50491 1.54121 1.55234 1.55971 1.60587 Alpha virt. eigenvalues -- 1.61324 1.62722 1.64161 1.76419 1.77649 Alpha virt. eigenvalues -- 1.78820 1.80293 1.84934 1.96979 1.98788 Alpha virt. eigenvalues -- 2.01868 2.07810 2.10104 2.19754 2.23380 Alpha virt. eigenvalues -- 2.32456 2.33335 2.35271 2.38334 2.58053 Alpha virt. eigenvalues -- 2.62199 2.62247 2.63847 2.66945 2.68413 Alpha virt. eigenvalues -- 2.73448 2.74087 2.75645 2.77362 2.83709 Alpha virt. eigenvalues -- 2.84050 2.84863 2.85767 2.86855 2.95831 Alpha virt. eigenvalues -- 2.99959 3.04939 3.06392 3.11153 3.12629 Alpha virt. eigenvalues -- 3.12746 3.19610 3.20174 3.25454 3.28955 Alpha virt. eigenvalues -- 3.29093 3.29749 3.29913 3.35604 3.37423 Alpha virt. eigenvalues -- 3.40652 3.41954 3.44298 3.45258 3.54778 Alpha virt. eigenvalues -- 3.56909 3.56988 3.57283 3.59758 3.60022 Alpha virt. eigenvalues -- 3.65573 3.67818 3.74077 3.75259 3.75585 Alpha virt. eigenvalues -- 3.80128 3.81598 3.86948 3.89625 3.93188 Alpha virt. eigenvalues -- 3.93771 3.95907 4.01724 4.06782 4.42638 Alpha virt. eigenvalues -- 4.52905 4.62314 4.79360 4.82184 4.99808 Alpha virt. eigenvalues -- 5.27309 5.55640 5.96237 6.83308 6.94268 Alpha virt. eigenvalues -- 7.02213 7.28096 7.33271 23.60807 23.99702 Alpha virt. eigenvalues -- 23.99920 24.07365 24.10311 24.13177 49.98472 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16086 -10.23976 -10.18057 -10.17872 -10.17847 1 1 C 1S -0.00000 -0.00007 -0.00036 0.56039 0.04114 2 2S 0.00002 0.00004 -0.00019 0.46110 0.03404 3 2PX -0.00005 -0.00010 -0.00023 0.00016 -0.00002 4 2PY 0.00008 0.00021 -0.00003 -0.00006 0.00008 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00007 -0.00112 -0.00122 0.02241 -0.00037 7 3PX 0.00024 0.00079 0.00179 -0.00113 0.00052 8 3PY -0.00032 -0.00166 -0.00000 0.00083 -0.00093 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00728 0.00092 -0.00209 -0.00583 -0.00395 11 4PX 0.00033 -0.00035 0.00342 0.00450 -0.00049 12 4PY -0.00278 -0.00269 0.00095 -0.00275 0.00026 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00727 -0.01989 -0.00774 0.00137 0.03564 15 5PX 0.00521 0.00398 -0.00113 -0.00170 -0.00636 16 5PY 0.00431 -0.00072 -0.00707 0.00285 0.00188 17 5PZ 0.00000 0.00000 0.00000 0.00000 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0.00005 -0.00009 0.00074 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00044 -0.00107 0.02217 -0.00083 -0.00256 61 3PX -0.00038 -0.00077 0.00117 -0.00176 -0.00001 62 3PY 0.00020 -0.00161 0.00044 0.00028 -0.00267 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.00712 0.00099 -0.00620 -0.00140 0.00409 65 4PX -0.00180 0.00025 -0.00377 -0.00377 0.00665 66 4PY -0.00210 -0.00276 -0.00323 0.00107 -0.00081 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.01235 -0.02202 0.00705 -0.01350 0.00448 69 5PX -0.00149 -0.00508 0.00138 0.00050 -0.00081 70 5PY -0.00260 -0.00016 0.00492 -0.00768 0.00456 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 -0.00000 0.00016 -0.00105 0.00014 0.00018 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 -0.00003 0.00010 0.00001 0.00003 0.00011 76 6D-2 -0.00000 0.00007 -0.00002 0.00011 -0.00007 77 7D 0 0.00013 -0.00100 0.00004 -0.00094 0.00091 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00009 0.00119 0.00003 -0.00260 0.00444 81 7D-2 -0.00046 -0.00217 -0.00099 0.00018 0.00090 82 4 C 1S -0.00001 0.00254 0.07753 -0.04075 0.55601 83 2S 0.00004 0.00218 0.06386 -0.03333 0.45744 84 2PX -0.00005 0.00061 -0.00010 0.00015 -0.00017 85 2PY 0.00006 0.00048 -0.00072 -0.00007 0.00029 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00044 0.00047 0.00390 -0.00393 0.02269 88 3PX 0.00020 -0.00223 0.00072 -0.00154 0.00174 89 3PY -0.00029 -0.00194 0.00261 0.00051 -0.00089 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S 0.01041 0.00099 0.00101 -0.00200 -0.01100 92 4PX 0.00715 0.00077 0.00417 0.00146 -0.00780 93 4PY -0.00508 -0.00478 0.00017 0.00009 0.00093 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5S 0.01352 0.00952 0.00085 0.01599 0.00945 96 5PX 0.00306 0.00288 0.00225 0.00011 0.00481 97 5PY -0.00477 -0.00147 0.00268 -0.00622 0.00424 98 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 6D 0 0.00003 0.00004 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0.00005 0.00053 -0.00124 -0.00189 120 4PY 0.01677 0.00403 0.00211 0.00283 -0.00725 121 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 5S -0.03960 0.00004 -0.00573 -0.00546 0.00187 123 5PX -0.01036 0.00168 0.00559 -0.00420 0.00849 124 5PY 0.00602 0.00081 0.00164 0.00211 -0.00248 125 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 6D 0 0.00004 -0.00112 0.00014 0.00017 -0.00005 127 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 128 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 129 6D+2 -0.00025 -0.00012 -0.00008 -0.00009 0.00006 130 6D-2 0.00007 0.00001 0.00002 -0.00002 0.00001 131 7D 0 -0.00093 0.00035 -0.00050 -0.00089 0.00177 132 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 133 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 134 7D+2 0.00129 0.00274 0.00112 0.00180 -0.00311 135 7D-2 -0.00112 0.00007 -0.00319 0.00315 -0.00461 136 6 C 1S -0.00002 0.00232 -0.00129 0.02677 0.00154 137 2S 0.00008 0.00200 -0.00086 0.02210 0.00134 138 2PX -0.00003 -0.00061 -0.00014 0.00011 -0.00021 139 2PY 0.00010 0.00047 -0.00006 -0.00074 -0.00005 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S -0.00106 0.00041 -0.00239 0.00181 -0.00095 142 3PX 0.00058 0.00227 0.00148 -0.00069 0.00168 143 3PY -0.00075 -0.00192 0.00053 0.00268 -0.00001 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4S 0.00743 0.00111 -0.00134 0.00134 0.00335 146 4PX -0.00406 -0.00050 -0.00097 -0.00516 0.00271 147 4PY -0.00677 -0.00480 0.00019 0.00030 0.00173 148 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 5S 0.02949 0.00368 0.01065 0.00394 -0.03337 150 5PX -0.00995 -0.00108 0.00053 -0.00135 0.00553 151 5PY 0.00677 -0.00296 -0.00564 0.00012 0.00216 152 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 6D 0 0.00007 0.00005 0.00008 -0.00004 0.00016 154 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 155 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 156 6D+2 -0.00004 -0.00008 0.00004 0.00009 0.00006 157 6D-2 0.00003 0.00006 0.00011 -0.00009 0.00014 158 7D 0 -0.00031 0.00075 -0.00007 0.00119 -0.00125 159 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 160 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 161 7D+2 0.00050 -0.00156 -0.00020 0.00523 -0.00297 162 7D-2 0.00072 0.00495 0.00046 0.00115 -0.00042 163 7 H 1S -0.00014 -0.00035 -0.00005 -0.00032 0.00005 164 2S 0.00039 -0.00164 -0.00049 -0.00096 -0.00148 165 3S 0.00202 0.00235 0.00086 0.00268 -0.00085 166 4PX 0.00006 0.00074 0.00027 -0.00000 0.00052 167 4PY 0.00013 -0.00028 0.00007 0.00091 -0.00029 168 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 8 O 1S 0.55133 -0.00004 0.00000 0.00000 0.00001 170 2S 0.46963 -0.00014 -0.00000 0.00001 0.00004 171 2PX -0.00109 -0.00001 -0.00005 0.00005 -0.00002 172 2PY -0.00071 -0.00018 -0.00004 -0.00003 -0.00009 173 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 3S 0.01473 0.00135 0.00012 -0.00002 -0.00044 175 3PX -0.00004 0.00005 0.00019 -0.00017 0.00003 176 3PY -0.00026 -0.00028 0.00011 0.00012 0.00045 177 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4S -0.01586 -0.00228 -0.00058 -0.00055 0.00172 179 4PX 0.00025 0.00003 0.00125 -0.00094 0.00215 180 4PY 0.00535 0.00195 -0.00017 -0.00023 -0.00102 181 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 5S -0.00145 -0.00012 -0.00041 -0.00098 0.00519 183 5PX 0.00036 0.00037 -0.00082 0.00126 -0.00190 184 5PY 0.00094 -0.00144 0.00028 0.00028 -0.00074 185 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 6D 0 -0.00022 -0.00014 -0.00000 0.00002 0.00004 187 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 188 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 189 6D+2 -0.00013 -0.00028 0.00003 0.00001 -0.00001 190 6D-2 -0.00001 0.00004 0.00008 -0.00006 0.00014 191 7D 0 0.00042 0.00067 0.00007 -0.00001 -0.00016 192 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 193 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 194 7D+2 0.00074 0.00119 -0.00010 -0.00005 0.00019 195 7D-2 -0.00042 -0.00013 -0.00054 0.00053 -0.00093 196 9 H 1S -0.00005 -0.00022 -0.00002 0.00002 -0.00019 197 2S -0.00005 0.00021 0.00026 -0.00008 0.00050 198 3S -0.00053 0.00070 0.00010 0.00073 -0.00141 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7D-2 0.02299 109 5 C 1S 1.10341 110 2S 0.88510 111 2PX 0.26036 112 2PY 0.19481 113 2PZ 0.17920 114 3S 0.78099 115 3PX 0.56068 116 3PY 0.43933 117 3PZ 0.43897 118 4S 0.28433 119 4PX 0.07763 120 4PY -0.10601 121 4PZ 0.28580 122 5S 0.15412 123 5PX 0.04581 124 5PY 0.01271 125 5PZ 0.01034 126 6D 0 0.00238 127 6D+1 0.00205 128 6D-1 0.00475 129 6D+2 0.00936 130 6D-2 0.00811 131 7D 0 0.00511 132 7D+1 0.02985 133 7D-1 0.04440 134 7D+2 0.04651 135 7D-2 0.06141 136 6 C 1S 1.10320 137 2S 0.88520 138 2PX 0.23428 139 2PY 0.24275 140 2PZ 0.18246 141 3S 0.77309 142 3PX 0.50811 143 3PY 0.52764 144 3PZ 0.44236 145 4S 0.38898 146 4PX 0.20626 147 4PY 0.19533 148 4PZ 0.35940 149 5S -0.11572 150 5PX -0.00158 151 5PY -0.06097 152 5PZ 0.02149 153 6D 0 0.00173 154 6D+1 0.00098 155 6D-1 0.00149 156 6D+2 0.00491 157 6D-2 0.00568 158 7D 0 0.00241 159 7D+1 0.01119 160 7D-1 0.01982 161 7D+2 0.00871 162 7D-2 0.02259 163 7 H 1S 0.27889 164 2S 0.52062 165 3S 0.07911 166 4PX 0.01381 167 4PY 0.00752 168 4PZ 0.00646 169 8 O 1S 1.08387 170 2S 0.90902 171 2PX 0.31617 172 2PY 0.28275 173 2PZ 0.38129 174 3S 0.99520 175 3PX 0.66193 176 3PY 0.62232 177 3PZ 0.77171 178 4S 0.85855 179 4PX 0.43724 180 4PY 0.42233 181 4PZ 0.62776 182 5S -0.00164 183 5PX -0.00166 184 5PY 0.00192 185 5PZ 0.04577 186 6D 0 0.00044 187 6D+1 0.00012 188 6D-1 0.00020 189 6D+2 0.00123 190 6D-2 0.00047 191 7D 0 0.00309 192 7D+1 0.00136 193 7D-1 0.00629 194 7D+2 0.01020 195 7D-2 0.00599 196 9 H 1S 0.26968 197 2S 0.35858 198 3S 0.04158 199 4PX 0.02668 200 4PY 0.01573 201 4PZ 0.01943 202 10 H 1S 0.27946 203 2S 0.53043 204 3S 0.09469 205 4PX 0.01444 206 4PY 0.00660 207 4PZ 0.00683 208 11 H 1S 0.28084 209 2S 0.52678 210 3S 0.08205 211 4PX 0.01420 212 4PY 0.00704 213 4PZ 0.00620 214 12 H 1S 0.28077 215 2S 0.52758 216 3S 0.08278 217 4PX 0.00338 218 4PY 0.01779 219 4PZ 0.00669 220 13 H 1S 0.28090 221 2S 0.52628 222 3S 0.08124 223 4PX 0.01445 224 4PY 0.00679 225 4PZ 0.00613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.014620 0.404712 0.109429 -0.227570 0.154732 0.320646 2 C 0.404712 5.005407 0.452820 0.038535 -0.231617 0.110688 3 C 0.109429 0.452820 4.998163 0.315001 0.103425 -0.204574 4 C -0.227570 0.038535 0.315001 5.533331 0.352929 -0.217150 5 C 0.154732 -0.231617 0.103425 0.352929 5.149627 0.024573 6 C 0.320646 0.110688 -0.204574 -0.217150 0.024573 5.768737 7 H -0.077644 0.028422 -0.015133 0.025814 -0.073741 0.454704 8 O -0.000797 -0.005322 0.031886 -0.078936 0.447833 -0.318630 9 H 0.002348 0.000061 -0.010527 -0.085531 -0.001094 0.089968 10 H -0.006014 0.026946 -0.001537 0.467845 -0.144044 -0.011729 11 H 0.025413 -0.069586 0.411848 -0.051341 0.026462 -0.008795 12 H -0.083023 0.442806 -0.080352 0.036706 -0.012319 0.033503 13 H 0.430387 -0.072790 0.029861 -0.007909 0.024734 -0.070144 7 8 9 10 11 12 1 C -0.077644 -0.000797 0.002348 -0.006014 0.025413 -0.083023 2 C 0.028422 -0.005322 0.000061 0.026946 -0.069586 0.442806 3 C -0.015133 0.031886 -0.010527 -0.001537 0.411848 -0.080352 4 C 0.025814 -0.078936 -0.085531 0.467845 -0.051341 0.036706 5 C -0.073741 0.447833 -0.001094 -0.144044 0.026462 -0.012319 6 C 0.454704 -0.318630 0.089968 -0.011729 -0.008795 0.033503 7 H 0.569599 0.001609 -0.000451 -0.000358 0.000104 -0.000395 8 O 0.001609 8.129326 0.247949 -0.010156 -0.000455 0.000211 9 H -0.000451 0.247949 0.476996 0.012018 -0.000108 -0.000011 10 H -0.000358 -0.010156 0.012018 0.606382 -0.006583 -0.000422 11 H 0.000104 -0.000455 -0.000108 -0.006583 0.596333 -0.005733 12 H -0.000395 0.000211 -0.000011 -0.000422 -0.005733 0.593517 13 H -0.006120 -0.000589 0.000054 0.000104 -0.000451 -0.005500 13 1 C 0.430387 2 C -0.072790 3 C 0.029861 4 C -0.007909 5 C 0.024734 6 C -0.070144 7 H -0.006120 8 O -0.000589 9 H 0.000054 10 H 0.000104 11 H -0.000451 12 H -0.005500 13 H 0.594154 Mulliken charges: 1 1 C -0.067238 2 C -0.131081 3 C -0.140310 4 C -0.101725 5 C 0.178501 6 C 0.028203 7 H 0.093589 8 O -0.443929 9 H 0.268328 10 H 0.067548 11 H 0.082892 12 H 0.081012 13 H 0.084210 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016972 2 C -0.050070 3 C -0.057418 4 C -0.034176 5 C 0.178501 6 C 0.121792 8 O -0.175601 Electronic spatial extent (au): = 665.1666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3306 Y= -0.0674 Z= -0.0000 Tot= 1.3323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7945 YY= -38.2768 ZZ= -45.4249 XY= -4.3630 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0376 YY= 1.5553 ZZ= -5.5929 XY= -4.3630 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6610 YYY= 7.0601 ZZZ= 0.0000 XYY= -12.7625 XXY= 5.6989 XXZ= 0.0000 XZZ= -0.1340 YZZ= 5.7625 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -279.0096 YYYY= -494.7315 ZZZZ= -53.4786 XXXY= -0.8379 XXXZ= -0.0000 YYYX= -34.2957 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -119.9408 XXZZ= -66.6413 YYZZ= -106.4332 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.3968 N-N= 2.715394215644D+02 E-N=-1.259754170554D+03 KE= 3.063203182678D+02 Symmetry A' KE= 2.952945604201D+02 Symmetry A" KE= 1.102575784769D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.160859 29.127772 2 O -10.239765 15.956288 3 O -10.180573 15.952215 4 O -10.178716 15.952385 5 O -10.178470 15.952446 6 O -10.172589 15.951787 7 O -10.170599 15.952822 8 O -1.070003 2.585248 9 O -0.859489 1.550291 10 O -0.757217 1.611149 11 O -0.746313 1.756121 12 O -0.633068 1.576059 13 O -0.610508 1.627211 14 O -0.553878 1.467673 15 O -0.506494 1.335017 16 O -0.475078 1.583659 17 O -0.446375 1.367580 18 O -0.431573 1.243063 19 O -0.418224 1.483357 20 O -0.399704 1.987708 21 O -0.369779 1.528812 22 O -0.349217 1.581974 23 O -0.346185 1.408559 24 O -0.262899 1.117818 25 O -0.234093 1.503145 26 V -0.020066 1.228222 27 V -0.004725 1.390679 28 V -0.004704 0.462877 29 V 0.010293 0.359790 30 V 0.024207 0.273639 31 V 0.037813 0.309717 32 V 0.047685 0.288129 33 V 0.061841 0.278177 34 V 0.068056 0.347410 35 V 0.076478 0.338380 36 V 0.086502 0.285784 37 V 0.091472 0.314927 38 V 0.095360 0.305663 39 V 0.129132 0.373054 40 V 0.130448 0.744669 41 V 0.134949 0.408881 42 V 0.137955 0.406923 43 V 0.138064 0.591550 44 V 0.142860 0.339797 45 V 0.145698 0.386252 46 V 0.157679 0.959827 47 V 0.172225 0.601564 48 V 0.183337 0.520263 49 V 0.195657 0.972560 50 V 0.198057 0.680913 51 V 0.202680 0.472990 52 V 0.205587 0.670197 53 V 0.213291 0.584410 54 V 0.215262 0.537436 55 V 0.227467 0.853642 56 V 0.234372 0.880473 57 V 0.248057 0.747633 58 V 0.253663 1.440488 59 V 0.260754 0.694180 60 V 0.273348 0.538651 61 V 0.286975 0.656398 62 V 0.306198 1.231139 63 V 0.316322 1.347058 64 V 0.339950 1.115815 65 V 0.346960 1.391303 66 V 0.358382 1.245249 67 V 0.362442 1.358205 68 V 0.445136 1.504551 69 V 0.474737 1.270577 70 V 0.481222 0.990736 71 V 0.496950 1.736434 72 V 0.513742 1.411435 73 V 0.518312 1.552075 74 V 0.524691 1.390192 75 V 0.532284 1.391642 76 V 0.533232 1.269634 77 V 0.543589 1.511149 78 V 0.546135 1.300233 79 V 0.562019 1.719388 80 V 0.584294 1.768717 81 V 0.605301 1.499423 82 V 0.615763 1.495055 83 V 0.619728 1.936801 84 V 0.632831 1.252634 85 V 0.640773 1.801970 86 V 0.653985 1.591401 87 V 0.671057 1.572635 88 V 0.684169 1.732923 89 V 0.701608 2.066921 90 V 0.716209 1.764751 91 V 0.760490 2.267425 92 V 0.763599 1.404579 93 V 0.771999 2.285666 94 V 0.784460 1.479160 95 V 0.801957 2.053833 96 V 0.810298 1.864409 97 V 0.820667 1.699888 98 V 0.823763 1.543312 99 V 0.831965 1.633480 100 V 0.838556 2.006275 101 V 0.855291 1.924720 102 V 0.871457 1.664838 103 V 0.871806 1.524675 104 V 0.986825 1.788518 105 V 0.998052 1.758661 106 V 1.025749 2.062062 107 V 1.060168 2.213971 108 V 1.100791 1.831855 109 V 1.105154 1.759630 110 V 1.136913 1.844650 111 V 1.151501 2.252748 112 V 1.162482 1.861098 113 V 1.201488 2.222197 114 V 1.220608 2.523877 115 V 1.232941 1.894560 116 V 1.295669 2.687866 117 V 1.302591 2.087416 118 V 1.306341 2.726962 119 V 1.330189 2.374444 120 V 1.333736 2.572455 121 V 1.340859 2.073335 122 V 1.343582 2.189778 123 V 1.363098 2.415157 124 V 1.477259 2.542530 125 V 1.490369 2.713287 126 V 1.504915 2.536064 127 V 1.541212 2.876602 128 V 1.552337 2.745475 129 V 1.559711 2.608801 130 V 1.605873 3.012857 131 V 1.613244 2.179756 132 V 1.627222 2.739921 133 V 1.641612 2.306601 134 V 1.764192 2.830224 135 V 1.776487 2.607834 136 V 1.788202 3.470128 137 V 1.802928 2.740906 138 V 1.849335 3.129755 139 V 1.969787 3.258325 140 V 1.987884 2.680198 141 V 2.018678 2.843297 142 V 2.078095 3.018406 143 V 2.101040 2.939436 144 V 2.197538 4.207280 145 V 2.233796 3.104456 146 V 2.324560 3.712438 147 V 2.333351 4.512200 148 V 2.352709 3.775382 149 V 2.383344 4.398346 150 V 2.580533 3.863366 151 V 2.621991 6.243331 152 V 2.622472 4.025363 153 V 2.638467 3.896265 154 V 2.669453 3.565078 155 V 2.684130 3.980173 156 V 2.734482 4.171589 157 V 2.740871 4.133992 158 V 2.756447 4.098354 159 V 2.773619 4.079408 160 V 2.837095 6.269208 161 V 2.840500 6.234611 162 V 2.848627 6.292562 163 V 2.857667 4.756764 164 V 2.868553 6.263635 165 V 2.958305 5.190777 166 V 2.999591 5.352941 167 V 3.049387 4.632236 168 V 3.063922 5.282555 169 V 3.111534 6.182448 170 V 3.126291 4.905576 171 V 3.127459 5.100746 172 V 3.196101 5.577675 173 V 3.201738 5.115866 174 V 3.254537 5.328830 175 V 3.289550 4.922586 176 V 3.290935 4.928963 177 V 3.297494 5.185979 178 V 3.299135 4.916065 179 V 3.356042 5.026882 180 V 3.374235 5.875713 181 V 3.406524 6.420914 182 V 3.419540 6.084046 183 V 3.442978 5.951327 184 V 3.452582 5.295283 185 V 3.547777 6.873236 186 V 3.569090 5.307027 187 V 3.569879 6.807346 188 V 3.572835 5.311566 189 V 3.597579 5.351562 190 V 3.600215 5.352024 191 V 3.655726 5.316298 192 V 3.678184 6.644248 193 V 3.740767 6.223996 194 V 3.752593 5.525514 195 V 3.755850 6.267701 196 V 3.801282 6.065183 197 V 3.815983 6.102530 198 V 3.869482 6.203162 199 V 3.896249 6.334030 200 V 3.931882 6.152820 201 V 3.937713 6.360542 202 V 3.959069 5.936541 203 V 4.017244 5.751960 204 V 4.067815 6.006524 205 V 4.426379 6.970855 206 V 4.529045 6.805690 207 V 4.623144 7.036709 208 V 4.793596 7.697616 209 V 4.821839 7.666097 210 V 4.998083 11.793931 211 V 5.273094 8.437107 212 V 5.556397 11.821994 213 V 5.962368 12.231014 214 V 6.833084 10.268228 215 V 6.942681 10.386434 216 V 7.022128 10.470499 217 V 7.280959 10.713072 218 V 7.332709 10.862535 219 V 23.608068 60.255619 220 V 23.997020 60.351620 221 V 23.999198 60.355642 222 V 24.073651 60.427244 223 V 24.103106 60.442407 224 V 24.131765 60.384217 225 V 49.984717 123.684743 Total kinetic energy from orbitals= 3.063203182678D+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: C6H6O phenol Cs Storage needed: 152895 in NPA, 203371 in NBO ( 104856651 available) GSVD: LWork= 23255 too small for GESVD, short by 30450 words or 30450 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99917 -10.03189 2 C 1 S Val( 2S) 0.94951 -0.16635 3 C 1 S Ryd( 3S) 0.00120 1.36551 4 C 1 S Ryd( 4S) 0.00009 2.05377 5 C 1 S Ryd( 5S) 0.00001 20.17430 6 C 1 px Val( 2p) 1.14683 -0.05340 7 C 1 px Ryd( 4p) 0.00641 1.02039 8 C 1 px Ryd( 3p) 0.00027 0.39298 9 C 1 px Ryd( 5p) 0.00009 3.45427 10 C 1 py Val( 2p) 1.08215 -0.04896 11 C 1 py Ryd( 4p) 0.00483 0.89662 12 C 1 py Ryd( 3p) 0.00040 0.49344 13 C 1 py Ryd( 5p) 0.00016 3.42612 14 C 1 pz Val( 2p) 0.98431 -0.10885 15 C 1 pz Ryd( 4p) 0.00093 0.51253 16 C 1 pz Ryd( 3p) 0.00035 0.32059 17 C 1 pz Ryd( 5p) 0.00002 2.75366 18 C 1 dxy Ryd( 3d) 0.00078 2.14155 19 C 1 dxy Ryd( 4d) 0.00071 3.55369 20 C 1 dxz Ryd( 3d) 0.00028 1.36812 21 C 1 dxz Ryd( 4d) 0.00009 2.96213 22 C 1 dyz Ryd( 3d) 0.00030 1.43089 23 C 1 dyz Ryd( 4d) 0.00012 3.02193 24 C 1 dx2y2 Ryd( 3d) 0.00074 2.13032 25 C 1 dx2y2 Ryd( 4d) 0.00053 3.53847 26 C 1 dz2 Ryd( 3d) 0.00138 1.84377 27 C 1 dz2 Ryd( 4d) 0.00008 3.27943 28 C 2 S Cor( 1S) 1.99914 -10.02409 29 C 2 S Val( 2S) 0.94673 -0.16104 30 C 2 S Ryd( 3S) 0.00128 0.98856 31 C 2 S Ryd( 4S) 0.00009 1.56688 32 C 2 S Ryd( 5S) 0.00001 21.11014 33 C 2 px Val( 2p) 1.06124 -0.04923 34 C 2 px Ryd( 4p) 0.00476 0.77021 35 C 2 px Ryd( 3p) 0.00050 0.58486 36 C 2 px Ryd( 5p) 0.00021 3.34633 37 C 2 py Val( 2p) 1.17218 -0.05375 38 C 2 py Ryd( 4p) 0.00668 1.07432 39 C 2 py Ryd( 3p) 0.00027 0.48787 40 C 2 py Ryd( 5p) 0.00006 3.39944 41 C 2 pz Val( 2p) 1.03673 -0.10758 42 C 2 pz Ryd( 4p) 0.00164 0.50070 43 C 2 pz Ryd( 3p) 0.00035 0.32088 44 C 2 pz Ryd( 5p) 0.00002 2.75890 45 C 2 dxy Ryd( 3d) 0.00081 2.09023 46 C 2 dxy Ryd( 4d) 0.00041 3.47246 47 C 2 dxz Ryd( 3d) 0.00014 1.49787 48 C 2 dxz Ryd( 4d) 0.00014 2.99271 49 C 2 dyz Ryd( 3d) 0.00034 1.39439 50 C 2 dyz Ryd( 4d) 0.00006 2.89397 51 C 2 dx2y2 Ryd( 3d) 0.00069 2.19091 52 C 2 dx2y2 Ryd( 4d) 0.00080 3.53460 53 C 2 dz2 Ryd( 3d) 0.00142 1.84949 54 C 2 dz2 Ryd( 4d) 0.00010 3.22069 55 C 3 S Cor( 1S) 1.99917 -10.03339 56 C 3 S Val( 2S) 0.94802 -0.16759 57 C 3 S Ryd( 3S) 0.00134 1.28556 58 C 3 S Ryd( 4S) 0.00012 2.19204 59 C 3 S Ryd( 5S) 0.00001 20.12787 60 C 3 px Val( 2p) 1.14761 -0.05578 61 C 3 px Ryd( 4p) 0.00668 1.00359 62 C 3 px Ryd( 3p) 0.00025 0.40869 63 C 3 px Ryd( 5p) 0.00009 3.44395 64 C 3 py Val( 2p) 1.08083 -0.05161 65 C 3 py Ryd( 4p) 0.00492 0.89290 66 C 3 py Ryd( 3p) 0.00038 0.50229 67 C 3 py Ryd( 5p) 0.00015 3.40681 68 C 3 pz Val( 2p) 0.98749 -0.11065 69 C 3 pz Ryd( 4p) 0.00096 0.50952 70 C 3 pz Ryd( 3p) 0.00033 0.31360 71 C 3 pz Ryd( 5p) 0.00002 2.75493 72 C 3 dxy Ryd( 3d) 0.00074 2.12112 73 C 3 dxy Ryd( 4d) 0.00069 3.56282 74 C 3 dxz Ryd( 3d) 0.00028 1.34652 75 C 3 dxz Ryd( 4d) 0.00010 2.98157 76 C 3 dyz Ryd( 3d) 0.00031 1.40586 77 C 3 dyz Ryd( 4d) 0.00015 3.03568 78 C 3 dx2y2 Ryd( 3d) 0.00077 2.09533 79 C 3 dx2y2 Ryd( 4d) 0.00053 3.54065 80 C 3 dz2 Ryd( 3d) 0.00142 1.81909 81 C 3 dz2 Ryd( 4d) 0.00009 3.29088 82 C 4 S Cor( 1S) 1.99903 -10.03180 83 C 4 S Val( 2S) 0.94768 -0.17060 84 C 4 S Ryd( 3S) 0.00167 0.92494 85 C 4 S Ryd( 4S) 0.00008 1.79144 86 C 4 S Ryd( 5S) 0.00002 21.05918 87 C 4 px Val( 2p) 1.13475 -0.06758 88 C 4 px Ryd( 4p) 0.00441 1.05413 89 C 4 px Ryd( 3p) 0.00038 0.56492 90 C 4 px Ryd( 5p) 0.00013 3.29630 91 C 4 py Val( 2p) 1.10695 -0.06758 92 C 4 py Ryd( 4p) 0.00608 0.94473 93 C 4 py Ryd( 3p) 0.00030 0.62827 94 C 4 py Ryd( 5p) 0.00017 3.27422 95 C 4 pz Val( 2p) 1.07506 -0.12006 96 C 4 pz Ryd( 4p) 0.00152 0.49790 97 C 4 pz Ryd( 3p) 0.00045 0.36094 98 C 4 pz Ryd( 5p) 0.00002 2.72712 99 C 4 dxy Ryd( 3d) 0.00099 2.05781 100 C 4 dxy Ryd( 4d) 0.00083 3.64191 101 C 4 dxz Ryd( 3d) 0.00052 1.25716 102 C 4 dxz Ryd( 4d) 0.00004 3.08608 103 C 4 dyz Ryd( 3d) 0.00024 1.30484 104 C 4 dyz Ryd( 4d) 0.00016 3.12012 105 C 4 dx2y2 Ryd( 3d) 0.00079 2.03535 106 C 4 dx2y2 Ryd( 4d) 0.00033 3.59939 107 C 4 dz2 Ryd( 3d) 0.00161 1.79672 108 C 4 dz2 Ryd( 4d) 0.00003 3.39070 109 C 5 S Cor( 1S) 1.99877 -10.10644 110 C 5 S Val( 2S) 0.83264 -0.14007 111 C 5 S Ryd( 3S) 0.00114 1.63045 112 C 5 S Ryd( 4S) 0.00011 4.32334 113 C 5 S Ryd( 5S) 0.00002 17.07571 114 C 5 px Val( 2p) 1.09745 -0.06992 115 C 5 px Ryd( 4p) 0.00411 1.34898 116 C 5 px Ryd( 3p) 0.00073 0.46671 117 C 5 px Ryd( 5p) 0.00019 2.84490 118 C 5 py Val( 2p) 0.76144 -0.04512 119 C 5 py Ryd( 4p) 0.00783 1.05292 120 C 5 py Ryd( 3p) 0.00039 0.55235 121 C 5 py Ryd( 5p) 0.00012 3.22128 122 C 5 pz Val( 2p) 0.97035 -0.11916 123 C 5 pz Ryd( 4p) 0.00077 0.63831 124 C 5 pz Ryd( 3p) 0.00057 0.33978 125 C 5 pz Ryd( 5p) 0.00007 2.62984 126 C 5 dxy Ryd( 3d) 0.00071 2.71219 127 C 5 dxy Ryd( 4d) 0.00073 3.32849 128 C 5 dxz Ryd( 3d) 0.00037 2.08262 129 C 5 dxz Ryd( 4d) 0.00007 2.45710 130 C 5 dyz Ryd( 3d) 0.00124 2.13389 131 C 5 dyz Ryd( 4d) 0.00008 2.40153 132 C 5 dx2y2 Ryd( 3d) 0.00082 2.68777 133 C 5 dx2y2 Ryd( 4d) 0.00094 3.36479 134 C 5 dz2 Ryd( 3d) 0.00092 2.41473 135 C 5 dz2 Ryd( 4d) 0.00043 2.70198 136 C 6 S Cor( 1S) 1.99903 -10.02530 137 C 6 S Val( 2S) 0.94894 -0.16403 138 C 6 S Ryd( 3S) 0.00164 0.96250 139 C 6 S Ryd( 4S) 0.00007 1.50838 140 C 6 S Ryd( 5S) 0.00001 21.29888 141 C 6 px Val( 2p) 1.13907 -0.06242 142 C 6 px Ryd( 4p) 0.00499 1.04458 143 C 6 px Ryd( 3p) 0.00034 0.57165 144 C 6 px Ryd( 5p) 0.00012 3.29641 145 C 6 py Val( 2p) 1.10307 -0.05608 146 C 6 py Ryd( 4p) 0.00578 1.01504 147 C 6 py Ryd( 3p) 0.00039 0.58357 148 C 6 py Ryd( 5p) 0.00016 3.27649 149 C 6 pz Val( 2p) 1.04331 -0.11132 150 C 6 pz Ryd( 4p) 0.00161 0.52076 151 C 6 pz Ryd( 3p) 0.00042 0.35449 152 C 6 pz Ryd( 5p) 0.00003 2.72907 153 C 6 dxy Ryd( 3d) 0.00090 2.08201 154 C 6 dxy Ryd( 4d) 0.00079 3.63094 155 C 6 dxz Ryd( 3d) 0.00055 1.28922 156 C 6 dxz Ryd( 4d) 0.00004 3.06269 157 C 6 dyz Ryd( 3d) 0.00021 1.33270 158 C 6 dyz Ryd( 4d) 0.00015 3.09717 159 C 6 dx2y2 Ryd( 3d) 0.00086 2.07595 160 C 6 dx2y2 Ryd( 4d) 0.00030 3.59677 161 C 6 dz2 Ryd( 3d) 0.00160 1.81468 162 C 6 dz2 Ryd( 4d) 0.00006 3.37082 163 H 7 S Val( 1S) 0.78059 0.04917 164 H 7 S Ryd( 2S) 0.00077 1.16925 165 H 7 S Ryd( 3S) 0.00015 1.82628 166 H 7 px Ryd( 2p) 0.00030 2.80867 167 H 7 py Ryd( 2p) 0.00016 2.68494 168 H 7 pz Ryd( 2p) 0.00021 1.95314 169 O 8 S Cor( 1S) 1.99975 -18.94554 170 O 8 S Val( 2S) 1.65527 -0.91769 171 O 8 S Ryd( 3S) 0.00023 1.29504 172 O 8 S Ryd( 4S) 0.00014 1.84710 173 O 8 S Ryd( 5S) 0.00000 49.65148 174 O 8 px Val( 2p) 1.63896 -0.31761 175 O 8 px Ryd( 3p) 0.00244 0.72489 176 O 8 px Ryd( 4p) 0.00004 1.48011 177 O 8 px Ryd( 5p) 0.00003 5.21409 178 O 8 py Val( 2p) 1.48931 -0.32634 179 O 8 py Ryd( 3p) 0.00144 0.53585 180 O 8 py Ryd( 4p) 0.00019 1.32394 181 O 8 py Ryd( 5p) 0.00004 4.94809 182 O 8 pz Val( 2p) 1.87882 -0.32723 183 O 8 pz Ryd( 3p) 0.00209 0.45221 184 O 8 pz Ryd( 4p) 0.00006 1.10354 185 O 8 pz Ryd( 5p) 0.00001 4.79100 186 O 8 dxy Ryd( 3d) 0.00309 1.91236 187 O 8 dxy Ryd( 4d) 0.00010 7.02650 188 O 8 dxz Ryd( 3d) 0.00250 1.46123 189 O 8 dxz Ryd( 4d) 0.00001 6.73167 190 O 8 dyz Ryd( 3d) 0.00131 1.74031 191 O 8 dyz Ryd( 4d) 0.00002 6.90124 192 O 8 dx2y2 Ryd( 3d) 0.00592 2.05840 193 O 8 dx2y2 Ryd( 4d) 0.00002 7.03961 194 O 8 dz2 Ryd( 3d) 0.00287 1.81698 195 O 8 dz2 Ryd( 4d) 0.00000 6.89538 196 H 9 S Val( 1S) 0.52454 0.09157 197 H 9 S Ryd( 2S) 0.00062 1.25627 198 H 9 S Ryd( 3S) 0.00044 1.59541 199 H 9 px Ryd( 2p) 0.00026 2.81164 200 H 9 py Ryd( 2p) 0.00035 2.20133 201 H 9 pz Ryd( 2p) 0.00077 1.91168 202 H 10 S Val( 1S) 0.79776 0.02598 203 H 10 S Ryd( 2S) 0.00099 1.10406 204 H 10 S Ryd( 3S) 0.00014 1.85913 205 H 10 px Ryd( 2p) 0.00035 2.80045 206 H 10 py Ryd( 2p) 0.00013 2.65558 207 H 10 pz Ryd( 2p) 0.00024 1.93624 208 H 11 S Val( 1S) 0.79329 0.04509 209 H 11 S Ryd( 2S) 0.00056 1.02722 210 H 11 S Ryd( 3S) 0.00015 2.02500 211 H 11 px Ryd( 2p) 0.00033 2.80260 212 H 11 py Ryd( 2p) 0.00014 2.64435 213 H 11 pz Ryd( 2p) 0.00020 1.91474 214 H 12 S Val( 1S) 0.79244 0.05065 215 H 12 S Ryd( 2S) 0.00047 1.01601 216 H 12 S Ryd( 3S) 0.00015 2.03834 217 H 12 px Ryd( 2p) 0.00005 2.55012 218 H 12 py Ryd( 2p) 0.00041 2.89477 219 H 12 pz Ryd( 2p) 0.00021 1.92364 220 H 13 S Val( 1S) 0.79321 0.04799 221 H 13 S Ryd( 2S) 0.00054 1.02013 222 H 13 S Ryd( 3S) 0.00015 2.03540 223 H 13 px Ryd( 2p) 0.00033 2.80854 224 H 13 py Ryd( 2p) 0.00013 2.64039 225 H 13 pz Ryd( 2p) 0.00020 1.91633 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 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 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.18173 1.99917 4.16281 0.01976 6.18173 C 2 -0.23680 1.99914 4.21689 0.02077 6.23680 C 3 -0.18344 1.99917 4.16395 0.02033 6.18344 C 4 -0.28423 1.99903 4.26445 0.02075 6.28423 C 5 0.31698 1.99877 3.66188 0.02237 5.68302 C 6 -0.25442 1.99903 4.23439 0.02099 6.25442 H 7 0.21782 0.00000 0.78059 0.00159 0.78218 O 8 -0.68463 1.99975 6.66235 0.02253 8.68463 H 9 0.47302 0.00000 0.52454 0.00244 0.52698 H 10 0.20038 0.00000 0.79776 0.00186 0.79962 H 11 0.20533 0.00000 0.79329 0.00138 0.79467 H 12 0.20627 0.00000 0.79244 0.00128 0.79373 H 13 0.20543 0.00000 0.79321 0.00136 0.79457 ======================================================================= * Total * 0.00000 13.99406 35.84853 0.15741 50.00000 Natural Population -------------------------------------------------------- Core 13.99406 ( 99.9575% of 14) Valence 35.84853 ( 99.5793% of 36) Natural Minimal Basis 49.84259 ( 99.6852% of 50) Natural Rydberg Basis 0.15741 ( 0.3148% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.21)4p( 0.01) C 2 [core]2S( 0.95)2p( 3.27)4p( 0.01) C 3 [core]2S( 0.95)2p( 3.22)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.32)4p( 0.01) C 5 [core]2S( 0.83)2p( 2.83)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.29)4p( 0.01) H 7 1S( 0.78) O 8 [core]2S( 1.66)2p( 5.01)3p( 0.01)3d( 0.02) H 9 1S( 0.52) H 10 1S( 0.80) H 11 1S( 0.79) H 12 1S( 0.79) H 13 1S( 0.79) 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 46.86480 3.13520 7 14 0 4 3 3 0.45 2(2) 1.90 46.86480 3.13520 7 14 0 4 3 3 0.45 3(1) 1.80 46.75185 3.24815 7 13 0 5 3 3 0.45 4(2) 1.80 46.75185 3.24815 7 13 0 5 3 3 0.45 5(1) 1.70 47.37668 2.62332 7 14 0 4 2 3 0.45 6(2) 1.70 47.37668 2.62332 7 14 0 4 2 3 0.45 7(1) 1.60 48.62487 1.37513 7 16 0 2 0 3 0.44 8(2) 1.60 48.02685 1.97315 7 15 0 3 1 3 0.44 9(3) 1.60 48.62487 1.37513 7 16 0 2 0 3 0.44 10(1) 1.50 48.62487 1.37513 7 16 0 2 0 3 0.44 11(2) 1.50 48.02685 1.97315 7 15 0 3 1 3 0.44 12(3) 1.50 48.62487 1.37513 7 16 0 2 0 3 0.44 13(1) 1.60 48.62487 1.37513 7 16 0 2 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 13.99407 ( 99.958% of 14) Valence Lewis 34.63080 ( 96.197% of 36) ================== ============================ Total Lewis 48.62487 ( 97.250% of 50) ----------------------------------------------------- Valence non-Lewis 1.28537 ( 2.571% of 50) Rydberg non-Lewis 0.08976 ( 0.180% of 50) ================== ============================ Total non-Lewis 1.37513 ( 2.750% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97876) BD ( 1) C 1 - C 2 ( 50.12%) 0.7079* C 1 s( 36.07%)p 1.77( 63.82%)d 0.00( 0.11%) 0.0000 0.6004 -0.0131 0.0006 -0.0004 -0.6710 -0.0037 0.0125 -0.0010 -0.4312 0.0430 0.0019 0.0013 0.0000 0.0000 0.0000 0.0000 0.0120 0.0100 0.0000 0.0000 0.0000 0.0000 0.0133 0.0031 -0.0257 0.0043 ( 49.88%) 0.7063* C 2 s( 35.53%)p 1.81( 64.35%)d 0.00( 0.12%) 0.0001 0.5960 -0.0121 -0.0003 0.0003 0.7022 -0.0391 -0.0075 0.0002 0.3848 0.0240 -0.0106 0.0020 0.0000 0.0000 0.0000 0.0000 0.0175 0.0085 0.0000 0.0000 0.0000 0.0000 0.0041 0.0063 -0.0268 0.0054 2. (1.97601) BD ( 1) C 1 - C 6 ( 49.59%) 0.7042* C 1 s( 35.60%)p 1.81( 64.29%)d 0.00( 0.12%) 0.0001 0.5965 -0.0113 -0.0013 0.0003 0.0194 -0.0408 0.0051 -0.0022 0.8002 -0.0198 -0.0129 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0049 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.0111 -0.0267 0.0045 ( 50.41%) 0.7100* C 6 s( 36.51%)p 1.74( 63.38%)d 0.00( 0.11%) -0.0001 0.6038 -0.0215 0.0004 -0.0005 0.0278 -0.0366 0.0051 -0.0017 -0.7945 0.0186 0.0114 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0176 -0.0106 -0.0253 0.0026 3. (1.69496) BD ( 2) C 1 - C 6 ( 47.81%) 0.6915* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0209 0.0177 0.0024 0.0000 0.0000 -0.0099 -0.0001 0.0139 0.0067 0.0000 0.0000 0.0000 0.0000 ( 52.19%) 0.7224* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0207 0.0177 0.0016 0.0000 0.0000 -0.0147 0.0008 -0.0110 -0.0070 0.0000 0.0000 0.0000 0.0000 4. (1.97911) BD ( 1) C 1 - H 13 ( 60.32%) 0.7766* C 1 s( 28.21%)p 2.54( 71.74%)d 0.00( 0.05%) -0.0004 0.5308 0.0207 0.0004 0.0001 0.7394 0.0151 0.0015 -0.0014 -0.4128 -0.0062 -0.0015 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0147 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0078 0.0060 -0.0072 -0.0041 ( 39.68%) 0.6299* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0009 -0.0181 0.0098 0.0000 5. (1.97850) BD ( 1) C 2 - C 3 ( 49.77%) 0.7055* C 2 s( 35.55%)p 1.81( 64.33%)d 0.00( 0.12%) 0.0001 0.5961 -0.0124 -0.0001 0.0003 -0.7092 0.0386 0.0076 -0.0004 0.3717 0.0241 -0.0105 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0175 -0.0083 0.0000 0.0000 0.0000 0.0000 0.0049 0.0066 -0.0268 0.0053 ( 50.23%) 0.7088* C 3 s( 36.21%)p 1.76( 63.68%)d 0.00( 0.11%) 0.0001 0.6016 -0.0121 -0.0004 -0.0002 0.6777 0.0034 -0.0123 0.0013 -0.4189 0.0431 0.0016 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0114 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0132 0.0039 -0.0260 0.0042 6. (1.67951) BD ( 2) C 2 - C 3 ( 51.86%) 0.7201* 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0209 0.0163 0.0017 0.0000 0.0000 -0.0051 -0.0049 0.0136 0.0043 0.0000 0.0000 0.0000 0.0000 ( 48.14%) 0.6938* 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0168 0.0152 0.0015 0.0000 0.0000 0.0144 0.0074 0.0013 -0.0026 0.0000 0.0000 0.0000 0.0000 7. (1.97909) BD ( 1) C 2 - H 12 ( 60.36%) 0.7769* C 2 s( 28.79%)p 2.47( 71.16%)d 0.00( 0.04%) 0.0004 -0.5362 -0.0204 -0.0003 0.0006 -0.0079 -0.0001 -0.0000 -0.0000 0.8434 0.0146 0.0008 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 0.0160 0.0103 0.0068 0.0044 ( 39.64%) 0.6296* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0001 -0.0010 0.0001 -0.0207 0.0000 8. (1.97538) BD ( 1) C 3 - C 4 ( 49.38%) 0.7027* C 3 s( 35.43%)p 1.82( 64.46%)d 0.00( 0.12%) 0.0001 0.5950 -0.0137 -0.0009 0.0001 -0.0331 0.0418 -0.0047 0.0022 0.8007 -0.0204 -0.0126 0.0015 0.0000 0.0000 0.0000 0.0000 0.0043 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0162 -0.0115 -0.0271 0.0044 ( 50.62%) 0.7115* C 4 s( 36.77%)p 1.72( 63.12%)d 0.00( 0.12%) -0.0002 0.6060 -0.0210 -0.0000 -0.0001 -0.0154 0.0332 -0.0060 0.0016 -0.7933 0.0182 0.0105 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0092 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0172 -0.0108 -0.0256 0.0021 9. (1.97900) BD ( 1) C 3 - H 11 ( 60.31%) 0.7766* C 3 s( 28.25%)p 2.54( 71.70%)d 0.00( 0.05%) 0.0004 -0.5311 -0.0215 -0.0012 -0.0001 0.7327 0.0162 0.0015 -0.0013 0.4240 0.0058 0.0014 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0148 -0.0087 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.0057 0.0069 0.0043 ( 39.69%) 0.6300* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 -0.0010 -0.0179 -0.0103 0.0000 10. (1.97830) BD ( 1) C 4 - C 5 ( 49.60%) 0.7043* C 4 s( 34.65%)p 1.88( 65.21%)d 0.00( 0.14%) -0.0000 0.5886 -0.0034 -0.0008 0.0015 0.6783 0.0025 -0.0134 0.0032 0.4363 -0.0384 -0.0021 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0163 0.0103 0.0000 0.0000 0.0000 0.0000 0.0141 0.0036 -0.0288 0.0033 ( 50.40%) 0.7099* C 5 s( 37.95%)p 1.63( 62.00%)d 0.00( 0.06%) 0.0000 0.6160 0.0075 -0.0017 0.0001 -0.7058 0.0083 0.0073 0.0016 -0.3484 -0.0169 0.0067 0.0003 0.0000 0.0000 0.0000 0.0000 0.0121 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0118 -0.0029 -0.0138 -0.0041 11. (1.65769) BD ( 2) C 4 - C 5 ( 54.14%) 0.7358* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0251 0.0185 0.0029 0.0000 0.0000 0.0197 0.0030 0.0007 -0.0003 0.0000 0.0000 0.0000 0.0000 ( 45.86%) 0.6772* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0204 0.0178 0.0065 0.0000 0.0000 -0.0104 0.0016 -0.0186 -0.0052 0.0000 0.0000 0.0000 0.0000 12. (1.97811) BD ( 1) C 4 - H 10 ( 60.08%) 0.7751* C 4 s( 28.44%)p 2.51( 71.51%)d 0.00( 0.05%) 0.0003 -0.5329 -0.0201 -0.0003 0.0015 0.7329 -0.0020 0.0003 -0.0038 -0.4215 -0.0162 0.0020 0.0015 0.0000 0.0000 0.0000 0.0000 0.0090 0.0119 0.0000 0.0000 0.0000 0.0000 -0.0074 -0.0055 0.0134 0.0012 ( 39.92%) 0.6318* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0010 -0.0009 -0.0188 0.0102 0.0000 13. (1.97336) BD ( 1) C 5 - C 6 ( 50.68%) 0.7119* C 5 s( 37.34%)p 1.68( 62.61%)d 0.00( 0.05%) -0.0000 0.6111 0.0035 -0.0005 -0.0002 0.7079 -0.0079 -0.0068 -0.0003 -0.3522 -0.0274 0.0102 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0120 0.0089 0.0000 0.0000 0.0000 0.0000 0.0110 -0.0035 -0.0106 -0.0000 ( 49.32%) 0.7023* C 6 s( 34.29%)p 1.91( 65.56%)d 0.00( 0.15%) 0.0001 0.5856 -0.0053 -0.0006 0.0016 -0.6907 -0.0026 0.0137 -0.0037 0.4207 -0.0380 -0.0009 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0167 -0.0095 0.0000 0.0000 0.0000 0.0000 0.0158 0.0039 -0.0286 0.0037 14. (1.99429) BD ( 1) C 5 - O 8 ( 32.91%) 0.5737* C 5 s( 24.45%)p 3.08( 75.43%)d 0.00( 0.12%) -0.0001 0.4940 -0.0205 0.0031 -0.0000 0.0036 -0.0129 0.0021 -0.0036 0.8673 -0.0419 -0.0119 -0.0063 0.0000 0.0000 0.0000 0.0000 -0.0027 -0.0064 0.0000 0.0000 0.0000 0.0000 -0.0219 0.0152 -0.0214 -0.0023 ( 67.09%) 0.8191* O 8 s( 34.53%)p 1.89( 65.21%)d 0.01( 0.25%) 0.0000 0.5876 -0.0077 -0.0056 -0.0000 -0.0398 0.0003 0.0042 0.0014 -0.8064 0.0113 0.0074 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0187 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0368 -0.0026 -0.0286 -0.0010 15. (1.97739) BD ( 1) C 6 - H 7 ( 60.90%) 0.7804* C 6 s( 29.08%)p 2.44( 70.88%)d 0.00( 0.04%) -0.0003 0.5388 0.0216 0.0001 -0.0009 0.7211 0.0033 0.0007 -0.0029 0.4345 0.0086 -0.0018 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0091 0.0119 0.0000 0.0000 0.0000 0.0000 0.0067 0.0041 -0.0118 -0.0021 ( 39.10%) 0.6253* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0009 -0.0172 -0.0120 0.0000 16. (1.98749) BD ( 1) O 8 - H 9 ( 73.86%) 0.8594* O 8 s( 20.80%)p 3.79( 78.84%)d 0.02( 0.36%) 0.0002 -0.4561 0.0002 -0.0033 0.0003 0.8064 -0.0098 -0.0007 -0.0017 -0.3704 0.0271 -0.0037 0.0003 0.0000 0.0000 0.0000 0.0000 0.0047 0.0046 0.0000 0.0000 0.0000 0.0000 -0.0512 -0.0015 0.0307 -0.0004 ( 26.14%) 0.5112* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0032 -0.0006 -0.0198 0.0036 0.0000 17. (1.99917) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 18. (1.99914) 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 -0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 19. (1.99917) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 20. (1.99903) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 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. (1.99877) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 22. (1.99903) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 23. (1.99975) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 24. (1.98088) LP ( 1) O 8 s( 44.59%)p 1.24( 55.26%)d 0.00( 0.14%) -0.0001 0.6678 0.0050 0.0015 0.0002 0.5866 0.0075 0.0008 0.0021 0.4566 0.0012 -0.0017 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0345 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0082 0.0006 0.0127 0.0000 25. (1.88297) LP ( 2) O 8 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0161 0.0041 -0.0005 0.0000 0.0000 -0.0358 0.0017 -0.0253 0.0004 0.0000 0.0000 0.0000 0.0000 26. (0.00634) RY*( 1) C 1 s( 0.29%)p99.99( 89.31%)d36.22( 10.40%) 0.0000 -0.0213 0.0363 -0.0330 0.0030 0.0264 -0.8364 0.0542 -0.0253 -0.0185 0.4292 -0.0589 0.0347 -0.0000 -0.0000 -0.0000 -0.0000 -0.0874 0.2486 -0.0000 -0.0000 -0.0000 -0.0000 0.0643 -0.1704 0.0355 -0.0096 27. (0.00226) RY*( 2) C 1 s( 0.06%)p99.99( 99.06%)d13.93( 0.88%) 0.0000 0.0002 -0.0140 -0.0142 0.0153 -0.0212 -0.4525 0.0487 0.0939 -0.0427 -0.8502 0.0928 0.2023 -0.0000 -0.0000 -0.0000 -0.0000 0.0613 -0.0581 -0.0000 -0.0000 -0.0000 -0.0000 0.0317 -0.0167 -0.0189 0.0061 28. (0.00073) RY*( 3) C 1 s( 0.00%)p 1.00( 72.41%)d 0.38( 27.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0171 0.8090 0.2387 0.1113 0.0000 0.0000 0.4677 -0.0823 -0.0768 0.2111 0.0000 0.0000 0.0000 0.0000 29. (0.00069) RY*( 4) C 1 s( 30.96%)p 0.74( 22.82%)d 1.49( 46.22%) -0.0000 0.0066 0.5541 -0.0386 0.0323 -0.0106 -0.0481 -0.2312 0.1759 0.0025 0.0734 -0.3543 0.1023 -0.0000 -0.0000 -0.0000 -0.0000 0.4557 -0.4243 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.2394 0.0998 -0.0846 30. (0.00053) RY*( 5) C 1 s( 19.71%)p 1.46( 28.77%)d 2.61( 51.51%) -0.0000 0.0059 0.4391 -0.0577 -0.0312 -0.0046 -0.1222 0.1984 0.0538 0.0053 0.0478 0.4196 -0.2283 0.0000 0.0000 0.0000 0.0000 0.1890 0.0512 0.0000 0.0000 0.0000 0.0000 -0.4422 0.5189 0.0886 -0.0644 31. (0.00048) RY*( 6) C 1 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0123 -0.0375 -0.0012 0.0014 0.0000 0.0000 0.0712 0.4300 0.7849 0.4386 0.0000 0.0000 0.0000 0.0000 32. (0.00022) RY*( 7) C 1 s( 44.19%)p 0.32( 13.93%)d 0.95( 41.89%) -0.0000 -0.0021 0.5703 0.3311 -0.0837 -0.0197 0.1511 0.0759 0.2988 0.0055 -0.1231 -0.0678 -0.0354 -0.0000 -0.0000 -0.0000 -0.0000 -0.4374 0.3971 -0.0000 -0.0000 -0.0000 -0.0000 0.0882 -0.1979 -0.1337 0.0713 33. (0.00012) RY*( 8) C 1 s( 37.05%)p 0.07( 2.55%)d 1.63( 60.40%) 0.0000 -0.0191 -0.1940 0.5747 0.0476 0.0244 -0.0212 0.1282 0.0286 -0.0109 0.0477 -0.0575 0.0386 0.0000 0.0000 0.0000 0.0000 0.4960 0.1549 0.0000 0.0000 0.0000 0.0000 -0.2702 -0.0947 -0.4881 0.1177 34. (0.00005) RY*( 9) C 1 s( 21.95%)p 1.52( 33.36%)d 2.04( 44.69%) 35. (0.00004) RY*(10) C 1 s( 0.81%)p99.99( 84.62%)d17.91( 14.57%) 36. (0.00004) RY*(11) C 1 s( 0.00%)p 1.00( 45.06%)d 1.22( 54.94%) 37. (0.00004) RY*(12) C 1 s( 1.80%)p22.34( 40.12%)d32.33( 58.08%) 38. (0.00001) RY*(13) C 1 s( 1.56%)p26.14( 40.81%)d36.93( 57.63%) 39. (0.00001) RY*(14) C 1 s( 10.75%)p 5.51( 59.26%)d 2.79( 29.99%) 40. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 20.80%)d 3.81( 79.20%) 41. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 1.93%)d50.89( 98.07%) 42. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 98.68%)d 0.01( 1.32%) 43. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 61.00%)d 0.64( 39.00%) 44. (0.00000) RY*(19) C 1 s( 1.04%)p48.84( 50.94%)d46.03( 48.01%) 45. (0.00000) RY*(20) C 1 s( 33.79%)p 0.66( 22.37%)d 1.30( 43.84%) 46. (0.00000) RY*(21) C 1 s( 95.71%)p 0.02( 1.93%)d 0.02( 2.36%) 47. (0.00000) RY*(22) C 1 s( 0.44%)p23.20( 10.31%)d99.99( 89.25%) 48. (0.00638) RY*( 1) C 2 s( 1.57%)p57.43( 90.04%)d 5.35( 8.39%) 0.0000 -0.0201 0.1200 -0.0172 0.0242 -0.0003 -0.0116 -0.0029 -0.0017 -0.0287 0.9439 -0.0854 0.0332 0.0000 0.0000 0.0000 0.0000 -0.0051 0.0079 0.0000 0.0000 0.0000 0.0000 -0.0482 0.2830 0.0343 -0.0166 49. (0.00219) RY*( 2) C 2 s( 0.01%)p 1.00( 99.44%)d 0.01( 0.55%) 0.0000 0.0000 0.0075 0.0016 0.0003 0.0502 0.9549 -0.1525 -0.2382 0.0005 0.0111 -0.0022 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0565 -0.0483 0.0000 0.0000 0.0000 0.0000 0.0045 -0.0011 -0.0005 -0.0005 50. (0.00127) RY*( 3) C 2 s( 0.00%)p 1.00( 80.77%)d 0.24( 19.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0162 0.8741 0.1720 0.1173 0.0000 0.0000 0.0300 0.0264 -0.4074 0.1572 0.0000 0.0000 0.0000 0.0000 51. (0.00074) RY*( 4) C 2 s( 0.79%)p64.29( 50.58%)d61.81( 48.63%) -0.0000 0.0009 0.0886 -0.0021 0.0023 -0.0048 0.0156 -0.6533 0.2803 0.0020 -0.0011 -0.0061 -0.0117 -0.0000 -0.0000 -0.0000 -0.0000 -0.3466 0.5996 -0.0000 -0.0000 -0.0000 -0.0000 0.0621 -0.0521 0.0062 -0.0075 52. (0.00063) RY*( 5) C 2 s( 45.58%)p 0.06( 2.70%)d 1.13( 51.71%) -0.0000 0.0065 0.6710 -0.0741 0.0092 -0.0007 -0.0169 0.0648 -0.0425 0.0118 0.0560 0.0134 -0.1315 -0.0000 -0.0000 -0.0000 -0.0000 0.0540 -0.0754 -0.0000 -0.0000 -0.0000 -0.0000 0.6125 -0.3571 0.0430 -0.0631 53. (0.00033) RY*( 6) C 2 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 -0.0213 0.0015 -0.0067 0.0000 0.0000 0.7056 0.7066 0.0455 -0.0130 0.0000 0.0000 0.0000 0.0000 54. (0.00020) RY*( 7) C 2 s( 55.57%)p 0.23( 12.52%)d 0.57( 31.91%) -0.0000 -0.0001 0.5668 0.4835 -0.0244 0.0003 0.0087 0.0280 0.0252 0.0179 -0.2248 -0.1857 -0.1960 0.0000 0.0000 0.0000 0.0000 0.0042 0.0057 0.0000 0.0000 0.0000 0.0000 -0.2985 0.4710 -0.0893 0.0118 55. (0.00012) RY*( 8) C 2 s( 30.06%)p 0.12( 3.58%)d 2.21( 66.36%) 0.0000 -0.0246 -0.2833 0.4626 0.0759 0.0004 0.0072 0.0030 0.0363 -0.0299 0.0467 -0.1266 0.1238 0.0000 0.0000 0.0000 0.0000 0.0234 0.0084 0.0000 0.0000 0.0000 0.0000 0.5125 0.0998 -0.5931 0.1966 56. (0.00005) RY*( 9) C 2 s( 0.23%)p99.99( 75.75%)d99.99( 24.02%) 57. (0.00004) RY*(10) C 2 s( 17.82%)p 3.53( 62.95%)d 1.08( 19.24%) 58. (0.00004) RY*(11) C 2 s( 32.01%)p 0.91( 29.11%)d 1.21( 38.88%) 59. (0.00001) RY*(12) C 2 s( 0.32%)p74.53( 23.83%)d99.99( 75.85%) 60. (0.00000) RY*(13) C 2 s( 25.55%)p 0.30( 7.64%)d 2.62( 66.81%) 61. (0.00000) RY*(14) C 2 s( 80.14%)p 0.23( 18.29%)d 0.02( 1.57%) 62. (0.00000) RY*(15) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 63. (0.00000) RY*(16) C 2 s( 9.12%)p 7.61( 69.36%)d 2.36( 21.52%) 64. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 17.15%)d 4.83( 82.85%) 65. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 2.06%)d47.58( 97.94%) 66. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 67. (0.00001) RY*(20) C 2 s( 0.18%)p99.99( 49.11%)d99.99( 50.71%) 68. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 69. (0.00000) RY*(22) C 2 s( 1.20%)p 4.36( 5.23%)d77.99( 93.57%) 70. (0.00649) RY*( 1) C 3 s( 0.46%)p99.99( 90.30%)d20.14( 9.24%) 0.0000 -0.0215 0.0468 -0.0437 0.0058 -0.0263 0.8446 -0.0400 0.0200 -0.0205 0.4255 -0.0641 0.0377 0.0000 0.0000 0.0000 0.0000 0.0827 -0.2455 0.0000 0.0000 0.0000 0.0000 0.0467 -0.1509 0.0193 0.0004 71. (0.00233) RY*( 2) C 3 s( 0.54%)p99.99( 98.85%)d 1.14( 0.61%) 0.0000 -0.0004 0.0707 -0.0155 -0.0113 -0.0206 -0.4434 0.0633 0.0886 0.0437 0.8551 -0.1141 -0.1829 0.0000 0.0000 0.0000 0.0000 0.0394 -0.0379 0.0000 0.0000 0.0000 0.0000 -0.0502 0.0205 0.0128 -0.0014 72. (0.00080) RY*( 3) C 3 s( 0.00%)p 1.00( 72.27%)d 0.38( 27.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 0.8118 0.2292 0.1045 0.0000 0.0000 -0.4737 0.0879 -0.0891 0.1930 0.0000 0.0000 0.0000 0.0000 73. (0.00071) RY*( 4) C 3 s( 54.73%)p 0.11( 6.05%)d 0.72( 39.22%) -0.0000 0.0079 0.7351 -0.0812 0.0133 0.0139 0.1118 0.0886 -0.1831 0.0038 0.0143 -0.0789 -0.0040 0.0000 0.0000 0.0000 0.0000 -0.4651 0.3086 0.0000 0.0000 0.0000 0.0000 -0.2516 0.0745 0.0835 -0.0701 74. (0.00057) RY*( 5) C 3 s( 1.90%)p19.10( 36.30%)d32.51( 61.79%) -0.0000 0.0015 -0.0389 0.1286 0.0309 0.0033 -0.0780 0.2603 -0.0892 -0.0011 -0.0078 -0.4809 0.2234 -0.0000 -0.0000 -0.0000 -0.0000 -0.0959 0.2269 -0.0000 -0.0000 -0.0000 -0.0000 0.4198 -0.6132 0.0538 -0.0458 75. (0.00047) RY*( 6) C 3 s( 0.00%)p 1.00( 1.09%)d91.14( 98.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 -0.0883 0.0541 -0.0095 0.0000 0.0000 -0.1505 -0.4117 0.7537 0.4784 0.0000 0.0000 0.0000 0.0000 76. (0.00019) RY*( 7) C 3 s( 37.72%)p 0.39( 14.89%)d 1.26( 47.38%) -0.0000 -0.0063 0.5237 0.3050 -0.0998 0.0164 -0.1458 -0.1164 -0.3030 0.0061 -0.1213 -0.0779 -0.0349 0.0000 0.0000 0.0000 0.0000 0.4311 -0.4438 0.0000 0.0000 0.0000 0.0000 0.0686 -0.1258 -0.2312 0.1309 77. (0.00013) RY*( 8) C 3 s( 6.75%)p 2.38( 16.04%)d11.44( 77.22%) -0.0000 0.0295 0.1272 0.2244 -0.0086 0.0161 0.0079 0.0603 0.0040 0.0165 -0.0405 0.2544 -0.2996 0.0000 0.0000 0.0000 0.0000 0.1405 -0.0342 0.0000 0.0000 0.0000 0.0000 0.2923 0.0116 0.7243 -0.3756 78. (0.00011) RY*( 9) C 3 s( 61.24%)p 0.05( 3.15%)d 0.58( 35.61%) 0.0000 -0.0057 -0.1901 0.7567 0.0597 -0.0197 0.0275 -0.1058 -0.0049 -0.0041 0.0547 0.0824 -0.0968 0.0000 0.0000 0.0000 0.0000 -0.5217 -0.1752 0.0000 0.0000 0.0000 0.0000 -0.1350 -0.0572 -0.1546 -0.0887 79. (0.00009) RY*(10) C 3 s( 0.00%)p 1.00( 27.40%)d 2.65( 72.60%) 80. (0.00004) RY*(11) C 3 s( 0.17%)p99.99( 91.46%)d48.30( 8.37%) 81. (0.00004) RY*(12) C 3 s( 4.79%)p11.20( 53.69%)d 8.66( 41.51%) 82. (0.00001) RY*(13) C 3 s( 5.59%)p 5.65( 31.61%)d11.23( 62.80%) 83. (0.00000) RY*(14) C 3 s( 20.38%)p 0.45( 9.18%)d 3.46( 70.45%) 84. (0.00001) RY*(15) C 3 s( 12.71%)p 5.95( 75.59%)d 0.92( 11.70%) 85. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 1.40%)d70.65( 98.60%) 86. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 83.88%)d 0.19( 16.12%) 87. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 97.39%)d 0.03( 2.61%) 88. (0.00000) RY*(19) C 3 s( 2.31%)p25.07( 57.94%)d17.20( 39.75%) 89. (0.00000) RY*(20) C 3 s( 89.88%)p 0.10( 8.74%)d 0.02( 1.38%) 90. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 16.61%)d 5.02( 83.39%) 91. (0.00000) RY*(22) C 3 s( 0.95%)p 6.72( 6.36%)d97.83( 92.69%) 92. (0.00589) RY*( 1) C 4 s( 0.07%)p99.99( 86.60%)d99.99( 13.33%) -0.0000 -0.0153 -0.0052 0.0172 0.0109 -0.0302 0.5702 -0.0846 0.0417 -0.0026 -0.7266 -0.0237 0.0499 -0.0000 -0.0000 -0.0000 -0.0000 -0.1685 0.2824 -0.0000 -0.0000 -0.0000 -0.0000 0.0969 -0.1196 0.0375 -0.0093 93. (0.00281) RY*( 2) C 4 s( 1.11%)p87.23( 97.17%)d 1.54( 1.72%) -0.0000 -0.0137 0.1020 -0.0207 0.0106 0.0222 0.7323 -0.1837 0.0037 0.0291 0.6099 -0.1432 -0.0884 0.0000 0.0000 0.0000 0.0000 0.0489 0.0885 0.0000 0.0000 0.0000 0.0000 -0.0468 0.0212 0.0601 -0.0264 94. (0.00112) RY*( 3) C 4 s( 61.53%)p 0.10( 6.27%)d 0.52( 32.20%) 0.0000 0.0044 0.7834 0.0017 0.0393 0.0024 0.0522 0.0373 0.0013 -0.0257 -0.2004 -0.0300 0.1298 0.0000 0.0000 0.0000 0.0000 0.4507 -0.2119 0.0000 0.0000 0.0000 0.0000 -0.1945 0.1858 0.0206 -0.0355 95. (0.00100) RY*( 4) C 4 s( 0.00%)p 1.00( 76.37%)d 0.31( 23.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0197 0.8388 0.2346 0.0681 0.0000 0.0000 -0.3343 0.1390 0.3210 -0.0469 0.0000 0.0000 0.0000 0.0000 96. (0.00043) RY*( 5) C 4 s( 0.00%)p 1.00( 4.89%)d19.47( 95.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0158 0.1533 -0.0943 0.1274 0.0000 0.0000 0.6628 0.0688 0.3882 0.5970 0.0000 0.0000 0.0000 0.0000 97. (0.00029) RY*( 6) C 4 s( 20.01%)p 1.76( 35.26%)d 2.24( 44.73%) 0.0000 0.0043 0.3705 0.2495 0.0239 0.0073 -0.2572 -0.2220 0.0140 -0.0226 0.0737 -0.4806 0.0033 -0.0000 -0.0000 -0.0000 -0.0000 -0.4130 0.3672 -0.0000 -0.0000 -0.0000 -0.0000 0.2712 0.2567 -0.0464 0.0200 98. (0.00026) RY*( 7) C 4 s( 4.58%)p13.84( 63.34%)d 7.01( 32.08%) 0.0000 0.0164 0.1816 -0.1092 0.0244 0.0134 0.0568 0.3329 -0.4405 -0.0091 -0.0469 -0.0404 -0.5667 -0.0000 -0.0000 -0.0000 -0.0000 -0.1915 -0.2583 -0.0000 -0.0000 -0.0000 -0.0000 0.3225 -0.0600 0.3138 -0.1064 99. (0.00019) RY*( 8) C 4 s( 0.00%)p 1.00( 47.79%)d 1.09( 52.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 -0.4510 0.5030 -0.1467 0.0000 0.0000 -0.0515 0.2763 0.6444 -0.1671 0.0000 0.0000 0.0000 0.0000 100. (0.00014) RY*( 9) C 4 s( 40.97%)p 0.77( 31.51%)d 0.67( 27.52%) 0.0000 -0.0015 -0.3001 0.5652 0.0152 -0.0188 0.0100 -0.0328 -0.3819 -0.0029 -0.0925 -0.3869 -0.0974 -0.0000 -0.0000 -0.0000 -0.0000 0.5091 0.0239 -0.0000 -0.0000 -0.0000 -0.0000 0.0049 -0.0401 -0.0831 -0.0828 101. (0.00007) RY*(10) C 4 s( 12.65%)p 4.84( 61.29%)d 2.06( 26.05%) 102. (0.00004) RY*(11) C 4 s( 3.38%)p15.16( 51.24%)d13.42( 45.38%) 103. (0.00004) RY*(12) C 4 s( 3.78%)p 3.57( 13.48%)d21.90( 82.75%) 104. (0.00000) RY*(13) C 4 s( 91.06%)p 0.04( 4.04%)d 0.05( 4.90%) 105. (0.00001) RY*(14) C 4 s( 2.80%)p12.01( 33.67%)d22.65( 63.52%) 106. (0.00001) RY*(15) C 4 s( 9.14%)p 3.08( 28.15%)d 6.86( 62.71%) 107. (0.00001) RY*(16) C 4 s( 0.22%)p99.99( 40.35%)d99.99( 59.43%) 108. (0.00000) RY*(17) C 4 s( 48.68%)p 0.96( 46.71%)d 0.09( 4.61%) 109. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 4.64%)d20.54( 95.36%) 110. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 40.48%)d 1.47( 59.52%) 111. (0.00000) RY*(20) C 4 s( 0.00%)p 1.00( 98.12%)d 0.02( 1.88%) 112. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 27.75%)d 2.60( 72.25%) 113. (0.00000) RY*(22) C 4 s( 0.16%)p 6.82( 1.09%)d99.99( 98.75%) 114. (0.00702) RY*( 1) C 5 s( 1.79%)p53.99( 96.46%)d 0.98( 1.75%) -0.0000 0.0412 0.1265 -0.0070 -0.0113 0.0124 0.5577 -0.0687 -0.0079 0.0228 0.8035 0.0117 -0.0483 0.0000 0.0000 0.0000 0.0000 0.0383 0.0492 0.0000 0.0000 0.0000 0.0000 -0.0661 0.0817 -0.0437 -0.0258 115. (0.00313) RY*( 2) C 5 s( 2.84%)p27.94( 79.43%)d 6.24( 17.73%) 0.0000 -0.0119 0.1587 0.0550 -0.0080 0.0002 0.7183 -0.1437 -0.0612 0.0115 -0.4881 0.1155 -0.0471 0.0000 0.0000 0.0000 0.0000 -0.0682 0.0528 0.0000 0.0000 0.0000 0.0000 0.0702 -0.2750 0.2177 0.2047 116. (0.00173) RY*( 3) C 5 s( 24.65%)p 1.19( 29.46%)d 1.86( 45.89%) 0.0000 0.0143 0.4879 0.0851 0.0331 0.0120 -0.1925 0.4463 -0.0515 0.0190 0.1439 0.1558 -0.1011 0.0000 0.0000 0.0000 0.0000 0.3380 -0.3013 0.0000 0.0000 0.0000 0.0000 0.0035 -0.3068 0.2712 0.2936 117. (0.00140) RY*( 4) C 5 s( 0.00%)p 1.00( 14.53%)d 5.88( 85.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 0.1707 0.3303 0.0837 0.0000 0.0000 -0.0280 -0.1391 0.9135 -0.0046 0.0000 0.0000 0.0000 0.0000 118. (0.00111) RY*( 5) C 5 s( 1.45%)p32.55( 47.09%)d35.57( 51.46%) -0.0000 0.0157 0.0819 0.0611 -0.0614 -0.0154 -0.3004 -0.4229 0.3410 0.0155 0.1681 0.2072 -0.1179 -0.0000 -0.0000 -0.0000 -0.0000 -0.0572 0.5545 -0.0000 -0.0000 -0.0000 -0.0000 -0.0501 -0.3216 0.2319 0.2100 119. (0.00072) RY*( 6) C 5 s( 21.17%)p 0.34( 7.20%)d 3.38( 71.63%) -0.0000 0.0020 0.4593 0.0022 0.0272 -0.0033 -0.0501 -0.1102 0.0795 0.0094 -0.0582 -0.2094 0.0605 -0.0000 -0.0000 -0.0000 -0.0000 -0.0600 0.1242 -0.0000 -0.0000 -0.0000 -0.0000 0.4211 0.6523 0.1767 0.2515 120. (0.00048) RY*( 7) C 5 s( 0.00%)p 1.00( 1.05%)d94.46( 98.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0066 0.0942 0.0260 0.0297 0.0000 0.0000 0.9385 -0.3247 -0.0506 -0.0288 0.0000 0.0000 0.0000 0.0000 121. (0.00030) RY*( 8) C 5 s( 0.00%)p 1.00( 77.08%)d 0.30( 22.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0218 0.8583 0.0713 0.1692 0.0000 0.0000 -0.0496 0.1172 -0.1830 0.4237 0.0000 0.0000 0.0000 0.0000 122. (0.00028) RY*( 9) C 5 s( 3.87%)p 1.32( 5.10%)d23.50( 91.02%) 0.0000 -0.0117 0.1734 -0.0905 0.0187 0.0096 0.0787 -0.0315 -0.0012 -0.0027 -0.1824 -0.0165 0.1009 0.0000 0.0000 0.0000 0.0000 0.7873 0.3919 0.0000 0.0000 0.0000 0.0000 -0.1598 0.0958 -0.2333 -0.2182 123. (0.00016) RY*(10) C 5 s( 52.37%)p 0.18( 9.63%)d 0.73( 38.00%) 0.0000 -0.0127 0.5942 -0.3731 -0.1770 -0.0039 -0.0462 -0.0471 0.1009 0.0059 -0.0947 0.2698 -0.0028 -0.0000 -0.0000 -0.0000 -0.0000 -0.3600 -0.0869 -0.0000 -0.0000 -0.0000 -0.0000 -0.2299 -0.0215 -0.3099 -0.3057 124. (0.00011) RY*(11) C 5 s( 29.75%)p 0.62( 18.55%)d 1.74( 51.71%) 0.0000 -0.0103 0.0477 0.5141 -0.1755 0.0008 -0.0054 0.0437 0.0050 0.0210 0.0410 0.3719 0.2075 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0383 0.0000 0.0000 0.0000 0.0000 0.5749 -0.1265 -0.3687 -0.1821 125. (0.00006) RY*(12) C 5 s( 23.32%)p 2.41( 56.14%)d 0.88( 20.55%) 126. (0.00003) RY*(13) C 5 s( 16.58%)p 2.44( 40.43%)d 2.59( 42.99%) 127. (0.00002) RY*(14) C 5 s( 2.93%)p23.11( 67.65%)d10.05( 29.42%) 128. (0.00000) RY*(15) C 5 s( 94.36%)p 0.02( 2.11%)d 0.04( 3.53%) 129. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 130. (0.00000) RY*(17) C 5 s( 0.00%)p 1.00( 89.92%)d 0.11( 10.08%) 131. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 17.68%)d 4.66( 82.32%) 132. (0.00000) RY*(19) C 5 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 133. (0.00000) RY*(20) C 5 s( 15.55%)p 4.76( 73.97%)d 0.67( 10.48%) 134. (0.00000) RY*(21) C 5 s( 1.23%)p53.83( 66.05%)d26.67( 32.72%) 135. (0.00000) RY*(22) C 5 s( 8.40%)p 0.08( 0.70%)d10.82( 90.90%) 136. (0.00613) RY*( 1) C 6 s( 0.04%)p99.99( 90.19%)d99.99( 9.77%) -0.0000 0.0178 -0.0036 0.0012 -0.0081 -0.0273 0.6407 -0.0947 0.0540 -0.0010 0.6900 0.0117 -0.0506 0.0000 0.0000 0.0000 0.0000 -0.1074 0.2543 0.0000 0.0000 0.0000 0.0000 -0.0688 0.1139 -0.0574 0.0212 137. (0.00276) RY*( 2) C 6 s( 0.24%)p99.99( 97.97%)d 7.51( 1.79%) -0.0000 -0.0098 0.0432 0.0135 0.0157 -0.0198 -0.6763 0.1229 0.0096 0.0358 0.6825 -0.1587 -0.1204 -0.0000 -0.0000 -0.0000 -0.0000 0.0428 -0.1151 -0.0000 -0.0000 -0.0000 -0.0000 -0.0053 0.0413 0.0323 -0.0098 138. (0.00102) RY*( 3) C 6 s( 0.00%)p 1.00( 91.97%)d 0.09( 8.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0175 0.9343 0.1832 0.1132 0.0000 0.0000 0.1802 -0.0678 0.2023 0.0482 0.0000 0.0000 0.0000 0.0000 139. (0.00097) RY*( 4) C 6 s( 55.49%)p 0.08( 4.51%)d 0.72( 39.99%) -0.0000 0.0034 0.7441 0.0161 0.0322 -0.0067 -0.1258 -0.0323 0.0391 -0.0203 -0.0937 -0.0481 0.1231 0.0000 0.0000 0.0000 0.0000 -0.5142 0.2575 0.0000 0.0000 0.0000 0.0000 -0.2009 0.1577 0.0307 -0.0552 140. (0.00044) RY*( 5) C 6 s( 13.60%)p 3.45( 46.89%)d 2.90( 39.50%) -0.0000 -0.0033 0.3613 0.0679 -0.0293 0.0011 0.2310 0.2239 -0.0449 -0.0255 0.0198 -0.5499 0.2449 -0.0000 -0.0000 -0.0000 -0.0000 0.2199 -0.3717 -0.0000 -0.0000 -0.0000 -0.0000 0.3422 0.0491 -0.2544 0.1558 141. (0.00038) RY*( 6) C 6 s( 0.00%)p 1.00( 2.02%)d48.41( 97.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 -0.0517 0.0715 -0.1116 0.0000 0.0000 0.7167 0.0416 -0.2358 -0.6393 0.0000 0.0000 0.0000 0.0000 142. (0.00023) RY*( 7) C 6 s( 4.87%)p10.27( 50.04%)d 9.25( 45.09%) -0.0000 -0.0105 -0.0865 0.1945 0.0575 0.0050 0.0126 0.1693 -0.4914 0.0145 0.0602 0.2817 0.3832 0.0000 0.0000 0.0000 0.0000 0.0168 -0.2787 0.0000 0.0000 0.0000 0.0000 -0.4762 0.3244 -0.1982 0.0411 143. (0.00020) RY*( 8) C 6 s( 0.00%)p 1.00( 15.13%)d 5.61( 84.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0149 -0.2859 0.2423 -0.1031 0.0000 0.0000 0.2655 -0.4379 0.7637 0.0557 0.0000 0.0000 0.0000 0.0000 144. (0.00011) RY*( 9) C 6 s( 42.38%)p 0.46( 19.67%)d 0.90( 37.95%) 0.0000 -0.0099 -0.4038 0.5102 0.0168 0.0240 -0.0013 0.1496 0.1663 0.0014 -0.0812 -0.3539 -0.1195 -0.0000 -0.0000 -0.0000 -0.0000 -0.5663 -0.0580 -0.0000 -0.0000 -0.0000 -0.0000 -0.0698 -0.0330 -0.2199 -0.0338 145. (0.00009) RY*(10) C 6 s( 30.60%)p 0.54( 16.65%)d 1.72( 52.75%) 146. (0.00004) RY*(11) C 6 s( 0.91%)p59.52( 54.16%)d49.38( 44.93%) 147. (0.00004) RY*(12) C 6 s( 6.70%)p 6.96( 46.68%)d 6.95( 46.61%) 148. (0.00000) RY*(13) C 6 s( 94.59%)p 0.04( 4.10%)d 0.01( 1.31%) 149. (0.00001) RY*(14) C 6 s( 19.32%)p 2.81( 54.34%)d 1.36( 26.34%) 150. (0.00001) RY*(15) C 6 s( 8.94%)p 6.30( 56.29%)d 3.89( 34.77%) 151. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 18.51%)d 4.40( 81.49%) 152. (0.00000) RY*(17) C 6 s( 0.00%)p 1.00( 72.40%)d 0.38( 27.60%) 153. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 1.54%)d63.95( 98.46%) 154. (0.00001) RY*(19) C 6 s( 15.25%)p 2.18( 33.30%)d 3.37( 51.45%) 155. (0.00001) RY*(20) C 6 s( 5.27%)p 4.59( 24.20%)d13.39( 70.53%) 156. (0.00000) RY*(21) C 6 s( 0.00%)p 1.00( 98.47%)d 0.02( 1.53%) 157. (0.00000) RY*(22) C 6 s( 1.92%)p 0.62( 1.18%)d50.55( 96.90%) 158. (0.00077) RY*( 1) H 7 s( 99.93%)p 0.00( 0.07%) -0.0010 0.9997 0.0014 -0.0124 0.0231 0.0000 159. (0.00021) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 160. (0.00016) RY*( 3) H 7 s( 86.56%)p 0.16( 13.44%) 0.0068 -0.0023 0.9303 0.3028 0.2068 0.0000 161. (0.00004) RY*( 4) H 7 s( 3.93%)p24.44( 96.07%) 162. (0.00004) RY*( 5) H 7 s( 9.62%)p 9.39( 90.38%) 163. (0.00226) RY*( 1) O 8 s( 1.32%)p73.03( 96.31%)d 1.80( 2.37%) -0.0000 0.0077 -0.0312 0.1103 0.0008 -0.0016 -0.9758 0.0059 0.0576 0.0031 -0.0722 0.0439 -0.0199 -0.0000 -0.0000 -0.0000 -0.0000 -0.0615 -0.1405 -0.0000 -0.0000 -0.0000 -0.0000 -0.0018 0.0044 -0.0047 -0.0126 164. (0.00176) RY*( 2) O 8 s( 0.00%)p 1.00( 92.59%)d 0.08( 7.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9543 -0.1124 0.0492 0.0000 0.0000 -0.0702 0.0105 0.2352 0.1172 0.0000 0.0000 0.0000 0.0000 165. (0.00033) RY*( 3) O 8 s( 1.27%)p42.98( 54.60%)d34.74( 44.13%) 0.0000 -0.0144 0.1048 -0.0304 -0.0242 -0.0227 -0.0128 0.0219 -0.0466 0.0191 0.5901 0.4405 -0.0053 0.0000 0.0000 0.0000 0.0000 -0.4499 0.0677 0.0000 0.0000 0.0000 0.0000 -0.3287 0.0256 -0.3511 0.0490 166. (0.00023) RY*( 4) O 8 s( 3.96%)p 5.36( 21.20%)d18.91( 74.84%) 0.0000 -0.0090 -0.1103 0.1653 0.0034 -0.0129 0.0667 0.0777 -0.0990 -0.0383 -0.4132 -0.1167 0.0755 -0.0000 -0.0000 -0.0000 -0.0000 -0.8147 0.1761 -0.0000 -0.0000 -0.0000 -0.0000 -0.0119 0.0663 0.2086 -0.0751 167. (0.00017) RY*( 5) O 8 s( 68.40%)p 0.10( 6.63%)d 0.37( 24.97%) 0.0000 -0.0049 0.6624 -0.4952 -0.0044 0.0236 -0.0485 -0.0913 -0.0422 -0.0272 -0.1950 0.0578 -0.1056 0.0000 0.0000 0.0000 0.0000 -0.1787 -0.0122 0.0000 0.0000 0.0000 0.0000 0.4240 -0.0555 -0.1851 0.0224 168. (0.00008) RY*( 6) O 8 s( 0.00%)p 1.00( 1.03%)d95.96( 98.97%) 169. (0.00005) RY*( 7) O 8 s( 7.61%)p10.65( 81.02%)d 1.50( 11.38%) 170. (0.00002) RY*( 8) O 8 s( 12.52%)p 5.78( 72.41%)d 1.20( 15.07%) 171. (0.00000) RY*( 9) O 8 s( 0.23%)p99.99( 96.51%)d14.25( 3.26%) 172. (0.00000) RY*(10) O 8 s( 0.27%)p99.99( 97.60%)d 7.94( 2.13%) 173. (0.00001) RY*(11) O 8 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 174. (0.00001) RY*(12) O 8 s( 3.79%)p 5.83( 22.06%)d19.58( 74.15%) 175. (0.00000) RY*(13) O 8 s( 99.85%)p 0.00( 0.12%)d 0.00( 0.02%) 176. (0.00000) RY*(14) O 8 s( 0.03%)p93.46( 2.72%)d99.99( 97.25%) 177. (0.00000) RY*(15) O 8 s( 95.38%)p 0.04( 3.56%)d 0.01( 1.06%) 178. (0.00000) RY*(16) O 8 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 179. (0.00000) RY*(17) O 8 s( 0.00%)p 1.00( 5.55%)d17.03( 94.45%) 180. (0.00000) RY*(18) O 8 s( 0.00%)p 1.00( 1.41%)d70.00( 98.59%) 181. (0.00000) RY*(19) O 8 s( 5.39%)p 8.36( 45.09%)d 9.18( 49.51%) 182. (0.00000) RY*(20) O 8 s( 0.06%)p 4.89( 0.29%)d99.99( 99.65%) 183. (0.00000) RY*(21) O 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 184. (0.00000) RY*(22) O 8 s( 0.00%)p 1.00( 0.57%)d99.99( 99.43%) 185. (0.00077) RY*( 1) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 186. (0.00074) RY*( 2) H 9 s( 77.15%)p 0.30( 22.85%) -0.0052 0.8778 0.0310 0.0304 -0.4771 0.0000 187. (0.00048) RY*( 3) H 9 s( 89.38%)p 0.12( 10.62%) 0.0050 -0.1016 0.9399 -0.2921 -0.1445 0.0000 188. (0.00025) RY*( 4) H 9 s( 25.18%)p 2.97( 74.82%) -0.0029 0.4375 0.2456 0.2248 0.8353 0.0000 189. (0.00001) RY*( 5) H 9 s( 8.34%)p10.99( 91.66%) 190. (0.00099) RY*( 1) H 10 s(100.00%)p 0.00( 0.00%) -0.0010 1.0000 0.0009 0.0000 -0.0003 0.0000 191. (0.00024) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 192. (0.00016) RY*( 3) H 10 s( 87.85%)p 0.14( 12.15%) 0.0066 -0.0007 0.9372 -0.2979 0.1811 0.0000 193. (0.00004) RY*( 4) H 10 s( 2.98%)p32.50( 97.02%) 194. (0.00004) RY*( 5) H 10 s( 9.21%)p 9.85( 90.79%) 195. (0.00057) RY*( 1) H 11 s( 98.45%)p 0.02( 1.55%) 0.0029 0.9922 0.0073 -0.0855 -0.0903 0.0000 196. (0.00020) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 197. (0.00016) RY*( 3) H 11 s( 93.69%)p 0.07( 6.31%) 0.0042 -0.0355 0.9673 -0.2346 -0.0896 0.0000 198. (0.00004) RY*( 4) H 11 s( 1.54%)p63.88( 98.46%) 199. (0.00004) RY*( 5) H 11 s( 6.36%)p14.73( 93.64%) 200. (0.00048) RY*( 1) H 12 s( 96.86%)p 0.03( 3.14%) 0.0038 0.9841 0.0113 0.0027 -0.1773 0.0000 201. (0.00021) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 202. (0.00015) RY*( 3) H 12 s( 96.94%)p 0.03( 3.06%) 0.0027 -0.0428 0.9837 0.0056 -0.1747 0.0000 203. (0.00005) RY*( 4) H 12 s( 0.01%)p 1.00( 99.99%) 204. (0.00003) RY*( 5) H 12 s( 6.24%)p15.03( 93.76%) 205. (0.00055) RY*( 1) H 13 s( 98.41%)p 0.02( 1.59%) 0.0031 0.9920 0.0081 0.1026 -0.0737 0.0000 206. (0.00020) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 207. (0.00016) RY*( 3) H 13 s( 94.00%)p 0.06( 6.00%) 0.0041 -0.0384 0.9688 0.2254 -0.0960 0.0000 208. (0.00005) RY*( 4) H 13 s( 1.38%)p71.33( 98.62%) 209. (0.00004) RY*( 5) H 13 s( 6.26%)p14.99( 93.74%) 210. (0.01606) BD*( 1) C 1 - C 2 ( 49.88%) 0.7063* C 1 s( 36.07%)p 1.77( 63.82%)d 0.00( 0.11%) -0.0000 -0.6004 0.0131 -0.0006 0.0004 0.6710 0.0037 -0.0125 0.0010 0.4312 -0.0430 -0.0019 -0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0120 -0.0100 -0.0000 -0.0000 -0.0000 -0.0000 -0.0133 -0.0031 0.0257 -0.0043 ( 50.12%) -0.7079* C 2 s( 35.53%)p 1.81( 64.35%)d 0.00( 0.12%) -0.0001 -0.5960 0.0121 0.0003 -0.0003 -0.7022 0.0391 0.0075 -0.0002 -0.3848 -0.0240 0.0106 -0.0020 -0.0000 -0.0000 -0.0000 -0.0000 -0.0175 -0.0085 -0.0000 -0.0000 -0.0000 -0.0000 -0.0041 -0.0063 0.0268 -0.0054 211. (0.01384) BD*( 1) C 1 - C 6 ( 50.41%) 0.7100* C 1 s( 35.60%)p 1.81( 64.29%)d 0.00( 0.12%) 0.0001 0.5965 -0.0113 -0.0013 0.0003 0.0194 -0.0408 0.0051 -0.0022 0.8002 -0.0198 -0.0129 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0049 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.0111 -0.0267 0.0045 ( 49.59%) -0.7042* C 6 s( 36.51%)p 1.74( 63.38%)d 0.00( 0.11%) -0.0001 0.6038 -0.0215 0.0004 -0.0005 0.0278 -0.0366 0.0051 -0.0017 -0.7945 0.0186 0.0114 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0176 -0.0106 -0.0253 0.0026 212. (0.33491) BD*( 2) C 1 - C 6 ( 52.19%) 0.7224* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0209 0.0177 0.0024 0.0000 0.0000 -0.0099 -0.0001 0.0139 0.0067 0.0000 0.0000 0.0000 0.0000 ( 47.81%) -0.6915* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0207 0.0177 0.0016 0.0000 0.0000 -0.0147 0.0008 -0.0110 -0.0070 0.0000 0.0000 0.0000 0.0000 213. (0.01361) BD*( 1) C 1 - H 13 ( 39.68%) 0.6299* C 1 s( 28.21%)p 2.54( 71.74%)d 0.00( 0.05%) 0.0004 -0.5308 -0.0207 -0.0004 -0.0001 -0.7394 -0.0151 -0.0015 0.0014 0.4128 0.0062 0.0015 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.0147 0.0084 -0.0000 -0.0000 -0.0000 -0.0000 -0.0078 -0.0060 0.0072 0.0041 ( 60.32%) -0.7766* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 -0.0009 0.0181 -0.0098 -0.0000 214. (0.01583) BD*( 1) C 2 - C 3 ( 50.23%) 0.7088* C 2 s( 35.55%)p 1.81( 64.33%)d 0.00( 0.12%) 0.0001 0.5961 -0.0124 -0.0001 0.0003 -0.7092 0.0386 0.0076 -0.0004 0.3717 0.0241 -0.0105 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0175 -0.0083 0.0000 0.0000 0.0000 0.0000 0.0049 0.0066 -0.0268 0.0053 ( 49.77%) -0.7055* C 3 s( 36.21%)p 1.76( 63.68%)d 0.00( 0.11%) 0.0001 0.6016 -0.0121 -0.0004 -0.0002 0.6777 0.0034 -0.0123 0.0013 -0.4189 0.0431 0.0016 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0114 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0132 0.0039 -0.0260 0.0042 215. (0.34660) BD*( 2) C 2 - C 3 ( 48.14%) 0.6938* 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 -0.0209 -0.0163 -0.0017 -0.0000 -0.0000 0.0051 0.0049 -0.0136 -0.0043 -0.0000 -0.0000 -0.0000 -0.0000 ( 51.86%) -0.7201* 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 -0.0168 -0.0152 -0.0015 -0.0000 -0.0000 -0.0144 -0.0074 -0.0013 0.0026 -0.0000 -0.0000 -0.0000 -0.0000 216. (0.01383) BD*( 1) C 2 - H 12 ( 39.64%) 0.6296* C 2 s( 28.79%)p 2.47( 71.16%)d 0.00( 0.04%) -0.0004 0.5362 0.0204 0.0003 -0.0006 0.0079 0.0001 0.0000 0.0000 -0.8434 -0.0146 -0.0008 0.0024 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0160 -0.0103 -0.0068 -0.0044 ( 60.36%) -0.7769* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0010 -0.0001 0.0207 -0.0000 217. (0.01541) BD*( 1) C 3 - C 4 ( 50.62%) 0.7115* C 3 s( 35.43%)p 1.82( 64.46%)d 0.00( 0.12%) 0.0001 0.5950 -0.0137 -0.0009 0.0001 -0.0331 0.0418 -0.0047 0.0022 0.8007 -0.0204 -0.0126 0.0015 0.0000 0.0000 0.0000 0.0000 0.0043 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0162 -0.0115 -0.0271 0.0044 ( 49.38%) -0.7027* C 4 s( 36.77%)p 1.72( 63.12%)d 0.00( 0.12%) -0.0002 0.6060 -0.0210 -0.0000 -0.0001 -0.0154 0.0332 -0.0060 0.0016 -0.7933 0.0182 0.0105 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0092 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0172 -0.0108 -0.0256 0.0021 218. (0.01360) BD*( 1) C 3 - H 11 ( 39.69%) 0.6300* C 3 s( 28.25%)p 2.54( 71.70%)d 0.00( 0.05%) -0.0004 0.5311 0.0215 0.0012 0.0001 -0.7327 -0.0162 -0.0015 0.0013 -0.4240 -0.0058 -0.0014 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0148 0.0087 -0.0000 -0.0000 -0.0000 -0.0000 0.0077 0.0057 -0.0069 -0.0043 ( 60.31%) -0.7766* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0010 0.0179 0.0103 -0.0000 219. (0.02738) BD*( 1) C 4 - C 5 ( 50.40%) 0.7099* C 4 s( 34.65%)p 1.88( 65.21%)d 0.00( 0.14%) -0.0000 0.5886 -0.0034 -0.0008 0.0015 0.6783 0.0025 -0.0134 0.0032 0.4363 -0.0384 -0.0021 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0163 0.0103 0.0000 0.0000 0.0000 0.0000 0.0141 0.0036 -0.0288 0.0033 ( 49.60%) -0.7043* C 5 s( 37.95%)p 1.63( 62.00%)d 0.00( 0.06%) 0.0000 0.6160 0.0075 -0.0017 0.0001 -0.7058 0.0083 0.0073 0.0016 -0.3484 -0.0169 0.0067 0.0003 0.0000 0.0000 0.0000 0.0000 0.0121 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0118 -0.0029 -0.0138 -0.0041 220. (0.39005) BD*( 2) C 4 - C 5 ( 45.86%) 0.6772* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9993 -0.0251 -0.0185 -0.0029 -0.0000 -0.0000 -0.0197 -0.0030 -0.0007 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 ( 54.14%) -0.7358* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9994 -0.0204 -0.0178 -0.0065 -0.0000 -0.0000 0.0104 -0.0016 0.0186 0.0052 -0.0000 -0.0000 -0.0000 -0.0000 221. (0.01403) BD*( 1) C 4 - H 10 ( 39.92%) 0.6318* C 4 s( 28.44%)p 2.51( 71.51%)d 0.00( 0.05%) -0.0003 0.5329 0.0201 0.0003 -0.0015 -0.7329 0.0020 -0.0003 0.0038 0.4215 0.0162 -0.0020 -0.0015 -0.0000 -0.0000 -0.0000 -0.0000 -0.0090 -0.0119 -0.0000 -0.0000 -0.0000 -0.0000 0.0074 0.0055 -0.0134 -0.0012 ( 60.08%) -0.7751* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0010 0.0009 0.0188 -0.0102 -0.0000 222. (0.02508) BD*( 1) C 5 - C 6 ( 49.32%) 0.7023* C 5 s( 37.34%)p 1.68( 62.61%)d 0.00( 0.05%) 0.0000 -0.6111 -0.0035 0.0005 0.0002 -0.7079 0.0079 0.0068 0.0003 0.3522 0.0274 -0.0102 0.0011 -0.0000 -0.0000 -0.0000 -0.0000 0.0120 -0.0089 -0.0000 -0.0000 -0.0000 -0.0000 -0.0110 0.0035 0.0106 0.0000 ( 50.68%) -0.7119* C 6 s( 34.29%)p 1.91( 65.56%)d 0.00( 0.15%) -0.0001 -0.5856 0.0053 0.0006 -0.0016 0.6907 0.0026 -0.0137 0.0037 -0.4207 0.0380 0.0009 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0167 0.0095 -0.0000 -0.0000 -0.0000 -0.0000 -0.0158 -0.0039 0.0286 -0.0037 223. (0.02512) BD*( 1) C 5 - O 8 ( 67.09%) 0.8191* C 5 s( 24.45%)p 3.08( 75.43%)d 0.00( 0.12%) -0.0001 0.4940 -0.0205 0.0031 -0.0000 0.0036 -0.0129 0.0021 -0.0036 0.8673 -0.0419 -0.0119 -0.0063 0.0000 0.0000 0.0000 0.0000 -0.0027 -0.0064 0.0000 0.0000 0.0000 0.0000 -0.0219 0.0152 -0.0214 -0.0023 ( 32.91%) -0.5737* O 8 s( 34.53%)p 1.89( 65.21%)d 0.01( 0.25%) 0.0000 0.5876 -0.0077 -0.0056 -0.0000 -0.0398 0.0003 0.0042 0.0014 -0.8064 0.0113 0.0074 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0187 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0368 -0.0026 -0.0286 -0.0010 224. (0.01287) BD*( 1) C 6 - H 7 ( 39.10%) 0.6253* C 6 s( 29.08%)p 2.44( 70.88%)d 0.00( 0.04%) 0.0003 -0.5388 -0.0216 -0.0001 0.0009 -0.7211 -0.0033 -0.0007 0.0029 -0.4345 -0.0086 0.0018 0.0031 -0.0000 -0.0000 -0.0000 -0.0000 -0.0091 -0.0119 -0.0000 -0.0000 -0.0000 -0.0000 -0.0067 -0.0041 0.0118 0.0021 ( 60.90%) -0.7804* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 -0.0009 0.0172 0.0120 -0.0000 225. (0.00715) BD*( 1) O 8 - H 9 ( 26.14%) 0.5112* O 8 s( 20.80%)p 3.79( 78.84%)d 0.02( 0.36%) -0.0002 0.4561 -0.0002 0.0033 -0.0003 -0.8064 0.0098 0.0007 0.0017 0.3704 -0.0271 0.0037 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0047 -0.0046 -0.0000 -0.0000 -0.0000 -0.0000 0.0512 0.0015 -0.0307 0.0004 ( 73.86%) -0.8594* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0032 0.0006 0.0198 -0.0036 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) C 1 - C 6 90.0 90.1 90.0 91.4 1.2 -- -- -- 3. BD ( 2) C 1 - C 6 90.0 90.1 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 2) C 2 - C 3 90.0 150.2 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 90.7 90.0 89.5 1.1 -- -- -- 10. BD ( 1) C 4 - C 5 90.0 30.4 -- -- -- 90.0 207.5 2.9 11. BD ( 2) C 4 - C 5 90.0 30.4 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) C 4 - H 10 90.0 150.4 90.0 149.2 1.2 -- -- -- 13. BD ( 1) C 5 - C 6 90.0 330.6 90.0 331.9 1.3 -- -- -- 14. BD ( 1) C 5 - O 8 90.0 87.9 90.0 90.8 2.8 -- -- -- 16. BD ( 1) O 8 - H 9 90.0 158.3 90.0 156.4 1.9 -- -- -- 24. LP ( 1) O 8 -- -- 90.0 37.4 -- -- -- -- 25. LP ( 2) O 8 -- -- 0.0 0.0 -- -- -- -- 212. BD*( 2) C 1 - C 6 90.0 90.1 0.0 0.0 90.0 0.0 0.0 90.0 215. BD*( 2) C 2 - C 3 90.0 150.2 0.0 0.0 90.0 0.0 0.0 90.0 220. BD*( 2) C 4 - C 5 90.0 30.4 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 70. RY*( 1) C 3 1.26 1.96 0.044 1. BD ( 1) C 1 - C 2 / 71. RY*( 2) C 3 1.37 1.97 0.046 1. BD ( 1) C 1 - C 2 /136. RY*( 1) C 6 0.75 2.00 0.035 1. BD ( 1) C 1 - C 2 /137. RY*( 2) C 6 2.12 1.84 0.056 1. BD ( 1) C 1 - C 2 /211. BD*( 1) C 1 - C 6 2.72 1.27 0.053 1. BD ( 1) C 1 - C 2 /213. BD*( 1) C 1 - H 13 0.98 1.13 0.030 1. BD ( 1) C 1 - C 2 /214. BD*( 1) C 2 - C 3 2.81 1.27 0.053 1. BD ( 1) C 1 - C 2 /216. BD*( 1) C 2 - H 12 1.03 1.13 0.031 1. BD ( 1) C 1 - C 2 /218. BD*( 1) C 3 - H 11 2.62 1.13 0.049 1. BD ( 1) C 1 - C 2 /224. BD*( 1) C 6 - H 7 2.57 1.13 0.048 2. BD ( 1) C 1 - C 6 / 48. RY*( 1) C 2 1.33 1.99 0.046 2. BD ( 1) C 1 - C 6 / 49. RY*( 2) C 2 1.31 2.05 0.047 2. BD ( 1) C 1 - C 6 /114. RY*( 1) C 5 1.95 1.88 0.054 2. BD ( 1) C 1 - C 6 /116. RY*( 3) C 5 0.52 2.32 0.031 2. BD ( 1) C 1 - C 6 /210. BD*( 1) C 1 - C 2 2.74 1.27 0.053 2. BD ( 1) C 1 - C 6 /213. BD*( 1) C 1 - H 13 0.87 1.14 0.028 2. BD ( 1) C 1 - C 6 /216. BD*( 1) C 2 - H 12 2.44 1.14 0.047 2. BD ( 1) C 1 - C 6 /222. BD*( 1) C 5 - C 6 2.68 1.26 0.052 2. BD ( 1) C 1 - C 6 /223. BD*( 1) C 5 - O 8 3.96 1.04 0.057 2. BD ( 1) C 1 - C 6 /224. BD*( 1) C 6 - H 7 1.32 1.13 0.035 3. BD ( 2) C 1 - C 6 / 50. RY*( 3) C 2 1.18 0.70 0.028 3. BD ( 2) C 1 - C 6 /215. BD*( 2) C 2 - C 3 17.51 0.28 0.064 3. BD ( 2) C 1 - C 6 /220. BD*( 2) C 4 - C 5 23.03 0.27 0.072 4. BD ( 1) C 1 - H 13 / 48. RY*( 1) C 2 1.51 1.81 0.047 4. BD ( 1) C 1 - H 13 /136. RY*( 1) C 6 1.69 1.82 0.050 4. BD ( 1) C 1 - H 13 /210. BD*( 1) C 1 - C 2 0.57 1.09 0.022 4. BD ( 1) C 1 - H 13 /211. BD*( 1) C 1 - C 6 0.57 1.09 0.022 4. BD ( 1) C 1 - H 13 /214. BD*( 1) C 2 - C 3 3.74 1.09 0.057 4. BD ( 1) C 1 - H 13 /222. BD*( 1) C 5 - C 6 3.60 1.07 0.056 5. BD ( 1) C 2 - C 3 / 26. RY*( 1) C 1 1.33 1.97 0.046 5. BD ( 1) C 2 - C 3 / 27. RY*( 2) C 1 1.35 2.01 0.047 5. BD ( 1) C 2 - C 3 / 92. RY*( 1) C 4 0.63 1.99 0.032 5. BD ( 1) C 2 - C 3 / 93. RY*( 2) C 4 1.93 1.80 0.053 5. BD ( 1) C 2 - C 3 /210. BD*( 1) C 1 - C 2 2.79 1.27 0.053 5. BD ( 1) C 2 - C 3 /213. BD*( 1) C 1 - H 13 2.55 1.13 0.048 5. BD ( 1) C 2 - C 3 /216. BD*( 1) C 2 - H 12 1.04 1.14 0.031 5. BD ( 1) C 2 - C 3 /217. BD*( 1) C 3 - C 4 2.80 1.27 0.053 5. BD ( 1) C 2 - C 3 /218. BD*( 1) C 3 - H 11 1.02 1.13 0.030 5. BD ( 1) C 2 - C 3 /221. BD*( 1) C 4 - H 10 2.70 1.11 0.049 6. BD ( 2) C 2 - C 3 / 28. RY*( 3) C 1 1.57 0.81 0.035 6. BD ( 2) C 2 - C 3 / 95. RY*( 4) C 4 1.49 0.69 0.031 6. BD ( 2) C 2 - C 3 /212. BD*( 2) C 1 - C 6 22.27 0.28 0.071 6. BD ( 2) C 2 - C 3 /220. BD*( 2) C 4 - C 5 17.68 0.27 0.063 7. BD ( 1) C 2 - H 12 / 26. RY*( 1) C 1 1.52 1.79 0.047 7. BD ( 1) C 2 - H 12 / 70. RY*( 1) C 3 1.53 1.78 0.047 7. BD ( 1) C 2 - H 12 /210. BD*( 1) C 1 - C 2 0.66 1.09 0.024 7. BD ( 1) C 2 - H 12 /211. BD*( 1) C 1 - C 6 3.79 1.09 0.058 7. BD ( 1) C 2 - H 12 /214. BD*( 1) C 2 - C 3 0.68 1.09 0.024 7. BD ( 1) C 2 - H 12 /217. BD*( 1) C 3 - C 4 3.89 1.08 0.058 8. BD ( 1) C 3 - C 4 / 48. RY*( 1) C 2 1.38 1.99 0.047 8. BD ( 1) C 3 - C 4 / 49. RY*( 2) C 2 1.31 2.05 0.046 8. BD ( 1) C 3 - C 4 /115. RY*( 2) C 5 2.47 2.19 0.066 8. BD ( 1) C 3 - C 4 /214. BD*( 1) C 2 - C 3 2.75 1.28 0.053 8. BD ( 1) C 3 - C 4 /216. BD*( 1) C 2 - H 12 2.44 1.14 0.047 8. BD ( 1) C 3 - C 4 /218. BD*( 1) C 3 - H 11 0.88 1.14 0.028 8. BD ( 1) C 3 - C 4 /219. BD*( 1) C 4 - C 5 2.95 1.26 0.054 8. BD ( 1) C 3 - C 4 /221. BD*( 1) C 4 - H 10 1.35 1.12 0.035 8. BD ( 1) C 3 - C 4 /223. BD*( 1) C 5 - O 8 4.53 1.04 0.061 9. BD ( 1) C 3 - H 11 / 48. RY*( 1) C 2 1.57 1.81 0.048 9. BD ( 1) C 3 - H 11 / 92. RY*( 1) C 4 1.65 1.81 0.049 9. BD ( 1) C 3 - H 11 /210. BD*( 1) C 1 - C 2 3.73 1.09 0.057 9. BD ( 1) C 3 - H 11 /214. BD*( 1) C 2 - C 3 0.61 1.09 0.023 9. BD ( 1) C 3 - H 11 /217. BD*( 1) C 3 - C 4 0.55 1.09 0.022 9. BD ( 1) C 3 - H 11 /219. BD*( 1) C 4 - C 5 3.65 1.07 0.056 10. BD ( 1) C 4 - C 5 / 70. RY*( 1) C 3 1.38 1.98 0.047 10. BD ( 1) C 4 - C 5 / 71. RY*( 2) C 3 1.42 1.98 0.048 10. BD ( 1) C 4 - C 5 /136. RY*( 1) C 6 1.66 2.02 0.052 10. BD ( 1) C 4 - C 5 /137. RY*( 2) C 6 0.63 1.85 0.031 10. BD ( 1) C 4 - C 5 /217. BD*( 1) C 3 - C 4 3.08 1.28 0.056 10. BD ( 1) C 4 - C 5 /218. BD*( 1) C 3 - H 11 2.19 1.15 0.045 10. BD ( 1) C 4 - C 5 /221. BD*( 1) C 4 - H 10 0.94 1.13 0.029 10. BD ( 1) C 4 - C 5 /222. BD*( 1) C 5 - C 6 4.26 1.27 0.066 10. BD ( 1) C 4 - C 5 /224. BD*( 1) C 6 - H 7 2.03 1.14 0.043 11. BD ( 2) C 4 - C 5 / 72. RY*( 3) C 3 0.56 0.80 0.021 11. BD ( 2) C 4 - C 5 /138. RY*( 3) C 6 1.04 0.70 0.027 11. BD ( 2) C 4 - C 5 /164. RY*( 2) O 8 0.95 0.94 0.029 11. BD ( 2) C 4 - C 5 /212. BD*( 2) C 1 - C 6 16.67 0.29 0.063 11. BD ( 2) C 4 - C 5 /215. BD*( 2) C 2 - C 3 22.61 0.29 0.073 11. BD ( 2) C 4 - C 5 /220. BD*( 2) C 4 - C 5 0.53 0.28 0.011 12. BD ( 1) C 4 - H 10 / 70. RY*( 1) C 3 1.36 1.79 0.044 12. BD ( 1) C 4 - H 10 /114. RY*( 1) C 5 1.18 1.71 0.040 12. BD ( 1) C 4 - H 10 /118. RY*( 5) C 5 0.59 3.31 0.040 12. BD ( 1) C 4 - H 10 /214. BD*( 1) C 2 - C 3 3.60 1.10 0.056 12. BD ( 1) C 4 - H 10 /217. BD*( 1) C 3 - C 4 0.88 1.10 0.028 12. BD ( 1) C 4 - H 10 /222. BD*( 1) C 5 - C 6 3.91 1.09 0.058 12. BD ( 1) C 4 - H 10 /223. BD*( 1) C 5 - O 8 0.83 0.87 0.024 13. BD ( 1) C 5 - C 6 / 26. RY*( 1) C 1 1.40 1.98 0.047 13. BD ( 1) C 5 - C 6 / 27. RY*( 2) C 1 1.30 2.02 0.046 13. BD ( 1) C 5 - C 6 / 92. RY*( 1) C 4 1.62 2.00 0.051 13. BD ( 1) C 5 - C 6 /163. RY*( 1) O 8 0.78 1.52 0.031 13. BD ( 1) C 5 - C 6 /211. BD*( 1) C 1 - C 6 2.76 1.28 0.053 13. BD ( 1) C 5 - C 6 /213. BD*( 1) C 1 - H 13 2.26 1.14 0.045 13. BD ( 1) C 5 - C 6 /219. BD*( 1) C 4 - C 5 4.02 1.26 0.064 13. BD ( 1) C 5 - C 6 /221. BD*( 1) C 4 - H 10 2.33 1.12 0.046 13. BD ( 1) C 5 - C 6 /224. BD*( 1) C 6 - H 7 0.95 1.14 0.029 13. BD ( 1) C 5 - C 6 /225. BD*( 1) O 8 - H 9 1.64 1.10 0.038 14. BD ( 1) C 5 - O 8 /136. RY*( 1) C 6 0.56 2.22 0.031 14. BD ( 1) C 5 - O 8 /211. BD*( 1) C 1 - C 6 1.33 1.49 0.040 14. BD ( 1) C 5 - O 8 /217. BD*( 1) C 3 - C 4 1.14 1.48 0.037 14. BD ( 1) C 5 - O 8 /219. BD*( 1) C 4 - C 5 0.77 1.47 0.030 14. BD ( 1) C 5 - O 8 /222. BD*( 1) C 5 - C 6 0.62 1.47 0.027 15. BD ( 1) C 6 - H 7 / 26. RY*( 1) C 1 1.24 1.79 0.042 15. BD ( 1) C 6 - H 7 /115. RY*( 2) C 5 1.21 2.00 0.044 15. BD ( 1) C 6 - H 7 /210. BD*( 1) C 1 - C 2 3.73 1.09 0.057 15. BD ( 1) C 6 - H 7 /211. BD*( 1) C 1 - C 6 0.88 1.09 0.028 15. BD ( 1) C 6 - H 7 /219. BD*( 1) C 4 - C 5 4.07 1.07 0.059 15. BD ( 1) C 6 - H 7 /222. BD*( 1) C 5 - C 6 0.60 1.08 0.023 15. BD ( 1) C 6 - H 7 /223. BD*( 1) C 5 - O 8 1.02 0.85 0.026 16. BD ( 1) O 8 - H 9 /114. RY*( 1) C 5 3.08 1.93 0.069 16. BD ( 1) O 8 - H 9 /222. BD*( 1) C 5 - C 6 4.36 1.30 0.068 17. CR ( 1) C 1 / 49. RY*( 2) C 2 1.50 11.38 0.117 17. CR ( 1) C 1 /136. RY*( 1) C 6 0.54 11.34 0.070 17. CR ( 1) C 1 /137. RY*( 2) C 6 1.06 11.17 0.097 17. CR ( 1) C 1 /214. BD*( 1) C 2 - C 3 0.69 10.61 0.076 17. CR ( 1) C 1 /222. BD*( 1) C 5 - C 6 0.61 10.59 0.072 18. CR ( 1) C 2 / 27. RY*( 2) C 1 1.42 11.34 0.113 18. CR ( 1) C 2 / 71. RY*( 2) C 3 1.33 11.29 0.109 18. CR ( 1) C 2 /211. BD*( 1) C 1 - C 6 0.73 10.60 0.079 18. CR ( 1) C 2 /217. BD*( 1) C 3 - C 4 0.74 10.59 0.079 19. CR ( 1) C 3 / 49. RY*( 2) C 2 1.49 11.39 0.116 19. CR ( 1) C 3 / 92. RY*( 1) C 4 0.60 11.33 0.074 19. CR ( 1) C 3 / 93. RY*( 2) C 4 0.73 11.13 0.080 19. CR ( 1) C 3 / 94. RY*( 3) C 4 0.55 11.56 0.071 19. CR ( 1) C 3 /210. BD*( 1) C 1 - C 2 0.69 10.61 0.077 19. CR ( 1) C 3 /219. BD*( 1) C 4 - C 5 0.64 10.59 0.074 20. CR ( 1) C 4 / 71. RY*( 2) C 3 1.76 11.30 0.126 20. CR ( 1) C 4 /114. RY*( 1) C 5 1.87 11.22 0.129 20. CR ( 1) C 4 /214. BD*( 1) C 2 - C 3 0.74 10.61 0.079 20. CR ( 1) C 4 /222. BD*( 1) C 5 - C 6 0.86 10.59 0.086 20. CR ( 1) C 4 /223. BD*( 1) C 5 - O 8 0.74 10.37 0.079 21. CR ( 1) C 5 / 93. RY*( 2) C 4 1.70 11.21 0.123 21. CR ( 1) C 5 /137. RY*( 2) C 6 1.59 11.25 0.120 21. CR ( 1) C 5 /211. BD*( 1) C 1 - C 6 0.62 10.68 0.073 21. CR ( 1) C 5 /217. BD*( 1) C 3 - C 4 0.63 10.68 0.074 21. CR ( 1) C 5 /219. BD*( 1) C 4 - C 5 0.82 10.66 0.084 21. CR ( 1) C 5 /222. BD*( 1) C 5 - C 6 0.89 10.67 0.088 21. CR ( 1) C 5 /223. BD*( 1) C 5 - O 8 1.28 10.45 0.104 22. CR ( 1) C 6 / 27. RY*( 2) C 1 1.60 11.34 0.120 22. CR ( 1) C 6 /115. RY*( 2) C 5 2.15 11.51 0.140 22. CR ( 1) C 6 /210. BD*( 1) C 1 - C 2 0.77 10.60 0.081 22. CR ( 1) C 6 /219. BD*( 1) C 4 - C 5 0.95 10.58 0.090 22. CR ( 1) C 6 /223. BD*( 1) C 5 - O 8 0.62 10.36 0.072 23. CR ( 1) O 8 /114. RY*( 1) C 5 2.20 20.13 0.188 24. LP ( 1) O 8 /114. RY*( 1) C 5 3.10 1.80 0.067 24. LP ( 1) O 8 /116. RY*( 3) C 5 0.98 2.23 0.042 24. LP ( 1) O 8 /187. RY*( 3) H 9 0.57 2.17 0.031 24. LP ( 1) O 8 /219. BD*( 1) C 4 - C 5 6.13 1.17 0.076 25. LP ( 2) O 8 /117. RY*( 4) C 5 1.16 2.18 0.046 25. LP ( 2) O 8 /121. RY*( 8) C 5 1.01 1.43 0.035 25. LP ( 2) O 8 /185. RY*( 1) H 9 1.11 2.24 0.046 25. LP ( 2) O 8 /220. BD*( 2) C 4 - C 5 27.20 0.35 0.094 212. BD*( 2) C 1 - C 6 / 28. RY*( 3) C 1 1.01 0.53 0.050 212. BD*( 2) C 1 - C 6 /138. RY*( 3) C 6 3.01 0.41 0.077 215. BD*( 2) C 2 - C 3 / 50. RY*( 3) C 2 2.65 0.41 0.071 215. BD*( 2) C 2 - C 3 / 66. RY*( 19) C 2 0.61 0.38 0.033 215. BD*( 2) C 2 - C 3 / 72. RY*( 3) C 3 2.38 0.51 0.075 215. BD*( 2) C 2 - C 3 / 86. RY*( 17) C 3 0.85 0.43 0.041 215. BD*( 2) C 2 - C 3 / 95. RY*( 4) C 4 0.57 0.41 0.033 220. BD*( 2) C 4 - C 5 / 95. RY*( 4) C 4 2.15 0.42 0.061 220. BD*( 2) C 4 - C 5 / 99. RY*( 8) C 4 0.65 0.95 0.050 220. BD*( 2) C 4 - C 5 /130. RY*( 17) C 5 0.63 0.52 0.036 220. BD*( 2) C 4 - C 5 /164. RY*( 2) O 8 0.80 0.65 0.046 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6O) 1. BD ( 1) C 1 - C 2 1.97876 -0.69523 214(g),211(g),218(v),224(v) 137(v),71(v),70(v),216(g) 213(g),136(v) 2. BD ( 1) C 1 - C 6 1.97601 -0.69971 223(v),210(g),222(g),216(v) 114(v),48(v),224(g),49(v) 213(g),116(v) 3. BD ( 2) C 1 - C 6 1.69496 -0.25262 220(v),215(v),50(v) 4. BD ( 1) C 1 - H 13 1.97911 -0.51506 214(v),222(v),136(v),48(v) 211(g),210(g) 5. BD ( 1) C 2 - C 3 1.97850 -0.69756 217(g),210(g),221(v),213(v) 93(v),27(v),26(v),216(g) 218(g),92(v) 6. BD ( 2) C 2 - C 3 1.67951 -0.25069 212(v),220(v),28(v),95(v) 7. BD ( 1) C 2 - H 12 1.97909 -0.51309 217(v),211(v),70(v),26(v) 214(g),210(g) 8. BD ( 1) C 3 - C 4 1.97538 -0.70188 223(v),219(g),214(g),115(v) 216(v),48(v),221(g),49(v) 218(g) 9. BD ( 1) C 3 - H 11 1.97900 -0.51749 210(v),219(v),92(v),48(v) 214(g),217(g) 10. BD ( 1) C 4 - C 5 1.97830 -0.71264 222(g),217(g),218(v),224(v) 136(v),71(v),70(v),221(g) 137(v) 11. BD ( 2) C 4 - C 5 1.65769 -0.26268 215(v),212(v),138(v),164(v) 72(v) 12. BD ( 1) C 4 - H 10 1.97811 -0.52783 222(v),214(v),70(v),114(v) 217(g),223(v),118(v) 13. BD ( 1) C 5 - C 6 1.97336 -0.70375 219(g),211(g),221(v),213(v) 225(v),92(v),26(v),27(v) 224(g),163(v) 14. BD ( 1) C 5 - O 8 1.99429 -0.91492 211(v),217(v),219(g),222(g) 136(v) 15. BD ( 1) C 6 - H 7 1.97739 -0.51580 219(v),210(v),26(v),115(v) 223(v),211(g),222(g) 16. BD ( 1) O 8 - H 9 1.98749 -0.74552 222(v),114(v) 17. CR ( 1) C 1 1.99917 -10.03211 49(v),137(v),214(v),222(v) 136(v) 18. CR ( 1) C 2 1.99914 -10.02435 27(v),71(v),217(v),211(v) 19. CR ( 1) C 3 1.99917 -10.03361 49(v),93(v),210(v),219(v) 92(v),94(v) 20. CR ( 1) C 4 1.99903 -10.03224 114(v),71(v),222(v),223(v) 214(v) 21. CR ( 1) C 5 1.99877 -10.10651 93(v),137(v),223(g),222(g) 219(g),217(v),211(v) 22. CR ( 1) C 6 1.99903 -10.02560 115(v),27(v),219(v),210(v) 223(v) 23. CR ( 1) O 8 1.99975 -18.94605 114(v) 24. LP ( 1) O 8 1.98088 -0.61358 219(v),114(v),116(v),187(v) 25. LP ( 2) O 8 1.88297 -0.33009 220(v),117(v),185(v),121(v) 26. RY*( 1) C 1 0.00634 1.27197 27. RY*( 2) C 1 0.00226 1.31650 28. RY*( 3) C 1 0.00073 0.55963 29. RY*( 4) C 1 0.00069 1.51259 30. RY*( 5) C 1 0.00053 2.00986 31. RY*( 6) C 1 0.00048 2.66437 32. RY*( 7) C 1 0.00022 2.59173 33. RY*( 8) C 1 0.00012 1.88621 34. RY*( 9) C 1 0.00005 1.59065 35. RY*( 10) C 1 0.00004 2.72311 36. RY*( 11) C 1 0.00004 1.25400 37. RY*( 12) C 1 0.00004 2.28419 38. RY*( 13) C 1 0.00001 2.52910 39. RY*( 14) C 1 0.00001 2.81818 40. RY*( 15) C 1 0.00000 1.34721 41. RY*( 16) C 1 0.00000 2.68285 42. RY*( 17) C 1 0.00000 2.80556 43. RY*( 18) C 1 0.00000 1.05715 44. RY*( 19) C 1 0.00000 1.75797 45. RY*( 20) C 1 0.00000 2.51004 46. RY*( 21) C 1 0.00000 19.52849 47. RY*( 22) C 1 0.00000 3.41605 48. RY*( 1) C 2 0.00638 1.29307 49. RY*( 2) C 2 0.00219 1.35162 50. RY*( 3) C 2 0.00127 0.44376 51. RY*( 4) C 2 0.00074 1.32865 52. RY*( 5) C 2 0.00063 1.71727 53. RY*( 6) C 2 0.00033 3.13869 54. RY*( 7) C 2 0.00020 1.89298 55. RY*( 8) C 2 0.00012 1.42487 56. RY*( 9) C 2 0.00005 2.65887 57. RY*( 10) C 2 0.00004 3.77272 58. RY*( 11) C 2 0.00004 2.74933 59. RY*( 12) C 2 0.00001 3.09129 60. RY*( 13) C 2 0.00000 2.76048 61. RY*( 14) C 2 0.00000 17.54862 62. RY*( 15) C 2 0.00000 1.34571 63. RY*( 16) C 2 0.00000 2.76925 64. RY*( 17) C 2 0.00000 1.25250 65. RY*( 18) C 2 0.00000 2.96592 66. RY*( 19) C 2 0.00000 0.40992 67. RY*( 20) C 2 0.00001 1.83648 68. RY*( 21) C 2 0.00000 2.80414 69. RY*( 22) C 2 0.00000 3.47270 70. RY*( 1) C 3 0.00649 1.26522 71. RY*( 2) C 3 0.00233 1.27056 72. RY*( 3) C 3 0.00080 0.54178 73. RY*( 4) C 3 0.00071 1.79147 74. RY*( 5) C 3 0.00057 1.73697 75. RY*( 6) C 3 0.00047 2.75816 76. RY*( 7) C 3 0.00019 2.73243 77. RY*( 8) C 3 0.00013 1.63456 78. RY*( 9) C 3 0.00011 1.89272 79. RY*( 10) C 3 0.00009 1.23706 80. RY*( 11) C 3 0.00004 2.51337 81. RY*( 12) C 3 0.00004 2.34290 82. RY*( 13) C 3 0.00001 3.39576 83. RY*( 14) C 3 0.00000 2.81853 84. RY*( 15) C 3 0.00001 2.66034 85. RY*( 16) C 3 0.00000 2.69885 86. RY*( 17) C 3 0.00000 0.46013 87. RY*( 18) C 3 0.00000 2.80986 88. RY*( 19) C 3 0.00000 1.63235 89. RY*( 20) C 3 0.00000 18.57623 90. RY*( 21) C 3 0.00000 1.84250 91. RY*( 22) C 3 0.00000 3.41220 92. RY*( 1) C 4 0.00589 1.29431 93. RY*( 2) C 4 0.00281 1.09873 94. RY*( 3) C 4 0.00112 1.53071 95. RY*( 4) C 4 0.00100 0.43997 96. RY*( 5) C 4 0.00043 2.35716 97. RY*( 6) C 4 0.00029 1.35925 98. RY*( 7) C 4 0.00026 2.53692 99. RY*( 8) C 4 0.00019 0.96608 100. RY*( 9) C 4 0.00014 1.97930 101. RY*( 10) C 4 0.00007 4.31298 102. RY*( 11) C 4 0.00004 1.85382 103. RY*( 12) C 4 0.00004 1.87851 104. RY*( 13) C 4 0.00000 19.39102 105. RY*( 14) C 4 0.00001 2.49460 106. RY*( 15) C 4 0.00001 3.06895 107. RY*( 16) C 4 0.00001 1.72775 108. RY*( 17) C 4 0.00000 1.99485 109. RY*( 18) C 4 0.00000 2.29255 110. RY*( 19) C 4 0.00000 1.27794 111. RY*( 20) C 4 0.00000 2.81659 112. RY*( 21) C 4 0.00000 2.20544 113. RY*( 22) C 4 0.00000 3.51834 114. RY*( 1) C 5 0.00702 1.18311 115. RY*( 2) C 5 0.00313 1.48669 116. RY*( 3) C 5 0.00173 1.62034 117. RY*( 4) C 5 0.00140 1.84503 118. RY*( 5) C 5 0.00111 2.78454 119. RY*( 6) C 5 0.00072 1.95327 120. RY*( 7) C 5 0.00048 2.78268 121. RY*( 8) C 5 0.00030 1.10239 122. RY*( 9) C 5 0.00028 2.15445 123. RY*( 10) C 5 0.00016 1.69822 124. RY*( 11) C 5 0.00011 5.71370 125. RY*( 12) C 5 0.00006 3.14367 126. RY*( 13) C 5 0.00003 3.04792 127. RY*( 14) C 5 0.00002 3.07771 128. RY*( 15) C 5 0.00000 13.97296 129. RY*( 16) C 5 0.00000 1.72091 130. RY*( 17) C 5 0.00000 0.53988 131. RY*( 18) C 5 0.00000 1.93562 132. RY*( 19) C 5 0.00000 2.75753 133. RY*( 20) C 5 0.00000 2.64279 134. RY*( 21) C 5 0.00000 1.61963 135. RY*( 22) C 5 0.00000 3.61176 136. RY*( 1) C 6 0.00613 1.30725 137. RY*( 2) C 6 0.00276 1.14224 138. RY*( 3) C 6 0.00102 0.44177 139. RY*( 4) C 6 0.00097 1.62223 140. RY*( 5) C 6 0.00044 1.22717 141. RY*( 6) C 6 0.00038 2.30931 142. RY*( 7) C 6 0.00023 2.66945 143. RY*( 8) C 6 0.00020 1.41759 144. RY*( 9) C 6 0.00011 1.60596 145. RY*( 10) C 6 0.00009 2.37625 146. RY*( 11) C 6 0.00004 2.42195 147. RY*( 12) C 6 0.00004 3.24573 148. RY*( 13) C 6 0.00000 20.03524 149. RY*( 14) C 6 0.00001 2.58942 150. RY*( 15) C 6 0.00001 1.76148 151. RY*( 16) C 6 0.00000 2.13978 152. RY*( 17) C 6 0.00000 1.05804 153. RY*( 18) C 6 0.00000 2.22702 154. RY*( 19) C 6 0.00001 1.68245 155. RY*( 20) C 6 0.00001 2.95995 156. RY*( 21) C 6 0.00000 2.79368 157. RY*( 22) C 6 0.00000 3.46181 158. RY*( 1) H 7 0.00077 1.16882 159. RY*( 2) H 7 0.00021 1.95314 160. RY*( 3) H 7 0.00016 2.10857 161. RY*( 4) H 7 0.00004 2.60116 162. RY*( 5) H 7 0.00004 2.60826 163. RY*( 1) O 8 0.00226 0.81354 164. RY*( 2) O 8 0.00176 0.67436 165. RY*( 3) O 8 0.00033 1.31485 166. RY*( 4) O 8 0.00023 1.76633 167. RY*( 5) O 8 0.00017 1.91144 168. RY*( 6) O 8 0.00008 1.61961 169. RY*( 7) O 8 0.00005 3.80259 170. RY*( 8) O 8 0.00002 1.29583 171. RY*( 9) O 8 0.00000 1.71358 172. RY*( 10) O 8 0.00000 5.05671 173. RY*( 11) O 8 0.00001 1.01557 174. RY*( 12) O 8 0.00001 1.58738 175. RY*( 13) O 8 0.00000 49.68199 176. RY*( 14) O 8 0.00000 6.63412 177. RY*( 15) O 8 0.00000 1.19130 178. RY*( 16) O 8 0.00000 6.59521 179. RY*( 17) O 8 0.00000 1.71762 180. RY*( 18) O 8 0.00000 6.78540 181. RY*( 19) O 8 0.00000 3.17722 182. RY*( 20) O 8 0.00000 7.00137 183. RY*( 21) O 8 0.00000 4.77630 184. RY*( 22) O 8 0.00000 6.82332 185. RY*( 1) H 9 0.00077 1.91168 186. RY*( 2) H 9 0.00074 1.57859 187. RY*( 3) H 9 0.00048 1.55670 188. RY*( 4) H 9 0.00025 2.11444 189. RY*( 5) H 9 0.00001 2.60877 190. RY*( 1) H 10 0.00099 1.10448 191. RY*( 2) H 10 0.00024 1.93624 192. RY*( 3) H 10 0.00016 2.11444 193. RY*( 4) H 10 0.00004 2.58520 194. RY*( 5) H 10 0.00004 2.61276 195. RY*( 1) H 11 0.00057 1.11987 196. RY*( 2) H 11 0.00020 1.91474 197. RY*( 3) H 11 0.00016 2.15640 198. RY*( 4) H 11 0.00004 2.58048 199. RY*( 5) H 11 0.00004 2.64038 200. RY*( 1) H 12 0.00048 1.17723 201. RY*( 2) H 12 0.00021 1.92364 202. RY*( 3) H 12 0.00015 2.11988 203. RY*( 4) H 12 0.00005 2.55005 204. RY*( 5) H 12 0.00003 2.65011 205. RY*( 1) H 13 0.00055 1.11853 206. RY*( 2) H 13 0.00020 1.91633 207. RY*( 3) H 13 0.00016 2.16136 208. RY*( 4) H 13 0.00005 2.58630 209. RY*( 5) H 13 0.00004 2.63623 210. BD*( 1) C 1 - C 2 0.01606 0.57363 211. BD*( 1) C 1 - C 6 0.01384 0.57830 212. BD*( 2) C 1 - C 6 0.33491 0.03044 215(v),220(v),138(g),28(g) 213. BD*( 1) C 1 - H 13 0.01361 0.43624 214. BD*( 1) C 2 - C 3 0.01583 0.57604 215. BD*( 2) C 2 - C 3 0.34660 0.03059 212(v),220(v),50(g),72(g) 86(g),66(g),95(v) 216. BD*( 1) C 2 - H 12 0.01383 0.43845 217. BD*( 1) C 3 - C 4 0.01541 0.57000 218. BD*( 1) C 3 - H 11 0.01360 0.43338 219. BD*( 1) C 4 - C 5 0.02738 0.55704 220. BD*( 2) C 4 - C 5 0.39005 0.02093 212(v),215(v),95(g),164(v) 99(g),130(g) 221. BD*( 1) C 4 - H 10 0.01403 0.41350 222. BD*( 1) C 5 - C 6 0.02508 0.55937 223. BD*( 1) C 5 - O 8 0.02512 0.33883 224. BD*( 1) C 6 - H 7 0.01287 0.43191 225. BD*( 1) O 8 - H 9 0.00715 0.39285 ------------------------------- Total Lewis 48.62487 ( 97.2497%) Valence non-Lewis 1.28537 ( 2.5707%) Rydberg non-Lewis 0.08976 ( 0.1795%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C6H6O1\BESSELMAN\03-Aug-2 024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\C6H6O phenol Cs\\0,1\C\C,1,1.392835547\C,2,1.390320875,1,119. 2919268\C,3,1.391077715,2,120.4969622,1,0.,0\C,4,1.393299633,3,119.747 7116,2,0.,0\C,1,1.388557363,2,120.7500595,3,0.,0\H,6,1.0827435,1,121.3 835561,2,180.,0\O,5,1.370016051,6,117.3700153,1,180.,0\H,8,0.963757134 ,5,109.6168903,6,180.,0\H,4,1.085670743,5,119.9680792,6,180.,0\H,3,1.0 83610569,4,119.359718,5,180.,0\H,2,1.082714543,1,120.3857758,6,180.,0\ H,1,1.083659976,2,119.9738165,3,180.,0\\Version=ES64L-G16RevC.01\State =1-A'\HF=-307.5668809\RMSD=7.665e-09\Dipole=0.2460119,0.,0.4628342\Qua drupole=4.5012459,-4.1581611,-0.3430848,0.,2.3466158,0.\PG=CS [SG(C6H6 O1)]\\@ The archive entry for this job was punched. It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 1 minutes 34.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 34.7 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 22:07:36 2024.