Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146427/Gau-889475.inp" -scrdir="/scratch/webmo-1704971/146427/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 889477. 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; ------------------- C6H5F fluorobenzene ------------------- 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 F 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.3915 B2 1.39152 B3 1.39152 B4 1.3915 B5 1.38376 B6 1.35451 B7 1.0822 B8 1.08331 B9 1.08293 B10 1.08331 B11 1.0822 A1 120.43077 A2 119.87066 A3 120.43077 A4 118.38243 A5 118.74852 A6 119.68962 A7 119.47241 A8 120.06467 A9 119.47241 A10 121.92795 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.391495 3 6 0 1.199827 0.000000 2.096296 4 6 0 2.408563 0.000000 1.406885 5 6 0 2.426344 0.000000 0.015504 6 6 0 1.217425 0.000000 -0.657777 7 9 0 1.226079 0.000000 -2.012263 8 1 0 3.352060 0.000000 -0.545036 9 1 0 3.344796 0.000000 1.951887 10 1 0 1.192908 0.000000 3.179203 11 1 0 -0.943121 0.000000 1.924488 12 1 0 -0.918477 0.000000 -0.572323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391495 0.000000 3 C 2.415376 1.391520 0.000000 4 C 2.789355 2.408612 1.391520 0.000000 5 C 2.426394 2.789355 2.415376 1.391495 0.000000 6 C 1.383760 2.383619 2.754129 2.383619 1.383760 7 F 2.356369 3.617850 4.108643 3.617850 2.356369 8 H 3.396082 3.871235 3.407160 2.167991 1.082199 9 H 3.872663 3.391415 2.149824 1.083309 2.143159 10 H 3.395638 2.149169 1.082929 2.149169 3.395638 11 H 2.143159 1.083309 2.149824 3.391415 3.872663 12 H 1.082199 2.167991 3.407160 3.871235 3.396082 6 7 8 9 10 6 C 0.000000 7 F 1.354514 0.000000 8 H 2.137610 2.583128 0.000000 9 H 3.366905 4.494824 2.496933 0.000000 10 H 3.837058 5.191572 4.304869 2.477282 0.000000 11 H 3.366905 4.494824 4.954506 4.288004 2.477282 12 H 2.137610 2.583128 4.270624 4.954506 4.304869 11 12 11 H 0.000000 12 H 2.496933 0.000000 Stoichiometry C6H5F Framework group C2V[C2(HCCF),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.213197 0.259099 2 6 0 0.000000 1.204306 -1.132368 3 6 0 0.000000 0.000000 -1.829488 4 6 0 -0.000000 -1.204306 -1.132368 5 6 0 -0.000000 -1.213197 0.259099 6 6 0 -0.000000 0.000000 0.924641 7 9 0 -0.000000 0.000000 2.279155 8 1 0 0.000000 -2.135312 0.825542 9 1 0 0.000000 -2.144002 -1.671376 10 1 0 0.000000 0.000000 -2.912417 11 1 0 0.000000 2.144002 -1.671376 12 1 0 0.000000 2.135312 0.825542 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7047797 2.5710842 1.7723188 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 6 1.00 0.000000000000 0.1142710000D+05 0.1800930156D-02 0.1722350000D+04 0.1374190119D-01 0.3957460000D+03 0.6813340591D-01 0.1151390000D+03 0.2333250202D+00 0.3360260000D+02 0.5890860511D+00 0.4919010000D+01 0.2995050260D+00 SP 3 1.00 0.000000000000 0.5544410000D+02 0.1145360155D+00 0.3546088738D-01 0.1263230000D+02 0.9205121249D+00 0.2374509155D+00 0.3717560000D+01 -0.3378040458D-02 0.8204577080D+00 SP 1 1.00 0.000000000000 0.1165450000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3218920000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 101 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 71 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 37 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 219 basis functions, 334 primitive gaussians, 233 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.6782989777 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 219 RedAO= T EigKep= 3.69D-06 NBF= 91 24 37 67 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 91 24 37 67 ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -331.588963694 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.69251 -10.26396 -10.19007 -10.19006 -10.18724 Alpha occ. eigenvalues -- -10.18723 -10.18318 -1.22994 -0.87470 -0.76866 Alpha occ. eigenvalues -- -0.75954 -0.63453 -0.62296 -0.55660 -0.50679 Alpha occ. eigenvalues -- -0.49863 -0.47392 -0.45718 -0.44338 -0.40990 Alpha occ. eigenvalues -- -0.38337 -0.37425 -0.35885 -0.27306 -0.25909 Alpha virt. eigenvalues -- -0.02941 -0.01765 0.00272 0.01990 0.02522 Alpha virt. eigenvalues -- 0.03774 0.04695 0.05786 0.06498 0.08386 Alpha virt. eigenvalues -- 0.08488 0.08814 0.09918 0.12420 0.12653 Alpha virt. eigenvalues -- 0.13657 0.13769 0.13933 0.14415 0.14558 Alpha virt. eigenvalues -- 0.15013 0.18269 0.18996 0.19254 0.20093 Alpha virt. eigenvalues -- 0.20189 0.20757 0.20967 0.21880 0.22369 Alpha virt. eigenvalues -- 0.22842 0.26235 0.26782 0.29679 0.30448 Alpha virt. eigenvalues -- 0.30846 0.32958 0.34454 0.35686 0.37561 Alpha virt. eigenvalues -- 0.39058 0.44014 0.47424 0.47836 0.48838 Alpha virt. eigenvalues -- 0.50585 0.51011 0.51712 0.52536 0.53527 Alpha virt. eigenvalues -- 0.54212 0.55372 0.57373 0.59813 0.60963 Alpha virt. eigenvalues -- 0.61090 0.62788 0.63393 0.64441 0.66498 Alpha virt. eigenvalues -- 0.68648 0.70131 0.71350 0.74949 0.75113 Alpha virt. eigenvalues -- 0.76459 0.77966 0.79230 0.80541 0.81422 Alpha virt. eigenvalues -- 0.81795 0.82347 0.83322 0.86928 0.87829 Alpha virt. eigenvalues -- 0.89069 0.99399 0.99587 1.09216 1.10863 Alpha virt. eigenvalues -- 1.12681 1.14314 1.19910 1.20231 1.22372 Alpha virt. eigenvalues -- 1.29056 1.29143 1.30487 1.30852 1.31845 Alpha virt. eigenvalues -- 1.33212 1.34177 1.36712 1.39334 1.45768 Alpha virt. eigenvalues -- 1.47200 1.50415 1.50671 1.53819 1.54159 Alpha virt. eigenvalues -- 1.54666 1.59018 1.65499 1.66134 1.72962 Alpha virt. eigenvalues -- 1.76701 1.85240 1.85853 1.97694 2.04486 Alpha virt. eigenvalues -- 2.04720 2.12391 2.12604 2.17985 2.23225 Alpha virt. eigenvalues -- 2.32753 2.33961 2.39305 2.42567 2.53383 Alpha virt. eigenvalues -- 2.61264 2.63022 2.66011 2.71877 2.72584 Alpha virt. eigenvalues -- 2.74187 2.75883 2.77380 2.82294 2.82658 Alpha virt. eigenvalues -- 2.83202 2.86507 2.87122 2.93279 2.97561 Alpha virt. eigenvalues -- 3.03337 3.08213 3.08634 3.10582 3.12737 Alpha virt. eigenvalues -- 3.17965 3.20472 3.25330 3.26846 3.27559 Alpha virt. eigenvalues -- 3.28166 3.28663 3.33424 3.39010 3.40398 Alpha virt. eigenvalues -- 3.41056 3.42414 3.43304 3.54571 3.55893 Alpha virt. eigenvalues -- 3.56011 3.58326 3.58785 3.59135 3.64478 Alpha virt. eigenvalues -- 3.70247 3.72705 3.74350 3.76109 3.78811 Alpha virt. eigenvalues -- 3.82909 3.86816 3.86872 3.92595 3.93114 Alpha virt. eigenvalues -- 3.95468 4.00969 4.09500 4.50928 4.51728 Alpha virt. eigenvalues -- 4.63242 4.80617 4.81443 5.27640 6.32629 Alpha virt. eigenvalues -- 6.47991 6.74966 9.08174 9.13735 9.26152 Alpha virt. eigenvalues -- 9.51862 9.72772 23.59025 23.98256 23.99493 Alpha virt. eigenvalues -- 24.05101 24.09118 24.12400 66.85366 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (B2)--O Eigenvalues -- -24.69251 -10.26396 -10.19007 -10.19006 -10.18724 1 1 C 1S -0.00001 0.00216 0.03785 0.04296 0.39568 2 2S 0.00004 0.00189 0.03134 0.03526 0.32551 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00001 -0.00065 -0.00003 0.00017 0.00020 5 2PZ 0.00003 0.00050 -0.00057 -0.00048 0.00015 6 3S -0.00024 0.00026 0.00048 0.00382 0.01673 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00001 0.00260 0.00054 -0.00150 -0.00227 9 3PZ -0.00024 -0.00215 0.00228 0.00143 -0.00051 10 4S 0.00488 -0.00129 -0.00134 0.00314 -0.00808 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00338 0.00095 -0.00328 -0.00281 0.00282 13 4PZ -0.00422 -0.00417 0.00064 0.00011 -0.00013 14 5S 0.03477 0.00048 0.01512 -0.00854 0.02373 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY -0.00786 -0.00097 -0.00188 -0.00180 -0.00675 17 5PZ -0.00027 -0.00135 -0.00318 0.00593 0.00061 18 6D 0 0.00004 0.00005 -0.00008 0.00002 0.00046 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.00000 0.00009 0.00003 -0.00013 -0.00012 21 6D+2 0.00003 0.00010 -0.00006 -0.00013 -0.00076 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00050 0.00094 -0.00310 -0.00336 -0.00162 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.00025 0.00519 0.00058 0.00030 -0.00010 26 7D+2 -0.00008 0.00144 -0.00086 -0.00109 -0.00007 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S 0.00000 -0.00006 0.39551 0.39569 -0.04301 29 2S -0.00001 0.00005 0.32552 0.32553 -0.03546 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY -0.00002 -0.00009 -0.00005 0.00028 0.00006 32 2PZ 0.00002 0.00021 -0.00000 0.00005 0.00047 33 3S 0.00030 -0.00123 0.01490 0.01652 0.00010 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00007 0.00078 0.00040 -0.00205 -0.00057 36 3PZ 0.00014 -0.00172 0.00039 0.00033 -0.00128 37 4S -0.00590 0.00303 -0.00548 -0.00338 0.00495 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00086 -0.00134 0.00510 0.00049 -0.00405 40 4PZ -0.00183 -0.00222 -0.00126 -0.00290 -0.00128 41 5S -0.01919 -0.01550 -0.00403 0.01063 -0.02208 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00404 0.00368 -0.00197 -0.00003 0.00514 44 5PZ -0.00085 0.00015 -0.00241 0.00879 0.00276 45 6D 0 0.00004 -0.00018 0.00029 0.00044 -0.00007 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 -0.00001 -0.00005 -0.00007 0.00009 0.00010 48 6D+2 0.00001 0.00009 -0.00057 -0.00072 0.00005 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00037 -0.00052 0.00176 -0.00165 -0.00265 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 -0.00010 0.00203 0.00021 0.00086 0.00005 53 7D+2 0.00000 -0.00155 0.00037 -0.00026 -0.00104 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 C 1S -0.00000 -0.00012 0.03286 0.00000 0.00000 56 2S 0.00001 0.00006 0.02717 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00100 0.00009 59 2PZ -0.00002 0.00014 0.00046 0.00000 0.00000 60 3S -0.00018 -0.00167 0.00202 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00000 -0.00374 -0.00104 63 3PZ 0.00009 -0.00133 -0.00155 0.00000 0.00000 64 4S 0.00266 -0.00885 0.00329 0.00000 0.00000 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00000 0.00000 -0.00544 -0.00352 67 4PZ 0.00153 -0.00175 0.00512 0.00000 0.00000 68 5S 0.02050 0.02329 -0.00771 0.00000 0.00000 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00000 0.00800 0.00869 71 5PZ 0.00315 0.00397 0.00089 0.00000 0.00000 72 6D 0 0.00003 0.00005 0.00001 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 -0.00017 0.00000 75 6D+2 0.00003 0.00006 -0.00001 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 -0.00039 0.00042 0.00272 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 -0.00534 -0.00229 80 7D+2 -0.00039 0.00077 0.00315 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 C 1S 0.00000 -0.00006 0.39551 -0.39569 0.04301 83 2S -0.00001 0.00005 0.32552 -0.32553 0.03546 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00002 0.00009 0.00005 0.00028 0.00006 86 2PZ 0.00002 0.00021 -0.00000 -0.00005 -0.00047 87 3S 0.00030 -0.00123 0.01490 -0.01652 -0.00010 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00007 -0.00078 -0.00040 -0.00205 -0.00057 90 3PZ 0.00014 -0.00172 0.00039 -0.00033 0.00128 91 4S -0.00590 0.00303 -0.00548 0.00338 -0.00495 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PY -0.00086 0.00134 -0.00510 0.00049 -0.00405 94 4PZ -0.00183 -0.00222 -0.00126 0.00290 0.00128 95 5S -0.01919 -0.01550 -0.00403 -0.01063 0.02208 96 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 97 5PY -0.00404 -0.00368 0.00197 -0.00003 0.00514 98 5PZ -0.00085 0.00015 -0.00241 -0.00879 -0.00276 99 6D 0 0.00004 -0.00018 0.00029 -0.00044 0.00007 100 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 6D-1 0.00001 0.00005 0.00007 0.00009 0.00010 102 6D+2 0.00001 0.00009 -0.00057 0.00072 -0.00005 103 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D 0 -0.00037 -0.00052 0.00176 0.00165 0.00265 105 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 7D-1 0.00010 -0.00203 -0.00021 0.00086 0.00005 107 7D+2 0.00000 -0.00155 0.00037 0.00026 0.00104 108 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 5 C 1S -0.00001 0.00216 0.03785 -0.04296 -0.39568 110 2S 0.00004 0.00189 0.03134 -0.03526 -0.32551 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY -0.00001 0.00065 0.00003 0.00017 0.00020 113 2PZ 0.00003 0.00050 -0.00057 0.00048 -0.00015 114 3S -0.00024 0.00026 0.00048 -0.00382 -0.01673 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.00001 -0.00260 -0.00054 -0.00150 -0.00227 117 3PZ -0.00024 -0.00215 0.00228 -0.00143 0.00051 118 4S 0.00488 -0.00129 -0.00134 -0.00314 0.00808 119 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4PY 0.00338 -0.00095 0.00328 -0.00281 0.00282 121 4PZ -0.00422 -0.00417 0.00064 -0.00011 0.00013 122 5S 0.03477 0.00048 0.01512 0.00854 -0.02373 123 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 5PY 0.00786 0.00097 0.00188 -0.00180 -0.00675 125 5PZ -0.00027 -0.00135 -0.00318 -0.00593 -0.00061 126 6D 0 0.00004 0.00005 -0.00008 -0.00002 -0.00046 127 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 128 6D-1 0.00000 -0.00009 -0.00003 -0.00013 -0.00012 129 6D+2 0.00003 0.00010 -0.00006 0.00013 0.00076 130 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 131 7D 0 -0.00050 0.00094 -0.00310 0.00336 0.00162 132 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 133 7D-1 0.00025 -0.00519 -0.00058 0.00030 -0.00010 134 7D+2 -0.00008 0.00144 -0.00086 0.00109 0.00007 135 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 136 6 C 1S 0.00003 0.56299 -0.00025 0.00000 0.00000 137 2S -0.00012 0.46314 -0.00005 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00031 0.00102 140 2PZ -0.00007 0.00164 -0.00023 0.00000 0.00000 141 3S -0.00022 0.02230 -0.00161 0.00000 0.00000 142 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PY 0.00000 0.00000 0.00000 -0.00189 -0.00358 144 3PZ 0.00154 -0.00307 0.00165 0.00000 0.00000 145 4S 0.00304 -0.00509 -0.00147 0.00000 0.00000 146 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4PY 0.00000 0.00000 0.00000 -0.00229 0.00079 148 4PZ 0.01023 0.00013 0.00209 0.00000 0.00000 149 5S -0.05268 0.00611 -0.01569 0.00000 0.00000 150 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 5PY 0.00000 0.00000 0.00000 -0.00721 -0.00801 152 5PZ 0.00786 -0.00085 0.00432 0.00000 0.00000 153 6D 0 0.00017 0.00060 -0.00003 0.00000 0.00000 154 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 155 6D-1 0.00000 0.00000 0.00000 -0.00001 0.00008 156 6D+2 0.00014 -0.00094 0.00026 0.00000 0.00000 157 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 158 7D 0 0.00134 -0.00373 -0.00023 0.00000 0.00000 159 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 160 7D-1 0.00000 0.00000 0.00000 0.00408 0.00571 161 7D+2 -0.00081 -0.00148 -0.00144 0.00000 0.00000 162 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 163 7 F 1S 0.54768 -0.00004 0.00000 0.00000 0.00000 164 2S 0.47184 -0.00011 -0.00000 0.00000 0.00000 165 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 166 2PY 0.00000 0.00000 0.00000 0.00002 -0.00000 167 2PZ -0.00087 -0.00006 -0.00005 0.00000 0.00000 168 3S 0.01303 0.00081 0.00015 0.00000 0.00000 169 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 170 3PY 0.00000 0.00000 0.00000 -0.00006 0.00005 171 3PZ -0.00006 -0.00048 0.00020 0.00000 0.00000 172 4S -0.01235 0.00087 -0.00129 0.00000 0.00000 173 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 4PY 0.00000 0.00000 0.00000 -0.00128 -0.00200 175 4PZ 0.00367 0.00018 0.00028 0.00000 0.00000 176 5S -0.00025 0.00301 0.00020 0.00000 0.00000 177 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 5PY 0.00000 0.00000 0.00000 0.00112 0.00090 179 5PZ 0.00052 -0.00213 -0.00007 0.00000 0.00000 180 6D 0 0.00023 0.00025 0.00001 0.00000 0.00000 181 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 182 6D-1 0.00000 0.00000 0.00000 -0.00008 -0.00012 183 6D+2 0.00001 -0.00000 -0.00000 0.00000 0.00000 184 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 185 7D 0 -0.00071 -0.00082 -0.00009 0.00000 0.00000 186 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 187 7D-1 0.00000 0.00000 0.00000 0.00048 0.00066 188 7D+2 -0.00001 0.00001 0.00002 0.00000 0.00000 189 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 190 8 H 1S -0.00008 -0.00034 -0.00021 0.00016 -0.00026 191 2S 0.00127 -0.00202 -0.00085 0.00049 0.00141 192 3S 0.00094 0.00206 0.00204 -0.00128 -0.00067 193 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PY 0.00017 -0.00078 -0.00020 -0.00011 0.00067 195 4PZ 0.00007 -0.00023 0.00067 -0.00060 -0.00080 196 9 H 1S -0.00003 -0.00002 0.00028 -0.00027 0.00022 197 2S 0.00012 -0.00094 -0.00326 0.00154 0.00016 198 3S -0.00003 0.00007 0.00049 -0.00091 -0.00124 199 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 200 4PY 0.00005 -0.00007 -0.00140 0.00068 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0.52988 63 3PZ 0.50930 64 4S 0.37974 65 4PX 0.35067 66 4PY 0.15483 67 4PZ 0.21742 68 5S 0.02360 69 5PX 0.02429 70 5PY -0.01411 71 5PZ 0.01279 72 6D 0 0.00405 73 6D+1 0.00073 74 6D-1 0.00568 75 6D+2 0.00302 76 6D-2 0.00181 77 7D 0 0.01604 78 7D+1 0.00500 79 7D-1 0.01303 80 7D+2 0.01046 81 7D-2 0.02516 82 4 C 1S 1.10327 83 2S 0.88523 84 2PX 0.17044 85 2PY 0.24032 86 2PZ 0.24077 87 3S 0.78038 88 3PX 0.41856 89 3PY 0.51859 90 3PZ 0.52552 91 4S 0.36588 92 4PX 0.33995 93 4PY 0.19019 94 4PZ 0.16691 95 5S 0.01867 96 5PX 0.02027 97 5PY 0.00558 98 5PZ -0.01640 99 6D 0 0.00488 100 6D+1 0.00176 101 6D-1 0.00535 102 6D+2 0.00245 103 6D-2 0.00103 104 7D 0 0.01329 105 7D+1 0.02256 106 7D-1 0.02033 107 7D+2 0.00582 108 7D-2 0.01022 109 5 C 1S 1.10320 110 2S 0.88518 111 2PX 0.18037 112 2PY 0.23650 113 2PZ 0.24311 114 3S 0.77480 115 3PX 0.43856 116 3PY 0.50977 117 3PZ 0.52798 118 4S 0.38906 119 4PX 0.35451 120 4PY 0.20824 121 4PZ 0.20376 122 5S -0.10814 123 5PX 0.02183 124 5PY -0.00036 125 5PZ -0.06297 126 6D 0 0.00424 127 6D+1 0.00153 128 6D-1 0.00572 129 6D+2 0.00231 130 6D-2 0.00111 131 7D 0 0.00701 132 7D+1 0.02003 133 7D-1 0.02282 134 7D+2 0.00506 135 7D-2 0.01137 136 6 C 1S 1.10347 137 2S 0.88505 138 2PX 0.18983 139 2PY 0.26677 140 2PZ 0.17092 141 3S 0.79008 142 3PX 0.45915 143 3PY 0.56810 144 3PZ 0.38356 145 4S 0.26040 146 4PX 0.30107 147 4PY 0.06283 148 4PZ -0.13415 149 5S 0.21531 150 5PX 0.01059 151 5PY 0.15678 152 5PZ -0.00285 153 6D 0 0.01031 154 6D+1 0.00424 155 6D-1 0.00925 156 6D+2 0.00308 157 6D-2 0.00223 158 7D 0 0.03484 159 7D+1 0.03682 160 7D-1 0.06750 161 7D+2 0.01342 162 7D-2 0.03096 163 7 F 1S 1.07732 164 2S 0.91711 165 2PX 0.42341 166 2PY 0.43447 167 2PZ 0.32422 168 3S 1.08009 169 3PX 0.82301 170 3PY 0.83886 171 3PZ 0.67806 172 4S 0.93795 173 4PX 0.61783 174 4PY 0.62767 175 4PZ 0.47656 176 5S 0.01580 177 5PX 0.02439 178 5PY 0.03192 179 5PZ 0.00159 180 6D 0 0.00044 181 6D+1 0.00012 182 6D-1 0.00012 183 6D+2 0.00000 184 6D-2 0.00000 185 7D 0 0.00759 186 7D+1 0.00424 187 7D-1 0.00290 188 7D+2 0.00006 189 7D-2 0.00001 190 8 H 1S 0.27821 191 2S 0.51906 192 3S 0.07432 193 4PX 0.00642 194 4PY 0.01396 195 4PZ 0.00757 196 9 H 1S 0.28054 197 2S 0.52503 198 3S 0.07824 199 4PX 0.00616 200 4PY 0.01437 201 4PZ 0.00699 202 10 H 1S 0.28064 203 2S 0.52577 204 3S 0.07976 205 4PX 0.00644 206 4PY 0.00337 207 4PZ 0.01790 208 11 H 1S 0.28054 209 2S 0.52503 210 3S 0.07824 211 4PX 0.00616 212 4PY 0.01437 213 4PZ 0.00699 214 12 H 1S 0.27821 215 2S 0.51906 216 3S 0.07432 217 4PX 0.00642 218 4PY 0.01396 219 4PZ 0.00757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.328679 0.350635 0.249561 -0.436806 -0.423873 -0.253339 2 C 0.350635 5.129887 0.320056 0.158115 -0.436806 0.232759 3 C 0.249561 0.320056 5.155160 0.320056 0.249561 -0.500434 4 C -0.436806 0.158115 0.320056 5.129887 0.350635 0.232759 5 C -0.423873 -0.436806 0.249561 0.350635 6.328679 -0.253339 6 C -0.253339 0.232759 -0.500434 0.232759 -0.253339 6.049616 7 F -0.293640 0.012754 -0.038661 0.012754 -0.293640 0.583462 8 H 0.037353 -0.011549 0.029821 -0.075250 0.465232 -0.102339 9 H -0.009106 0.027247 -0.061990 0.426123 -0.056203 0.009006 10 H 0.028126 -0.072156 0.431308 -0.072156 0.028126 -0.005273 11 H -0.056203 0.426123 -0.061990 0.027247 -0.009106 0.009006 12 H 0.465232 -0.075250 0.029821 -0.011549 0.037353 -0.102339 7 8 9 10 11 12 1 C -0.293640 0.037353 -0.009106 0.028126 -0.056203 0.465232 2 C 0.012754 -0.011549 0.027247 -0.072156 0.426123 -0.075250 3 C -0.038661 0.029821 -0.061990 0.431308 -0.061990 0.029821 4 C 0.012754 -0.075250 0.426123 -0.072156 0.027247 -0.011549 5 C -0.293640 0.465232 -0.056203 0.028126 -0.009106 0.037353 6 C 0.583462 -0.102339 0.009006 -0.005273 0.009006 -0.102339 7 F 9.363014 0.000225 -0.000434 0.000122 -0.000434 0.000225 8 H 0.000225 0.562440 -0.005813 -0.000372 0.000103 -0.000317 9 H -0.000434 -0.005813 0.588420 -0.005601 -0.000439 0.000103 10 H 0.000122 -0.000372 -0.005601 0.587717 -0.005601 -0.000372 11 H -0.000434 0.000103 -0.000439 -0.005601 0.588420 -0.005813 12 H 0.000225 -0.000317 0.000103 -0.000372 -0.005813 0.562440 Mulliken charges: 1 1 C 0.013380 2 C -0.061816 3 C -0.122269 4 C -0.061816 5 C 0.013380 6 C 0.100453 7 F -0.345749 8 H 0.100465 9 H 0.088688 10 H 0.086131 11 H 0.088688 12 H 0.100465 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.113845 2 C 0.026872 3 C -0.036138 4 C 0.026872 5 C 0.113845 6 C 0.100453 7 F -0.345749 Electronic spatial extent (au): = 649.1582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -1.6393 Tot= 1.6393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5022 YY= -34.6511 ZZ= -41.0434 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7699 YY= 5.0811 ZZ= -1.3111 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6097 XYY= 0.0000 XXY= -0.0000 XXZ= 8.8667 XZZ= 0.0000 YZZ= -0.0000 YYZ= 4.8232 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.8995 YYYY= -269.0158 ZZZZ= -480.6502 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -64.6443 XXZZ= -93.9010 YYZZ= -118.3652 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.696782989777D+02 E-N=-1.315169425733D+03 KE= 3.303193809666D+02 Symmetry A1 KE= 2.325582134033D+02 Symmetry A2 KE= 2.243119510157D+00 Symmetry B1 KE= 1.059609312320D+01 Symmetry B2 KE= 8.492195492996D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -24.692510 37.180858 2 (A1)--O -10.263965 15.957240 3 (A1)--O -10.190068 15.953065 4 (B2)--O -10.190064 15.951605 5 (B2)--O -10.187238 15.951669 6 (A1)--O -10.187231 15.951977 7 (A1)--O -10.183181 15.953005 8 (A1)--O -1.229942 3.678453 9 (A1)--O -0.874702 1.564420 10 (B2)--O -0.768657 1.622358 11 (A1)--O -0.759544 1.833283 12 (B2)--O -0.634529 1.527828 13 (A1)--O -0.622958 1.958724 14 (A1)--O -0.556603 1.739760 15 (A1)--O -0.506785 1.626812 16 (B2)--O -0.498629 1.845693 17 (B1)--O -0.473920 2.528462 18 (A1)--O -0.457180 1.387934 19 (B2)--O -0.443379 1.247686 20 (B2)--O -0.409900 2.531269 21 (A1)--O -0.383365 1.493575 22 (B1)--O -0.374253 1.310048 23 (B2)--O -0.358851 1.782870 24 (A2)--O -0.273055 1.121560 25 (B1)--O -0.259088 1.459537 26 (A2)--V -0.029412 1.252466 27 (B1)--V -0.017647 1.430527 28 (A1)--V 0.002721 0.325828 29 (B2)--V 0.019896 0.264232 30 (A1)--V 0.025216 0.316364 31 (A1)--V 0.037743 0.439235 32 (B2)--V 0.046951 0.286444 33 (B1)--V 0.057861 0.259500 34 (A1)--V 0.064977 0.372213 35 (A1)--V 0.083863 0.333288 36 (A2)--V 0.084877 0.261120 37 (B1)--V 0.088145 0.333951 38 (B2)--V 0.099177 0.265782 39 (B1)--V 0.124204 0.959846 40 (A1)--V 0.126525 0.974567 41 (A2)--V 0.136567 0.402975 42 (B1)--V 0.137687 0.487448 43 (B2)--V 0.139326 0.350223 44 (A1)--V 0.144151 0.346453 45 (B2)--V 0.145576 0.308794 46 (A1)--V 0.150126 0.835580 47 (A1)--V 0.182693 0.799305 48 (B2)--V 0.189961 0.615890 49 (B1)--V 0.192543 0.917703 50 (B2)--V 0.200931 0.627515 51 (A1)--V 0.201887 0.438580 52 (A1)--V 0.207566 0.643355 53 (B2)--V 0.209672 0.373787 54 (A1)--V 0.218804 1.518639 55 (A1)--V 0.223691 0.820167 56 (B2)--V 0.228421 0.834522 57 (B2)--V 0.262349 0.335718 58 (A1)--V 0.267820 0.549648 59 (A1)--V 0.296791 1.316975 60 (B1)--V 0.304479 0.828308 61 (B2)--V 0.308456 1.333691 62 (A1)--V 0.329579 1.312140 63 (B2)--V 0.344544 1.660634 64 (A1)--V 0.356859 0.900577 65 (B2)--V 0.375605 1.088820 66 (A1)--V 0.390580 1.378495 67 (A1)--V 0.440143 1.365981 68 (B2)--V 0.474238 1.357726 69 (B1)--V 0.478360 1.000990 70 (A1)--V 0.488382 1.736504 71 (B2)--V 0.505848 1.391784 72 (A1)--V 0.510110 1.560618 73 (B1)--V 0.517120 1.393859 74 (A2)--V 0.525364 1.249400 75 (A1)--V 0.535269 1.369804 76 (B1)--V 0.542118 1.284453 77 (B2)--V 0.553724 1.513584 78 (B2)--V 0.573731 1.792295 79 (A2)--V 0.598130 1.486796 80 (A1)--V 0.609626 1.939690 81 (B1)--V 0.610897 1.496413 82 (A2)--V 0.627883 1.250353 83 (B2)--V 0.633927 1.767502 84 (A1)--V 0.644412 1.565111 85 (B1)--V 0.664981 1.568050 86 (B2)--V 0.686481 1.722883 87 (A1)--V 0.701308 2.353443 88 (A1)--V 0.713496 1.558607 89 (A1)--V 0.749491 2.310771 90 (A2)--V 0.751135 1.405819 91 (B2)--V 0.764595 2.292016 92 (B1)--V 0.779659 1.476033 93 (B2)--V 0.792296 2.133240 94 (A1)--V 0.805408 1.809758 95 (B2)--V 0.814223 1.614171 96 (A1)--V 0.817952 1.733456 97 (A2)--V 0.823467 1.560953 98 (A1)--V 0.833215 2.049795 99 (B1)--V 0.869284 1.667627 100 (B2)--V 0.878294 1.548941 101 (A1)--V 0.890686 1.781282 102 (A1)--V 0.993991 1.675300 103 (B2)--V 0.995871 1.752567 104 (B2)--V 1.092156 1.740113 105 (A2)--V 1.108627 1.664205 106 (B1)--V 1.126813 1.729422 107 (A1)--V 1.143142 2.436914 108 (A1)--V 1.199099 2.221074 109 (A2)--V 1.202310 1.872165 110 (B1)--V 1.223723 1.924720 111 (B1)--V 1.290555 1.977211 112 (A1)--V 1.291434 2.748524 113 (B2)--V 1.304867 2.579669 114 (A1)--V 1.308517 2.343185 115 (B2)--V 1.318449 2.481311 116 (B2)--V 1.332122 2.413773 117 (A1)--V 1.341766 2.242701 118 (A1)--V 1.367123 2.760959 119 (B1)--V 1.393339 3.340963 120 (B2)--V 1.457685 2.752227 121 (A1)--V 1.471996 2.457724 122 (B2)--V 1.504146 2.684588 123 (A1)--V 1.506715 2.880596 124 (A1)--V 1.538187 2.544865 125 (B2)--V 1.541594 2.835969 126 (A2)--V 1.546658 2.082746 127 (B2)--V 1.590181 3.072468 128 (B1)--V 1.654987 2.356609 129 (B2)--V 1.661337 2.874995 130 (A1)--V 1.729619 3.456931 131 (A2)--V 1.767011 2.599683 132 (A1)--V 1.852398 2.963991 133 (B1)--V 1.858528 2.692969 134 (A2)--V 1.976944 2.702028 135 (A1)--V 2.044861 5.104517 136 (B2)--V 2.047204 2.985947 137 (B1)--V 2.123907 3.028870 138 (A2)--V 2.126040 3.282561 139 (A1)--V 2.179846 3.686148 140 (A1)--V 2.232249 3.949985 141 (B2)--V 2.327529 4.613245 142 (A1)--V 2.339612 3.772530 143 (B2)--V 2.393053 3.748991 144 (B1)--V 2.425672 3.959154 145 (A1)--V 2.533834 4.269993 146 (B1)--V 2.612642 6.200601 147 (A1)--V 2.630215 3.948372 148 (B2)--V 2.660105 3.579496 149 (A1)--V 2.718768 4.506764 150 (B2)--V 2.725837 4.137886 151 (B2)--V 2.741875 4.063040 152 (A1)--V 2.758834 4.212304 153 (A1)--V 2.773804 4.665544 154 (B2)--V 2.822944 4.446122 155 (A2)--V 2.826577 6.263519 156 (B1)--V 2.832024 6.263865 157 (A2)--V 2.865075 6.237617 158 (B1)--V 2.871219 6.024718 159 (A1)--V 2.932793 4.983683 160 (B2)--V 2.975612 5.400307 161 (A2)--V 3.033366 4.628098 162 (B2)--V 3.082127 5.482137 163 (A1)--V 3.086344 4.841873 164 (B1)--V 3.105819 6.416206 165 (B1)--V 3.127371 4.887887 166 (B2)--V 3.179651 5.766615 167 (A1)--V 3.204725 4.877687 168 (B2)--V 3.253301 5.202794 169 (A2)--V 3.268455 4.917586 170 (A1)--V 3.275588 5.032189 171 (B1)--V 3.281657 4.913588 172 (A2)--V 3.286633 4.918516 173 (B1)--V 3.334237 5.016394 174 (A1)--V 3.390102 6.009438 175 (B2)--V 3.403977 6.612127 176 (A1)--V 3.410561 6.018960 177 (A1)--V 3.424143 5.890556 178 (B2)--V 3.433037 5.074209 179 (B2)--V 3.545714 6.804892 180 (A2)--V 3.558931 5.307053 181 (B1)--V 3.560111 5.312865 182 (A1)--V 3.583261 6.878200 183 (B1)--V 3.587846 5.348320 184 (A2)--V 3.591352 5.360253 185 (B1)--V 3.644781 5.308837 186 (A1)--V 3.702469 6.436223 187 (B2)--V 3.727048 6.247909 188 (A2)--V 3.743499 5.528981 189 (A1)--V 3.761086 6.165438 190 (B2)--V 3.788113 6.046587 191 (A1)--V 3.829092 6.305462 192 (B2)--V 3.868159 6.387910 193 (A1)--V 3.868723 6.228772 194 (B2)--V 3.925954 6.164369 195 (A1)--V 3.931135 6.235096 196 (A1)--V 3.954683 5.883636 197 (B2)--V 4.009691 5.727069 198 (A1)--V 4.095001 6.099603 199 (A1)--V 4.509277 6.870500 200 (B2)--V 4.517285 6.794631 201 (A1)--V 4.632416 7.092529 202 (A1)--V 4.806169 7.697487 203 (B2)--V 4.814427 7.660402 204 (B2)--V 5.276396 8.290311 205 (B1)--V 6.326293 15.120659 206 (B2)--V 6.479906 15.187946 207 (A1)--V 6.749661 15.329801 208 (A2)--V 9.081735 13.759962 209 (A1)--V 9.137352 13.811932 210 (B1)--V 9.261521 13.952105 211 (B2)--V 9.518623 14.179068 212 (A1)--V 9.727723 14.429685 213 (A1)--V 23.590252 60.248827 214 (B2)--V 23.982558 60.348702 215 (A1)--V 23.994929 60.357527 216 (A1)--V 24.051009 60.420738 217 (B2)--V 24.091185 60.439330 218 (A1)--V 24.124001 60.385210 219 (A1)--V 66.853662 163.859012 Total kinetic energy from orbitals= 3.303193809666D+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: C6H5F fluorobenzene Storage needed: 144879 in NPA, 192672 in NBO ( 104856784 available) GSVD: LWork= 20121 too small for GESVD, short by 34515 words or 34515 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99902 -10.04059 2 C 1 S Val( 2S) 0.95951 -0.18283 3 C 1 S Ryd( 3S) 0.00154 1.01206 4 C 1 S Ryd( 4S) 0.00007 1.44017 5 C 1 S Ryd( 5S) 0.00001 21.27774 6 C 1 px Val( 2p) 1.03352 -0.12483 7 C 1 px Ryd( 4p) 0.00141 0.51213 8 C 1 px Ryd( 3p) 0.00038 0.34578 9 C 1 px Ryd( 5p) 0.00002 2.70593 10 C 1 py Val( 2p) 1.14876 -0.07997 11 C 1 py Ryd( 4p) 0.00472 1.08907 12 C 1 py Ryd( 3p) 0.00031 0.56226 13 C 1 py Ryd( 5p) 0.00013 3.26031 14 C 1 pz Val( 2p) 1.10687 -0.07228 15 C 1 pz Ryd( 4p) 0.00568 0.97603 16 C 1 pz Ryd( 3p) 0.00029 0.60905 17 C 1 pz Ryd( 5p) 0.00017 3.26566 18 C 1 dxy Ryd( 3d) 0.00065 1.32872 19 C 1 dxy Ryd( 4d) 0.00003 3.00916 20 C 1 dxz Ryd( 3d) 0.00023 1.36572 21 C 1 dxz Ryd( 4d) 0.00013 3.03267 22 C 1 dyz Ryd( 3d) 0.00099 2.12151 23 C 1 dyz Ryd( 4d) 0.00076 3.56594 24 C 1 dx2y2 Ryd( 3d) 0.00145 1.83991 25 C 1 dx2y2 Ryd( 4d) 0.00010 3.37448 26 C 1 dz2 Ryd( 3d) 0.00109 2.11200 27 C 1 dz2 Ryd( 4d) 0.00020 3.50124 28 C 2 S Cor( 1S) 1.99917 -10.04394 29 C 2 S Val( 2S) 0.95152 -0.17924 30 C 2 S Ryd( 3S) 0.00123 1.30051 31 C 2 S Ryd( 4S) 0.00010 1.90267 32 C 2 S Ryd( 5S) 0.00000 20.44536 33 C 2 px Val( 2p) 0.98783 -0.12032 34 C 2 px Ryd( 4p) 0.00093 0.50516 35 C 2 px Ryd( 3p) 0.00033 0.31132 36 C 2 px Ryd( 5p) 0.00002 2.74086 37 C 2 py Val( 2p) 1.14850 -0.06550 38 C 2 py Ryd( 4p) 0.00624 1.00612 39 C 2 py Ryd( 3p) 0.00027 0.38251 40 C 2 py Ryd( 5p) 0.00009 3.45023 41 C 2 pz Val( 2p) 1.07861 -0.06106 42 C 2 pz Ryd( 4p) 0.00476 0.89368 43 C 2 pz Ryd( 3p) 0.00040 0.47509 44 C 2 pz Ryd( 5p) 0.00017 3.42792 45 C 2 dxy Ryd( 3d) 0.00030 1.35651 46 C 2 dxy Ryd( 4d) 0.00009 2.95291 47 C 2 dxz Ryd( 3d) 0.00027 1.41606 48 C 2 dxz Ryd( 4d) 0.00013 3.00728 49 C 2 dyz Ryd( 3d) 0.00079 2.11479 50 C 2 dyz Ryd( 4d) 0.00071 3.54567 51 C 2 dx2y2 Ryd( 3d) 0.00118 1.74695 52 C 2 dx2y2 Ryd( 4d) 0.00024 3.31339 53 C 2 dz2 Ryd( 3d) 0.00095 2.18512 54 C 2 dz2 Ryd( 4d) 0.00036 3.47482 55 C 3 S Cor( 1S) 1.99914 -10.03657 56 C 3 S Val( 2S) 0.94903 -0.17357 57 C 3 S Ryd( 3S) 0.00127 0.99346 58 C 3 S Ryd( 4S) 0.00009 1.36112 59 C 3 S Ryd( 5S) 0.00001 21.32193 60 C 3 px Val( 2p) 1.01682 -0.11786 61 C 3 px Ryd( 4p) 0.00119 0.50162 62 C 3 px Ryd( 3p) 0.00031 0.30808 63 C 3 px Ryd( 5p) 0.00002 2.74573 64 C 3 py Val( 2p) 1.06202 -0.05986 65 C 3 py Ryd( 4p) 0.00464 0.77844 66 C 3 py Ryd( 3p) 0.00051 0.55500 67 C 3 py Ryd( 5p) 0.00020 3.36993 68 C 3 pz Val( 2p) 1.17345 -0.06470 69 C 3 pz Ryd( 4p) 0.00670 1.05589 70 C 3 pz Ryd( 3p) 0.00024 0.44919 71 C 3 pz Ryd( 5p) 0.00005 3.41973 72 C 3 dxy Ryd( 3d) 0.00015 1.48613 73 C 3 dxy Ryd( 4d) 0.00014 2.98489 74 C 3 dxz Ryd( 3d) 0.00036 1.38027 75 C 3 dxz Ryd( 4d) 0.00006 2.88423 76 C 3 dyz Ryd( 3d) 0.00081 2.08015 77 C 3 dyz Ryd( 4d) 0.00041 3.45818 78 C 3 dx2y2 Ryd( 3d) 0.00140 2.15013 79 C 3 dx2y2 Ryd( 4d) 0.00020 3.32002 80 C 3 dz2 Ryd( 3d) 0.00072 1.84953 81 C 3 dz2 Ryd( 4d) 0.00069 3.42072 82 C 4 S Cor( 1S) 1.99917 -10.04394 83 C 4 S Val( 2S) 0.95152 -0.17924 84 C 4 S Ryd( 3S) 0.00123 1.30051 85 C 4 S Ryd( 4S) 0.00010 1.90267 86 C 4 S Ryd( 5S) 0.00000 20.44536 87 C 4 px Val( 2p) 0.98783 -0.12032 88 C 4 px Ryd( 4p) 0.00093 0.50516 89 C 4 px Ryd( 3p) 0.00033 0.31132 90 C 4 px Ryd( 5p) 0.00002 2.74086 91 C 4 py Val( 2p) 1.14850 -0.06550 92 C 4 py Ryd( 4p) 0.00624 1.00612 93 C 4 py Ryd( 3p) 0.00027 0.38251 94 C 4 py Ryd( 5p) 0.00009 3.45023 95 C 4 pz Val( 2p) 1.07861 -0.06106 96 C 4 pz Ryd( 4p) 0.00476 0.89368 97 C 4 pz Ryd( 3p) 0.00040 0.47509 98 C 4 pz Ryd( 5p) 0.00017 3.42792 99 C 4 dxy Ryd( 3d) 0.00030 1.35651 100 C 4 dxy Ryd( 4d) 0.00009 2.95291 101 C 4 dxz Ryd( 3d) 0.00027 1.41606 102 C 4 dxz Ryd( 4d) 0.00013 3.00728 103 C 4 dyz Ryd( 3d) 0.00079 2.11479 104 C 4 dyz Ryd( 4d) 0.00071 3.54567 105 C 4 dx2y2 Ryd( 3d) 0.00118 1.74695 106 C 4 dx2y2 Ryd( 4d) 0.00024 3.31339 107 C 4 dz2 Ryd( 3d) 0.00095 2.18512 108 C 4 dz2 Ryd( 4d) 0.00036 3.47482 109 C 5 S Cor( 1S) 1.99902 -10.04059 110 C 5 S Val( 2S) 0.95951 -0.18283 111 C 5 S Ryd( 3S) 0.00154 1.01206 112 C 5 S Ryd( 4S) 0.00007 1.44017 113 C 5 S Ryd( 5S) 0.00001 21.27774 114 C 5 px Val( 2p) 1.03352 -0.12483 115 C 5 px Ryd( 4p) 0.00141 0.51213 116 C 5 px Ryd( 3p) 0.00038 0.34578 117 C 5 px Ryd( 5p) 0.00002 2.70593 118 C 5 py Val( 2p) 1.14876 -0.07997 119 C 5 py Ryd( 4p) 0.00472 1.08907 120 C 5 py Ryd( 3p) 0.00031 0.56226 121 C 5 py Ryd( 5p) 0.00013 3.26031 122 C 5 pz Val( 2p) 1.10687 -0.07228 123 C 5 pz Ryd( 4p) 0.00568 0.97603 124 C 5 pz Ryd( 3p) 0.00029 0.60905 125 C 5 pz Ryd( 5p) 0.00017 3.26566 126 C 5 dxy Ryd( 3d) 0.00065 1.32872 127 C 5 dxy Ryd( 4d) 0.00003 3.00916 128 C 5 dxz Ryd( 3d) 0.00023 1.36572 129 C 5 dxz Ryd( 4d) 0.00013 3.03267 130 C 5 dyz Ryd( 3d) 0.00099 2.12151 131 C 5 dyz Ryd( 4d) 0.00076 3.56594 132 C 5 dx2y2 Ryd( 3d) 0.00145 1.83991 133 C 5 dx2y2 Ryd( 4d) 0.00010 3.37448 134 C 5 dz2 Ryd( 3d) 0.00109 2.11200 135 C 5 dz2 Ryd( 4d) 0.00020 3.50124 136 C 6 S Cor( 1S) 1.99847 -10.13771 137 C 6 S Val( 2S) 0.83714 -0.16056 138 C 6 S Ryd( 3S) 0.00103 1.59208 139 C 6 S Ryd( 4S) 0.00007 5.62661 140 C 6 S Ryd( 5S) 0.00001 15.39928 141 C 6 px Val( 2p) 0.99369 -0.13529 142 C 6 px Ryd( 4p) 0.00121 0.68652 143 C 6 px Ryd( 3p) 0.00050 0.33186 144 C 6 px Ryd( 5p) 0.00009 2.55568 145 C 6 py Val( 2p) 1.08914 -0.07573 146 C 6 py Ryd( 4p) 0.00384 1.50197 147 C 6 py Ryd( 3p) 0.00047 0.46605 148 C 6 py Ryd( 5p) 0.00036 2.51423 149 C 6 pz Val( 2p) 0.64273 -0.05758 150 C 6 pz Ryd( 4p) 0.01012 1.11450 151 C 6 pz Ryd( 3p) 0.00047 0.54649 152 C 6 pz Ryd( 5p) 0.00017 3.01470 153 C 6 dxy Ryd( 3d) 0.00040 2.14116 154 C 6 dxy Ryd( 4d) 0.00003 2.29219 155 C 6 dxz Ryd( 3d) 0.00153 2.14924 156 C 6 dxz Ryd( 4d) 0.00017 2.21919 157 C 6 dyz Ryd( 3d) 0.00153 2.74312 158 C 6 dyz Ryd( 4d) 0.00024 3.12962 159 C 6 dx2y2 Ryd( 4d) 0.00071 2.71581 160 C 6 dx2y2 Ryd( 3d) 0.00060 2.69860 161 C 6 dz2 Ryd( 3d) 0.00128 2.50888 162 C 6 dz2 Ryd( 4d) 0.00078 3.06831 163 F 7 S Cor( 1S) 1.99992 -24.43241 164 F 7 S Val( 2S) 1.82877 -1.27078 165 F 7 S Ryd( 3S) 0.00052 1.36995 166 F 7 S Ryd( 4S) 0.00010 1.83966 167 F 7 S Ryd( 5S) 0.00000 66.63593 168 F 7 px Val( 2p) 1.92763 -0.41949 169 F 7 px Ryd( 3p) 0.00087 0.43584 170 F 7 px Ryd( 4p) 0.00006 1.28485 171 F 7 px Ryd( 5p) 0.00000 6.28404 172 F 7 py Val( 2p) 1.97168 -0.41941 173 F 7 py Ryd( 3p) 0.00253 0.56478 174 F 7 py Ryd( 4p) 0.00001 1.51256 175 F 7 py Ryd( 5p) 0.00000 6.39637 176 F 7 pz Val( 2p) 1.62025 -0.43082 177 F 7 pz Ryd( 3p) 0.00063 0.44218 178 F 7 pz Ryd( 4p) 0.00008 1.55940 179 F 7 pz Ryd( 5p) 0.00005 6.29404 180 F 7 dxy Ryd( 3d) 0.00001 2.16755 181 F 7 dxy Ryd( 4d) 0.00000 9.03745 182 F 7 dxz Ryd( 3d) 0.00120 2.40501 183 F 7 dxz Ryd( 4d) 0.00000 9.23577 184 F 7 dyz Ryd( 3d) 0.00112 2.82528 185 F 7 dyz Ryd( 4d) 0.00002 9.45051 186 F 7 dx2y2 Ryd( 3d) 0.00004 2.24462 187 F 7 dx2y2 Ryd( 4d) 0.00000 9.08197 188 F 7 dz2 Ryd( 3d) 0.00207 2.94118 189 F 7 dz2 Ryd( 4d) 0.00000 9.56672 190 H 8 S Val( 1S) 0.77553 0.03651 191 H 8 S Ryd( 2S) 0.00075 1.10999 192 H 8 S Ryd( 3S) 0.00015 1.82433 193 H 8 px Ryd( 2p) 0.00021 1.92654 194 H 8 py Ryd( 2p) 0.00030 2.80214 195 H 8 pz Ryd( 2p) 0.00016 2.65641 196 H 9 S Val( 1S) 0.79007 0.03907 197 H 9 S Ryd( 2S) 0.00054 0.99516 198 H 9 S Ryd( 3S) 0.00015 2.02879 199 H 9 px Ryd( 2p) 0.00020 1.90659 200 H 9 py Ryd( 2p) 0.00032 2.79665 201 H 9 pz Ryd( 2p) 0.00014 2.62825 202 H 10 S Val( 1S) 0.79026 0.04201 203 H 10 S Ryd( 2S) 0.00045 1.01033 204 H 10 S Ryd( 3S) 0.00015 2.03541 205 H 10 px Ryd( 2p) 0.00021 1.91262 206 H 10 py Ryd( 2p) 0.00005 2.54476 207 H 10 pz Ryd( 2p) 0.00040 2.88196 208 H 11 S Val( 1S) 0.79007 0.03907 209 H 11 S Ryd( 2S) 0.00054 0.99516 210 H 11 S Ryd( 3S) 0.00015 2.02879 211 H 11 px Ryd( 2p) 0.00020 1.90659 212 H 11 py Ryd( 2p) 0.00032 2.79665 213 H 11 pz Ryd( 2p) 0.00014 2.62825 214 H 12 S Val( 1S) 0.77553 0.03651 215 H 12 S Ryd( 2S) 0.00075 1.10999 216 H 12 S Ryd( 3S) 0.00015 1.82433 217 H 12 px Ryd( 2p) 0.00021 1.92654 218 H 12 py Ryd( 2p) 0.00030 2.80214 219 H 12 pz Ryd( 2p) 0.00016 2.65641 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 6 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 -0.26805 1.99902 4.24866 0.02037 6.26805 C 2 -0.18517 1.99917 4.16646 0.01955 6.18517 C 3 -0.22063 1.99914 4.20132 0.02016 6.22063 C 4 -0.18517 1.99917 4.16646 0.01955 6.18517 C 5 -0.26805 1.99902 4.24866 0.02037 6.26805 C 6 0.41321 1.99847 3.56270 0.02561 5.58679 F 7 -0.35759 1.99992 7.34833 0.00934 9.35759 H 8 0.22291 0.00000 0.77553 0.00156 0.77709 H 9 0.20857 0.00000 0.79007 0.00136 0.79143 H 10 0.20848 0.00000 0.79026 0.00126 0.79152 H 11 0.20857 0.00000 0.79007 0.00136 0.79143 H 12 0.22291 0.00000 0.77553 0.00156 0.77709 ======================================================================= * Total * 0.00000 13.99391 35.86405 0.14204 50.00000 Natural Population -------------------------------------------------------- Core 13.99391 ( 99.9565% of 14) Valence 35.86405 ( 99.6224% of 36) Natural Minimal Basis 49.85796 ( 99.7159% of 50) Natural Rydberg Basis 0.14204 ( 0.2841% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.29)4p( 0.01) C 2 [core]2S( 0.95)2p( 3.21)4p( 0.01) C 3 [core]2S( 0.95)2p( 3.25)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.21)4p( 0.01) C 5 [core]2S( 0.96)2p( 3.29)4p( 0.01) C 6 [core]2S( 0.84)2p( 2.73)3d( 0.01)4p( 0.02) F 7 [core]2S( 1.83)2p( 5.52) H 8 1S( 0.78) H 9 1S( 0.79) H 10 1S( 0.79) H 11 1S( 0.79) H 12 1S( 0.78) 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 46.72641 3.27359 7 12 0 6 3 3 0.44 2(2) 1.90 46.72641 3.27359 7 12 0 6 3 3 0.44 3(1) 1.80 46.72641 3.27359 7 12 0 6 3 3 0.44 4(2) 1.80 46.72641 3.27359 7 12 0 6 3 3 0.44 5(1) 1.70 46.72641 3.27359 7 12 0 6 3 3 0.44 6(2) 1.70 46.72641 3.27359 7 12 0 6 3 3 0.44 7(1) 1.60 48.64548 1.35452 7 15 0 3 0 3 0.44 8(2) 1.60 48.64548 1.35452 7 15 0 3 0 3 0.44 9(1) 1.50 48.64548 1.35452 7 15 0 3 0 3 0.44 10(2) 1.50 48.64548 1.35452 7 15 0 3 0 3 0.44 11(1) 1.60 48.64548 1.35452 7 15 0 3 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 13.99393 ( 99.957% of 14) Valence Lewis 34.65155 ( 96.254% of 36) ================== ============================ Total Lewis 48.64548 ( 97.291% of 50) ----------------------------------------------------- Valence non-Lewis 1.26788 ( 2.536% of 50) Rydberg non-Lewis 0.08664 ( 0.173% of 50) ================== ============================ Total non-Lewis 1.35452 ( 2.709% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97407) BD ( 1) C 1 - C 2 ( 50.55%) 0.7110* C 1 s( 36.37%)p 1.75( 63.50%)d 0.00( 0.12%) -0.0002 0.6027 -0.0214 0.0004 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0256 -0.0350 0.0052 -0.0017 -0.7954 0.0177 0.0112 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0091 -0.0023 -0.0127 0.0076 0.0297 0.0066 ( 49.45%) 0.7032* C 2 s( 35.27%)p 1.83( 64.61%)d 0.00( 0.12%) 0.0001 0.5938 -0.0118 -0.0012 0.0002 0.0000 0.0000 0.0000 0.0000 0.0294 -0.0410 0.0049 -0.0020 0.8019 -0.0198 -0.0131 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0049 0.0016 -0.0151 0.0096 0.0274 0.0075 2. (1.98020) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 34.06%)p 1.93( 65.79%)d 0.00( 0.15%) -0.0000 0.5836 -0.0040 -0.0004 0.0017 0.0000 0.0000 0.0000 0.0000 -0.6927 -0.0037 0.0124 -0.0032 0.4197 -0.0408 0.0001 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0184 -0.0086 -0.0329 0.0017 -0.0009 -0.0049 ( 50.00%) 0.7071* C 6 s( 39.00%)p 1.56( 60.95%)d 0.00( 0.05%) 0.0000 0.6245 0.0046 -0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 0.7068 -0.0145 -0.0050 -0.0001 -0.3304 -0.0210 0.0100 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.0133 0.0057 -0.0162 -0.0005 -0.0044 0.0034 3. (1.65944) BD ( 2) C 1 - C 6 ( 51.54%) 0.7179* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0235 0.0176 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0245 -0.0008 -0.0020 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 48.46%) 0.6961* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0254 0.0181 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 -0.0023 -0.0202 -0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.97691) BD ( 1) C 1 - H 12 ( 61.15%) 0.7820* C 1 s( 29.43%)p 2.40( 70.53%)d 0.00( 0.05%) -0.0003 0.5421 0.0202 -0.0004 -0.0009 0.0000 0.0000 0.0000 0.0000 0.7191 0.0036 0.0007 -0.0030 0.4336 0.0080 -0.0020 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0107 0.0111 -0.0142 -0.0029 -0.0004 -0.0026 ( 38.85%) 0.6233* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0009 0.0000 -0.0170 -0.0113 5. (1.97923) BD ( 1) C 2 - C 3 ( 50.13%) 0.7080* C 2 s( 36.16%)p 1.76( 63.73%)d 0.00( 0.11%) 0.0000 0.6012 -0.0134 0.0004 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.6773 -0.0032 0.0124 -0.0009 -0.4202 0.0425 0.0019 0.0011 0.0000 0.0000 0.0000 0.0000 0.0121 0.0098 -0.0292 0.0020 0.0007 -0.0050 ( 49.87%) 0.7062* C 3 s( 35.60%)p 1.81( 64.28%)d 0.00( 0.12%) 0.0001 0.5966 -0.0124 -0.0001 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.7058 -0.0378 -0.0079 -0.0002 0.3775 0.0244 -0.0100 0.0018 0.0000 0.0000 -0.0000 -0.0000 0.0174 0.0084 -0.0253 0.0012 0.0093 -0.0081 6. (1.66799) BD ( 2) C 2 - C 3 ( 48.91%) 0.6993* 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 0.9996 0.0162 0.0149 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0155 -0.0063 0.0023 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 51.09%) 0.7148* 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 0.9995 0.0194 0.0159 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0050 0.0049 0.0147 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.97920) BD ( 1) C 2 - H 11 ( 60.48%) 0.7777* C 2 s( 28.45%)p 2.51( 71.51%)d 0.00( 0.05%) -0.0004 0.5330 0.0212 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.7333 0.0149 0.0017 -0.0014 -0.4207 -0.0060 -0.0019 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0150 -0.0084 -0.0100 -0.0064 -0.0025 -0.0031 ( 39.52%) 0.6287* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0010 0.0000 -0.0179 0.0103 8. (1.97923) BD ( 1) C 3 - C 4 ( 49.87%) 0.7062* C 3 s( 35.60%)p 1.81( 64.28%)d 0.00( 0.12%) 0.0001 0.5966 -0.0124 -0.0001 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.7058 0.0378 0.0079 0.0002 0.3775 0.0244 -0.0100 0.0018 0.0000 0.0000 -0.0000 -0.0000 -0.0174 -0.0084 -0.0253 0.0012 0.0093 -0.0081 ( 50.13%) 0.7080* C 4 s( 36.16%)p 1.76( 63.73%)d 0.00( 0.11%) 0.0000 0.6012 -0.0134 0.0004 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.6773 0.0032 -0.0124 0.0009 -0.4202 0.0425 0.0019 0.0011 -0.0000 -0.0000 -0.0000 0.0000 -0.0121 -0.0098 -0.0292 0.0020 0.0007 -0.0050 9. (1.97899) BD ( 1) C 3 - H 10 ( 60.47%) 0.7776* C 3 s( 28.68%)p 2.49( 71.28%)d 0.00( 0.04%) 0.0004 -0.5351 -0.0207 -0.0002 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8441 0.0159 0.0017 -0.0021 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0020 -0.0014 -0.0176 -0.0109 ( 39.53%) 0.6287* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0001 -0.0010 0.0000 -0.0000 -0.0206 10. (1.97407) BD ( 1) C 4 - C 5 ( 49.45%) 0.7032* C 4 s( 35.27%)p 1.83( 64.61%)d 0.00( 0.12%) 0.0001 0.5938 -0.0118 -0.0012 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0294 0.0410 -0.0049 0.0020 0.8019 -0.0198 -0.0131 0.0015 -0.0000 -0.0000 -0.0000 0.0000 0.0049 -0.0016 -0.0151 0.0096 0.0274 0.0075 ( 50.55%) 0.7110* C 5 s( 36.37%)p 1.75( 63.50%)d 0.00( 0.12%) -0.0002 0.6027 -0.0214 0.0004 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0256 0.0350 -0.0052 0.0017 -0.7954 0.0177 0.0112 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0091 0.0023 -0.0127 0.0076 0.0297 0.0066 11. (1.67944) BD ( 2) C 4 - C 5 ( 48.27%) 0.6948* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0202 0.0176 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.0001 0.0134 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 51.73%) 0.7192* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0205 0.0167 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0155 -0.0010 -0.0108 -0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.97920) BD ( 1) C 4 - H 9 ( 60.48%) 0.7777* C 4 s( 28.45%)p 2.51( 71.51%)d 0.00( 0.05%) 0.0004 -0.5330 -0.0212 -0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.7333 0.0149 0.0017 -0.0014 0.4207 0.0060 0.0019 -0.0011 0.0000 0.0000 0.0000 -0.0000 -0.0150 -0.0084 0.0100 0.0064 0.0025 0.0031 ( 39.52%) 0.6287* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 -0.0010 0.0000 -0.0179 -0.0103 13. (1.98020) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 34.06%)p 1.93( 65.79%)d 0.00( 0.15%) -0.0000 0.5836 -0.0040 -0.0004 0.0017 0.0000 0.0000 0.0000 0.0000 0.6927 0.0037 -0.0124 0.0032 0.4197 -0.0408 0.0001 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0184 0.0086 -0.0329 0.0017 -0.0009 -0.0049 ( 50.00%) 0.7071* C 6 s( 39.00%)p 1.56( 60.95%)d 0.00( 0.05%) 0.0000 0.6245 0.0046 -0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 -0.7068 0.0145 0.0050 0.0001 -0.3304 -0.0210 0.0100 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0133 -0.0057 -0.0162 -0.0005 -0.0044 0.0034 14. (1.97691) BD ( 1) C 5 - H 8 ( 61.15%) 0.7820* C 5 s( 29.43%)p 2.40( 70.53%)d 0.00( 0.05%) 0.0003 -0.5421 -0.0202 0.0004 0.0009 0.0000 0.0000 0.0000 0.0000 0.7191 0.0036 0.0007 -0.0030 -0.4336 -0.0080 0.0020 0.0025 0.0000 0.0000 0.0000 0.0000 0.0107 0.0111 0.0142 0.0029 0.0004 0.0026 ( 38.85%) 0.6233* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0009 0.0000 -0.0170 0.0113 15. (1.99543) BD ( 1) C 6 - F 7 ( 27.19%) 0.5214* C 6 s( 21.75%)p 3.59( 78.02%)d 0.01( 0.22%) 0.0002 -0.4660 0.0199 -0.0026 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.8819 0.0438 0.0181 0.0133 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0012 0.0019 -0.0408 0.0234 ( 72.81%) 0.8533* F 7 s( 30.48%)p 2.28( 69.40%)d 0.00( 0.13%) -0.0000 -0.5520 0.0068 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8330 -0.0122 0.0015 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0010 0.0004 -0.0355 -0.0015 16. (1.99902) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -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 17. (1.99917) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 18. (1.99915) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -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 19. (1.99917) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -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 20. (1.99902) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 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 21. (1.99848) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 22. (1.99992) CR ( 1) F 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -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 23. (1.98954) LP ( 1) F 7 s( 69.52%)p 0.44( 30.47%)d 0.00( 0.01%) -0.0002 0.8338 0.0038 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5520 -0.0038 -0.0017 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0006 0.0003 -0.0098 -0.0002 24. (1.97283) LP ( 2) F 7 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 0.9997 0.0074 0.0016 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0229 0.0014 0.0000 0.0000 0.0000 0.0000 25. (1.92868) LP ( 3) F 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0023 -0.0015 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0231 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00564) RY*( 1) C 1 s( 0.11%)p99.99( 88.02%)d99.99( 11.87%) -0.0000 -0.0190 0.0259 -0.0077 0.0059 -0.0000 -0.0000 -0.0000 -0.0000 0.0276 -0.6445 0.1012 -0.0637 -0.0010 -0.6665 -0.0439 0.0599 -0.0000 -0.0000 -0.0000 -0.0000 0.1216 -0.2795 -0.0008 0.0451 -0.1063 0.1114 27. (0.00279) RY*( 2) C 1 s( 0.13%)p99.99( 98.45%)d10.86( 1.42%) -0.0000 -0.0069 0.0336 -0.0032 0.0109 -0.0000 -0.0000 -0.0000 -0.0000 -0.0204 -0.6786 0.1233 0.0153 0.0367 0.6906 -0.1382 -0.1037 -0.0000 -0.0000 -0.0000 -0.0000 -0.0157 -0.0753 0.0690 -0.0448 0.0261 -0.0284 28. (0.00094) RY*( 3) C 1 s( 56.09%)p 0.11( 5.89%)d 0.68( 38.01%) 0.0000 0.0035 0.7483 0.0109 0.0282 0.0000 0.0000 0.0000 0.0000 -0.0031 -0.0925 -0.0376 0.0151 -0.0229 -0.1247 -0.0793 0.1623 0.0000 0.0000 0.0000 0.0000 -0.4916 0.2619 0.1092 -0.1214 0.1490 -0.1452 29. (0.00090) RY*( 4) C 1 s( 0.00%)p 1.00( 79.83%)d 0.25( 20.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0151 0.8670 0.1987 0.0832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3471 -0.1179 0.2479 -0.0761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (0.00044) RY*( 5) C 1 s( 0.00%)p 1.00( 4.48%)d21.33( 95.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0204 -0.1753 0.0145 -0.1159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6704 0.0484 -0.4440 -0.5534 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (0.00028) RY*( 6) C 1 s( 30.58%)p 1.02( 31.29%)d 1.25( 38.13%) 0.0000 0.0075 0.4236 0.3527 -0.0440 -0.0000 -0.0000 -0.0000 -0.0000 -0.0094 0.2346 0.2591 0.0982 -0.0254 0.0795 -0.4168 -0.0192 -0.0000 -0.0000 -0.0000 -0.0000 0.3391 -0.3137 -0.1770 -0.0205 -0.3631 -0.0655 32. (0.00024) RY*( 7) C 1 s( 5.22%)p 9.94( 51.92%)d 8.20( 42.85%) -0.0000 -0.0151 -0.1420 0.1766 0.0251 0.0000 0.0000 0.0000 0.0000 0.0117 0.0722 0.2550 -0.4239 0.0094 0.0624 -0.0264 0.5143 0.0000 0.0000 0.0000 0.0000 -0.1086 -0.3470 -0.1618 0.0025 0.4548 -0.2516 33. (0.00014) RY*( 8) C 1 s( 0.00%)p 1.00( 31.39%)d 2.19( 68.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0116 -0.4205 0.3410 -0.1436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2449 -0.3493 0.6994 -0.1224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (0.00012) RY*( 9) C 1 s( 31.57%)p 1.14( 35.86%)d 1.03( 32.57%) 0.0000 0.0003 -0.3662 0.4251 0.0298 -0.0000 -0.0000 -0.0000 -0.0000 0.0206 0.0190 0.0320 0.3128 0.0002 -0.1180 -0.4520 -0.2019 -0.0000 -0.0000 -0.0000 -0.0000 -0.5295 -0.0628 0.0279 -0.0439 0.1264 0.1508 35. (0.00006) RY*(10) C 1 s( 2.13%)p24.03( 51.29%)d21.82( 46.58%) 36. (0.00004) RY*(11) C 1 s( 2.22%)p17.84( 39.65%)d26.16( 58.13%) 37. (0.00000) RY*(12) C 1 s( 93.16%)p 0.02( 1.99%)d 0.05( 4.84%) 38. (0.00001) RY*(13) C 1 s( 6.13%)p10.27( 62.98%)d 5.04( 30.88%) 39. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.88%)d99.99( 99.12%) 40. (0.00000) RY*(15) C 1 s( 55.70%)p 0.68( 38.09%)d 0.11( 6.21%) 41. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 42. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 83.69%)d 0.19( 16.31%) 43. (0.00001) RY*(18) C 1 s( 9.01%)p 2.57( 23.19%)d 7.52( 67.80%) 44. (0.00001) RY*(19) C 1 s( 3.41%)p10.63( 36.23%)d17.72( 60.37%) 45. (0.00000) RY*(20) C 1 s( 0.67%)p 4.01( 2.69%)d99.99( 96.64%) 46. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00( 98.15%)d 0.02( 1.85%) 47. (0.00000) RY*(22) C 1 s( 3.98%)p 8.20( 32.64%)d15.92( 63.38%) 48. (0.00616) RY*( 1) C 2 s( 0.36%)p99.99( 89.08%)d29.65( 10.57%) 0.0000 -0.0212 0.0400 -0.0388 0.0036 -0.0000 -0.0000 -0.0000 -0.0000 0.0256 -0.8306 0.0498 -0.0278 -0.0190 0.4363 -0.0708 0.0362 -0.0000 -0.0000 -0.0000 -0.0000 -0.0844 0.2570 -0.0035 0.0777 -0.0699 0.1468 49. (0.00224) RY*( 2) C 2 s( 0.04%)p99.99( 99.19%)d18.18( 0.77%) -0.0000 0.0000 0.0044 -0.0129 0.0154 -0.0000 -0.0000 -0.0000 -0.0000 -0.0217 -0.4595 0.0555 0.0962 -0.0423 -0.8459 0.0924 0.2051 -0.0000 -0.0000 -0.0000 -0.0000 0.0604 -0.0506 -0.0309 0.0115 -0.0179 0.0092 50. (0.00077) RY*( 3) C 2 s( 0.00%)p 1.00( 70.37%)d 0.42( 29.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0087 0.7987 0.2309 0.1117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4841 -0.0491 -0.0147 0.2435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (0.00066) RY*( 4) C 2 s( 32.28%)p 0.73( 23.44%)d 1.37( 44.27%) -0.0000 0.0065 0.5668 -0.0299 0.0247 -0.0000 -0.0000 -0.0000 -0.0000 -0.0109 -0.0417 -0.2395 0.1913 0.0032 0.0771 -0.3499 0.1009 -0.0000 -0.0000 -0.0000 -0.0000 0.4512 -0.4136 0.0805 0.0511 -0.0365 0.2401 52. (0.00052) RY*( 5) C 2 s( 17.40%)p 1.60( 27.80%)d 3.15( 54.80%) 0.0000 0.0058 0.4065 -0.0877 -0.0322 -0.0000 -0.0000 -0.0000 -0.0000 -0.0033 -0.1241 0.1995 0.0260 0.0054 0.0582 0.4038 -0.2359 -0.0000 -0.0000 -0.0000 -0.0000 0.2136 0.0486 0.2950 -0.3164 0.3481 -0.4379 53. (0.00041) RY*( 6) C 2 s( 0.00%)p 1.00( 2.29%)d42.72( 97.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 -0.1408 0.0447 -0.0322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0519 0.4358 0.7542 0.4644 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (0.00021) RY*( 7) C 2 s( 44.68%)p 0.31( 13.89%)d 0.93( 41.44%) -0.0000 -0.0021 0.5819 0.3192 -0.0793 0.0000 0.0000 0.0000 0.0000 -0.0206 0.1484 0.0894 0.2951 0.0066 -0.1154 -0.0560 -0.0695 0.0000 0.0000 0.0000 0.0000 -0.4552 0.3982 -0.1477 0.1283 0.0037 0.1018 55. (0.00012) RY*( 8) C 2 s( 35.51%)p 0.10( 3.39%)d 1.72( 61.09%) 0.0000 -0.0200 -0.1928 0.5631 0.0228 0.0000 0.0000 0.0000 0.0000 0.0235 -0.0187 0.1479 0.0284 -0.0124 0.0342 -0.0940 0.0134 0.0000 0.0000 0.0000 0.0000 0.4806 0.1671 -0.2996 0.1538 0.4881 0.0191 56. (0.00008) RY*( 9) C 2 s( 30.21%)p 0.28( 8.61%)d 2.02( 61.18%) 57. (0.00005) RY*(10) C 2 s( 1.20%)p68.65( 82.31%)d13.75( 16.49%) 58. (0.00004) RY*(11) C 2 s( 0.00%)p 1.00( 30.75%)d 2.25( 69.25%) 59. (0.00003) RY*(12) C 2 s( 2.50%)p23.53( 58.72%)d15.54( 38.78%) 60. (0.00001) RY*(13) C 2 s( 2.37%)p19.25( 45.67%)d21.90( 51.96%) 61. (0.00001) RY*(14) C 2 s( 13.11%)p 5.24( 68.61%)d 1.40( 18.28%) 62. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 98.95%)d 0.01( 1.05%) 63. (0.00000) RY*(16) C 2 s( 94.63%)p 0.05( 4.51%)d 0.01( 0.85%) 64. (0.00001) RY*(17) C 2 s( 23.72%)p 0.42( 9.85%)d 2.80( 66.43%) 65. (0.00000) RY*(18) C 2 s( 0.15%)p99.99( 53.81%)d99.99( 46.04%) 66. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00( 87.40%)d 0.14( 12.60%) 67. (0.00000) RY*(20) C 2 s( 1.96%)p 5.74( 11.27%)d44.17( 86.77%) 68. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 9.03%)d10.07( 90.97%) 69. (0.00000) RY*(22) C 2 s( 0.00%)p 1.00( 1.24%)d79.79( 98.76%) 70. (0.00630) RY*( 1) C 3 s( 1.32%)p68.33( 90.16%)d 6.46( 8.53%) -0.0000 -0.0194 0.1103 -0.0118 0.0228 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0299 0.9451 -0.0786 0.0350 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0617 -0.1609 0.0210 -0.2348 71. (0.00220) RY*( 2) C 3 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0493 0.9592 -0.1184 -0.2400 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0560 -0.0528 0.0000 -0.0000 0.0000 -0.0000 72. (0.00094) RY*( 3) C 3 s( 0.00%)p 1.00( 74.16%)d 0.35( 25.84%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0126 0.8358 0.1660 0.1238 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0390 -0.0384 -0.4675 0.1919 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 73. (0.00075) RY*( 4) C 3 s( 0.00%)p 1.00( 51.38%)d 0.95( 48.62%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 -0.0341 0.6702 -0.2517 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.3498 -0.6032 0.0000 -0.0000 0.0000 -0.0000 74. (0.00063) RY*( 5) C 3 s( 44.29%)p 0.05( 2.03%)d 1.21( 53.68%) 0.0000 0.0065 0.6602 -0.0831 0.0089 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0111 0.0657 -0.0028 -0.1258 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.2653 0.1208 -0.5699 0.3564 75. (0.00034) RY*( 6) C 3 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0077 0.0457 0.0090 0.0068 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7114 0.7006 -0.0257 0.0105 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 76. (0.00019) RY*( 7) C 3 s( 59.20%)p 0.18( 10.74%)d 0.51( 30.06%) -0.0000 -0.0025 0.5481 0.5396 -0.0218 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0155 -0.2100 -0.1700 -0.1849 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0190 -0.2004 0.2692 -0.4331 77. (0.00012) RY*( 8) C 3 s( 30.26%)p 0.12( 3.59%)d 2.19( 66.16%) -0.0000 -0.0243 -0.3589 0.4137 0.0449 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0322 0.0769 -0.1243 0.1160 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.7666 0.1494 -0.1856 -0.1309 78. (0.00005) RY*( 9) C 3 s( 0.00%)p 1.00( 70.71%)d 0.41( 29.29%) 79. (0.00003) RY*(10) C 3 s( 29.13%)p 0.70( 20.27%)d 1.74( 50.59%) 80. (0.00004) RY*(11) C 3 s( 15.97%)p 4.33( 69.09%)d 0.94( 14.95%) 81. (0.00001) RY*(12) C 3 s( 0.00%)p 1.00( 54.67%)d 0.83( 45.33%) 82. (0.00002) RY*(13) C 3 s( 0.00%)p 1.00( 23.91%)d 3.18( 76.09%) 83. (0.00000) RY*(14) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 84. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 23.85%)d 3.19( 76.15%) 85. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 2.94%)d33.01( 97.06%) 86. (0.00000) RY*(17) C 3 s( 74.78%)p 0.30( 22.59%)d 0.04( 2.63%) 87. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 99.25%)d 0.01( 0.75%) 88. (0.00000) RY*(19) C 3 s( 12.93%)p 5.38( 69.56%)d 1.35( 17.50%) 89. (0.00000) RY*(20) C 3 s( 14.98%)p 0.36( 5.43%)d 5.31( 79.59%) 90. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 91. (0.00000) RY*(22) C 3 s( 17.26%)p 0.38( 6.63%)d 4.41( 76.11%) 92. (0.00616) RY*( 1) C 4 s( 0.36%)p99.99( 89.08%)d29.65( 10.57%) 0.0000 -0.0212 0.0400 -0.0388 0.0036 -0.0000 -0.0000 -0.0000 -0.0000 -0.0256 0.8306 -0.0498 0.0278 -0.0190 0.4363 -0.0708 0.0362 0.0000 0.0000 -0.0000 -0.0000 0.0844 -0.2570 -0.0035 0.0777 -0.0699 0.1468 93. (0.00224) RY*( 2) C 4 s( 0.04%)p99.99( 99.19%)d18.18( 0.77%) -0.0000 0.0000 0.0044 -0.0129 0.0154 -0.0000 -0.0000 -0.0000 -0.0000 0.0217 0.4595 -0.0555 -0.0962 -0.0423 -0.8459 0.0924 0.2051 -0.0000 -0.0000 0.0000 0.0000 -0.0604 0.0506 -0.0309 0.0115 -0.0179 0.0092 94. (0.00072) RY*( 3) C 4 s( 0.00%)p 1.00( 72.19%)d 0.39( 27.81%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0151 0.8121 0.2208 0.1158 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.4696 0.1136 -0.1264 0.1694 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 95. (0.00066) RY*( 4) C 4 s( 32.28%)p 0.73( 23.44%)d 1.37( 44.27%) -0.0000 0.0065 0.5668 -0.0299 0.0247 0.0000 0.0000 0.0000 0.0000 0.0109 0.0417 0.2395 -0.1913 0.0032 0.0771 -0.3499 0.1009 -0.0000 -0.0000 0.0000 0.0000 -0.4512 0.4136 0.0805 0.0511 -0.0365 0.2401 96. (0.00052) RY*( 5) C 4 s( 17.40%)p 1.60( 27.80%)d 3.15( 54.80%) -0.0000 0.0058 0.4065 -0.0877 -0.0322 0.0000 0.0000 0.0000 0.0000 0.0033 0.1241 -0.1995 -0.0260 0.0054 0.0582 0.4038 -0.2359 0.0000 0.0000 -0.0000 -0.0000 -0.2136 -0.0486 0.2950 -0.3164 0.3481 -0.4379 97. (0.00043) RY*( 6) C 4 s( 0.00%)p 1.00( 0.72%)d99.99( 99.28%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0128 -0.0213 0.0794 -0.0157 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1256 -0.4233 0.7418 0.4976 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 98. (0.00021) RY*( 7) C 4 s( 44.68%)p 0.31( 13.89%)d 0.93( 41.44%) -0.0000 -0.0021 0.5819 0.3192 -0.0793 0.0000 0.0000 0.0000 0.0000 0.0206 -0.1484 -0.0894 -0.2951 0.0066 -0.1154 -0.0560 -0.0695 -0.0000 -0.0000 0.0000 0.0000 0.4552 -0.3982 -0.1477 0.1283 0.0037 0.1018 99. (0.00012) RY*( 8) C 4 s( 35.51%)p 0.10( 3.39%)d 1.72( 61.09%) 0.0000 -0.0200 -0.1928 0.5631 0.0228 -0.0000 -0.0000 -0.0000 -0.0000 -0.0235 0.0187 -0.1479 -0.0284 -0.0124 0.0342 -0.0940 0.0134 0.0000 0.0000 -0.0000 -0.0000 -0.4806 -0.1671 -0.2996 0.1538 0.4881 0.0191 100. (0.00008) RY*( 9) C 4 s( 30.21%)p 0.28( 8.61%)d 2.02( 61.18%) 101. (0.00005) RY*(10) C 4 s( 1.20%)p68.65( 82.31%)d13.75( 16.49%) 102. (0.00004) RY*(11) C 4 s( 0.00%)p 1.00( 30.50%)d 2.28( 69.50%) 103. (0.00003) RY*(12) C 4 s( 2.50%)p23.53( 58.72%)d15.54( 38.78%) 104. (0.00001) RY*(13) C 4 s( 2.37%)p19.25( 45.67%)d21.90( 51.95%) 105. (0.00001) RY*(14) C 4 s( 13.10%)p 5.24( 68.61%)d 1.40( 18.29%) 106. (0.00000) RY*(15) C 4 s( 0.00%)p 1.00( 98.73%)d 0.01( 1.27%) 107. (0.00000) RY*(16) C 4 s( 94.63%)p 0.05( 4.51%)d 0.01( 0.85%) 108. (0.00001) RY*(17) C 4 s( 23.72%)p 0.42( 9.85%)d 2.80( 66.43%) 109. (0.00000) RY*(18) C 4 s( 0.15%)p99.99( 53.81%)d99.99( 46.04%) 110. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 87.34%)d 0.14( 12.66%) 111. (0.00000) RY*(20) C 4 s( 1.96%)p 5.74( 11.27%)d44.17( 86.77%) 112. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 9.35%)d 9.69( 90.65%) 113. (0.00000) RY*(22) C 4 s( 0.00%)p 1.00( 1.20%)d82.14( 98.80%) 114. (0.00564) RY*( 1) C 5 s( 0.11%)p99.99( 88.02%)d99.99( 11.87%) -0.0000 -0.0190 0.0259 -0.0077 0.0059 -0.0000 -0.0000 -0.0000 -0.0000 -0.0276 0.6445 -0.1012 0.0637 -0.0010 -0.6665 -0.0439 0.0599 -0.0000 -0.0000 -0.0000 -0.0000 -0.1216 0.2795 -0.0008 0.0451 -0.1063 0.1114 115. (0.00279) RY*( 2) C 5 s( 0.13%)p99.99( 98.45%)d10.86( 1.42%) -0.0000 -0.0069 0.0336 -0.0032 0.0109 0.0000 0.0000 0.0000 0.0000 0.0204 0.6786 -0.1233 -0.0153 0.0367 0.6906 -0.1382 -0.1037 0.0000 0.0000 0.0000 0.0000 0.0157 0.0753 0.0690 -0.0448 0.0261 -0.0284 116. (0.00094) RY*( 3) C 5 s( 56.09%)p 0.11( 5.89%)d 0.68( 38.01%) 0.0000 0.0035 0.7483 0.0109 0.0282 0.0000 0.0000 0.0000 0.0000 0.0031 0.0925 0.0376 -0.0151 -0.0229 -0.1247 -0.0793 0.1623 0.0000 0.0000 0.0000 0.0000 0.4916 -0.2619 0.1092 -0.1214 0.1490 -0.1452 117. (0.00092) RY*( 4) C 5 s( 0.00%)p 1.00( 82.23%)d 0.22( 17.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 0.8795 0.1976 0.0977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2498 0.1266 0.3150 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. (0.00044) RY*( 5) C 5 s( 0.00%)p 1.00( 2.07%)d47.41( 97.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0039 0.0711 -0.0593 0.1099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7246 0.0137 0.3688 0.5639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. (0.00028) RY*( 6) C 5 s( 30.58%)p 1.02( 31.29%)d 1.25( 38.13%) 0.0000 0.0075 0.4236 0.3527 -0.0440 -0.0000 -0.0000 -0.0000 -0.0000 0.0094 -0.2346 -0.2591 -0.0982 -0.0254 0.0795 -0.4168 -0.0192 -0.0000 -0.0000 -0.0000 -0.0000 -0.3391 0.3137 -0.1770 -0.0205 -0.3631 -0.0655 120. (0.00024) RY*( 7) C 5 s( 5.22%)p 9.94( 51.92%)d 8.20( 42.85%) -0.0000 -0.0151 -0.1420 0.1766 0.0251 0.0000 0.0000 0.0000 0.0000 -0.0117 -0.0722 -0.2550 0.4239 0.0094 0.0624 -0.0264 0.5143 0.0000 0.0000 0.0000 0.0000 0.1086 0.3470 -0.1618 0.0025 0.4548 -0.2516 121. (0.00013) RY*( 8) C 5 s( 0.00%)p 1.00( 31.38%)d 2.19( 68.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0139 -0.4251 0.3368 -0.1392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2069 0.3493 0.7159 -0.0946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 122. (0.00012) RY*( 9) C 5 s( 31.57%)p 1.14( 35.86%)d 1.03( 32.57%) 0.0000 0.0003 -0.3662 0.4251 0.0298 0.0000 0.0000 0.0000 0.0000 -0.0206 -0.0190 -0.0320 -0.3128 0.0002 -0.1180 -0.4520 -0.2019 0.0000 0.0000 0.0000 0.0000 0.5295 0.0628 0.0279 -0.0439 0.1264 0.1508 123. (0.00006) RY*(10) C 5 s( 2.13%)p24.03( 51.29%)d21.82( 46.58%) 124. (0.00004) RY*(11) C 5 s( 2.22%)p17.84( 39.65%)d26.16( 58.13%) 125. (0.00000) RY*(12) C 5 s( 93.16%)p 0.02( 1.99%)d 0.05( 4.84%) 126. (0.00001) RY*(13) C 5 s( 6.13%)p10.27( 62.98%)d 5.04( 30.88%) 127. (0.00000) RY*(14) C 5 s( 0.00%)p 1.00( 1.54%)d64.11( 98.46%) 128. (0.00000) RY*(15) C 5 s( 55.70%)p 0.68( 38.09%)d 0.11( 6.21%) 129. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 1.65%)d59.60( 98.35%) 130. (0.00000) RY*(17) C 5 s( 0.00%)p 1.00( 82.93%)d 0.21( 17.07%) 131. (0.00001) RY*(18) C 5 s( 9.01%)p 2.57( 23.19%)d 7.52( 67.80%) 132. (0.00001) RY*(19) C 5 s( 3.41%)p10.63( 36.23%)d17.72( 60.37%) 133. (0.00000) RY*(20) C 5 s( 0.67%)p 4.01( 2.69%)d99.99( 96.64%) 134. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 98.25%)d 0.02( 1.75%) 135. (0.00000) RY*(22) C 5 s( 3.98%)p 8.20( 32.64%)d15.92( 63.38%) 136. (0.00813) RY*( 1) C 6 s( 2.61%)p36.43( 94.94%)d 0.94( 2.46%) 0.0000 0.0440 0.1552 -0.0015 -0.0061 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0212 0.9711 -0.0733 -0.0245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0178 -0.0833 0.1286 0.0277 137. (0.00401) RY*( 2) C 6 s( 0.00%)p 1.00( 93.38%)d 0.07( 6.62%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9429 -0.0513 -0.2038 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.2544 -0.0390 -0.0000 -0.0000 0.0000 -0.0000 138. (0.00178) RY*( 3) C 6 s( 0.00%)p 1.00( 20.23%)d 3.94( 79.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 0.3817 0.2377 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0558 0.0145 0.8710 0.1890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 139. (0.00164) RY*( 4) C 6 s( 25.71%)p 0.28( 7.15%)d 2.61( 67.14%) 0.0000 0.0152 0.4996 0.0852 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0368 0.0284 0.2331 -0.1223 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.2653 0.5616 -0.3950 0.3601 140. (0.00154) RY*( 5) C 6 s( 0.00%)p 1.00( 38.47%)d 1.60( 61.53%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0136 -0.2561 0.4713 -0.3112 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7753 -0.1192 0.0000 0.0000 -0.0000 0.0000 141. (0.00062) RY*( 6) C 6 s( 22.89%)p 0.30( 6.98%)d 3.06( 70.12%) 0.0000 0.0011 0.4759 0.0258 0.0425 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0028 -0.0306 -0.2602 0.0343 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0466 -0.1064 -0.4023 -0.7252 142. (0.00051) RY*( 7) C 6 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.0010 0.0126 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9660 -0.2505 0.0616 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 143. (0.00033) RY*( 8) C 6 s( 0.00%)p 1.00( 31.20%)d 2.20( 68.80%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0599 0.4555 -0.3177 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.4878 -0.6708 -0.0000 -0.0000 -0.0000 0.0000 144. (0.00019) RY*( 9) C 6 s( 0.00%)p 1.00( 72.04%)d 0.39( 27.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0284 0.7935 0.0373 0.2974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0254 -0.0066 -0.4219 0.3178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 145. (0.00017) RY*(10) C 6 s( 55.13%)p 0.13( 7.28%)d 0.68( 37.58%) 0.0000 -0.0169 0.6588 -0.2924 -0.1774 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 -0.1842 0.1965 -0.0163 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.2451 -0.3463 0.3977 0.1939 146. (0.00014) RY*(11) C 6 s( 11.35%)p 0.76( 8.60%)d 7.05( 80.05%) 0.0000 -0.0040 -0.0919 0.3015 -0.1190 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0361 0.0645 0.2774 0.0600 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.6677 -0.2415 -0.5052 0.2027 147. (0.00003) RY*(12) C 6 s( 74.53%)p 0.01( 1.09%)d 0.33( 24.37%) 148. (0.00002) RY*(13) C 6 s( 2.59%)p34.64( 89.57%)d 3.04( 7.85%) 149. (0.00001) RY*(14) C 6 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 150. (0.00000) RY*(15) C 6 s( 0.00%)p 1.00( 95.03%)d 0.05( 4.97%) 151. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 15.65%)d 5.39( 84.35%) 152. (0.00000) RY*(17) C 6 s( 0.00%)p 1.00( 97.09%)d 0.03( 2.91%) 153. (0.00001) RY*(18) C 6 s( 0.00%)p 1.00( 37.14%)d 1.69( 62.86%) 154. (0.00000) RY*(19) C 6 s( 1.00%)p79.92( 80.12%)d18.83( 18.88%) 155. (0.00000) RY*(20) C 6 s( 10.70%)p 0.29( 3.13%)d 8.05( 86.17%) 156. (0.00000) RY*(21) C 6 s( 93.73%)p 0.01( 1.17%)d 0.05( 5.10%) 157. (0.00000) RY*(22) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 158. (0.00247) RY*( 1) F 7 s( 0.00%)p 1.00( 98.16%)d 0.02( 1.84%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9903 -0.0161 -0.0236 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.1164 0.0699 -0.0000 0.0000 -0.0000 -0.0000 159. (0.00106) RY*( 2) F 7 s( 0.00%)p 1.00( 84.33%)d 0.19( 15.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0072 0.8999 0.1770 0.0461 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3914 0.0588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 160. (0.00051) RY*( 3) F 7 s( 51.50%)p 0.91( 46.75%)d 0.03( 1.75%) -0.0000 0.0043 0.6903 0.1958 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0164 -0.6619 0.1695 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0511 0.0034 -0.1219 0.0035 161. (0.00040) RY*( 4) F 7 s( 42.73%)p 1.17( 50.20%)d 0.17( 7.07%) 0.0000 -0.0031 0.6455 0.1026 -0.0085 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0055 0.6277 -0.3074 -0.1162 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.2458 0.0657 0.0690 0.0343 162. (0.00006) RY*( 5) F 7 s( 0.00%)p 1.00( 2.18%)d44.91( 97.82%) 163. (0.00005) RY*( 6) F 7 s( 2.04%)p33.38( 68.21%)d14.56( 29.75%) 164. (0.00002) RY*( 7) F 7 s( 0.00%)p 1.00( 93.45%)d 0.07( 6.55%) 165. (0.00000) RY*( 8) F 7 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 166. (0.00001) RY*( 9) F 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 167. (0.00000) RY*(10) F 7 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.02%) 168. (0.00000) RY*(11) F 7 s( 0.00%)p 1.00(100.00%) 169. (0.00000) RY*(12) F 7 s( 0.56%)p99.99( 86.31%)d23.65( 13.14%) 170. (0.00000) RY*(13) F 7 s( 92.64%)p 0.00( 0.07%)d 0.08( 7.29%) 171. (0.00000) RY*(14) F 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 172. (0.00000) RY*(15) F 7 s( 0.00%)p 1.00( 21.43%)d 3.67( 78.57%) 173. (0.00000) RY*(16) F 7 s( 0.00%)p 1.00( 0.84%)d99.99( 99.16%) 174. (0.00000) RY*(17) F 7 s( 0.00%)p 1.00( 99.26%)d 0.01( 0.74%) 175. (0.00000) RY*(18) F 7 s( 0.00%)p 1.00( 0.97%)d99.99( 99.03%) 176. (0.00001) RY*(19) F 7 s( 9.96%)p 2.40( 23.93%)d 6.64( 66.11%) 177. (0.00000) RY*(20) F 7 s( 0.17%)p 4.89( 0.81%)d99.99( 99.02%) 178. (0.00001) RY*(21) F 7 s( 0.45%)p52.75( 23.51%)d99.99( 76.04%) 179. (0.00000) RY*(22) F 7 s( 0.05%)p 5.77( 0.28%)d99.99( 99.67%) 180. (0.00075) RY*( 1) H 8 s( 99.96%)p 0.00( 0.04%) -0.0012 0.9998 -0.0001 0.0000 0.0069 -0.0180 181. (0.00021) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 182. (0.00016) RY*( 3) H 8 s( 87.23%)p 0.15( 12.77%) 0.0064 0.0060 0.9339 0.0000 -0.2818 0.2197 183. (0.00005) RY*( 4) H 8 s( 8.39%)p10.92( 91.61%) 184. (0.00004) RY*( 5) H 8 s( 4.46%)p21.44( 95.54%) 185. (0.00055) RY*( 1) H 9 s( 98.56%)p 0.01( 1.44%) 0.0030 0.9927 0.0078 0.0000 -0.0995 -0.0674 186. (0.00020) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 187. (0.00016) RY*( 3) H 9 s( 94.24%)p 0.06( 5.76%) 0.0040 -0.0363 0.9701 0.0000 -0.2180 -0.1003 188. (0.00004) RY*( 4) H 9 s( 5.86%)p16.07( 94.14%) 189. (0.00004) RY*( 5) H 9 s( 1.39%)p71.17( 98.61%) 190. (0.00047) RY*( 1) H 10 s( 96.60%)p 0.04( 3.40%) 0.0039 0.9828 0.0124 0.0000 0.0000 -0.1844 191. (0.00021) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 192. (0.00015) RY*( 3) H 10 s( 96.95%)p 0.03( 3.05%) 0.0027 -0.0452 0.9836 0.0000 -0.0000 -0.1748 193. (0.00005) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 194. (0.00003) RY*( 5) H 10 s( 6.50%)p14.39( 93.50%) 195. (0.00055) RY*( 1) H 11 s( 98.56%)p 0.01( 1.44%) 0.0030 0.9927 0.0078 0.0000 0.0995 -0.0674 196. (0.00020) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 197. (0.00016) RY*( 3) H 11 s( 94.24%)p 0.06( 5.76%) 0.0040 -0.0363 0.9701 0.0000 0.2180 -0.1003 198. (0.00004) RY*( 4) H 11 s( 5.86%)p16.07( 94.14%) 199. (0.00004) RY*( 5) H 11 s( 1.39%)p71.17( 98.61%) 200. (0.00075) RY*( 1) H 12 s( 99.96%)p 0.00( 0.04%) -0.0012 0.9998 -0.0001 0.0000 -0.0069 -0.0180 201. (0.00021) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 202. (0.00016) RY*( 3) H 12 s( 87.23%)p 0.15( 12.77%) 0.0064 0.0060 0.9339 0.0000 0.2818 0.2197 203. (0.00005) RY*( 4) H 12 s( 8.39%)p10.92( 91.61%) 204. (0.00004) RY*( 5) H 12 s( 4.46%)p21.44( 95.54%) 205. (0.01467) BD*( 1) C 1 - C 2 ( 49.45%) 0.7032* C 1 s( 36.37%)p 1.75( 63.50%)d 0.00( 0.12%) 0.0002 -0.6027 0.0214 -0.0004 0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0256 0.0350 -0.0052 0.0017 0.7954 -0.0177 -0.0112 0.0015 -0.0000 -0.0000 -0.0000 -0.0000 -0.0091 0.0023 0.0127 -0.0076 -0.0297 -0.0066 ( 50.55%) -0.7110* C 2 s( 35.27%)p 1.83( 64.61%)d 0.00( 0.12%) -0.0001 -0.5938 0.0118 0.0012 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0294 0.0410 -0.0049 0.0020 -0.8019 0.0198 0.0131 -0.0015 -0.0000 -0.0000 -0.0000 -0.0000 0.0049 -0.0016 0.0151 -0.0096 -0.0274 -0.0075 206. (0.02708) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 34.06%)p 1.93( 65.79%)d 0.00( 0.15%) -0.0000 0.5836 -0.0040 -0.0004 0.0017 0.0000 0.0000 0.0000 0.0000 -0.6927 -0.0037 0.0124 -0.0032 0.4197 -0.0408 0.0001 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0184 -0.0086 -0.0329 0.0017 -0.0009 -0.0049 ( 50.00%) -0.7071* C 6 s( 39.00%)p 1.56( 60.95%)d 0.00( 0.05%) 0.0000 0.6245 0.0046 -0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 0.7068 -0.0145 -0.0050 -0.0001 -0.3304 -0.0210 0.0100 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.0133 0.0057 -0.0162 -0.0005 -0.0044 0.0034 207. (0.37060) BD*( 2) C 1 - C 6 ( 48.46%) 0.6961* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9993 -0.0235 -0.0176 -0.0027 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0245 0.0008 0.0020 -0.0011 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 51.54%) -0.7179* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9992 -0.0254 -0.0181 -0.0084 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0089 0.0023 0.0202 0.0115 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 208. (0.01270) BD*( 1) C 1 - H 12 ( 38.85%) 0.6233* C 1 s( 29.43%)p 2.40( 70.53%)d 0.00( 0.05%) 0.0003 -0.5421 -0.0202 0.0004 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 -0.7191 -0.0036 -0.0007 0.0030 -0.4336 -0.0080 0.0020 0.0025 -0.0000 -0.0000 -0.0000 -0.0000 -0.0107 -0.0111 0.0142 0.0029 0.0004 0.0026 ( 61.15%) -0.7820* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0009 -0.0000 0.0170 0.0113 209. (0.01575) BD*( 1) C 2 - C 3 ( 49.87%) 0.7062* C 2 s( 36.16%)p 1.76( 63.73%)d 0.00( 0.11%) -0.0000 -0.6012 0.0134 -0.0004 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.6773 0.0032 -0.0124 0.0009 0.4202 -0.0425 -0.0019 -0.0011 -0.0000 -0.0000 -0.0000 -0.0000 -0.0121 -0.0098 0.0292 -0.0020 -0.0007 0.0050 ( 50.13%) -0.7080* C 3 s( 35.60%)p 1.81( 64.28%)d 0.00( 0.12%) -0.0001 -0.5966 0.0124 0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.7058 0.0378 0.0079 0.0002 -0.3775 -0.0244 0.0100 -0.0018 -0.0000 -0.0000 0.0000 0.0000 -0.0174 -0.0084 0.0253 -0.0012 -0.0093 0.0081 210. (0.33844) BD*( 2) C 2 - C 3 ( 51.09%) 0.7148* 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 0.9996 0.0162 0.0149 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0155 -0.0063 0.0023 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 48.91%) -0.6993* 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 0.9995 0.0194 0.0159 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0050 0.0049 0.0147 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 211. (0.01363) BD*( 1) C 2 - H 11 ( 39.52%) 0.6287* C 2 s( 28.45%)p 2.51( 71.51%)d 0.00( 0.05%) 0.0004 -0.5330 -0.0212 -0.0005 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.7333 -0.0149 -0.0017 0.0014 0.4207 0.0060 0.0019 -0.0011 -0.0000 -0.0000 -0.0000 -0.0000 0.0150 0.0084 0.0100 0.0064 0.0025 0.0031 ( 60.48%) -0.7777* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 -0.0010 -0.0000 0.0179 -0.0103 212. (0.01575) BD*( 1) C 3 - C 4 ( 50.13%) 0.7080* C 3 s( 35.60%)p 1.81( 64.28%)d 0.00( 0.12%) 0.0001 0.5966 -0.0124 -0.0001 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.7058 0.0378 0.0079 0.0002 0.3775 0.0244 -0.0100 0.0018 0.0000 0.0000 -0.0000 -0.0000 -0.0174 -0.0084 -0.0253 0.0012 0.0093 -0.0081 ( 49.87%) -0.7062* C 4 s( 36.16%)p 1.76( 63.73%)d 0.00( 0.11%) 0.0000 0.6012 -0.0134 0.0004 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.6773 0.0032 -0.0124 0.0009 -0.4202 0.0425 0.0019 0.0011 -0.0000 -0.0000 -0.0000 0.0000 -0.0121 -0.0098 -0.0292 0.0020 0.0007 -0.0050 213. (0.01376) BD*( 1) C 3 - H 10 ( 39.53%) 0.6287* C 3 s( 28.68%)p 2.49( 71.28%)d 0.00( 0.04%) -0.0004 0.5351 0.0207 0.0002 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.8441 -0.0159 -0.0017 0.0021 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0020 0.0014 0.0176 0.0109 ( 60.47%) -0.7776* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0010 -0.0000 0.0000 0.0206 214. (0.01467) BD*( 1) C 4 - C 5 ( 50.55%) 0.7110* C 4 s( 35.27%)p 1.83( 64.61%)d 0.00( 0.12%) 0.0001 0.5938 -0.0118 -0.0012 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0294 0.0410 -0.0049 0.0020 0.8019 -0.0198 -0.0131 0.0015 -0.0000 -0.0000 -0.0000 0.0000 0.0049 -0.0016 -0.0151 0.0096 0.0274 0.0075 ( 49.45%) -0.7032* C 5 s( 36.37%)p 1.75( 63.50%)d 0.00( 0.12%) -0.0002 0.6027 -0.0214 0.0004 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0256 0.0350 -0.0052 0.0017 -0.7954 0.0177 0.0112 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0091 0.0023 -0.0127 0.0076 0.0297 0.0066 215. (0.34413) BD*( 2) C 4 - C 5 ( 51.73%) 0.7192* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0202 0.0176 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.0001 0.0134 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 48.27%) -0.6948* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0205 0.0167 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0155 -0.0010 -0.0108 -0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 216. (0.01363) BD*( 1) C 4 - H 9 ( 39.52%) 0.6287* C 4 s( 28.45%)p 2.51( 71.51%)d 0.00( 0.05%) -0.0004 0.5330 0.0212 0.0005 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.7333 -0.0149 -0.0017 0.0014 -0.4207 -0.0060 -0.0019 0.0011 -0.0000 -0.0000 -0.0000 0.0000 0.0150 0.0084 -0.0100 -0.0064 -0.0025 -0.0031 ( 60.48%) -0.7777* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0010 -0.0000 0.0179 0.0103 217. (0.02708) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 34.06%)p 1.93( 65.79%)d 0.00( 0.15%) -0.0000 0.5836 -0.0040 -0.0004 0.0017 0.0000 0.0000 0.0000 0.0000 0.6927 0.0037 -0.0124 0.0032 0.4197 -0.0408 0.0001 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0184 0.0086 -0.0329 0.0017 -0.0009 -0.0049 ( 50.00%) -0.7071* C 6 s( 39.00%)p 1.56( 60.95%)d 0.00( 0.05%) 0.0000 0.6245 0.0046 -0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 -0.7068 0.0145 0.0050 0.0001 -0.3304 -0.0210 0.0100 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0133 -0.0057 -0.0162 -0.0005 -0.0044 0.0034 218. (0.01270) BD*( 1) C 5 - H 8 ( 38.85%) 0.6233* C 5 s( 29.43%)p 2.40( 70.53%)d 0.00( 0.05%) -0.0003 0.5421 0.0202 -0.0004 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 -0.7191 -0.0036 -0.0007 0.0030 0.4336 0.0080 -0.0020 -0.0025 -0.0000 -0.0000 -0.0000 -0.0000 -0.0107 -0.0111 -0.0142 -0.0029 -0.0004 -0.0026 ( 61.15%) -0.7820* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0009 -0.0000 0.0170 -0.0113 219. (0.03329) BD*( 1) C 6 - F 7 ( 72.81%) 0.8533* C 6 s( 21.75%)p 3.59( 78.02%)d 0.01( 0.22%) 0.0002 -0.4660 0.0199 -0.0026 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.8819 0.0438 0.0181 0.0133 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0012 0.0019 -0.0408 0.0234 ( 27.19%) -0.5214* F 7 s( 30.48%)p 2.28( 69.40%)d 0.00( 0.13%) -0.0000 -0.5520 0.0068 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8330 -0.0122 0.0015 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0010 0.0004 -0.0355 -0.0015 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 179.6 270.0 -- -- -- 0.6 270.0 1.0 2. BD ( 1) C 1 - C 6 61.3 270.0 -- -- -- 116.6 90.0 2.2 3. BD ( 2) C 1 - C 6 61.3 270.0 90.0 0.0 90.0 90.0 0.0 90.0 6. BD ( 2) C 2 - C 3 120.1 270.0 90.0 0.0 90.0 90.0 0.0 90.0 10. BD ( 1) C 4 - C 5 0.4 270.0 0.6 90.0 1.0 -- -- -- 11. BD ( 2) C 4 - C 5 0.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 13. BD ( 1) C 5 - C 6 61.3 90.0 -- -- -- 116.6 270.0 2.2 23. LP ( 1) F 7 -- -- 0.0 0.0 -- -- -- -- 24. LP ( 2) F 7 -- -- 90.0 90.0 -- -- -- -- 25. LP ( 3) F 7 -- -- 90.0 0.0 -- -- -- -- 207. BD*( 2) C 1 - C 6 61.3 270.0 90.0 0.0 90.0 90.0 0.0 90.0 210. BD*( 2) C 2 - C 3 120.1 270.0 90.0 0.0 90.0 90.0 0.0 90.0 215. BD*( 2) C 4 - C 5 0.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 70. RY*( 1) C 3 1.37 1.98 0.047 1. BD ( 1) C 1 - C 2 / 71. RY*( 2) C 3 1.30 2.05 0.046 1. BD ( 1) C 1 - C 2 /137. RY*( 2) C 6 1.57 2.44 0.056 1. BD ( 1) C 1 - C 2 /140. RY*( 5) C 6 0.54 2.66 0.034 1. BD ( 1) C 1 - C 2 /206. BD*( 1) C 1 - C 6 2.50 1.26 0.050 1. BD ( 1) C 1 - C 2 /208. BD*( 1) C 1 - H 12 1.36 1.13 0.035 1. BD ( 1) C 1 - C 2 /209. BD*( 1) C 2 - C 3 2.64 1.27 0.052 1. BD ( 1) C 1 - C 2 /211. BD*( 1) C 2 - H 11 0.84 1.14 0.028 1. BD ( 1) C 1 - C 2 /213. BD*( 1) C 3 - H 10 2.42 1.14 0.047 1. BD ( 1) C 1 - C 2 /219. BD*( 1) C 6 - F 7 4.43 0.97 0.059 2. BD ( 1) C 1 - C 6 / 48. RY*( 1) C 2 1.33 2.00 0.046 2. BD ( 1) C 1 - C 6 / 49. RY*( 2) C 2 1.26 2.03 0.045 2. BD ( 1) C 1 - C 6 /114. RY*( 1) C 5 1.62 2.05 0.052 2. BD ( 1) C 1 - C 6 /115. RY*( 2) C 5 0.75 1.81 0.033 2. BD ( 1) C 1 - C 6 /158. RY*( 1) F 7 0.60 1.35 0.026 2. BD ( 1) C 1 - C 6 /205. BD*( 1) C 1 - C 2 2.66 1.29 0.052 2. BD ( 1) C 1 - C 6 /208. BD*( 1) C 1 - H 12 1.03 1.15 0.031 2. BD ( 1) C 1 - C 6 /211. BD*( 1) C 2 - H 11 2.36 1.15 0.047 2. BD ( 1) C 1 - C 6 /217. BD*( 1) C 5 - C 6 4.17 1.28 0.065 2. BD ( 1) C 1 - C 6 /218. BD*( 1) C 5 - H 8 1.96 1.15 0.042 3. BD ( 2) C 1 - C 6 /117. RY*( 4) C 5 0.91 0.74 0.025 3. BD ( 2) C 1 - C 6 /159. RY*( 2) F 7 0.76 1.15 0.029 3. BD ( 2) C 1 - C 6 /210. BD*( 2) C 2 - C 3 20.98 0.30 0.070 3. BD ( 2) C 1 - C 6 /215. BD*( 2) C 4 - C 5 18.86 0.29 0.066 4. BD ( 1) C 1 - H 12 / 48. RY*( 1) C 2 1.26 1.80 0.043 4. BD ( 1) C 1 - H 12 /136. RY*( 1) C 6 0.88 1.62 0.034 4. BD ( 1) C 1 - H 12 /205. BD*( 1) C 1 - C 2 0.90 1.09 0.028 4. BD ( 1) C 1 - H 12 /206. BD*( 1) C 1 - C 6 0.57 1.09 0.022 4. BD ( 1) C 1 - H 12 /209. BD*( 1) C 2 - C 3 3.57 1.10 0.056 4. BD ( 1) C 1 - H 12 /217. BD*( 1) C 5 - C 6 3.88 1.09 0.058 4. BD ( 1) C 1 - H 12 /219. BD*( 1) C 6 - F 7 1.25 0.79 0.028 5. BD ( 1) C 2 - C 3 / 26. RY*( 1) C 1 0.82 2.03 0.037 5. BD ( 1) C 2 - C 3 / 27. RY*( 2) C 1 1.92 1.79 0.053 5. BD ( 1) C 2 - C 3 / 92. RY*( 1) C 4 1.29 1.98 0.045 5. BD ( 1) C 2 - C 3 / 93. RY*( 2) C 4 1.40 2.02 0.048 5. BD ( 1) C 2 - C 3 /205. BD*( 1) C 1 - C 2 2.63 1.27 0.052 5. BD ( 1) C 2 - C 3 /208. BD*( 1) C 1 - H 12 2.59 1.13 0.048 5. BD ( 1) C 2 - C 3 /211. BD*( 1) C 2 - H 11 1.01 1.13 0.030 5. BD ( 1) C 2 - C 3 /212. BD*( 1) C 3 - C 4 2.77 1.27 0.053 5. BD ( 1) C 2 - C 3 /213. BD*( 1) C 3 - H 10 1.01 1.14 0.030 5. BD ( 1) C 2 - C 3 /216. BD*( 1) C 4 - H 9 2.51 1.13 0.048 6. BD ( 2) C 2 - C 3 / 29. RY*( 4) C 1 1.41 0.70 0.031 6. BD ( 2) C 2 - C 3 / 94. RY*( 3) C 4 1.51 0.76 0.033 6. BD ( 2) C 2 - C 3 /207. BD*( 2) C 1 - C 6 19.17 0.27 0.065 6. BD ( 2) C 2 - C 3 /215. BD*( 2) C 4 - C 5 22.12 0.28 0.070 7. BD ( 1) C 2 - H 11 / 26. RY*( 1) C 1 1.68 1.85 0.050 7. BD ( 1) C 2 - H 11 / 70. RY*( 1) C 3 1.52 1.79 0.047 7. BD ( 1) C 2 - H 11 /205. BD*( 1) C 1 - C 2 0.53 1.09 0.021 7. BD ( 1) C 2 - H 11 /206. BD*( 1) C 1 - C 6 3.35 1.08 0.054 7. BD ( 1) C 2 - H 11 /209. BD*( 1) C 2 - C 3 0.61 1.09 0.023 7. BD ( 1) C 2 - H 11 /212. BD*( 1) C 3 - C 4 3.78 1.09 0.057 8. BD ( 1) C 3 - C 4 / 48. RY*( 1) C 2 1.29 1.98 0.045 8. BD ( 1) C 3 - C 4 / 49. RY*( 2) C 2 1.40 2.02 0.048 8. BD ( 1) C 3 - C 4 /114. RY*( 1) C 5 0.82 2.03 0.037 8. BD ( 1) C 3 - C 4 /115. RY*( 2) C 5 1.92 1.79 0.053 8. BD ( 1) C 3 - C 4 /209. BD*( 1) C 2 - C 3 2.77 1.27 0.053 8. BD ( 1) C 3 - C 4 /211. BD*( 1) C 2 - H 11 2.51 1.13 0.048 8. BD ( 1) C 3 - C 4 /213. BD*( 1) C 3 - H 10 1.01 1.14 0.030 8. BD ( 1) C 3 - C 4 /214. BD*( 1) C 4 - C 5 2.63 1.27 0.052 8. BD ( 1) C 3 - C 4 /216. BD*( 1) C 4 - H 9 1.01 1.13 0.030 8. BD ( 1) C 3 - C 4 /218. BD*( 1) C 5 - H 8 2.59 1.13 0.048 9. BD ( 1) C 3 - H 10 / 48. RY*( 1) C 2 1.54 1.80 0.047 9. BD ( 1) C 3 - H 10 / 92. RY*( 1) C 4 1.54 1.80 0.047 9. BD ( 1) C 3 - H 10 /205. BD*( 1) C 1 - C 2 3.88 1.08 0.058 9. BD ( 1) C 3 - H 10 /209. BD*( 1) C 2 - C 3 0.64 1.09 0.024 9. BD ( 1) C 3 - H 10 /212. BD*( 1) C 3 - C 4 0.64 1.09 0.024 9. BD ( 1) C 3 - H 10 /214. BD*( 1) C 4 - C 5 3.88 1.08 0.058 10. BD ( 1) C 4 - C 5 / 70. RY*( 1) C 3 1.37 1.98 0.047 10. BD ( 1) C 4 - C 5 / 71. RY*( 2) C 3 1.30 2.05 0.046 10. BD ( 1) C 4 - C 5 /137. RY*( 2) C 6 1.57 2.44 0.056 10. BD ( 1) C 4 - C 5 /140. RY*( 5) C 6 0.54 2.66 0.034 10. BD ( 1) C 4 - C 5 /212. BD*( 1) C 3 - C 4 2.64 1.27 0.052 10. BD ( 1) C 4 - C 5 /213. BD*( 1) C 3 - H 10 2.42 1.14 0.047 10. BD ( 1) C 4 - C 5 /216. BD*( 1) C 4 - H 9 0.84 1.14 0.028 10. BD ( 1) C 4 - C 5 /217. BD*( 1) C 5 - C 6 2.50 1.26 0.050 10. BD ( 1) C 4 - C 5 /218. BD*( 1) C 5 - H 8 1.36 1.13 0.035 10. BD ( 1) C 4 - C 5 /219. BD*( 1) C 6 - F 7 4.43 0.97 0.059 11. BD ( 2) C 4 - C 5 / 72. RY*( 3) C 3 1.04 0.73 0.027 11. BD ( 2) C 4 - C 5 /207. BD*( 2) C 1 - C 6 23.20 0.28 0.072 11. BD ( 2) C 4 - C 5 /210. BD*( 2) C 2 - C 3 18.57 0.28 0.065 12. BD ( 1) C 4 - H 9 / 70. RY*( 1) C 3 1.52 1.79 0.047 12. BD ( 1) C 4 - H 9 /114. RY*( 1) C 5 1.68 1.85 0.050 12. BD ( 1) C 4 - H 9 /209. BD*( 1) C 2 - C 3 3.78 1.09 0.057 12. BD ( 1) C 4 - H 9 /212. BD*( 1) C 3 - C 4 0.61 1.09 0.023 12. BD ( 1) C 4 - H 9 /214. BD*( 1) C 4 - C 5 0.53 1.09 0.021 12. BD ( 1) C 4 - H 9 /217. BD*( 1) C 5 - C 6 3.35 1.08 0.054 13. BD ( 1) C 5 - C 6 / 26. RY*( 1) C 1 1.62 2.05 0.052 13. BD ( 1) C 5 - C 6 / 27. RY*( 2) C 1 0.75 1.81 0.033 13. BD ( 1) C 5 - C 6 / 92. RY*( 1) C 4 1.33 2.00 0.046 13. BD ( 1) C 5 - C 6 / 93. RY*( 2) C 4 1.26 2.03 0.045 13. BD ( 1) C 5 - C 6 /158. RY*( 1) F 7 0.60 1.35 0.026 13. BD ( 1) C 5 - C 6 /206. BD*( 1) C 1 - C 6 4.17 1.28 0.065 13. BD ( 1) C 5 - C 6 /208. BD*( 1) C 1 - H 12 1.96 1.15 0.042 13. BD ( 1) C 5 - C 6 /214. BD*( 1) C 4 - C 5 2.66 1.29 0.052 13. BD ( 1) C 5 - C 6 /216. BD*( 1) C 4 - H 9 2.36 1.15 0.047 13. BD ( 1) C 5 - C 6 /218. BD*( 1) C 5 - H 8 1.03 1.15 0.031 14. BD ( 1) C 5 - H 8 / 92. RY*( 1) C 4 1.26 1.80 0.043 14. BD ( 1) C 5 - H 8 /136. RY*( 1) C 6 0.88 1.62 0.034 14. BD ( 1) C 5 - H 8 /206. BD*( 1) C 1 - C 6 3.88 1.09 0.058 14. BD ( 1) C 5 - H 8 /212. BD*( 1) C 3 - C 4 3.57 1.10 0.056 14. BD ( 1) C 5 - H 8 /214. BD*( 1) C 4 - C 5 0.90 1.09 0.028 14. BD ( 1) C 5 - H 8 /217. BD*( 1) C 5 - C 6 0.57 1.09 0.022 14. BD ( 1) C 5 - H 8 /219. BD*( 1) C 6 - F 7 1.25 0.79 0.028 15. BD ( 1) C 6 - F 7 /136. RY*( 1) C 6 0.76 2.11 0.036 15. BD ( 1) C 6 - F 7 /205. BD*( 1) C 1 - C 2 1.19 1.58 0.039 15. BD ( 1) C 6 - F 7 /214. BD*( 1) C 4 - C 5 1.19 1.58 0.039 16. CR ( 1) C 1 / 49. RY*( 2) C 2 1.58 11.35 0.119 16. CR ( 1) C 1 /137. RY*( 2) C 6 2.05 11.77 0.139 16. CR ( 1) C 1 /209. BD*( 1) C 2 - C 3 0.73 10.61 0.079 16. CR ( 1) C 1 /217. BD*( 1) C 5 - C 6 0.98 10.60 0.092 16. CR ( 1) C 1 /219. BD*( 1) C 6 - F 7 0.62 10.30 0.072 17. CR ( 1) C 2 / 26. RY*( 1) C 1 0.52 11.37 0.069 17. CR ( 1) C 2 / 27. RY*( 2) C 1 1.03 11.12 0.095 17. CR ( 1) C 2 / 71. RY*( 2) C 3 1.51 11.39 0.117 17. CR ( 1) C 2 /206. BD*( 1) C 1 - C 6 0.54 10.60 0.068 17. CR ( 1) C 2 /212. BD*( 1) C 3 - C 4 0.70 10.61 0.077 18. CR ( 1) C 3 / 49. RY*( 2) C 2 1.45 11.34 0.114 18. CR ( 1) C 3 / 93. RY*( 2) C 4 1.45 11.34 0.114 18. CR ( 1) C 3 /205. BD*( 1) C 1 - C 2 0.72 10.60 0.078 18. CR ( 1) C 3 /214. BD*( 1) C 4 - C 5 0.72 10.60 0.078 19. CR ( 1) C 4 / 71. RY*( 2) C 3 1.51 11.39 0.117 19. CR ( 1) C 4 /114. RY*( 1) C 5 0.52 11.37 0.069 19. CR ( 1) C 4 /115. RY*( 2) C 5 1.03 11.12 0.095 19. CR ( 1) C 4 /209. BD*( 1) C 2 - C 3 0.70 10.61 0.077 19. CR ( 1) C 4 /217. BD*( 1) C 5 - C 6 0.54 10.60 0.068 20. CR ( 1) C 5 / 93. RY*( 2) C 4 1.58 11.35 0.119 20. CR ( 1) C 5 /137. RY*( 2) C 6 2.05 11.77 0.139 20. CR ( 1) C 5 /206. BD*( 1) C 1 - C 6 0.98 10.60 0.092 20. CR ( 1) C 5 /212. BD*( 1) C 3 - C 4 0.73 10.61 0.079 20. CR ( 1) C 5 /219. BD*( 1) C 6 - F 7 0.62 10.30 0.072 21. CR ( 1) C 6 / 27. RY*( 2) C 1 1.66 11.22 0.122 21. CR ( 1) C 6 /115. RY*( 2) C 5 1.66 11.22 0.122 21. CR ( 1) C 6 /205. BD*( 1) C 1 - C 2 0.59 10.70 0.071 21. CR ( 1) C 6 /206. BD*( 1) C 1 - C 6 1.09 10.69 0.097 21. CR ( 1) C 6 /214. BD*( 1) C 4 - C 5 0.59 10.70 0.071 21. CR ( 1) C 6 /217. BD*( 1) C 5 - C 6 1.09 10.69 0.097 21. CR ( 1) C 6 /219. BD*( 1) C 6 - F 7 3.22 10.40 0.165 22. CR ( 1) F 7 /136. RY*( 1) C 6 2.52 25.52 0.227 23. LP ( 1) F 7 /136. RY*( 1) C 6 8.49 2.13 0.120 23. LP ( 1) F 7 /206. BD*( 1) C 1 - C 6 1.13 1.59 0.038 23. LP ( 1) F 7 /217. BD*( 1) C 5 - C 6 1.13 1.59 0.038 24. LP ( 2) F 7 /140. RY*( 5) C 6 0.75 2.37 0.038 24. LP ( 2) F 7 /206. BD*( 1) C 1 - C 6 5.96 0.98 0.068 24. LP ( 2) F 7 /217. BD*( 1) C 5 - C 6 5.96 0.98 0.068 25. LP ( 3) F 7 /138. RY*( 3) C 6 1.17 1.82 0.042 25. LP ( 3) F 7 /144. RY*( 9) C 6 0.76 1.73 0.033 25. LP ( 3) F 7 /207. BD*( 2) C 1 - C 6 18.17 0.43 0.086 207. BD*( 2) C 1 - C 6 / 29. RY*( 4) C 1 2.69 0.43 0.070 207. BD*( 2) C 1 - C 6 /138. RY*( 3) C 6 0.59 1.38 0.059 210. BD*( 2) C 2 - C 3 / 50. RY*( 3) C 2 2.09 0.62 0.078 210. BD*( 2) C 2 - C 3 / 72. RY*( 3) C 3 2.39 0.45 0.071 210. BD*( 2) C 2 - C 3 / 87. RY*( 18) C 3 0.61 0.34 0.031 215. BD*( 2) C 4 - C 5 / 94. RY*( 3) C 4 1.38 0.49 0.056 215. BD*( 2) C 4 - C 5 /117. RY*( 4) C 5 2.88 0.45 0.078 215. BD*( 2) C 4 - C 5 /130. RY*( 17) C 5 0.58 0.43 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H5F) 1. BD ( 1) C 1 - C 2 1.97407 -0.71045 219(v),209(g),206(g),213(v) 137(v),70(v),208(g),71(v) 211(g),140(v) 2. BD ( 1) C 1 - C 6 1.98020 -0.72670 217(g),205(g),211(v),218(v) 114(v),48(v),49(v),208(g) 115(v),158(v) 3. BD ( 2) C 1 - C 6 1.65944 -0.27521 210(v),215(v),117(v),159(v) 4. BD ( 1) C 1 - H 12 1.97691 -0.53215 217(v),209(v),48(v),219(v) 205(g),136(v),206(g) 5. BD ( 1) C 2 - C 3 1.97923 -0.70827 212(g),205(g),208(v),216(v) 27(v),93(v),92(v),211(g) 213(g),26(v) 6. BD ( 2) C 2 - C 3 1.66799 -0.26053 215(v),207(v),94(v),29(v) 7. BD ( 1) C 2 - H 11 1.97920 -0.52618 212(v),206(v),26(v),70(v) 209(g),205(g) 8. BD ( 1) C 3 - C 4 1.97923 -0.70827 209(g),214(g),218(v),211(v) 115(v),49(v),48(v),216(g) 213(g),114(v) 9. BD ( 1) C 3 - H 10 1.97899 -0.52301 205(v),214(v),48(v),92(v) 209(g),212(g) 10. BD ( 1) C 4 - C 5 1.97407 -0.71045 219(v),212(g),217(g),213(v) 137(v),70(v),218(g),71(v) 216(g),140(v) 11. BD ( 2) C 4 - C 5 1.67944 -0.26405 207(v),210(v),72(v) 12. BD ( 1) C 4 - H 9 1.97920 -0.52618 209(v),217(v),114(v),70(v) 212(g),214(g) 13. BD ( 1) C 5 - C 6 1.98020 -0.72670 206(g),214(g),216(v),208(v) 26(v),92(v),93(v),218(g) 27(v),158(v) 14. BD ( 1) C 5 - H 8 1.97691 -0.53215 206(v),212(v),92(v),219(v) 214(g),136(v),217(g) 15. BD ( 1) C 6 - F 7 1.99543 -1.01725 205(v),214(v),136(g) 16. CR ( 1) C 1 1.99902 -10.04103 137(v),49(v),217(v),209(v) 219(v) 17. CR ( 1) C 2 1.99917 -10.04414 71(v),27(v),212(v),206(v) 26(v) 18. CR ( 1) C 3 1.99915 -10.03683 49(v),93(v),205(v),214(v) 19. CR ( 1) C 4 1.99917 -10.04414 71(v),115(v),209(v),217(v) 114(v) 20. CR ( 1) C 5 1.99902 -10.04103 137(v),93(v),206(v),212(v) 219(v) 21. CR ( 1) C 6 1.99848 -10.13778 219(g),27(v),115(v),206(g) 217(g),205(v),214(v) 22. CR ( 1) F 7 1.99992 -24.43303 136(v) 23. LP ( 1) F 7 1.98954 -1.03802 136(v),206(v),217(v) 24. LP ( 2) F 7 1.97283 -0.42091 206(v),217(v),140(v) 25. LP ( 3) F 7 1.92868 -0.42060 207(v),138(v),144(v) 26. RY*( 1) C 1 0.00564 1.32314 27. RY*( 2) C 1 0.00279 1.08035 28. RY*( 3) C 1 0.00094 1.63945 29. RY*( 4) C 1 0.00090 0.43771 30. RY*( 5) C 1 0.00044 2.32417 31. RY*( 6) C 1 0.00028 1.48057 32. RY*( 7) C 1 0.00024 2.46980 33. RY*( 8) C 1 0.00014 1.05568 34. RY*( 9) C 1 0.00012 1.77750 35. RY*( 10) C 1 0.00006 3.46030 36. RY*( 11) C 1 0.00004 2.59936 37. RY*( 12) C 1 0.00000 19.64682 38. RY*( 13) C 1 0.00001 1.32078 39. RY*( 14) C 1 0.00000 2.89408 40. RY*( 15) C 1 0.00000 1.10118 41. RY*( 16) C 1 0.00000 2.37526 42. RY*( 17) C 1 0.00000 0.44229 43. RY*( 18) C 1 0.00001 2.96656 44. RY*( 19) C 1 0.00001 2.32036 45. RY*( 20) C 1 0.00000 3.54979 46. RY*( 21) C 1 0.00000 2.77222 47. RY*( 22) C 1 0.00000 3.25096 48. RY*( 1) C 2 0.00616 1.27220 49. RY*( 2) C 2 0.00224 1.30732 50. RY*( 3) C 2 0.00077 0.64255 51. RY*( 4) C 2 0.00066 1.52607 52. RY*( 5) C 2 0.00052 2.01416 53. RY*( 6) C 2 0.00041 2.67149 54. RY*( 7) C 2 0.00021 2.41964 55. RY*( 8) C 2 0.00012 1.95346 56. RY*( 9) C 2 0.00008 1.51583 57. RY*( 10) C 2 0.00005 2.66205 58. RY*( 11) C 2 0.00004 1.18011 59. RY*( 12) C 2 0.00003 1.89425 60. RY*( 13) C 2 0.00001 2.72931 61. RY*( 14) C 2 0.00001 2.74221 62. RY*( 15) C 2 0.00000 2.80973 63. RY*( 16) C 2 0.00000 19.71516 64. RY*( 17) C 2 0.00001 2.76815 65. RY*( 18) C 2 0.00000 1.82214 66. RY*( 19) C 2 0.00000 0.57528 67. RY*( 20) C 2 0.00000 3.30491 68. RY*( 21) C 2 0.00000 1.77228 69. RY*( 22) C 2 0.00000 2.63924 70. RY*( 1) C 3 0.00630 1.26470 71. RY*( 2) C 3 0.00220 1.34399 72. RY*( 3) C 3 0.00094 0.47016 73. RY*( 4) C 3 0.00075 1.30444 74. RY*( 5) C 3 0.00063 1.73073 75. RY*( 6) C 3 0.00034 3.11245 76. RY*( 7) C 3 0.00019 1.87367 77. RY*( 8) C 3 0.00012 1.38117 78. RY*( 9) C 3 0.00005 2.57537 79. RY*( 10) C 3 0.00003 2.22206 80. RY*( 11) C 3 0.00004 4.29190 81. RY*( 12) C 3 0.00001 1.91216 82. RY*( 13) C 3 0.00002 3.08966 83. RY*( 14) C 3 0.00000 1.35048 84. RY*( 15) C 3 0.00000 1.22658 85. RY*( 16) C 3 0.00000 2.99218 86. RY*( 17) C 3 0.00000 16.60896 87. RY*( 18) C 3 0.00000 0.36377 88. RY*( 19) C 3 0.00000 2.77404 89. RY*( 20) C 3 0.00000 3.11682 90. RY*( 21) C 3 0.00000 2.77638 91. RY*( 22) C 3 0.00000 4.07543 92. RY*( 1) C 4 0.00616 1.27220 93. RY*( 2) C 4 0.00224 1.30732 94. RY*( 3) C 4 0.00072 0.50252 95. RY*( 4) C 4 0.00066 1.52607 96. RY*( 5) C 4 0.00052 2.01416 97. RY*( 6) C 4 0.00043 2.81525 98. RY*( 7) C 4 0.00021 2.41964 99. RY*( 8) C 4 0.00012 1.95346 100. RY*( 9) C 4 0.00008 1.51583 101. RY*( 10) C 4 0.00005 2.66205 102. RY*( 11) C 4 0.00004 1.17667 103. RY*( 12) C 4 0.00003 1.89425 104. RY*( 13) C 4 0.00001 2.72929 105. RY*( 14) C 4 0.00001 2.74224 106. RY*( 15) C 4 0.00000 2.80906 107. RY*( 16) C 4 0.00000 19.71514 108. RY*( 17) C 4 0.00001 2.76817 109. RY*( 18) C 4 0.00000 1.82214 110. RY*( 19) C 4 0.00000 0.57790 111. RY*( 20) C 4 0.00000 3.30491 112. RY*( 21) C 4 0.00000 1.76111 113. RY*( 22) C 4 0.00000 2.64847 114. RY*( 1) C 5 0.00564 1.32314 115. RY*( 2) C 5 0.00279 1.08035 116. RY*( 3) C 5 0.00094 1.63945 117. RY*( 4) C 5 0.00092 0.46909 118. RY*( 5) C 5 0.00044 2.24632 119. RY*( 6) C 5 0.00028 1.48057 120. RY*( 7) C 5 0.00024 2.46980 121. RY*( 8) C 5 0.00013 1.10192 122. RY*( 9) C 5 0.00012 1.77750 123. RY*( 10) C 5 0.00006 3.46030 124. RY*( 11) C 5 0.00004 2.59936 125. RY*( 12) C 5 0.00000 19.64682 126. RY*( 13) C 5 0.00001 1.32078 127. RY*( 14) C 5 0.00000 2.88636 128. RY*( 15) C 5 0.00000 1.10118 129. RY*( 16) C 5 0.00000 2.37419 130. RY*( 17) C 5 0.00000 0.44311 131. RY*( 18) C 5 0.00001 2.96656 132. RY*( 19) C 5 0.00001 2.32036 133. RY*( 20) C 5 0.00000 3.54979 134. RY*( 21) C 5 0.00000 2.78018 135. RY*( 22) C 5 0.00000 3.25096 136. RY*( 1) C 6 0.00813 1.09076 137. RY*( 2) C 6 0.00401 1.72656 138. RY*( 3) C 6 0.00178 1.39577 139. RY*( 4) C 6 0.00164 2.11232 140. RY*( 5) C 6 0.00154 1.95381 141. RY*( 6) C 6 0.00062 1.81360 142. RY*( 7) C 6 0.00051 2.70428 143. RY*( 8) C 6 0.00033 2.43470 144. RY*( 9) C 6 0.00019 1.30775 145. RY*( 10) C 6 0.00017 1.90773 146. RY*( 11) C 6 0.00014 4.10278 147. RY*( 12) C 6 0.00003 5.53628 148. RY*( 13) C 6 0.00002 2.69433 149. RY*( 14) C 6 0.00001 1.47659 150. RY*( 15) C 6 0.00000 0.56079 151. RY*( 16) C 6 0.00000 1.92687 152. RY*( 17) C 6 0.00000 2.75607 153. RY*( 18) C 6 0.00001 2.75460 154. RY*( 19) C 6 0.00000 1.72063 155. RY*( 20) C 6 0.00000 3.17947 156. RY*( 21) C 6 0.00000 14.11320 157. RY*( 22) C 6 0.00000 1.72587 158. RY*( 1) F 7 0.00247 0.62128 159. RY*( 2) F 7 0.00106 0.87344 160. RY*( 3) F 7 0.00051 1.11465 161. RY*( 4) F 7 0.00040 0.96623 162. RY*( 5) F 7 0.00006 3.28078 163. RY*( 6) F 7 0.00005 4.05012 164. RY*( 7) F 7 0.00002 1.14273 165. RY*( 8) F 7 0.00000 1.61992 166. RY*( 9) F 7 0.00001 2.35803 167. RY*( 10) F 7 0.00000 66.67467 168. RY*( 11) F 7 0.00000 6.21498 169. RY*( 12) F 7 0.00000 4.84374 170. RY*( 13) F 7 0.00000 1.69997 171. RY*( 14) F 7 0.00000 8.84697 172. RY*( 15) F 7 0.00000 2.31419 173. RY*( 16) F 7 0.00000 9.10130 174. RY*( 17) F 7 0.00000 6.37810 175. RY*( 18) F 7 0.00000 8.85092 176. RY*( 19) F 7 0.00001 2.03599 177. RY*( 20) F 7 0.00000 9.02366 178. RY*( 21) F 7 0.00001 2.09131 179. RY*( 22) F 7 0.00000 9.47602 180. RY*( 1) H 8 0.00075 1.11916 181. RY*( 2) H 8 0.00021 1.92654 182. RY*( 3) H 8 0.00016 2.08356 183. RY*( 4) H 8 0.00005 2.63767 184. RY*( 5) H 8 0.00004 2.55024 185. RY*( 1) H 9 0.00055 1.08849 186. RY*( 2) H 9 0.00020 1.90659 187. RY*( 3) H 9 0.00016 2.14784 188. RY*( 4) H 9 0.00004 2.63550 189. RY*( 5) H 9 0.00004 2.57496 190. RY*( 1) H 10 0.00047 1.17859 191. RY*( 2) H 10 0.00021 1.91262 192. RY*( 3) H 10 0.00015 2.11663 193. RY*( 4) H 10 0.00005 2.54476 194. RY*( 5) H 10 0.00003 2.63051 195. RY*( 1) H 11 0.00055 1.08849 196. RY*( 2) H 11 0.00020 1.90659 197. RY*( 3) H 11 0.00016 2.14784 198. RY*( 4) H 11 0.00004 2.63550 199. RY*( 5) H 11 0.00004 2.57496 200. RY*( 1) H 12 0.00075 1.11916 201. RY*( 2) H 12 0.00021 1.92654 202. RY*( 3) H 12 0.00016 2.08356 203. RY*( 4) H 12 0.00005 2.63767 204. RY*( 5) H 12 0.00004 2.55024 205. BD*( 1) C 1 - C 2 0.01467 0.55988 206. BD*( 1) C 1 - C 6 0.02708 0.55436 207. BD*( 2) C 1 - C 6 0.37060 0.01222 215(v),210(v),29(g),138(g) 208. BD*( 1) C 1 - H 12 0.01270 0.41877 209. BD*( 1) C 2 - C 3 0.01575 0.56436 210. BD*( 2) C 2 - C 3 0.33844 0.02072 215(v),207(v),72(g),50(g) 87(g) 211. BD*( 1) C 2 - H 11 0.01363 0.42632 212. BD*( 1) C 3 - C 4 0.01575 0.56436 213. BD*( 1) C 3 - H 10 0.01376 0.42914 214. BD*( 1) C 4 - C 5 0.01467 0.55988 215. BD*( 2) C 4 - C 5 0.34413 0.01695 210(v),207(v),117(g),94(g) 130(g) 216. BD*( 1) C 4 - H 9 0.01363 0.42632 217. BD*( 1) C 5 - C 6 0.02708 0.55436 218. BD*( 1) C 5 - H 8 0.01270 0.41877 219. BD*( 1) C 6 - F 7 0.03329 0.25735 ------------------------------- Total Lewis 48.64548 ( 97.2910%) Valence non-Lewis 1.26788 ( 2.5358%) Rydberg non-Lewis 0.08664 ( 0.1733%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C6H5F1\BESSELMAN\03-Aug-2 024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\C6H5F fluorobenzene\\0,1\C\C,1,1.391495405\C,2,1.391520476,1, 120.4307661\C,3,1.391520476,2,119.8706588,1,0.,0\C,4,1.391495405,3,120 .4307661,2,0.,0\C,1,1.383760498,2,118.3824282,3,0.,0\F,6,1.354514,1,11 8.7485238,2,180.,0\H,5,1.08219857,6,119.6896225,1,180.,0\H,4,1.0833089 11,5,119.4724122,6,180.,0\H,3,1.082929,4,120.0646706,5,180.,0\H,2,1.08 3308911,1,119.4724122,6,180.,0\H,1,1.08219857,2,121.9279493,3,180.,0\\ Version=ES64L-G16RevC.01\State=1-A1\HF=-331.5889637\RMSD=5.813e-09\Dip ole=-0.004121,0.,0.6449465\Quadrupole=3.7774634,-2.8028555,-0.9746079, 0.,0.0303654,0.\PG=C02V [C2(H1C1C1F1),SGV(C4H4)]\\@ The archive entry for this job was punched. A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 37.9 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 21:59:31 2024.