Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/269293/Gau-31629.inp" -scrdir="/scratch/webmo-1704971/269293/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31632. 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 10-Jul-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent =Methanol) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,70=2201,72=3,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------------------- C5H9N tert-butylisocyanide (MeOH) C3v ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 N 1 B13 2 A12 3 D11 0 C 14 B14 2 A13 1 D12 0 Variables: B1 1.53504 B2 1.0908 B3 1.0908 B4 1.09094 B5 1.53504 B6 1.0908 B7 1.09094 B8 1.0908 B9 1.53504 B10 1.0908 B11 1.0908 B12 1.09094 B13 1.45422 B14 1.16292 A1 110.83365 A2 110.83365 A3 109.19206 A4 111.03982 A5 110.83365 A6 109.19206 A7 110.83365 A8 111.03982 A9 110.83365 A10 110.83365 A11 109.19206 A12 107.85301 A13 142.79816 D1 120.89741 D2 -119.5513 D3 -178.41725 D4 178.41725 D5 -62.03146 D6 57.51984 D7 57.51984 D8 -178.41725 D9 -57.51984 D10 62.03146 D11 -60.4487 D12 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 1.535042 3 1 0 1.019478 0.000000 1.922991 4 1 0 -0.523505 0.874802 1.922991 5 1 0 -0.508149 -0.896278 1.893673 6 6 0 -1.432156 0.039572 -0.551106 7 1 0 -1.427595 0.067616 -1.641534 8 1 0 -1.965294 -0.856015 -0.228875 9 1 0 -1.966824 0.914683 -0.179417 10 6 0 0.769372 -1.208596 -0.551106 11 1 0 0.791094 -1.190281 -1.641534 12 1 0 1.794847 -1.218016 -0.179417 13 1 0 0.274647 -2.125961 -0.228875 14 7 0 0.682690 1.204134 -0.445830 15 6 0 1.228627 2.167062 -0.802354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535042 0.000000 3 H 2.176518 1.090798 0.000000 4 H 2.176518 1.090798 1.773718 0.000000 5 H 2.155812 1.090938 1.771389 1.771389 0.000000 6 C 1.535042 2.530741 3.483279 2.764853 2.776066 7 H 2.176518 3.483279 4.324185 3.764939 3.777850 8 H 2.155812 2.776066 3.777850 3.115287 2.574898 9 H 2.176518 2.764853 3.764939 2.550467 3.115287 10 C 1.535042 2.530741 2.764853 3.483279 2.776066 11 H 2.176518 3.483279 3.764939 4.324185 3.777850 12 H 2.176518 2.764853 2.550467 3.764939 3.115287 13 H 2.155812 2.776066 3.115287 3.777850 2.574898 14 N 1.454224 2.416580 2.678559 2.678559 3.362008 15 C 2.617146 3.416007 3.488181 3.488181 4.434975 6 7 8 9 10 6 C 0.000000 7 H 1.090798 0.000000 8 H 1.090938 1.771389 0.000000 9 H 1.090798 1.773718 1.771389 0.000000 10 C 2.530741 2.764853 2.776066 3.483279 0.000000 11 H 2.764853 2.550467 3.115287 3.764939 1.090798 12 H 3.483279 3.764939 3.777850 4.324185 1.090798 13 H 2.776066 3.115287 2.574898 3.777850 1.090938 14 N 2.416580 2.678559 3.362008 2.678559 2.416580 15 C 3.416007 3.488181 4.434975 3.488181 3.416007 11 12 13 14 15 11 H 0.000000 12 H 1.773718 0.000000 13 H 1.771389 1.771389 0.000000 14 N 2.678559 2.678559 3.362008 0.000000 15 C 3.488181 3.488181 4.434975 1.162922 0.000000 Stoichiometry C5H9N Framework group C3V[C3(CNC),3SGV(CH),X(H6)] Deg. of freedom 9 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 -0.262219 2 6 0 -0.000000 1.461124 -0.732827 3 1 0 -0.886859 1.984541 -0.373166 4 1 0 0.886859 1.984541 -0.373166 5 1 0 -0.000000 1.486618 -1.823467 6 6 0 1.265371 -0.730562 -0.732827 7 1 0 1.275233 -1.760313 -0.373166 8 1 0 1.287449 -0.743309 -1.823467 9 1 0 2.162092 -0.224228 -0.373166 10 6 0 -1.265371 -0.730562 -0.732827 11 1 0 -1.275233 -1.760313 -0.373166 12 1 0 -2.162092 -0.224228 -0.373166 13 1 0 -1.287449 -0.743309 -1.823467 14 7 0 0.000000 0.000000 1.192005 15 6 0 0.000000 0.000000 2.354927 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5079191 2.9238358 2.9238358 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 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 **** 4 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 **** 5 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 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 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 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 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 15 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 **** There are 142 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 132 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6066244736 Hartrees. NAtoms= 15 NActive= 15 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.000000 -0.000000 -0.262219 2 C 2 1.9255 1.100 -0.000000 1.461124 -0.732827 3 H 3 1.4430 1.100 -0.886859 1.984541 -0.373166 4 H 4 1.4430 1.100 0.886859 1.984541 -0.373166 5 H 5 1.4430 1.100 -0.000000 1.486618 -1.823467 6 C 6 1.9255 1.100 1.265371 -0.730562 -0.732827 7 H 7 1.4430 1.100 1.275233 -1.760313 -0.373166 8 H 8 1.4430 1.100 1.287449 -0.743309 -1.823467 9 H 9 1.4430 1.100 2.162092 -0.224228 -0.373166 10 C 10 1.9255 1.100 -1.265371 -0.730562 -0.732827 11 H 11 1.4430 1.100 -1.275233 -1.760313 -0.373166 12 H 12 1.4430 1.100 -2.162092 -0.224228 -0.373166 13 H 13 1.4430 1.100 -1.287449 -0.743309 -1.823467 14 N 14 1.8300 1.100 0.000000 0.000000 1.192005 15 C 15 1.9255 1.100 0.000000 0.000000 2.354927 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 216 RedAO= T EigKep= 1.52D-05 NBF= 132 84 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 132 84 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 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) (E) (E) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (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. Inv3: Mode=1 IEnd= 4305612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 928. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1129 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 928. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 964 499. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Error on total polarization charges = 0.01443 SCF Done: E(RB3LYP) = -250.751449936 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0046 SCF density gives NOpUse= 2 NOpAll= 6. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (?A) (?A) (?A) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -14.35151 -10.25468 -10.20668 -10.17229 -10.17229 Alpha occ. eigenvalues -- -10.17224 -0.96635 -0.83431 -0.70646 -0.70644 Alpha occ. eigenvalues -- -0.65759 -0.51020 -0.46823 -0.46822 -0.41581 Alpha occ. eigenvalues -- -0.41580 -0.40825 -0.38193 -0.37480 -0.37479 Alpha occ. eigenvalues -- -0.33514 -0.33514 -0.32224 Alpha virt. eigenvalues -- 0.00339 0.00598 0.00598 0.02953 0.03134 Alpha virt. eigenvalues -- 0.03134 0.05703 0.06127 0.06128 0.06343 Alpha virt. eigenvalues -- 0.07385 0.07386 0.09411 0.10707 0.10837 Alpha virt. eigenvalues -- 0.10839 0.11003 0.11003 0.14594 0.15114 Alpha virt. eigenvalues -- 0.15115 0.15646 0.17233 0.17233 0.17581 Alpha virt. eigenvalues -- 0.22510 0.22834 0.22834 0.23573 0.24286 Alpha virt. eigenvalues -- 0.24687 0.24687 0.26552 0.26552 0.28882 Alpha virt. eigenvalues -- 0.28883 0.29430 0.33325 0.35329 0.39493 Alpha virt. eigenvalues -- 0.39496 0.39775 0.44723 0.46203 0.46204 Alpha virt. eigenvalues -- 0.47503 0.47503 0.50746 0.55619 0.55620 Alpha virt. eigenvalues -- 0.56607 0.57060 0.57062 0.59392 0.61781 Alpha virt. eigenvalues -- 0.61783 0.61958 0.65521 0.66032 0.66032 Alpha virt. eigenvalues -- 0.67191 0.67191 0.71726 0.72297 0.72298 Alpha virt. eigenvalues -- 0.74523 0.74524 0.81119 0.82642 0.85856 Alpha virt. eigenvalues -- 0.85857 0.91123 0.91491 0.91491 0.94347 Alpha virt. eigenvalues -- 0.95154 0.95571 0.95572 1.04279 1.04280 Alpha virt. eigenvalues -- 1.06201 1.11541 1.13781 1.14347 1.14347 Alpha virt. eigenvalues -- 1.16189 1.21672 1.21673 1.24249 1.24250 Alpha virt. eigenvalues -- 1.31213 1.32586 1.32587 1.35275 1.35276 Alpha virt. eigenvalues -- 1.37596 1.46449 1.46821 1.46823 1.49907 Alpha virt. eigenvalues -- 1.49908 1.51522 1.57032 1.73049 1.73051 Alpha virt. eigenvalues -- 1.86482 1.86484 1.89304 1.89944 1.92250 Alpha virt. eigenvalues -- 1.92252 1.98798 1.98800 2.06091 2.20378 Alpha virt. eigenvalues -- 2.20379 2.25396 2.27002 2.27004 2.28509 Alpha virt. eigenvalues -- 2.34339 2.37482 2.37484 2.38943 2.39551 Alpha virt. eigenvalues -- 2.39554 2.40148 2.43281 2.43284 2.52725 Alpha virt. eigenvalues -- 2.65779 2.65781 2.69625 2.71089 2.71090 Alpha virt. eigenvalues -- 2.78569 2.81633 2.81634 2.87460 2.87460 Alpha virt. eigenvalues -- 2.90469 3.11997 3.11998 3.17457 3.17459 Alpha virt. eigenvalues -- 3.20711 3.21770 3.27150 3.27150 3.27923 Alpha virt. eigenvalues -- 3.27923 3.39125 3.47251 3.47254 3.51056 Alpha virt. eigenvalues -- 3.51828 3.51829 3.54544 3.54545 3.57446 Alpha virt. eigenvalues -- 3.58518 3.62168 3.63455 3.63455 3.72144 Alpha virt. eigenvalues -- 3.78315 3.78316 3.83875 3.92126 3.92126 Alpha virt. eigenvalues -- 4.11498 4.11499 4.22022 4.23246 4.23248 Alpha virt. eigenvalues -- 4.27218 4.27220 4.30080 4.50545 4.50547 Alpha virt. eigenvalues -- 4.55561 4.90623 4.90623 5.24600 5.31468 Alpha virt. eigenvalues -- 5.31468 5.73485 23.77126 23.97521 24.03246 Alpha virt. eigenvalues -- 24.03249 24.29069 35.63522 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O O O Eigenvalues -- -14.35151 -10.25468 -10.20668 -10.17229 -10.17229 1 1 C 1S -0.00000 0.56315 -0.00013 0.00000 -0.00095 2 2S 0.00006 0.46312 -0.00044 0.00000 -0.00085 3 2PX 0.00000 0.00000 0.00000 0.00052 0.00000 4 2PY 0.00000 -0.00000 -0.00000 0.00000 -0.00036 5 2PZ 0.00034 0.00069 -0.00018 0.00000 -0.00024 6 3S -0.00063 0.02025 0.00217 0.00000 0.00059 7 3PX 0.00000 0.00000 0.00000 -0.00032 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00022 9 3PZ -0.00081 0.00288 0.00361 0.00000 0.00050 10 4S 0.00817 -0.00828 -0.00191 0.00000 0.00980 11 4PX 0.00000 0.00000 0.00000 -0.00140 0.00000 12 4PY -0.00000 0.00000 -0.00000 0.00000 0.00097 13 4PZ 0.00347 0.00247 0.00204 0.00000 0.00101 14 5S -0.06307 -0.01116 -0.07570 0.00000 0.05166 15 5PX 0.00000 0.00000 0.00000 -0.00018 0.00000 16 5PY 0.00000 -0.00000 0.00000 0.00000 0.00013 17 5PZ -0.01288 -0.01027 -0.00959 0.00000 -0.00646 18 6D 0 0.00010 0.00052 0.00066 0.00000 -0.00013 19 6D+1 0.00000 0.00000 0.00000 -0.00019 0.00000 20 6D-1 0.00000 -0.00000 -0.00000 0.00000 0.00013 21 6D+2 -0.00000 -0.00000 -0.00000 0.00000 0.00020 22 6D-2 0.00000 0.00000 0.00000 -0.00028 0.00000 23 7D 0 -0.00203 0.00158 0.00100 0.00000 0.00150 24 7D+1 0.00000 0.00000 0.00000 0.00156 0.00000 25 7D-1 -0.00000 -0.00000 0.00000 0.00000 -0.00108 26 7D+2 0.00000 -0.00000 0.00000 0.00000 -0.00155 27 7D-2 0.00000 0.00000 0.00000 0.00224 0.00000 28 2 C 1S -0.00000 0.00075 0.00001 0.00000 -0.08516 29 2S 0.00002 0.00059 0.00000 0.00000 -0.07000 30 2PX 0.00000 0.00000 0.00000 0.00019 0.00000 31 2PY -0.00007 -0.00041 0.00005 0.00000 -0.00011 32 2PZ 0.00011 0.00011 -0.00001 0.00000 -0.00008 33 3S -0.00016 0.00053 -0.00002 0.00000 -0.00359 34 3PX 0.00000 0.00000 0.00000 -0.00109 0.00000 35 3PY 0.00050 0.00089 -0.00019 0.00000 0.00105 36 3PZ -0.00075 -0.00023 -0.00002 0.00000 0.00037 37 4S -0.00151 0.00192 0.00128 0.00000 -0.00076 38 4PX 0.00000 0.00000 0.00000 0.00052 0.00000 39 4PY 0.00016 0.00064 -0.00134 0.00000 0.00111 40 4PZ -0.00288 -0.00103 -0.00106 0.00000 -0.00046 41 5S 0.01246 -0.00119 0.01811 0.00000 -0.01117 42 5PX 0.00000 0.00000 0.00000 0.00089 0.00000 43 5PY -0.00226 0.00087 -0.00357 0.00000 0.00274 44 5PZ 0.00304 0.00090 0.00358 0.00000 -0.00088 45 6D 0 -0.00004 -0.00002 0.00001 0.00000 0.00008 46 6D+1 0.00000 0.00000 0.00000 0.00004 0.00000 47 6D-1 0.00000 0.00003 0.00000 0.00000 0.00002 48 6D+2 0.00010 0.00003 0.00002 0.00000 0.00007 49 6D-2 0.00000 0.00000 0.00000 0.00011 0.00000 50 7D 0 0.00111 0.00060 -0.00013 0.00000 -0.00084 51 7D+1 0.00000 0.00000 0.00000 -0.00110 0.00000 52 7D-1 0.00051 0.00068 0.00009 0.00000 0.00010 53 7D+2 -0.00039 0.00114 -0.00039 0.00000 0.00052 54 7D-2 0.00000 0.00000 0.00000 -0.00104 0.00000 55 3 H 1S 0.00007 -0.00007 -0.00001 -0.00016 -0.00001 56 2S 0.00048 -0.00088 0.00030 -0.00113 -0.00063 57 3S 0.00033 -0.00046 0.00061 0.00073 -0.00106 58 4PX -0.00005 -0.00016 0.00001 -0.00031 0.00013 59 4PY -0.00002 0.00011 -0.00002 0.00011 0.00013 60 4PZ -0.00018 0.00005 -0.00003 0.00001 0.00005 61 4 H 1S 0.00007 -0.00007 -0.00001 0.00016 -0.00001 62 2S 0.00048 -0.00088 0.00030 0.00113 -0.00063 63 3S 0.00033 -0.00046 0.00061 -0.00073 -0.00106 64 4PX 0.00005 0.00016 -0.00001 -0.00031 -0.00013 65 4PY -0.00002 0.00011 -0.00002 -0.00011 0.00013 66 4PZ -0.00018 0.00005 -0.00003 -0.00001 0.00005 67 5 H 1S -0.00006 -0.00008 0.00005 0.00000 0.00014 68 2S -0.00177 -0.00098 -0.00031 0.00000 0.00086 69 3S -0.00049 -0.00075 -0.00002 0.00000 -0.00229 70 4PX 0.00000 0.00000 0.00000 -0.00026 0.00000 71 4PY 0.00006 -0.00011 0.00008 0.00000 0.00011 72 4PZ -0.00035 -0.00021 -0.00005 0.00000 0.00039 73 6 C 1S -0.00000 0.00075 0.00001 0.39806 0.39348 74 2S 0.00002 0.00059 0.00000 0.32742 0.32369 75 2PX -0.00006 -0.00035 0.00004 -0.00004 -0.00026 76 2PY 0.00003 0.00020 -0.00003 0.00013 0.00002 77 2PZ 0.00011 0.00011 -0.00001 0.00008 0.00002 78 3S -0.00016 0.00053 -0.00002 0.01497 0.01441 79 3PX 0.00043 0.00077 -0.00016 -0.00041 0.00107 80 3PY -0.00025 -0.00044 0.00009 -0.00039 0.00014 81 3PZ -0.00075 -0.00023 -0.00002 -0.00033 -0.00003 82 4S -0.00151 0.00192 0.00128 -0.00664 -0.00875 83 4PX 0.00013 0.00055 -0.00116 0.00192 0.00295 84 4PY -0.00008 -0.00032 0.00067 -0.00081 -0.00207 85 4PZ -0.00288 -0.00103 -0.00106 -0.00081 -0.00143 86 5S 0.01246 -0.00119 0.01811 -0.00711 -0.01972 87 5PX -0.00196 0.00075 -0.00309 0.00119 0.00326 88 5PY 0.00113 -0.00043 0.00178 -0.00017 -0.00250 89 5PZ 0.00304 0.00090 0.00358 -0.00017 -0.00108 90 6D 0 -0.00004 -0.00002 0.00001 -0.00005 0.00002 91 6D+1 0.00000 0.00003 0.00000 0.00002 0.00002 92 6D-1 -0.00000 -0.00001 -0.00000 0.00001 -0.00004 93 6D+2 -0.00005 -0.00001 -0.00001 0.00006 -0.00007 94 6D-2 0.00009 0.00002 0.00002 0.00001 0.00000 95 7D 0 0.00111 0.00060 -0.00013 0.00087 0.00021 96 7D+1 0.00044 0.00059 0.00008 0.00019 0.00098 97 7D-1 -0.00026 -0.00034 -0.00004 -0.00075 0.00020 98 7D+2 0.00019 -0.00057 0.00019 -0.00078 -0.00011 99 7D-2 -0.00033 0.00099 -0.00033 0.00031 0.00145 100 7 H 1S 0.00007 -0.00007 -0.00001 0.00001 0.00019 101 2S 0.00048 -0.00088 0.00030 -0.00226 -0.00199 102 3S 0.00033 -0.00046 0.00061 0.00279 0.00142 103 4PX -0.00004 0.00002 -0.00002 -0.00018 0.00003 104 4PY -0.00003 -0.00020 0.00002 -0.00137 -0.00120 105 4PZ -0.00018 0.00005 -0.00003 0.00043 0.00056 106 8 H 1S -0.00006 -0.00008 0.00005 -0.00001 0.00013 107 2S -0.00177 -0.00098 -0.00031 -0.00246 -0.00209 108 3S -0.00049 -0.00075 -0.00002 0.00268 0.00094 109 4PX 0.00005 -0.00010 0.00007 -0.00018 0.00003 110 4PY -0.00003 0.00005 -0.00004 -0.00005 0.00017 111 4PZ -0.00035 -0.00021 -0.00005 -0.00148 -0.00139 112 9 H 1S 0.00007 -0.00007 -0.00001 0.00017 -0.00000 113 2S 0.00048 -0.00088 0.00030 -0.00113 -0.00334 114 3S 0.00033 -0.00046 0.00061 0.00206 0.00230 115 4PX 0.00001 0.00018 -0.00003 0.00084 0.00136 116 4PY 0.00006 0.00008 0.00000 0.00063 0.00084 117 4PZ -0.00018 0.00005 -0.00003 0.00042 0.00057 118 10 C 1S -0.00000 0.00075 0.00001 -0.39806 0.39348 119 2S 0.00002 0.00059 0.00000 -0.32742 0.32369 120 2PX 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0.00000 214 7D-1 0.00000 -0.00000 -0.00000 0.00052 -0.00000 215 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 216 7D-2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 211 212 213 214 215 211 6D-2 0.00000 212 7D 0 -0.00000 0.00095 213 7D+1 0.00000 0.00000 0.00131 214 7D-1 0.00000 -0.00000 -0.00000 0.00131 215 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 216 7D-2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 216 216 7D-2 0.00000 Gross orbital populations: 1 1 1 C 1S 1.10347 2 2S 0.88530 3 2PX 0.22736 4 2PY 0.22737 5 2PZ 0.16143 6 3S 0.76010 7 3PX 0.53822 8 3PY 0.53824 9 3PZ 0.39301 10 4S 0.27251 11 4PX 0.22587 12 4PY 0.22603 13 4PZ 0.11520 14 5S -0.15909 15 5PX 0.05859 16 5PY 0.05885 17 5PZ 0.11643 18 6D 0 0.00792 19 6D+1 0.00272 20 6D-1 0.00272 21 6D+2 0.00398 22 6D-2 0.00398 23 7D 0 0.04500 24 7D+1 0.05025 25 7D-1 0.05025 26 7D+2 0.03987 27 7D-2 0.03989 28 2 C 1S 1.10316 29 2S 0.88536 30 2PX 0.22755 31 2PY 0.20752 32 2PZ 0.22515 33 3S 0.74908 34 3PX 0.49871 35 3PY 0.48203 36 3PZ 0.49642 37 4S 0.46342 38 4PX 0.31457 39 4PY 0.24990 40 4PZ 0.32085 41 5S 0.09346 42 5PX 0.01030 43 5PY 0.01868 44 5PZ -0.00977 45 6D 0 0.00378 46 6D+1 0.00117 47 6D-1 0.00137 48 6D+2 0.00255 49 6D-2 0.00314 50 7D 0 0.00855 51 7D+1 0.00156 52 7D-1 0.00665 53 7D+2 0.00826 54 7D-2 0.01410 55 3 H 1S 0.27925 56 2S 0.48948 57 3S 0.06463 58 4PX 0.01158 59 4PY 0.00732 60 4PZ 0.00583 61 4 H 1S 0.27925 62 2S 0.48948 63 3S 0.06463 64 4PX 0.01158 65 4PY 0.00732 66 4PZ 0.00583 67 5 H 1S 0.27877 68 2S 0.48861 69 3S 0.06589 70 4PX 0.00508 71 4PY 0.00452 72 4PZ 0.01540 73 6 C 1S 1.10316 74 2S 0.88536 75 2PX 0.21254 76 2PY 0.22254 77 2PZ 0.22515 78 3S 0.74907 79 3PX 0.48621 80 3PY 0.49453 81 3PZ 0.49640 82 4S 0.46341 83 4PX 0.26610 84 4PY 0.29839 85 4PZ 0.32080 86 5S 0.09323 87 5PX 0.01655 88 5PY 0.01238 89 5PZ -0.00979 90 6D 0 0.00378 91 6D+1 0.00132 92 6D-1 0.00122 93 6D+2 0.00299 94 6D-2 0.00269 95 7D 0 0.00855 96 7D+1 0.00538 97 7D-1 0.00284 98 7D+2 0.01264 99 7D-2 0.00972 100 7 H 1S 0.27926 101 2S 0.48951 102 3S 0.06464 103 4PX 0.00448 104 4PY 0.01441 105 4PZ 0.00583 106 8 H 1S 0.27877 107 2S 0.48864 108 3S 0.06593 109 4PX 0.00466 110 4PY 0.00494 111 4PZ 0.01540 112 9 H 1S 0.27925 113 2S 0.48950 114 3S 0.06463 115 4PX 0.01228 116 4PY 0.00661 117 4PZ 0.00583 118 10 C 1S 1.10316 119 2S 0.88536 120 2PX 0.21254 121 2PY 0.22254 122 2PZ 0.22515 123 3S 0.74907 124 3PX 0.48621 125 3PY 0.49453 126 3PZ 0.49640 127 4S 0.46341 128 4PX 0.26610 129 4PY 0.29839 130 4PZ 0.32080 131 5S 0.09323 132 5PX 0.01655 133 5PY 0.01238 134 5PZ -0.00979 135 6D 0 0.00378 136 6D+1 0.00132 137 6D-1 0.00122 138 6D+2 0.00299 139 6D-2 0.00269 140 7D 0 0.00855 141 7D+1 0.00538 142 7D-1 0.00284 143 7D+2 0.01264 144 7D-2 0.00972 145 11 H 1S 0.27926 146 2S 0.48951 147 3S 0.06464 148 4PX 0.00448 149 4PY 0.01441 150 4PZ 0.00583 151 12 H 1S 0.27925 152 2S 0.48950 153 3S 0.06463 154 4PX 0.01228 155 4PY 0.00661 156 4PZ 0.00583 157 13 H 1S 0.27877 158 2S 0.48864 159 3S 0.06593 160 4PX 0.00466 161 4PY 0.00494 162 4PZ 0.01540 163 14 N 1S 1.09457 164 2S 0.89622 165 2PX 0.26114 166 2PY 0.26114 167 2PZ 0.29002 168 3S 0.88235 169 3PX 0.58264 170 3PY 0.58264 171 3PZ 0.59985 172 4S 0.61758 173 4PX 0.43067 174 4PY 0.43065 175 4PZ 0.12755 176 5S -0.23074 177 5PX 0.00646 178 5PY 0.00644 179 5PZ -0.08339 180 6D 0 0.00259 181 6D+1 0.00163 182 6D-1 0.00163 183 6D+2 0.00001 184 6D-2 0.00001 185 7D 0 0.00718 186 7D+1 0.02422 187 7D-1 0.02422 188 7D+2 0.00057 189 7D-2 0.00057 190 15 C 1S 1.10449 191 2S 0.88333 192 2PX 0.13505 193 2PY 0.13505 194 2PZ 0.29201 195 3S 0.90104 196 3PX 0.30562 197 3PY 0.30562 198 3PZ 0.53526 199 4S 0.91183 200 4PX 0.18989 201 4PY 0.18989 202 4PZ 0.22418 203 5S 0.10261 204 5PX 0.00821 205 5PY 0.00821 206 5PZ -0.00726 207 6D 0 0.01127 208 6D+1 0.00688 209 6D-1 0.00688 210 6D+2 0.00000 211 6D-2 0.00000 212 7D 0 0.00857 213 7D+1 0.02098 214 7D-1 0.02098 215 7D+2 0.00001 216 7D-2 0.00001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.819486 0.085431 0.009886 0.009886 -0.029603 0.085562 2 C 0.085431 5.198685 0.384603 0.384603 0.426364 -0.018186 3 H 0.009886 0.384603 0.530195 -0.026181 -0.025741 0.020508 4 H 0.009886 0.384603 -0.026181 0.530195 -0.025741 -0.022909 5 H -0.029603 0.426364 -0.025741 -0.025741 0.525866 -0.013735 6 C 0.085562 -0.018186 0.020508 -0.022909 -0.013735 5.198173 7 H 0.010111 0.020516 -0.000337 -0.000054 -0.000008 0.384470 8 H -0.029417 -0.013780 -0.000008 0.000037 0.000821 0.426284 9 H 0.009719 -0.022894 -0.000054 0.001726 0.000038 0.384691 10 C 0.085562 -0.018186 -0.022909 0.020508 -0.013735 -0.018118 11 H 0.010111 0.020516 -0.000054 -0.000337 -0.000008 -0.022984 12 H 0.009719 -0.022894 0.001726 -0.000054 0.000038 0.020549 13 H -0.029417 -0.013780 0.000037 -0.000008 0.000821 -0.013768 14 N 0.119343 -0.030683 -0.011533 -0.011533 0.011516 -0.030591 15 C -0.170904 0.007223 -0.002047 -0.002047 0.001387 0.007224 7 8 9 10 11 12 1 C 0.010111 -0.029417 0.009719 0.085562 0.010111 0.009719 2 C 0.020516 -0.013780 -0.022894 -0.018186 0.020516 -0.022894 3 H -0.000337 -0.000008 -0.000054 -0.022909 -0.000054 0.001726 4 H -0.000054 0.000037 0.001726 0.020508 -0.000337 -0.000054 5 H -0.000008 0.000821 0.000038 -0.013735 -0.000008 0.000038 6 C 0.384470 0.426284 0.384691 -0.018118 -0.022984 0.020549 7 H 0.530260 -0.025761 -0.026170 -0.022984 0.001728 -0.000054 8 H -0.025761 0.525932 -0.025731 -0.013768 0.000034 -0.000008 9 H -0.026170 -0.025731 0.530173 0.020549 -0.000054 -0.000337 10 C -0.022984 -0.013768 0.020549 5.198173 0.384470 0.384691 11 H 0.001728 0.000034 -0.000054 0.384470 0.530260 -0.026170 12 H -0.000054 -0.000008 -0.000337 0.384691 -0.026170 0.530173 13 H 0.000034 0.000831 -0.000008 0.426284 -0.025761 -0.025731 14 N -0.011567 0.011505 -0.011501 -0.030591 -0.011567 -0.011501 15 C -0.002046 0.001384 -0.002045 0.007224 -0.002046 -0.002045 13 14 15 1 C -0.029417 0.119343 -0.170904 2 C -0.013780 -0.030683 0.007223 3 H 0.000037 -0.011533 -0.002047 4 H -0.000008 -0.011533 -0.002047 5 H 0.000821 0.011516 0.001387 6 C -0.013768 -0.030591 0.007224 7 H 0.000034 -0.011567 -0.002046 8 H 0.000831 0.011505 0.001384 9 H -0.000008 -0.011501 -0.002045 10 C 0.426284 -0.030591 0.007224 11 H -0.025761 -0.011567 -0.002046 12 H -0.025731 -0.011501 -0.002045 13 H 0.525932 0.011505 0.001384 14 N 0.011505 6.239722 0.585873 15 C 0.001384 0.585873 5.872081 Mulliken charges: 1 1 C 0.004525 2 C -0.387537 3 H 0.141910 4 H 0.141910 5 H 0.141720 6 C -0.387170 7 H 0.141861 8 H 0.141646 9 H 0.141897 10 C -0.387170 11 H 0.141861 12 H 0.141897 13 H 0.141646 14 N 0.181602 15 C -0.300597 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004525 2 C 0.038003 6 C 0.038233 10 C 0.038233 14 N 0.181602 15 C -0.300597 Electronic spatial extent (au): = 583.8050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0017 Z= -5.2476 Tot= 5.2476 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2279 YY= -37.2318 ZZ= -50.2533 XY= 0.0000 XZ= 0.0000 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3431 YY= 4.3392 ZZ= -8.6823 XY= 0.0000 XZ= 0.0000 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.9469 ZZZ= -53.5004 XYY= 0.0000 XXY= 0.9514 XXZ= -3.3932 XZZ= -0.0000 YZZ= 0.0025 YYZ= -3.3907 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -217.4906 YYYY= -217.5145 ZZZZ= -523.5088 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.7185 ZZZX= -0.0000 ZZZY= -0.0015 XXYY= -72.5008 XXZZ= -108.0437 YYZZ= -108.0480 XXYZ= 0.7189 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.306066244736D+02 E-N=-1.042281549729D+03 KE= 2.495967117422D+02 Symmetry A' KE= 2.030432089380D+02 Symmetry A" KE= 4.655350280417D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.351511 22.043361 2 (A1)--O -10.254680 15.962363 3 (A1)--O -10.206679 15.953872 4 O -10.172294 15.953667 5 O -10.172286 15.954279 6 O -10.172243 15.954237 7 (A1)--O -0.966345 2.125562 8 (A1)--O -0.834308 1.610683 9 (E)--O -0.706460 1.339427 10 (E)--O -0.706436 1.339404 11 (A1)--O -0.657586 1.650377 12 (A1)--O -0.510200 1.304385 13 (E)--O -0.468233 1.091180 14 (E)--O -0.468224 1.091284 15 (E)--O -0.415806 1.066954 16 (E)--O -0.415799 1.067116 17 (A1)--O -0.408246 1.262527 18 (A2)--O -0.381931 1.094406 19 (E)--O -0.374796 1.256219 20 (E)--O -0.374790 1.256115 21 (E)--O -0.335143 1.474795 22 (E)--O -0.335140 1.474804 23 (A1)--O -0.322240 1.471341 24 (A1)--V 0.003391 0.360206 25 (E)--V 0.005981 1.138848 26 (E)--V 0.005981 1.138853 27 (A1)--V 0.029530 0.334731 28 (E)--V 0.031341 0.308596 29 (E)--V 0.031344 0.308591 30 (A1)--V 0.057030 0.344735 31 (E)--V 0.061273 0.314042 32 (E)--V 0.061283 0.313981 33 (A1)--V 0.063427 0.324062 34 (E)--V 0.073846 0.443952 35 (E)--V 0.073857 0.444040 36 (A1)--V 0.094113 0.380826 37 (A2)--V 0.107074 0.289239 38 (E)--V 0.108369 0.302127 39 (E)--V 0.108385 0.301890 40 (E)--V 0.110028 0.455761 41 (E)--V 0.110030 0.455964 42 (A1)--V 0.145937 0.404870 43 (E)--V 0.151137 0.550282 44 (E)--V 0.151153 0.550346 45 (A1)--V 0.156457 1.269912 46 (E)--V 0.172333 0.795981 47 (E)--V 0.172334 0.795944 48 (A1)--V 0.175807 1.185314 49 (A1)--V 0.225100 0.921321 50 (E)--V 0.228337 0.844734 51 (E)--V 0.228343 0.844945 52 (A2)--V 0.235726 0.864267 53 (A1)--V 0.242858 1.014847 54 (E)--V 0.246866 1.292651 55 (E)--V 0.246872 1.292591 56 (E)--V 0.265519 0.663014 57 (E)--V 0.265521 0.662886 58 (E)--V 0.288815 0.896655 59 (E)--V 0.288830 0.896680 60 (A1)--V 0.294297 0.744489 61 (A1)--V 0.333254 0.870358 62 (A1)--V 0.353292 1.367976 63 (E)--V 0.394928 0.881400 64 (E)--V 0.394959 0.881421 65 (A1)--V 0.397745 0.972557 66 (A1)--V 0.447235 1.311495 67 (E)--V 0.462034 0.942198 68 (E)--V 0.462039 0.942165 69 (E)--V 0.475026 1.330418 70 (E)--V 0.475030 1.330414 71 (A2)--V 0.507457 0.945559 72 (E)--V 0.556186 1.472832 73 (E)--V 0.556199 1.472595 74 (A1)--V 0.566068 1.545846 75 (E)--V 0.570605 1.406134 76 (E)--V 0.570621 1.406266 77 (A1)--V 0.593925 1.629777 78 (E)--V 0.617813 1.584100 79 (E)--V 0.617826 1.583994 80 (A2)--V 0.619577 1.679643 81 (A1)--V 0.655213 1.729875 82 (E)--V 0.660320 1.503872 83 (E)--V 0.660325 1.503754 84 (E)--V 0.671908 1.462980 85 (E)--V 0.671914 1.463080 86 (A1)--V 0.717257 1.616188 87 (E)--V 0.722975 1.708882 88 (E)--V 0.722980 1.709004 89 (E)--V 0.745233 1.829584 90 (E)--V 0.745244 1.829536 91 (A1)--V 0.811187 2.134561 92 (A1)--V 0.826420 2.941801 93 (E)--V 0.858564 1.751827 94 (E)--V 0.858568 1.751780 95 (A2)--V 0.911234 1.507389 96 (E)--V 0.914907 1.952261 97 (E)--V 0.914910 1.952265 98 (A1)--V 0.943468 2.179509 99 (A1)--V 0.951544 2.066251 100 (E)--V 0.955710 1.581727 101 (E)--V 0.955720 1.581729 102 (E)--V 1.042786 1.658113 103 (E)--V 1.042796 1.658105 104 (A1)--V 1.062009 2.218541 105 (A1)--V 1.115415 2.166725 106 (A1)--V 1.137812 1.827192 107 (E)--V 1.143469 1.812013 108 (E)--V 1.143474 1.812025 109 (A2)--V 1.161894 1.804113 110 (E)--V 1.216722 1.941522 111 (E)--V 1.216735 1.941567 112 (E)--V 1.242487 1.997366 113 (E)--V 1.242498 1.997338 114 (A1)--V 1.312131 2.473881 115 (E)--V 1.325857 2.280906 116 (E)--V 1.325868 2.280832 117 (E)--V 1.352751 2.140191 118 (E)--V 1.352757 2.140228 119 (A1)--V 1.375956 2.841375 120 (A2)--V 1.464494 2.106664 121 (E)--V 1.468212 2.393760 122 (E)--V 1.468231 2.394094 123 (E)--V 1.499072 2.478516 124 (E)--V 1.499079 2.478173 125 (A1)--V 1.515223 3.448042 126 (A1)--V 1.570323 2.723807 127 (E)--V 1.730487 2.541105 128 (E)--V 1.730506 2.541134 129 (E)--V 1.864820 2.776648 130 (E)--V 1.864836 2.776597 131 (A1)--V 1.893042 2.730539 132 (A2)--V 1.899441 2.739987 133 (E)--V 1.922499 2.796858 134 (E)--V 1.922522 2.796849 135 (E)--V 1.987981 2.752480 136 (E)--V 1.988002 2.752503 137 (A1)--V 2.060913 3.083278 138 (E)--V 2.203779 3.921389 139 (E)--V 2.203786 3.921376 140 (A1)--V 2.253964 4.079343 141 (E)--V 2.270022 3.983642 142 (E)--V 2.270042 3.983611 143 (A2)--V 2.285092 3.123641 144 (A2)--V 2.343386 3.921171 145 (E)--V 2.374818 3.267639 146 (E)--V 2.374843 3.267649 147 (A1)--V 2.389427 4.357817 148 (E)--V 2.395513 4.192353 149 (E)--V 2.395539 4.192208 150 (A1)--V 2.401481 4.287701 151 (E)--V 2.432810 3.293180 152 (E)--V 2.432839 3.293067 153 (A1)--V 2.527253 3.494579 154 (E)--V 2.657792 3.942388 155 (E)--V 2.657810 3.942368 156 (A2)--V 2.696253 4.055411 157 (E)--V 2.710892 4.294050 158 (E)--V 2.710904 4.294072 159 (A1)--V 2.785687 4.512590 160 (E)--V 2.816333 5.826684 161 (E)--V 2.816340 5.826830 162 (E)--V 2.874601 5.488485 163 (E)--V 2.874605 5.488473 164 (A1)--V 2.904694 4.433779 165 (E)--V 3.119974 5.651867 166 (E)--V 3.119981 5.651782 167 (E)--V 3.174568 5.735473 168 (E)--V 3.174586 5.735444 169 (A2)--V 3.207110 5.812724 170 (A1)--V 3.217702 6.175664 171 (E)--V 3.271498 5.370446 172 (E)--V 3.271499 5.370633 173 (E)--V 3.279228 5.500604 174 (E)--V 3.279235 5.500759 175 (A1)--V 3.391251 6.391235 176 (E)--V 3.472515 5.371517 177 (E)--V 3.472538 5.371623 178 (A1)--V 3.510560 5.291354 179 (E)--V 3.518284 5.770879 180 (E)--V 3.518287 5.770708 181 (E)--V 3.545437 5.466665 182 (E)--V 3.545454 5.466592 183 (A1)--V 3.574456 6.556356 184 (A2)--V 3.585177 5.442437 185 (A1)--V 3.621677 6.513125 186 (E)--V 3.634551 6.055033 187 (E)--V 3.634553 6.054980 188 (A1)--V 3.721438 6.052791 189 (E)--V 3.783155 5.593191 190 (E)--V 3.783160 5.593219 191 (A1)--V 3.838748 6.936111 192 (E)--V 3.921256 5.738475 193 (E)--V 3.921257 5.738462 194 (E)--V 4.114984 8.035651 195 (E)--V 4.114986 8.035833 196 (A2)--V 4.220217 6.079592 197 (E)--V 4.232461 6.643697 198 (E)--V 4.232484 6.643513 199 (E)--V 4.272178 6.479272 200 (E)--V 4.272204 6.479271 201 (A1)--V 4.300798 6.431339 202 (E)--V 4.505453 7.305635 203 (E)--V 4.505468 7.305629 204 (A1)--V 4.555610 7.016903 205 (E)--V 4.906234 7.334830 206 (E)--V 4.906235 7.334830 207 (A1)--V 5.246001 9.943271 208 (E)--V 5.314685 7.786677 209 (E)--V 5.314685 7.786677 210 (A1)--V 5.734847 8.494846 211 (A1)--V 23.771261 60.258102 212 (A1)--V 23.975212 60.382368 213 (E)--V 24.032456 60.390404 214 (E)--V 24.032487 60.390404 215 (A1)--V 24.290692 60.606635 216 (A1)--V 35.635218 88.999629 Total kinetic energy from orbitals= 2.495967117422D+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: C5H9N tert-butylisocyanide (MeOH) C3v Storage needed: 140952 in NPA, 187524 in NBO (********** available) GSVD: LWork= 19752 too small for GESVD, short by 33030 words or 33030 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99915 -10.12133 2 C 1 S Val( 2S) 0.91294 -0.22152 3 C 1 S Ryd( 3S) 0.00232 0.88292 4 C 1 S Ryd( 4S) 0.00052 1.23305 5 C 1 S Ryd( 5S) 0.00001 23.35630 6 C 1 px Val( 2p) 1.08230 -0.13051 7 C 1 px Ryd( 4p) 0.00254 0.76963 8 C 1 px Ryd( 3p) 0.00094 0.57729 9 C 1 px Ryd( 5p) 0.00015 2.47819 10 C 1 py Val( 2p) 1.08235 -0.13052 11 C 1 py Ryd( 4p) 0.00254 0.76959 12 C 1 py Ryd( 3p) 0.00094 0.57726 13 C 1 py Ryd( 5p) 0.00015 2.47817 14 C 1 pz Val( 2p) 0.81245 -0.08455 15 C 1 pz Ryd( 4p) 0.00149 0.65680 16 C 1 pz Ryd( 3p) 0.00096 0.60805 17 C 1 pz Ryd( 5p) 0.00037 2.14404 18 C 1 dxy Ryd( 3d) 0.00083 2.38967 19 C 1 dxy Ryd( 4d) 0.00016 2.59950 20 C 1 dxz Ryd( 3d) 0.00071 2.39711 21 C 1 dxz Ryd( 4d) 0.00022 2.46490 22 C 1 dyz Ryd( 3d) 0.00071 2.39710 23 C 1 dyz Ryd( 4d) 0.00022 2.46489 24 C 1 dx2y2 Ryd( 3d) 0.00083 2.38967 25 C 1 dx2y2 Ryd( 4d) 0.00016 2.59947 26 C 1 dz2 Ryd( 3d) 0.00172 2.72111 27 C 1 dz2 Ryd( 4d) 0.00015 2.90498 28 C 2 S Cor( 1S) 1.99927 -10.02638 29 C 2 S Val( 2S) 1.08119 -0.25391 30 C 2 S Ryd( 4S) 0.00057 1.02839 31 C 2 S Ryd( 3S) 0.00008 0.64948 32 C 2 S Ryd( 5S) 0.00000 23.29625 33 C 2 px Val( 2p) 1.21928 -0.10060 34 C 2 px Ryd( 4p) 0.00324 0.60605 35 C 2 px Ryd( 3p) 0.00003 0.51474 36 C 2 px Ryd( 5p) 0.00002 3.21168 37 C 2 py Val( 2p) 1.05498 -0.09730 38 C 2 py Ryd( 4p) 0.00165 0.51309 39 C 2 py Ryd( 3p) 0.00026 0.40402 40 C 2 py Ryd( 5p) 0.00005 3.16502 41 C 2 pz Val( 2p) 1.19650 -0.10161 42 C 2 pz Ryd( 4p) 0.00134 0.57665 43 C 2 pz Ryd( 3p) 0.00008 0.54767 44 C 2 pz Ryd( 5p) 0.00001 3.22429 45 C 2 dxy Ryd( 3d) 0.00091 1.61267 46 C 2 dxy Ryd( 4d) 0.00015 3.21672 47 C 2 dxz Ryd( 3d) 0.00092 1.50443 48 C 2 dxz Ryd( 4d) 0.00003 3.02556 49 C 2 dyz Ryd( 3d) 0.00062 1.53987 50 C 2 dyz Ryd( 4d) 0.00010 3.07040 51 C 2 dx2y2 Ryd( 3d) 0.00138 1.62600 52 C 2 dx2y2 Ryd( 4d) 0.00003 3.18945 53 C 2 dz2 Ryd( 3d) 0.00173 1.68060 54 C 2 dz2 Ryd( 4d) 0.00004 3.30877 55 H 3 S Val( 1S) 0.78670 0.03743 56 H 3 S Ryd( 2S) 0.00060 0.65826 57 H 3 S Ryd( 3S) 0.00017 2.17967 58 H 3 px Ryd( 2p) 0.00017 2.54718 59 H 3 py Ryd( 2p) 0.00015 2.34645 60 H 3 pz Ryd( 2p) 0.00012 2.10505 61 H 4 S Val( 1S) 0.78670 0.03743 62 H 4 S Ryd( 2S) 0.00060 0.65826 63 H 4 S Ryd( 3S) 0.00017 2.17967 64 H 4 px Ryd( 2p) 0.00017 2.54718 65 H 4 py Ryd( 2p) 0.00015 2.34645 66 H 4 pz Ryd( 2p) 0.00012 2.10505 67 H 5 S Val( 1S) 0.78415 0.03526 68 H 5 S Ryd( 2S) 0.00054 0.59685 69 H 5 S Ryd( 3S) 0.00018 2.24204 70 H 5 px Ryd( 2p) 0.00010 1.99123 71 H 5 py Ryd( 2p) 0.00013 2.13772 72 H 5 pz Ryd( 2p) 0.00021 2.86099 73 C 6 S Cor( 1S) 1.99927 -10.02643 74 C 6 S Val( 2S) 1.08119 -0.25395 75 C 6 S Ryd( 4S) 0.00056 1.02843 76 C 6 S Ryd( 3S) 0.00008 0.64923 77 C 6 S Ryd( 5S) 0.00000 23.29638 78 C 6 px Val( 2p) 1.09610 -0.09818 79 C 6 px Ryd( 4p) 0.00205 0.53629 80 C 6 px Ryd( 3p) 0.00020 0.43181 81 C 6 px Ryd( 5p) 0.00004 3.17653 82 C 6 py Val( 2p) 1.17818 -0.09981 83 C 6 py Ryd( 4p) 0.00284 0.58278 84 C 6 py Ryd( 3p) 0.00009 0.48715 85 C 6 py Ryd( 5p) 0.00003 3.19987 86 C 6 pz Val( 2p) 1.19647 -0.10166 87 C 6 pz Ryd( 4p) 0.00134 0.57663 88 C 6 pz Ryd( 3p) 0.00008 0.54777 89 C 6 pz Ryd( 5p) 0.00001 3.22415 90 C 6 dxy Ryd( 3d) 0.00126 1.62248 91 C 6 dxy Ryd( 4d) 0.00006 3.19637 92 C 6 dxz Ryd( 3d) 0.00070 1.53081 93 C 6 dxz Ryd( 4d) 0.00008 3.05930 94 C 6 dyz Ryd( 3d) 0.00084 1.51309 95 C 6 dyz Ryd( 4d) 0.00004 3.03688 96 C 6 dx2y2 Ryd( 3d) 0.00103 1.61581 97 C 6 dx2y2 Ryd( 4d) 0.00012 3.21002 98 C 6 dz2 Ryd( 3d) 0.00173 1.68040 99 C 6 dz2 Ryd( 4d) 0.00004 3.30888 100 H 7 S Val( 1S) 0.78675 0.03735 101 H 7 S Ryd( 2S) 0.00060 0.65832 102 H 7 S Ryd( 3S) 0.00017 2.17954 103 H 7 px Ryd( 2p) 0.00011 2.10091 104 H 7 py Ryd( 2p) 0.00021 2.79259 105 H 7 pz Ryd( 2p) 0.00012 2.10499 106 H 8 S Val( 1S) 0.78418 0.03519 107 H 8 S Ryd( 2S) 0.00054 0.59703 108 H 8 S Ryd( 3S) 0.00018 2.24178 109 H 8 px Ryd( 2p) 0.00012 2.10103 110 H 8 py Ryd( 2p) 0.00011 2.02780 111 H 8 pz Ryd( 2p) 0.00021 2.86094 112 H 9 S Val( 1S) 0.78669 0.03740 113 H 9 S Ryd( 2S) 0.00060 0.65834 114 H 9 S Ryd( 3S) 0.00017 2.17951 115 H 9 px Ryd( 2p) 0.00019 2.69224 116 H 9 py Ryd( 2p) 0.00012 2.20130 117 H 9 pz Ryd( 2p) 0.00012 2.10501 118 C 10 S Cor( 1S) 1.99927 -10.02643 119 C 10 S Val( 2S) 1.08119 -0.25395 120 C 10 S Ryd( 4S) 0.00056 1.02843 121 C 10 S Ryd( 3S) 0.00008 0.64923 122 C 10 S Ryd( 5S) 0.00000 23.29638 123 C 10 px Val( 2p) 1.09610 -0.09818 124 C 10 px Ryd( 4p) 0.00205 0.53629 125 C 10 px Ryd( 3p) 0.00020 0.43181 126 C 10 px Ryd( 5p) 0.00004 3.17653 127 C 10 py Val( 2p) 1.17818 -0.09981 128 C 10 py Ryd( 4p) 0.00284 0.58278 129 C 10 py Ryd( 3p) 0.00009 0.48715 130 C 10 py Ryd( 5p) 0.00003 3.19987 131 C 10 pz Val( 2p) 1.19647 -0.10166 132 C 10 pz Ryd( 4p) 0.00134 0.57663 133 C 10 pz Ryd( 3p) 0.00008 0.54777 134 C 10 pz Ryd( 5p) 0.00001 3.22415 135 C 10 dxy Ryd( 3d) 0.00126 1.62248 136 C 10 dxy Ryd( 4d) 0.00006 3.19637 137 C 10 dxz Ryd( 3d) 0.00070 1.53081 138 C 10 dxz Ryd( 4d) 0.00008 3.05930 139 C 10 dyz Ryd( 3d) 0.00084 1.51309 140 C 10 dyz Ryd( 4d) 0.00004 3.03688 141 C 10 dx2y2 Ryd( 3d) 0.00103 1.61581 142 C 10 dx2y2 Ryd( 4d) 0.00012 3.21002 143 C 10 dz2 Ryd( 3d) 0.00173 1.68040 144 C 10 dz2 Ryd( 4d) 0.00004 3.30888 145 H 11 S Val( 1S) 0.78675 0.03735 146 H 11 S Ryd( 2S) 0.00060 0.65832 147 H 11 S Ryd( 3S) 0.00017 2.17954 148 H 11 px Ryd( 2p) 0.00011 2.10091 149 H 11 py Ryd( 2p) 0.00021 2.79259 150 H 11 pz Ryd( 2p) 0.00012 2.10499 151 H 12 S Val( 1S) 0.78669 0.03740 152 H 12 S Ryd( 2S) 0.00060 0.65834 153 H 12 S Ryd( 3S) 0.00017 2.17951 154 H 12 px Ryd( 2p) 0.00019 2.69224 155 H 12 py Ryd( 2p) 0.00012 2.20130 156 H 12 pz Ryd( 2p) 0.00012 2.10501 157 H 13 S Val( 1S) 0.78418 0.03519 158 H 13 S Ryd( 2S) 0.00054 0.59703 159 H 13 S Ryd( 3S) 0.00018 2.24178 160 H 13 px Ryd( 2p) 0.00012 2.10103 161 H 13 py Ryd( 2p) 0.00011 2.02780 162 H 13 pz Ryd( 2p) 0.00021 2.86094 163 N 14 S Cor( 1S) 1.99915 -14.17075 164 N 14 S Val( 2S) 1.24017 -0.50145 165 N 14 S Ryd( 4S) 0.01044 1.29162 166 N 14 S Ryd( 3S) 0.00025 1.22420 167 N 14 S Ryd( 5S) 0.00001 34.36998 168 N 14 px Val( 2p) 1.42488 -0.24203 169 N 14 px Ryd( 3p) 0.00496 0.64290 170 N 14 px Ryd( 4p) 0.00010 1.10696 171 N 14 px Ryd( 5p) 0.00002 3.70308 172 N 14 py Val( 2p) 1.42488 -0.24203 173 N 14 py Ryd( 3p) 0.00496 0.64289 174 N 14 py Ryd( 4p) 0.00010 1.10696 175 N 14 py Ryd( 5p) 0.00002 3.70308 176 N 14 pz Val( 2p) 1.38178 -0.29913 177 N 14 pz Ryd( 4p) 0.01083 1.38781 178 N 14 pz Ryd( 3p) 0.00042 1.30836 179 N 14 pz Ryd( 5p) 0.00006 4.22033 180 N 14 dxy Ryd( 3d) 0.00013 1.33910 181 N 14 dxy Ryd( 4d) 0.00001 4.60656 182 N 14 dxz Ryd( 3d) 0.00186 1.63740 183 N 14 dxz Ryd( 4d) 0.00005 4.94715 184 N 14 dyz Ryd( 3d) 0.00186 1.63740 185 N 14 dyz Ryd( 4d) 0.00005 4.94715 186 N 14 dx2y2 Ryd( 3d) 0.00013 1.33910 187 N 14 dx2y2 Ryd( 4d) 0.00001 4.60656 188 N 14 dz2 Ryd( 3d) 0.00282 2.75008 189 N 14 dz2 Ryd( 4d) 0.00004 5.46494 190 C 15 S Cor( 1S) 1.99952 -10.02004 191 C 15 S Val( 2S) 1.54300 -0.33041 192 C 15 S Ryd( 3S) 0.01197 1.10926 193 C 15 S Ryd( 4S) 0.00006 2.73765 194 C 15 S Ryd( 5S) 0.00000 20.49681 195 C 15 px Val( 2p) 0.57811 -0.05300 196 C 15 px Ryd( 3p) 0.00058 0.71816 197 C 15 px Ryd( 5p) 0.00002 1.60945 198 C 15 px Ryd( 4p) 0.00002 1.28207 199 C 15 py Val( 2p) 0.57811 -0.05300 200 C 15 py Ryd( 3p) 0.00058 0.71816 201 C 15 py Ryd( 5p) 0.00002 1.60945 202 C 15 py Ryd( 4p) 0.00002 1.28207 203 C 15 pz Val( 2p) 1.08256 0.05965 204 C 15 pz Ryd( 3p) 0.00651 0.71271 205 C 15 pz Ryd( 5p) 0.00011 1.92799 206 C 15 pz Ryd( 4p) 0.00001 1.13085 207 C 15 dxy Ryd( 4d) 0.00000 2.56301 208 C 15 dxy Ryd( 3d) 0.00000 1.57450 209 C 15 dxz Ryd( 4d) 0.00137 2.90376 210 C 15 dxz Ryd( 3d) 0.00002 2.25125 211 C 15 dyz Ryd( 4d) 0.00137 2.90376 212 C 15 dyz Ryd( 3d) 0.00002 2.25124 213 C 15 dx2y2 Ryd( 4d) 0.00000 2.56300 214 C 15 dx2y2 Ryd( 3d) 0.00000 1.57449 215 C 15 dz2 Ryd( 4d) 0.00123 3.61904 216 C 15 dz2 Ryd( 3d) 0.00007 2.50396 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 6 Population inversion found on atom C 10 Population inversion found on atom N 14 Population inversion found on atom C 15 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.09218 1.99915 3.89004 0.01864 5.90782 C 2 -0.56445 1.99927 4.55195 0.01323 6.56445 H 3 0.21209 0.00000 0.78670 0.00121 0.78791 H 4 0.21209 0.00000 0.78670 0.00121 0.78791 H 5 0.21469 0.00000 0.78415 0.00117 0.78531 C 6 -0.56444 1.99927 4.55194 0.01323 6.56444 H 7 0.21204 0.00000 0.78675 0.00121 0.78796 H 8 0.21465 0.00000 0.78418 0.00117 0.78535 H 9 0.21210 0.00000 0.78669 0.00121 0.78790 C 10 -0.56444 1.99927 4.55194 0.01323 6.56444 H 11 0.21204 0.00000 0.78675 0.00121 0.78796 H 12 0.21210 0.00000 0.78669 0.00121 0.78790 H 13 0.21465 0.00000 0.78418 0.00117 0.78535 N 14 -0.51001 1.99915 5.47172 0.03914 7.51001 C 15 0.19471 1.99952 3.78178 0.02399 5.80529 ======================================================================= * Total * -0.00000 11.99563 33.87217 0.13220 46.00000 Natural Population -------------------------------------------------------- Core 11.99563 ( 99.9636% of 12) Valence 33.87217 ( 99.6240% of 34) Natural Minimal Basis 45.86780 ( 99.7126% of 46) Natural Rydberg Basis 0.13220 ( 0.2874% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.91)2p( 2.98)4p( 0.01) C 2 [core]2S( 1.08)2p( 3.47)3d( 0.01)4p( 0.01) H 3 1S( 0.79) H 4 1S( 0.79) H 5 1S( 0.78) C 6 [core]2S( 1.08)2p( 3.47)3d( 0.01)4p( 0.01) H 7 1S( 0.79) H 8 1S( 0.78) H 9 1S( 0.79) C 10 [core]2S( 1.08)2p( 3.47)3d( 0.01)4p( 0.01) H 11 1S( 0.79) H 12 1S( 0.79) H 13 1S( 0.78) N 14 [core]2S( 1.24)2p( 4.23)3p( 0.01)4S( 0.01)3d( 0.01)4p( 0.01) C 15 [core]2S( 1.54)2p( 2.24)3S( 0.01)3p( 0.01) 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 45.68910 0.31090 6 16 0 1 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99561 ( 99.963% of 12) Valence Lewis 33.69349 ( 99.098% of 34) ================== ============================ Total Lewis 45.68910 ( 99.324% of 46) ----------------------------------------------------- Valence non-Lewis 0.23791 ( 0.517% of 46) Rydberg non-Lewis 0.07300 ( 0.159% of 46) ================== ============================ Total non-Lewis 0.31090 ( 0.676% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96737) BD ( 1) C 1 - C 2 ( 52.67%) 0.7257* C 1 s( 27.02%)p 2.70( 72.92%)d 0.00( 0.06%) -0.0000 0.5198 -0.0071 -0.0008 0.0001 0.0000 -0.0000 0.0000 -0.0000 0.8162 0.0038 -0.0096 -0.0031 -0.2509 -0.0048 -0.0022 -0.0037 -0.0000 -0.0000 -0.0000 -0.0000 -0.0076 0.0008 -0.0188 -0.0034 -0.0112 -0.0042 ( 47.33%) 0.6880* C 2 s( 29.27%)p 2.41( 70.60%)d 0.00( 0.14%) 0.0006 0.5409 0.0100 -0.0026 0.0009 0.0000 0.0000 0.0000 -0.0000 -0.7969 0.0086 0.0113 -0.0007 0.2660 -0.0050 -0.0018 0.0006 0.0000 0.0000 0.0000 -0.0000 -0.0202 0.0020 -0.0284 0.0016 -0.0116 -0.0001 2. (1.96738) BD ( 1) C 1 - C 6 ( 52.67%) 0.7257* C 1 s( 27.02%)p 2.70( 72.92%)d 0.00( 0.06%) -0.0000 0.5198 -0.0071 -0.0008 0.0001 0.7068 0.0033 -0.0083 -0.0027 -0.4081 -0.0019 0.0048 0.0016 -0.2509 -0.0048 -0.0022 -0.0037 -0.0163 -0.0030 -0.0066 0.0007 0.0038 -0.0004 0.0094 0.0017 -0.0112 -0.0042 ( 47.33%) 0.6880* C 6 s( 29.27%)p 2.41( 70.60%)d 0.00( 0.14%) 0.0006 0.5409 0.0100 -0.0026 0.0009 -0.6901 0.0075 0.0098 -0.0006 0.3984 -0.0043 -0.0056 0.0003 0.2660 -0.0050 -0.0018 0.0006 -0.0246 0.0014 -0.0175 0.0017 0.0101 -0.0010 0.0142 -0.0008 -0.0116 -0.0001 3. (1.96738) BD ( 1) C 1 - C 10 ( 52.67%) 0.7257* C 1 s( 27.02%)p 2.70( 72.92%)d 0.00( 0.06%) -0.0000 0.5198 -0.0071 -0.0008 0.0001 -0.7068 -0.0033 0.0083 0.0027 -0.4081 -0.0019 0.0048 0.0016 -0.2509 -0.0048 -0.0022 -0.0037 0.0163 0.0030 0.0066 -0.0007 0.0038 -0.0004 0.0094 0.0017 -0.0112 -0.0042 ( 47.33%) 0.6880* C 10 s( 29.27%)p 2.41( 70.60%)d 0.00( 0.14%) 0.0006 0.5409 0.0100 -0.0026 0.0009 0.6901 -0.0075 -0.0098 0.0006 0.3984 -0.0043 -0.0056 0.0003 0.2660 -0.0050 -0.0018 0.0006 0.0246 -0.0014 0.0175 -0.0017 0.0101 -0.0010 0.0142 -0.0008 -0.0116 -0.0001 4. (1.98411) BD ( 1) C 1 - N 14 ( 35.73%) 0.5978* C 1 s( 19.07%)p 4.24( 80.80%)d 0.01( 0.13%) -0.0001 0.4350 0.0380 0.0050 -0.0006 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8984 -0.0113 0.0227 0.0144 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0353 0.0044 ( 64.27%) 0.8017* N 14 s( 46.79%)p 1.14( 53.16%)d 0.00( 0.05%) -0.0001 0.6827 0.0433 -0.0021 0.0010 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.7284 -0.0272 -0.0159 0.0020 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0229 -0.0017 5. (1.98787) BD ( 1) C 2 - H 3 ( 60.59%) 0.7784* C 2 s( 23.74%)p 3.21( 76.15%)d 0.00( 0.10%) -0.0001 0.4873 -0.0019 0.0001 -0.0003 -0.7065 -0.0109 -0.0016 0.0002 0.4252 -0.0139 0.0042 0.0002 0.2849 0.0090 -0.0003 -0.0002 -0.0176 -0.0034 -0.0188 0.0007 0.0059 0.0025 0.0145 0.0009 -0.0103 -0.0002 ( 39.41%) 0.6278* H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0004 0.0116 -0.0076 -0.0045 6. (1.98787) BD ( 1) C 2 - H 4 ( 60.59%) 0.7784* C 2 s( 23.74%)p 3.21( 76.15%)d 0.00( 0.10%) -0.0001 0.4873 -0.0019 0.0001 -0.0003 0.7065 0.0109 0.0016 -0.0002 0.4252 -0.0139 0.0042 0.0002 0.2849 0.0090 -0.0003 -0.0002 0.0176 0.0034 0.0188 -0.0007 0.0059 0.0025 0.0145 0.0009 -0.0103 -0.0002 ( 39.41%) 0.6278* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0004 -0.0116 -0.0076 -0.0045 7. (1.98134) BD ( 1) C 2 - H 5 ( 60.56%) 0.7782* C 2 s( 23.21%)p 3.30( 76.68%)d 0.00( 0.11%) 0.0002 -0.4817 0.0034 -0.0016 0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0342 0.0201 -0.0032 -0.0002 0.8748 0.0021 0.0025 -0.0003 -0.0000 -0.0000 -0.0000 0.0000 -0.0065 0.0027 0.0032 -0.0026 -0.0320 -0.0025 ( 39.44%) 0.6280* H 5 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0002 -0.0004 0.0000 0.0010 -0.0144 8. (1.98787) BD ( 1) C 6 - H 7 ( 60.58%) 0.7784* C 6 s( 23.74%)p 3.21( 76.16%)d 0.00( 0.10%) 0.0001 -0.4872 0.0019 -0.0001 0.0003 -0.0149 0.0175 -0.0028 -0.0003 0.8245 0.0024 0.0035 -0.0000 -0.2849 -0.0090 0.0003 0.0002 -0.0038 0.0009 0.0043 -0.0025 0.0193 0.0007 0.0225 0.0034 0.0103 0.0002 ( 39.42%) 0.6278* H 7 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 -0.0004 0.0007 -0.0138 0.0045 9. (1.98134) BD ( 1) C 6 - H 8 ( 60.56%) 0.7782* C 6 s( 23.21%)p 3.30( 76.68%)d 0.00( 0.11%) 0.0002 -0.4817 0.0034 -0.0016 0.0002 -0.0296 0.0175 -0.0028 -0.0002 0.0171 -0.0101 0.0016 0.0001 0.8748 0.0021 0.0025 -0.0003 0.0027 -0.0022 -0.0056 0.0024 0.0032 -0.0014 -0.0016 0.0013 -0.0320 -0.0025 ( 39.44%) 0.6280* H 8 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0002 -0.0004 0.0009 -0.0005 -0.0144 10. (1.98787) BD ( 1) C 6 - H 9 ( 60.59%) 0.7784* C 6 s( 23.74%)p 3.21( 76.15%)d 0.00( 0.10%) -0.0001 0.4873 -0.0019 0.0001 -0.0003 0.7215 -0.0066 0.0044 0.0001 0.3993 0.0164 -0.0007 -0.0003 0.2849 0.0090 -0.0003 -0.0002 0.0213 0.0025 0.0145 0.0019 0.0134 -0.0019 0.0080 0.0025 -0.0103 -0.0002 ( 39.41%) 0.6278* H 9 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0004 -0.0124 -0.0063 -0.0045 11. (1.98787) BD ( 1) C 10 - H 11 ( 60.58%) 0.7784* C 10 s( 23.74%)p 3.21( 76.16%)d 0.00( 0.10%) 0.0001 -0.4872 0.0019 -0.0001 0.0003 0.0149 -0.0175 0.0028 0.0003 0.8245 0.0024 0.0035 -0.0000 -0.2849 -0.0090 0.0003 0.0002 0.0038 -0.0009 -0.0043 0.0025 0.0193 0.0007 0.0225 0.0034 0.0103 0.0002 ( 39.42%) 0.6278* H 11 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 -0.0004 -0.0007 -0.0138 0.0045 12. (1.98787) BD ( 1) C 10 - H 12 ( 60.59%) 0.7784* C 10 s( 23.74%)p 3.21( 76.15%)d 0.00( 0.10%) 0.0001 -0.4873 0.0019 -0.0001 0.0003 0.7215 -0.0066 0.0044 0.0001 -0.3993 -0.0164 0.0007 0.0003 -0.2849 -0.0090 0.0003 0.0002 0.0213 0.0025 0.0145 0.0019 -0.0134 0.0019 -0.0080 -0.0025 0.0103 0.0002 ( 39.41%) 0.6278* H 12 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 -0.0004 -0.0124 0.0063 0.0045 13. (1.98134) BD ( 1) C 10 - H 13 ( 60.56%) 0.7782* C 10 s( 23.21%)p 3.30( 76.68%)d 0.00( 0.11%) 0.0002 -0.4817 0.0034 -0.0016 0.0002 0.0296 -0.0175 0.0028 0.0002 0.0171 -0.0101 0.0016 0.0001 0.8748 0.0021 0.0025 -0.0003 -0.0027 0.0022 0.0056 -0.0024 0.0032 -0.0014 -0.0016 0.0013 -0.0320 -0.0025 ( 39.44%) 0.6280* H 13 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0002 -0.0004 -0.0009 -0.0005 -0.0144 14. (1.99497) BD ( 1) N 14 - C 15 ( 66.68%) 0.8166* N 14 s( 53.18%)p 0.88( 46.66%)d 0.00( 0.16%) -0.0001 0.7280 -0.0419 0.0021 -0.0007 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6822 -0.0338 0.0048 0.0024 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0400 0.0041 ( 33.32%) 0.5772* C 15 s( 33.25%)p 2.00( 66.61%)d 0.00( 0.14%) 0.0000 0.5653 -0.1137 -0.0028 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.8147 0.0491 -0.0017 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0357 0.0097 15. (1.98529) BD ( 2) N 14 - C 15 ( 71.55%) 0.8458* N 14 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9995 0.0039 -0.0072 0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0321 -0.0007 0.0010 -0.0003 0.0000 -0.0000 ( 28.45%) 0.5334* C 15 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0269 -0.0024 0.0009 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0493 0.0036 0.0001 -0.0004 0.0000 0.0000 16. (1.98529) BD ( 3) N 14 - C 15 ( 71.55%) 0.8458* N 14 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0039 -0.0072 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 -0.0003 0.0321 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 28.45%) 0.5334* C 15 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0269 -0.0024 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0004 -0.0493 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99915) CR ( 1) C 1 s(100.00%) 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 18. (1.99926) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0005 -0.0000 -0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 19. (1.99926) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0000 -0.0000 0.0005 -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. (1.99926) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0000 -0.0000 -0.0005 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 21. (1.99915) CR ( 1) N 14 s(100.00%) 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 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 22. (1.99952) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0005 0.0000 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. (1.97045) LP ( 1) C 15 s( 67.45%)p 0.48( 32.53%)d 0.00( 0.02%) -0.0008 0.8209 0.0253 0.0009 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5684 0.0473 0.0020 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0138 0.0010 24. (0.00293) RY*( 1) C 1 s( 0.00%)p 1.00( 85.96%)d 0.16( 14.04%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0102 0.9250 0.0623 0.0041 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.1672 0.0734 -0.3264 -0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.00293) RY*( 2) C 1 s( 0.00%)p 1.00( 85.96%)d 0.16( 14.04%) 0.0000 0.0000 0.0004 -0.0002 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0102 0.9250 0.0624 0.0040 -0.0000 0.0010 -0.0002 0.0003 0.0000 -0.0000 0.0000 -0.0000 -0.3265 -0.0224 -0.1671 0.0734 0.0006 0.0001 26. (0.00197) RY*( 3) C 1 s( 12.13%)p 4.73( 57.35%)d 2.52( 30.52%) 0.0000 0.0093 0.3345 -0.0895 0.0370 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0013 -0.0005 0.0001 -0.0299 0.6735 -0.2279 0.2589 0.0000 -0.0000 0.0000 -0.0000 0.0002 -0.0001 0.0001 -0.0001 0.5510 0.0405 27. (0.00150) RY*( 4) C 1 s( 71.66%)p 0.36( 25.83%)d 0.04( 2.52%) 0.0000 -0.0117 0.8464 0.0072 -0.0037 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0003 0.0000 -0.0423 -0.3330 0.3102 0.2222 0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0001 -0.0002 0.0001 -0.0732 -0.1407 28. (0.00114) RY*( 5) C 1 s( 0.00%)p 1.00( 76.74%)d 0.30( 23.26%) -0.0000 0.0000 0.0005 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0193 0.0981 0.8525 -0.1752 -0.0000 0.0000 -0.0001 0.0003 0.0000 0.0000 0.0000 -0.0000 0.2008 0.1550 0.3969 -0.1033 0.0004 -0.0001 29. (0.00114) RY*( 6) C 1 s( 0.00%)p 1.00( 76.73%)d 0.30( 23.27%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0193 0.0982 0.8524 -0.1753 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.3972 -0.1030 0.2008 0.1549 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 30. (0.00069) RY*( 7) C 1 s( 35.91%)p 1.40( 50.19%)d 0.39( 13.90%) -0.0000 0.0012 -0.0526 0.5934 0.0649 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 0.0004 0.0046 0.5110 0.4903 0.0201 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0008 0.0004 -0.0006 -0.2898 -0.2346 31. (0.00062) RY*( 8) C 1 s( 0.00%)p 1.00( 11.42%)d 7.75( 88.58%) -0.0000 0.0000 -0.0000 0.0016 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0002 0.1376 0.0301 -0.3072 -0.0000 0.0004 0.0002 0.0001 0.0000 0.0000 0.0000 -0.0000 0.6592 -0.4566 -0.2849 0.4020 0.0000 -0.0006 32. (0.00062) RY*( 9) C 1 s( 0.00%)p 1.00( 11.42%)d 7.76( 88.58%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0002 0.1375 0.0300 -0.3072 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.2850 0.4019 0.6592 -0.4566 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 33. (0.00048) RY*(10) C 1 s( 51.46%)p 0.51( 26.15%)d 0.44( 22.39%) 0.0000 -0.0030 -0.1178 0.7064 -0.0417 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0002 0.0004 -0.0191 -0.3933 -0.2142 0.2461 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0003 0.0002 -0.0004 0.4691 -0.0616 34. (0.00013) RY*(11) C 1 s( 0.00%)p 1.00( 36.69%)d 1.73( 63.31%) 0.0000 -0.0000 -0.0001 -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0050 0.1930 -0.3533 -0.4525 -0.0000 -0.0002 0.0004 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.3724 0.6584 0.0018 -0.2469 0.0005 0.0003 35. (0.00013) RY*(12) C 1 s( 0.00%)p 1.00( 36.70%)d 1.73( 63.30%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0050 0.1930 -0.3534 -0.4526 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0020 -0.2469 0.3723 0.6584 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 36. (0.00006) RY*(13) C 1 s( 30.94%)p 1.79( 55.28%)d 0.45( 13.78%) 37. (0.00005) RY*(14) C 1 s( 0.00%)p 1.00( 32.49%)d 2.08( 67.51%) 38. (0.00005) RY*(15) C 1 s( 0.00%)p 1.00( 32.50%)d 2.08( 67.50%) 39. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 51.40%)d 0.95( 48.60%) 40. (0.00000) RY*(17) C 1 s( 0.62%)p99.99( 70.91%)d46.21( 28.47%) 41. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 56.23%)d 0.78( 43.77%) 42. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00( 5.35%)d17.67( 94.65%) 43. (0.00000) RY*(20) C 1 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 44. (0.00000) RY*(21) C 1 s( 95.35%)p 0.04( 4.19%)d 0.00( 0.46%) 45. (0.00001) RY*(22) C 1 s( 1.80%)p 5.77( 10.40%)d48.73( 87.79%) 46. (0.00316) RY*( 1) C 2 s( 0.00%)p 1.00( 96.10%)d 0.04( 3.90%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0194 0.9799 0.0183 -0.0029 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.1251 0.1502 0.0185 -0.0210 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 47. (0.00170) RY*( 2) C 2 s( 6.82%)p12.61( 85.97%)d 1.06( 7.22%) 0.0000 0.0051 0.2403 0.1018 -0.0032 -0.0000 -0.0000 -0.0000 0.0000 0.0061 0.5342 0.0093 0.0666 -0.0202 0.7533 0.0395 -0.0173 -0.0000 -0.0000 -0.0000 0.0000 0.0039 0.1325 -0.0630 -0.0104 -0.2204 -0.0440 48. (0.00062) RY*( 3) C 2 s( 49.84%)p 0.95( 47.20%)d 0.06( 2.96%) 0.0000 0.0098 0.7058 0.0079 -0.0099 0.0000 0.0000 0.0000 -0.0000 0.0262 0.4050 -0.1332 0.1053 -0.0037 -0.5239 0.0546 -0.0317 0.0000 0.0000 0.0000 -0.0000 -0.0762 0.0014 -0.1325 0.0608 0.0308 0.0393 49. (0.00023) RY*( 4) C 2 s( 28.41%)p 1.38( 39.25%)d 1.14( 32.34%) -0.0000 -0.0033 0.3959 -0.3538 -0.0466 -0.0000 0.0000 -0.0000 0.0000 -0.0240 -0.3987 -0.3734 0.1797 0.0032 0.2374 0.0262 0.0647 0.0000 -0.0000 0.0000 -0.0000 0.4448 -0.2789 0.1944 0.0249 -0.0772 0.0582 50. (0.00022) RY*( 5) C 2 s( 0.00%)p 1.00( 7.56%)d12.23( 92.44%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0072 -0.0116 0.0961 0.2572 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7313 -0.4644 -0.3181 0.2698 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 51. (0.00017) RY*( 6) C 2 s( 2.28%)p14.36( 32.79%)d28.44( 64.93%) -0.0000 -0.0042 0.1481 0.0275 -0.0108 -0.0000 -0.0000 -0.0000 0.0000 -0.0064 -0.1837 -0.0810 0.1566 -0.0143 0.0042 -0.4997 -0.1144 -0.0000 -0.0000 -0.0000 0.0000 -0.4500 0.2583 0.3994 -0.2411 -0.3013 0.2677 52. (0.00013) RY*( 7) C 2 s( 21.97%)p 2.85( 62.59%)d 0.70( 15.43%) 0.0000 -0.0152 0.2653 0.3857 -0.0194 0.0000 0.0000 0.0000 -0.0000 0.0047 -0.3877 0.4824 0.4231 0.0094 0.1175 -0.1601 -0.1562 -0.0000 0.0000 -0.0000 0.0000 0.0614 -0.0237 -0.3143 0.1839 0.1313 -0.0135 53. (0.00007) RY*( 8) C 2 s( 0.00%)p 1.00( 30.92%)d 2.23( 69.08%) 54. (0.00008) RY*( 9) C 2 s( 5.90%)p 4.10( 24.19%)d11.84( 69.91%) 55. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 65.43%)d 0.53( 34.57%) 56. (0.00001) RY*(11) C 2 s( 0.15%)p99.99( 48.79%)d99.99( 51.07%) 57. (0.00000) RY*(12) C 2 s( 26.28%)p 2.69( 70.71%)d 0.11( 3.02%) 58. (0.00000) RY*(13) C 2 s( 0.00%)p 1.00( 92.15%)d 0.09( 7.85%) 59. (0.00000) RY*(14) C 2 s( 0.00%)p 1.00( 3.83%)d25.12( 96.17%) 60. (0.00000) RY*(15) C 2 s( 99.80%)p 0.00( 0.12%)d 0.00( 0.07%) 61. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 4.16%)d23.05( 95.84%) 62. (0.00001) RY*(17) C 2 s( 44.08%)p 1.00( 43.87%)d 0.27( 12.05%) 63. (0.00000) RY*(18) C 2 s( 0.05%)p75.22( 4.11%)d99.99( 95.83%) 64. (0.00000) RY*(19) C 2 s( 0.15%)p99.99( 44.77%)d99.99( 55.08%) 65. (0.00000) RY*(20) C 2 s( 0.55%)p 2.36( 1.29%)d99.99( 98.17%) 66. (0.00000) RY*(21) C 2 s( 13.62%)p 6.10( 83.04%)d 0.25( 3.34%) 67. (0.00001) RY*(22) C 2 s( 0.13%)p88.00( 11.60%)d99.99( 88.27%) 68. (0.00062) RY*( 1) H 3 s( 96.22%)p 0.04( 3.78%) -0.0032 0.9809 0.0021 0.1641 -0.0951 -0.0422 69. (0.00020) RY*( 2) H 3 s( 78.40%)p 0.28( 21.60%) -0.0010 -0.0111 0.8854 -0.1313 -0.4048 0.1868 70. (0.00011) RY*( 3) H 3 s( 0.27%)p99.99( 99.73%) 0.0008 -0.0107 0.0513 0.4679 0.3370 0.8153 71. (0.00008) RY*( 4) H 3 s( 21.38%)p 3.68( 78.62%) 72. (0.00002) RY*( 5) H 3 s( 3.74%)p25.73( 96.26%) 73. (0.00062) RY*( 1) H 4 s( 96.22%)p 0.04( 3.78%) -0.0032 0.9809 0.0021 -0.1641 -0.0951 -0.0422 74. (0.00020) RY*( 2) H 4 s( 78.40%)p 0.28( 21.60%) -0.0010 -0.0111 0.8854 0.1313 -0.4048 0.1868 75. (0.00011) RY*( 3) H 4 s( 0.27%)p99.99( 99.73%) 0.0008 -0.0107 0.0513 -0.4679 0.3370 0.8153 76. (0.00008) RY*( 4) H 4 s( 21.38%)p 3.68( 78.62%) 77. (0.00002) RY*( 5) H 4 s( 3.74%)p25.73( 96.26%) 78. (0.00057) RY*( 1) H 5 s( 94.68%)p 0.06( 5.32%) 0.0035 0.9730 -0.0093 -0.0000 0.0313 -0.2285 79. (0.00020) RY*( 2) H 5 s( 80.55%)p 0.24( 19.45%) -0.0017 0.0383 0.8967 0.0000 -0.4359 0.0669 80. (0.00010) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 0.0000 1.0000 -0.0000 0.0000 81. (0.00011) RY*( 4) H 5 s( 19.57%)p 4.11( 80.43%) 0.0015 -0.0373 0.4408 0.0000 0.8952 -0.0539 82. (0.00002) RY*( 5) H 5 s( 5.22%)p18.15( 94.78%) 83. (0.00316) RY*( 1) C 6 s( 0.00%)p 1.00( 96.10%)d 0.04( 3.90%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0097 0.4899 0.0092 -0.0015 -0.0168 0.8487 0.0159 -0.0025 -0.0000 -0.0000 0.0000 -0.0000 0.0626 0.0751 0.0093 -0.0105 0.0160 -0.0182 0.1084 0.1301 0.0000 0.0000 84. (0.00170) RY*( 2) C 6 s( 6.81%)p12.62( 85.97%)d 1.06( 7.22%) 0.0000 0.0051 0.2402 0.1019 -0.0032 0.0053 0.4627 0.0082 0.0577 -0.0031 -0.2671 -0.0047 -0.0333 -0.0202 0.7533 0.0395 -0.0173 -0.0546 -0.0090 0.0034 0.1148 -0.0019 -0.0663 0.0315 0.0052 -0.2205 -0.0440 85. (0.00062) RY*( 3) C 6 s( 49.82%)p 0.95( 47.20%)d 0.06( 2.97%) 0.0000 0.0098 0.7057 0.0080 -0.0099 0.0227 0.3508 -0.1151 0.0913 -0.0131 -0.2025 0.0665 -0.0527 -0.0037 -0.5239 0.0545 -0.0318 -0.1152 0.0528 -0.0663 0.0014 0.0382 -0.0008 0.0664 -0.0304 0.0307 0.0394 86. (0.00023) RY*( 4) C 6 s( 26.33%)p 1.40( 36.88%)d 1.40( 36.78%) -0.0000 -0.0031 0.3813 -0.3405 -0.0448 -0.0210 -0.3337 -0.2978 0.1850 0.0099 0.1890 0.2025 -0.0257 0.0031 0.2282 0.0251 0.0621 0.2614 -0.0424 0.3269 -0.1952 -0.2892 0.1979 0.0797 -0.1218 -0.0747 0.0561 87. (0.00022) RY*( 5) C 6 s( 2.12%)p 4.68( 9.92%)d41.51( 87.96%) -0.0000 -0.0009 0.1083 -0.0964 -0.0127 -0.0022 -0.0889 -0.1345 -0.0809 0.0093 0.0642 -0.0293 -0.2388 0.0009 0.0649 0.0069 0.0176 -0.3056 0.2291 0.2582 -0.1957 0.2045 -0.1868 -0.6358 0.3834 -0.0212 0.0160 88. (0.00017) RY*( 6) C 6 s( 2.27%)p14.44( 32.70%)d28.71( 65.03%) -0.0000 -0.0042 0.1476 0.0269 -0.0107 -0.0055 -0.1585 -0.0702 0.1351 0.0032 0.0915 0.0408 -0.0779 -0.0143 0.0040 -0.4993 -0.1140 0.3467 -0.2092 -0.3901 0.2239 0.2249 -0.1290 -0.1999 0.1206 -0.3012 0.2676 89. (0.00013) RY*( 7) C 6 s( 22.00%)p 2.85( 62.64%)d 0.70( 15.36%) 0.0000 -0.0153 0.2652 0.3861 -0.0194 0.0040 -0.3360 0.4177 0.3664 -0.0023 0.1940 -0.2412 -0.2114 0.0094 0.1176 -0.1609 -0.1565 -0.2715 0.1587 0.0525 -0.0201 -0.0303 0.0116 0.1570 -0.0919 0.1310 -0.0133 90. (0.00007) RY*( 8) C 6 s( 1.50%)p19.53( 29.21%)d46.34( 69.30%) 91. (0.00008) RY*( 9) C 6 s( 4.42%)p 5.85( 25.88%)d15.77( 69.70%) 92. (0.00000) RY*(10) C 6 s( 99.81%)p 0.00( 0.11%)d 0.00( 0.08%) 93. (0.00000) RY*(11) C 6 s( 11.45%)p 7.34( 83.99%)d 0.40( 4.56%) 94. (0.00000) RY*(12) C 6 s( 2.83%)p33.48( 94.88%)d 0.81( 2.29%) 95. (0.00000) RY*(13) C 6 s( 53.48%)p 0.71( 37.83%)d 0.16( 8.69%) 96. (0.00000) RY*(14) C 6 s( 0.29%)p16.00( 4.62%)d99.99( 95.09%) 97. (0.00000) RY*(15) C 6 s( 2.06%)p16.25( 33.41%)d31.38( 64.53%) 98. (0.00000) RY*(16) C 6 s( 1.87%)p 3.01( 5.63%)d49.41( 92.50%) 99. (0.00000) RY*(17) C 6 s( 8.42%)p 7.42( 62.51%)d 3.45( 29.07%) 100. (0.00000) RY*(18) C 6 s( 0.43%)p10.37( 4.43%)d99.99( 95.14%) 101. (0.00000) RY*(19) C 6 s( 2.55%)p32.85( 83.65%)d 5.42( 13.80%) 102. (0.00000) RY*(20) C 6 s( 0.06%)p48.29( 3.11%)d99.99( 96.83%) 103. (0.00001) RY*(21) C 6 s( 1.30%)p37.11( 48.16%)d38.95( 50.54%) 104. (0.00001) RY*(22) C 6 s( 0.22%)p52.35( 11.59%)d99.99( 88.19%) 105. (0.00062) RY*( 1) H 7 s( 96.23%)p 0.04( 3.77%) -0.0032 0.9809 0.0020 -0.0002 0.1896 -0.0422 106. (0.00020) RY*( 2) H 7 s( 78.39%)p 0.28( 21.61%) -0.0010 -0.0110 0.8853 -0.4163 0.0887 0.1869 107. (0.00011) RY*( 3) H 7 s( 0.28%)p99.99( 99.72%) 0.0008 -0.0107 0.0514 0.5261 0.2368 0.8151 108. (0.00008) RY*( 4) H 7 s( 21.39%)p 3.67( 78.61%) 109. (0.00002) RY*( 5) H 7 s( 3.74%)p25.74( 96.26%) 110. (0.00057) RY*( 1) H 8 s( 94.68%)p 0.06( 5.32%) 0.0035 0.9730 -0.0092 0.0271 -0.0157 -0.2286 111. (0.00020) RY*( 2) H 8 s( 80.53%)p 0.24( 19.47%) -0.0017 0.0383 0.8966 -0.3777 0.2182 0.0668 112. (0.00011) RY*( 3) H 8 s( 15.43%)p 5.48( 84.57%) 0.0013 -0.0331 0.3914 0.9184 0.0020 -0.0480 113. (0.00011) RY*( 4) H 8 s( 4.17%)p23.00( 95.83%) 0.0007 -0.0173 0.2034 -0.0864 -0.9748 -0.0248 114. (0.00002) RY*( 5) H 8 s( 5.22%)p18.16( 94.78%) 115. (0.00062) RY*( 1) H 9 s( 96.22%)p 0.04( 3.78%) -0.0032 0.9809 0.0021 -0.1645 -0.0946 -0.0421 116. (0.00020) RY*( 2) H 9 s( 78.40%)p 0.28( 21.60%) -0.0010 -0.0111 0.8854 -0.2848 0.3162 0.1868 117. (0.00011) RY*( 3) H 9 s( 0.27%)p99.99( 99.73%) 0.0008 -0.0107 0.0512 0.0577 -0.5735 0.8155 118. (0.00008) RY*( 4) H 9 s( 21.38%)p 3.68( 78.62%) 119. (0.00002) RY*( 5) H 9 s( 3.74%)p25.73( 96.26%) 120. (0.00316) RY*( 1) C 10 s( 0.00%)p 1.00( 96.10%)d 0.04( 3.90%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0097 -0.4899 -0.0092 0.0015 -0.0168 0.8487 0.0159 -0.0025 -0.0000 -0.0000 0.0000 -0.0000 -0.0626 -0.0751 -0.0093 0.0105 0.0160 -0.0182 0.1084 0.1301 0.0000 0.0000 121. (0.00170) RY*( 2) C 10 s( 6.81%)p12.62( 85.97%)d 1.06( 7.22%) 0.0000 0.0051 0.2402 0.1019 -0.0032 -0.0053 -0.4627 -0.0082 -0.0577 -0.0031 -0.2671 -0.0047 -0.0333 -0.0202 0.7533 0.0395 -0.0173 0.0546 0.0090 -0.0034 -0.1148 -0.0019 -0.0663 0.0315 0.0052 -0.2205 -0.0440 122. (0.00062) RY*( 3) C 10 s( 49.82%)p 0.95( 47.20%)d 0.06( 2.97%) 0.0000 0.0098 0.7057 0.0080 -0.0099 -0.0227 -0.3508 0.1151 -0.0913 -0.0131 -0.2025 0.0665 -0.0527 -0.0037 -0.5239 0.0545 -0.0318 0.1152 -0.0528 0.0663 -0.0014 0.0382 -0.0008 0.0664 -0.0304 0.0307 0.0394 123. (0.00023) RY*( 4) C 10 s( 26.33%)p 1.40( 36.88%)d 1.40( 36.78%) -0.0000 -0.0031 0.3813 -0.3405 -0.0448 0.0210 0.3337 0.2978 -0.1850 0.0099 0.1890 0.2025 -0.0257 0.0031 0.2282 0.0251 0.0621 -0.2614 0.0424 -0.3269 0.1952 -0.2892 0.1979 0.0797 -0.1218 -0.0747 0.0561 124. (0.00022) RY*( 5) C 10 s( 2.12%)p 4.68( 9.92%)d41.51( 87.96%) -0.0000 -0.0009 0.1083 -0.0964 -0.0127 0.0022 0.0889 0.1345 0.0809 0.0093 0.0642 -0.0293 -0.2388 0.0009 0.0649 0.0069 0.0176 0.3056 -0.2291 -0.2582 0.1957 0.2045 -0.1868 -0.6358 0.3834 -0.0212 0.0160 125. (0.00017) RY*( 6) C 10 s( 2.27%)p14.44( 32.70%)d28.71( 65.03%) -0.0000 -0.0042 0.1476 0.0269 -0.0107 0.0055 0.1585 0.0702 -0.1351 0.0032 0.0915 0.0408 -0.0779 -0.0143 0.0040 -0.4993 -0.1140 -0.3467 0.2092 0.3901 -0.2239 0.2249 -0.1290 -0.1999 0.1206 -0.3012 0.2676 126. (0.00013) RY*( 7) C 10 s( 22.00%)p 2.85( 62.64%)d 0.70( 15.36%) 0.0000 -0.0153 0.2652 0.3861 -0.0194 -0.0040 0.3360 -0.4177 -0.3664 -0.0023 0.1940 -0.2412 -0.2114 0.0094 0.1176 -0.1609 -0.1565 0.2715 -0.1587 -0.0525 0.0201 -0.0303 0.0116 0.1570 -0.0919 0.1310 -0.0133 127. (0.00007) RY*( 8) C 10 s( 1.50%)p19.53( 29.21%)d46.34( 69.30%) 128. (0.00008) RY*( 9) C 10 s( 4.42%)p 5.85( 25.88%)d15.77( 69.70%) 129. (0.00000) RY*(10) C 10 s( 99.81%)p 0.00( 0.11%)d 0.00( 0.08%) 130. (0.00000) RY*(11) C 10 s( 11.45%)p 7.34( 83.99%)d 0.40( 4.56%) 131. (0.00000) RY*(12) C 10 s( 2.83%)p33.48( 94.88%)d 0.81( 2.29%) 132. (0.00000) RY*(13) C 10 s( 53.48%)p 0.71( 37.83%)d 0.16( 8.69%) 133. (0.00000) RY*(14) C 10 s( 0.29%)p16.00( 4.62%)d99.99( 95.09%) 134. (0.00000) RY*(15) C 10 s( 2.06%)p16.25( 33.41%)d31.38( 64.53%) 135. (0.00000) RY*(16) C 10 s( 1.87%)p 3.01( 5.63%)d49.41( 92.50%) 136. (0.00000) RY*(17) C 10 s( 8.42%)p 7.42( 62.51%)d 3.45( 29.07%) 137. (0.00000) RY*(18) C 10 s( 0.43%)p10.37( 4.43%)d99.99( 95.14%) 138. (0.00000) RY*(19) C 10 s( 2.55%)p32.85( 83.65%)d 5.42( 13.80%) 139. (0.00000) RY*(20) C 10 s( 0.06%)p48.29( 3.11%)d99.99( 96.83%) 140. (0.00001) RY*(21) C 10 s( 1.30%)p37.11( 48.16%)d38.95( 50.54%) 141. (0.00001) RY*(22) C 10 s( 0.22%)p52.35( 11.59%)d99.99( 88.19%) 142. (0.00062) RY*( 1) H 11 s( 96.23%)p 0.04( 3.77%) -0.0032 0.9809 0.0020 0.0002 0.1896 -0.0422 143. (0.00020) RY*( 2) H 11 s( 78.39%)p 0.28( 21.61%) -0.0010 -0.0110 0.8853 0.4163 0.0887 0.1869 144. (0.00011) RY*( 3) H 11 s( 0.28%)p99.99( 99.72%) 0.0008 -0.0107 0.0514 -0.5261 0.2368 0.8151 145. (0.00008) RY*( 4) H 11 s( 21.39%)p 3.67( 78.61%) 146. (0.00002) RY*( 5) H 11 s( 3.74%)p25.74( 96.26%) 147. (0.00062) RY*( 1) H 12 s( 96.22%)p 0.04( 3.78%) -0.0032 0.9809 0.0021 0.1645 -0.0946 -0.0421 148. (0.00020) RY*( 2) H 12 s( 78.40%)p 0.28( 21.60%) -0.0010 -0.0111 0.8854 0.2848 0.3162 0.1868 149. (0.00011) RY*( 3) H 12 s( 0.27%)p99.99( 99.73%) 0.0008 -0.0107 0.0512 -0.0577 -0.5735 0.8155 150. (0.00008) RY*( 4) H 12 s( 21.38%)p 3.68( 78.62%) 151. (0.00002) RY*( 5) H 12 s( 3.74%)p25.73( 96.26%) 152. (0.00057) RY*( 1) H 13 s( 94.68%)p 0.06( 5.32%) 0.0035 0.9730 -0.0092 -0.0271 -0.0157 -0.2286 153. (0.00020) RY*( 2) H 13 s( 80.53%)p 0.24( 19.47%) -0.0017 0.0383 0.8966 0.3777 0.2182 0.0668 154. (0.00011) RY*( 3) H 13 s( 15.43%)p 5.48( 84.57%) 0.0013 -0.0331 0.3914 -0.9184 0.0020 -0.0480 155. (0.00011) RY*( 4) H 13 s( 4.17%)p23.00( 95.83%) 0.0007 -0.0173 0.2034 0.0864 -0.9748 -0.0248 156. (0.00002) RY*( 5) H 13 s( 5.22%)p18.16( 94.78%) 157. (0.01060) RY*( 1) N 14 s( 33.49%)p 1.98( 66.30%)d 0.01( 0.21%) 0.0000 0.0371 0.5709 0.0868 -0.0013 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0381 0.8100 -0.0476 -0.0562 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0344 -0.0297 158. (0.00538) RY*( 2) N 14 s( 0.00%)p 1.00( 92.74%)d 0.08( 7.26%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0120 0.9613 -0.0026 0.0560 -0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.2526 0.0469 0.0777 -0.0236 -0.0000 0.0000 159. (0.00538) RY*( 3) N 14 s( 0.00%)p 1.00( 92.74%)d 0.08( 7.26%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0120 0.9613 -0.0026 0.0560 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0777 -0.0236 0.2526 0.0469 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 160. (0.00335) RY*( 4) N 14 s( 65.18%)p 0.50( 32.27%)d 0.04( 2.56%) -0.0000 -0.0164 0.7985 -0.1132 -0.0320 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0001 0.0000 0.0485 -0.5634 -0.0101 -0.0528 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.1599 -0.0019 161. (0.00020) RY*( 5) N 14 s( 52.54%)p 0.20( 10.28%)d 0.71( 37.18%) -0.0000 -0.0356 0.1154 0.7139 -0.0338 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0002 0.0001 0.0023 -0.1470 -0.2825 0.0366 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.6063 -0.0645 162. (0.00021) RY*( 6) N 14 s( 0.00%)p 1.00( 12.73%)d 6.86( 87.27%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0233 -0.2135 0.2727 0.0825 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.2322 -0.0744 0.7961 -0.4236 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 163. (0.00021) RY*( 7) N 14 s( 0.00%)p 1.00( 12.73%)d 6.85( 87.27%) -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0233 -0.2135 0.2728 0.0825 -0.0000 -0.0000 0.0002 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 0.7962 -0.4236 0.2321 -0.0744 0.0000 -0.0000 164. (0.00012) RY*( 8) N 14 s( 0.00%)p 1.00( 5.08%)d18.68( 94.92%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0123 0.0263 0.2193 -0.0433 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8578 -0.2749 -0.3675 -0.0533 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 165. (0.00012) RY*( 9) N 14 s( 0.00%)p 1.00( 5.06%)d18.77( 94.94%) -0.0000 0.0000 -0.0000 0.0002 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0123 -0.0263 -0.2188 0.0431 -0.0000 -0.0000 0.0004 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 0.3674 0.0535 -0.8579 0.2749 0.0000 -0.0000 166. (0.00004) RY*(10) N 14 s( 39.90%)p 0.04( 1.54%)d 1.47( 58.56%) 167. (0.00000) RY*(11) N 14 s( 5.94%)p15.44( 91.65%)d 0.41( 2.42%) 168. (0.00000) RY*(12) N 14 s( 1.73%)p56.73( 97.92%)d 0.20( 0.35%) 169. (0.00000) RY*(13) N 14 s( 0.00%)p 1.00( 98.85%)d 0.01( 1.15%) 170. (0.00000) RY*(14) N 14 s( 0.00%)p 1.00( 1.03%)d95.93( 98.97%) 171. (0.00000) RY*(15) N 14 s( 99.87%)p 0.00( 0.07%)d 0.00( 0.06%) 172. (0.00000) RY*(16) N 14 s( 0.00%)p 1.00( 4.36%)d21.92( 95.64%) 173. (0.00000) RY*(17) N 14 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 174. (0.00000) RY*(18) N 14 s( 0.00%)p 1.00( 2.71%)d35.95( 97.29%) 175. (0.00000) RY*(19) N 14 s( 0.00%)p 1.00( 98.98%)d 0.01( 1.02%) 176. (0.00000) RY*(20) N 14 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 177. (0.00000) RY*(21) N 14 s( 0.00%)p 1.00( 85.31%)d 0.17( 14.69%) 178. (0.00000) RY*(22) N 14 s( 1.39%)p 0.11( 0.15%)d70.59( 98.45%) 179. (0.00345) RY*( 1) C 15 s( 83.52%)p 0.19( 16.06%)d 0.01( 0.42%) 0.0000 0.0641 0.9062 -0.0987 -0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1052 -0.3471 0.1703 0.0091 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0362 -0.0541 180. (0.00031) RY*( 2) C 15 s( 0.00%)p 1.00( 85.23%)d 0.17( 14.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0427 0.9140 0.0044 -0.1228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0215 0.0265 0.3542 -0.1452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 181. (0.00031) RY*( 3) C 15 s( 0.00%)p 1.00( 85.23%)d 0.17( 14.77%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0427 0.9140 0.0043 -0.1229 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.3542 -0.1452 -0.0215 0.0265 0.0001 -0.0001 182. (0.00024) RY*( 4) C 15 s( 13.77%)p 6.06( 83.50%)d 0.20( 2.72%) -0.0000 -0.0465 0.3647 -0.0438 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0207 0.9111 -0.0672 -0.0078 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.1646 0.0114 183. (0.00003) RY*( 5) C 15 s( 80.35%)p 0.22( 17.39%)d 0.03( 2.26%) 184. (0.00001) RY*( 6) C 15 s( 0.00%)p 1.00( 98.30%)d 0.02( 1.70%) 185. (0.00002) RY*( 7) C 15 s( 0.00%)p 1.00( 92.04%)d 0.09( 7.96%) 186. (0.00001) RY*( 8) C 15 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 187. (0.00002) RY*( 9) C 15 s( 0.00%)p 1.00( 91.26%)d 0.10( 8.74%) 188. (0.00000) RY*(10) C 15 s( 99.92%)p 0.00( 0.08%)d 0.00( 0.00%) 189. (0.00000) RY*(11) C 15 s( 1.83%)p53.50( 98.16%)d 0.00( 0.01%) 190. (0.00001) RY*(12) C 15 s( 17.73%)p 4.64( 82.27%)d 0.00( 0.00%) 191. (0.00000) RY*(13) C 15 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 192. (0.00000) RY*(14) C 15 s( 0.00%)p 1.00( 3.39%)d28.48( 96.61%) 193. (0.00000) RY*(15) C 15 s( 0.00%)p 1.00( 19.25%)d 4.20( 80.75%) 194. (0.00000) RY*(16) C 15 s( 0.00%)p 1.00( 2.67%)d36.47( 97.33%) 195. (0.00000) RY*(17) C 15 s( 0.00%)p 1.00( 19.60%)d 4.10( 80.40%) 196. (0.00000) RY*(18) C 15 s( 0.00%)p 1.00( 2.62%)d37.18( 97.38%) 197. (0.00000) RY*(19) C 15 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 198. (0.00000) RY*(20) C 15 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 199. (0.00001) RY*(21) C 15 s( 1.94%)p 1.70( 3.30%)d48.90( 94.76%) 200. (0.00000) RY*(22) C 15 s( 0.23%)p 0.43( 0.10%)d99.99( 99.67%) 201. (0.02383) BD*( 1) C 1 - C 2 ( 47.33%) 0.6880* C 1 s( 27.02%)p 2.70( 72.92%)d 0.00( 0.06%) 0.0000 -0.5198 0.0071 0.0008 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.8162 -0.0038 0.0096 0.0031 0.2509 0.0048 0.0022 0.0037 0.0000 0.0000 0.0000 0.0000 0.0076 -0.0008 0.0188 0.0034 0.0112 0.0042 ( 52.67%) -0.7257* C 2 s( 29.27%)p 2.41( 70.60%)d 0.00( 0.14%) -0.0006 -0.5409 -0.0100 0.0026 -0.0009 -0.0000 -0.0000 -0.0000 0.0000 0.7969 -0.0086 -0.0113 0.0007 -0.2660 0.0050 0.0018 -0.0006 -0.0000 -0.0000 -0.0000 0.0000 0.0202 -0.0020 0.0284 -0.0016 0.0116 0.0001 202. (0.02383) BD*( 1) C 1 - C 6 ( 47.33%) 0.6880* C 1 s( 27.02%)p 2.70( 72.92%)d 0.00( 0.06%) 0.0000 -0.5198 0.0071 0.0008 -0.0001 -0.7068 -0.0033 0.0083 0.0027 0.4081 0.0019 -0.0048 -0.0016 0.2509 0.0048 0.0022 0.0037 0.0163 0.0030 0.0066 -0.0007 -0.0038 0.0004 -0.0094 -0.0017 0.0112 0.0042 ( 52.67%) -0.7257* C 6 s( 29.27%)p 2.41( 70.60%)d 0.00( 0.14%) -0.0006 -0.5409 -0.0100 0.0026 -0.0009 0.6901 -0.0075 -0.0098 0.0006 -0.3984 0.0043 0.0056 -0.0003 -0.2660 0.0050 0.0018 -0.0006 0.0246 -0.0014 0.0175 -0.0017 -0.0101 0.0010 -0.0142 0.0008 0.0116 0.0001 203. (0.02383) BD*( 1) C 1 - C 10 ( 47.33%) 0.6880* C 1 s( 27.02%)p 2.70( 72.92%)d 0.00( 0.06%) 0.0000 -0.5198 0.0071 0.0008 -0.0001 0.7068 0.0033 -0.0083 -0.0027 0.4081 0.0019 -0.0048 -0.0016 0.2509 0.0048 0.0022 0.0037 -0.0163 -0.0030 -0.0066 0.0007 -0.0038 0.0004 -0.0094 -0.0017 0.0112 0.0042 ( 52.67%) -0.7257* C 10 s( 29.27%)p 2.41( 70.60%)d 0.00( 0.14%) -0.0006 -0.5409 -0.0100 0.0026 -0.0009 -0.6901 0.0075 0.0098 -0.0006 -0.3984 0.0043 0.0056 -0.0003 -0.2660 0.0050 0.0018 -0.0006 -0.0246 0.0014 -0.0175 0.0017 -0.0101 0.0010 -0.0142 0.0008 0.0116 0.0001 204. (0.06681) BD*( 1) C 1 - N 14 ( 64.27%) 0.8017* C 1 s( 19.07%)p 4.24( 80.80%)d 0.01( 0.13%) -0.0001 0.4350 0.0380 0.0050 -0.0006 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8984 -0.0113 0.0227 0.0144 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0353 0.0044 ( 35.73%) -0.5978* N 14 s( 46.79%)p 1.14( 53.16%)d 0.00( 0.05%) -0.0001 0.6827 0.0433 -0.0021 0.0010 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.7284 -0.0272 -0.0159 0.0020 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0229 -0.0017 205. (0.00558) BD*( 1) C 2 - H 3 ( 39.41%) 0.6278* C 2 s( 23.74%)p 3.21( 76.15%)d 0.00( 0.10%) 0.0001 -0.4873 0.0019 -0.0001 0.0003 0.7065 0.0109 0.0016 -0.0002 -0.4252 0.0139 -0.0042 -0.0002 -0.2849 -0.0090 0.0003 0.0002 0.0176 0.0034 0.0188 -0.0007 -0.0059 -0.0025 -0.0145 -0.0009 0.0103 0.0002 ( 60.59%) -0.7784* H 3 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 -0.0004 -0.0116 0.0076 0.0045 206. (0.00558) BD*( 1) C 2 - H 4 ( 39.41%) 0.6278* C 2 s( 23.74%)p 3.21( 76.15%)d 0.00( 0.10%) 0.0001 -0.4873 0.0019 -0.0001 0.0003 -0.7065 -0.0109 -0.0016 0.0002 -0.4252 0.0139 -0.0042 -0.0002 -0.2849 -0.0090 0.0003 0.0002 -0.0176 -0.0034 -0.0188 0.0007 -0.0059 -0.0025 -0.0145 -0.0009 0.0103 0.0002 ( 60.59%) -0.7784* H 4 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 -0.0004 0.0116 0.0076 0.0045 207. (0.00485) BD*( 1) C 2 - H 5 ( 39.44%) 0.6280* C 2 s( 23.21%)p 3.30( 76.68%)d 0.00( 0.11%) -0.0002 0.4817 -0.0034 0.0016 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0342 -0.0201 0.0032 0.0002 -0.8748 -0.0021 -0.0025 0.0003 0.0000 0.0000 0.0000 -0.0000 0.0065 -0.0027 -0.0032 0.0026 0.0320 0.0025 ( 60.56%) -0.7782* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0002 0.0004 -0.0000 -0.0010 0.0144 208. (0.00558) BD*( 1) C 6 - H 7 ( 39.42%) 0.6278* C 6 s( 23.74%)p 3.21( 76.16%)d 0.00( 0.10%) -0.0001 0.4872 -0.0019 0.0001 -0.0003 0.0149 -0.0175 0.0028 0.0003 -0.8245 -0.0024 -0.0035 0.0000 0.2849 0.0090 -0.0003 -0.0002 0.0038 -0.0009 -0.0043 0.0025 -0.0193 -0.0007 -0.0225 -0.0034 -0.0103 -0.0002 ( 60.58%) -0.7784* H 7 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0004 -0.0007 0.0138 -0.0045 209. (0.00485) BD*( 1) C 6 - H 8 ( 39.44%) 0.6280* C 6 s( 23.21%)p 3.30( 76.68%)d 0.00( 0.11%) -0.0002 0.4817 -0.0034 0.0016 -0.0002 0.0296 -0.0175 0.0028 0.0002 -0.0171 0.0101 -0.0016 -0.0001 -0.8748 -0.0021 -0.0025 0.0003 -0.0027 0.0022 0.0056 -0.0024 -0.0032 0.0014 0.0016 -0.0013 0.0320 0.0025 ( 60.56%) -0.7782* H 8 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0002 0.0004 -0.0009 0.0005 0.0144 210. (0.00558) BD*( 1) C 6 - H 9 ( 39.41%) 0.6278* C 6 s( 23.74%)p 3.21( 76.15%)d 0.00( 0.10%) 0.0001 -0.4873 0.0019 -0.0001 0.0003 -0.7215 0.0066 -0.0044 -0.0001 -0.3993 -0.0164 0.0007 0.0003 -0.2849 -0.0090 0.0003 0.0002 -0.0213 -0.0025 -0.0145 -0.0019 -0.0134 0.0019 -0.0080 -0.0025 0.0103 0.0002 ( 60.59%) -0.7784* H 9 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 -0.0004 0.0124 0.0063 0.0045 211. (0.00558) BD*( 1) C 10 - H 11 ( 39.42%) 0.6278* C 10 s( 23.74%)p 3.21( 76.16%)d 0.00( 0.10%) -0.0001 0.4872 -0.0019 0.0001 -0.0003 -0.0149 0.0175 -0.0028 -0.0003 -0.8245 -0.0024 -0.0035 0.0000 0.2849 0.0090 -0.0003 -0.0002 -0.0038 0.0009 0.0043 -0.0025 -0.0193 -0.0007 -0.0225 -0.0034 -0.0103 -0.0002 ( 60.58%) -0.7784* H 11 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0004 0.0007 0.0138 -0.0045 212. (0.00558) BD*( 1) C 10 - H 12 ( 39.41%) 0.6278* C 10 s( 23.74%)p 3.21( 76.15%)d 0.00( 0.10%) -0.0001 0.4873 -0.0019 0.0001 -0.0003 -0.7215 0.0066 -0.0044 -0.0001 0.3993 0.0164 -0.0007 -0.0003 0.2849 0.0090 -0.0003 -0.0002 -0.0213 -0.0025 -0.0145 -0.0019 0.0134 -0.0019 0.0080 0.0025 -0.0103 -0.0002 ( 60.59%) -0.7784* H 12 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0004 0.0124 -0.0063 -0.0045 213. (0.00485) BD*( 1) C 10 - H 13 ( 39.44%) 0.6280* C 10 s( 23.21%)p 3.30( 76.68%)d 0.00( 0.11%) -0.0002 0.4817 -0.0034 0.0016 -0.0002 -0.0296 0.0175 -0.0028 -0.0002 -0.0171 0.0101 -0.0016 -0.0001 -0.8748 -0.0021 -0.0025 0.0003 0.0027 -0.0022 -0.0056 0.0024 -0.0032 0.0014 0.0016 -0.0013 0.0320 0.0025 ( 60.56%) -0.7782* H 13 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0002 0.0004 0.0009 0.0005 0.0144 214. (0.01001) BD*( 1) N 14 - C 15 ( 33.32%) 0.5772* N 14 s( 53.18%)p 0.88( 46.66%)d 0.00( 0.16%) 0.0001 -0.7280 0.0419 -0.0021 0.0007 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.6822 0.0338 -0.0048 -0.0024 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0400 -0.0041 ( 66.68%) -0.8166* C 15 s( 33.25%)p 2.00( 66.61%)d 0.00( 0.14%) -0.0000 -0.5653 0.1137 0.0028 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8147 -0.0491 0.0017 -0.0020 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0357 -0.0097 215. (0.02079) BD*( 2) N 14 - C 15 ( 28.45%) 0.5334* N 14 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.9995 -0.0039 0.0072 -0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0321 0.0007 -0.0010 0.0003 -0.0000 0.0000 ( 71.55%) -0.8458* C 15 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9984 0.0269 0.0024 -0.0009 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0493 -0.0036 -0.0001 0.0004 -0.0000 -0.0000 216. (0.02079) BD*( 3) N 14 - C 15 ( 28.45%) 0.5334* N 14 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 -0.0039 0.0072 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0010 0.0003 -0.0321 0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 71.55%) -0.8458* C 15 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9984 0.0269 0.0024 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0004 0.0493 -0.0036 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 15. BD ( 2) N 14 - C 15 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 16. BD ( 3) N 14 - C 15 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 23. LP ( 1) C 15 -- -- 0.0 0.0 -- -- -- -- 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 / 83. RY*( 1) C 6 1.03 1.35 0.034 1. BD ( 1) C 1 - C 2 /120. RY*( 1) C 10 1.03 1.35 0.034 1. BD ( 1) C 1 - C 2 /158. RY*( 2) N 14 2.00 1.33 0.046 1. BD ( 1) C 1 - C 2 /202. BD*( 1) C 1 - C 6 0.93 0.97 0.027 1. BD ( 1) C 1 - C 2 /203. BD*( 1) C 1 - C 10 0.93 0.97 0.027 1. BD ( 1) C 1 - C 2 /208. BD*( 1) C 6 - H 7 1.59 1.02 0.036 1. BD ( 1) C 1 - C 2 /211. BD*( 1) C 10 - H 11 1.59 1.02 0.036 1. BD ( 1) C 1 - C 2 /214. BD*( 1) N 14 - C 15 3.11 1.48 0.061 1. BD ( 1) C 1 - C 2 /215. BD*( 2) N 14 - C 15 2.86 0.71 0.040 2. BD ( 1) C 1 - C 6 / 46. RY*( 1) C 2 1.03 1.35 0.034 2. BD ( 1) C 1 - C 6 /120. RY*( 1) C 10 1.03 1.35 0.034 2. BD ( 1) C 1 - C 6 /158. RY*( 2) N 14 0.50 1.33 0.023 2. BD ( 1) C 1 - C 6 /159. RY*( 3) N 14 1.50 1.33 0.040 2. BD ( 1) C 1 - C 6 /201. BD*( 1) C 1 - C 2 0.93 0.97 0.027 2. BD ( 1) C 1 - C 6 /203. BD*( 1) C 1 - C 10 0.93 0.97 0.027 2. BD ( 1) C 1 - C 6 /205. BD*( 1) C 2 - H 3 1.59 1.02 0.036 2. BD ( 1) C 1 - C 6 /212. BD*( 1) C 10 - H 12 1.59 1.02 0.036 2. BD ( 1) C 1 - C 6 /214. BD*( 1) N 14 - C 15 3.11 1.48 0.061 2. BD ( 1) C 1 - C 6 /215. BD*( 2) N 14 - C 15 0.72 0.71 0.020 2. BD ( 1) C 1 - C 6 /216. BD*( 3) N 14 - C 15 2.15 0.71 0.035 3. BD ( 1) C 1 - C 10 / 46. RY*( 1) C 2 1.03 1.35 0.034 3. BD ( 1) C 1 - C 10 / 83. RY*( 1) C 6 1.03 1.35 0.034 3. BD ( 1) C 1 - C 10 /158. RY*( 2) N 14 0.50 1.33 0.023 3. BD ( 1) C 1 - C 10 /159. RY*( 3) N 14 1.50 1.33 0.040 3. BD ( 1) C 1 - C 10 /201. BD*( 1) C 1 - C 2 0.93 0.97 0.027 3. BD ( 1) C 1 - C 10 /202. BD*( 1) C 1 - C 6 0.93 0.97 0.027 3. BD ( 1) C 1 - C 10 /206. BD*( 1) C 2 - H 4 1.59 1.02 0.036 3. BD ( 1) C 1 - C 10 /210. BD*( 1) C 6 - H 9 1.59 1.02 0.036 3. BD ( 1) C 1 - C 10 /214. BD*( 1) N 14 - C 15 3.11 1.48 0.061 3. BD ( 1) C 1 - C 10 /215. BD*( 2) N 14 - C 15 0.72 0.71 0.020 3. BD ( 1) C 1 - C 10 /216. BD*( 3) N 14 - C 15 2.15 0.71 0.035 4. BD ( 1) C 1 - N 14 /157. RY*( 1) N 14 0.56 2.00 0.030 4. BD ( 1) C 1 - N 14 /179. RY*( 1) C 15 3.84 2.26 0.083 4. BD ( 1) C 1 - N 14 /207. BD*( 1) C 2 - H 5 1.22 1.21 0.034 4. BD ( 1) C 1 - N 14 /209. BD*( 1) C 6 - H 8 1.22 1.21 0.034 4. BD ( 1) C 1 - N 14 /213. BD*( 1) C 10 - H 13 1.22 1.21 0.034 4. BD ( 1) C 1 - N 14 /214. BD*( 1) N 14 - C 15 4.04 1.67 0.073 5. BD ( 1) C 2 - H 3 /202. BD*( 1) C 1 - C 6 3.41 0.86 0.048 6. BD ( 1) C 2 - H 4 /203. BD*( 1) C 1 - C 10 3.41 0.86 0.048 7. BD ( 1) C 2 - H 5 / 25. RY*( 2) C 1 0.71 1.54 0.030 7. BD ( 1) C 2 - H 5 /204. BD*( 1) C 1 - N 14 4.99 0.83 0.058 8. BD ( 1) C 6 - H 7 / 24. RY*( 1) C 1 0.55 1.54 0.026 8. BD ( 1) C 6 - H 7 /201. BD*( 1) C 1 - C 2 3.41 0.86 0.048 9. BD ( 1) C 6 - H 8 / 24. RY*( 1) C 1 0.53 1.54 0.026 9. BD ( 1) C 6 - H 8 /204. BD*( 1) C 1 - N 14 4.99 0.83 0.058 10. BD ( 1) C 6 - H 9 /203. BD*( 1) C 1 - C 10 3.41 0.86 0.048 11. BD ( 1) C 10 - H 11 / 24. RY*( 1) C 1 0.55 1.54 0.026 11. BD ( 1) C 10 - H 11 /201. BD*( 1) C 1 - C 2 3.41 0.86 0.048 12. BD ( 1) C 10 - H 12 /202. BD*( 1) C 1 - C 6 3.41 0.86 0.048 13. BD ( 1) C 10 - H 13 / 24. RY*( 1) C 1 0.53 1.54 0.026 13. BD ( 1) C 10 - H 13 /204. BD*( 1) C 1 - N 14 4.99 0.83 0.058 14. BD ( 1) N 14 - C 15 / 27. RY*( 4) C 1 1.50 2.22 0.052 14. BD ( 1) N 14 - C 15 /157. RY*( 1) N 14 0.67 2.23 0.035 14. BD ( 1) N 14 - C 15 /204. BD*( 1) C 1 - N 14 5.42 1.36 0.078 15. BD ( 2) N 14 - C 15 / 25. RY*( 2) C 1 1.34 1.41 0.039 15. BD ( 2) N 14 - C 15 /201. BD*( 1) C 1 - C 2 3.20 0.73 0.043 15. BD ( 2) N 14 - C 15 /202. BD*( 1) C 1 - C 6 0.80 0.73 0.022 15. BD ( 2) N 14 - C 15 /203. BD*( 1) C 1 - C 10 0.80 0.73 0.022 16. BD ( 3) N 14 - C 15 / 24. RY*( 1) C 1 1.34 1.41 0.039 16. BD ( 3) N 14 - C 15 /202. BD*( 1) C 1 - C 6 2.40 0.73 0.037 16. BD ( 3) N 14 - C 15 /203. BD*( 1) C 1 - C 10 2.40 0.73 0.037 17. CR ( 1) C 1 / 48. RY*( 3) C 2 0.61 10.96 0.073 17. CR ( 1) C 1 / 85. RY*( 3) C 6 0.61 10.96 0.073 17. CR ( 1) C 1 /122. RY*( 3) C 10 0.61 10.96 0.073 17. CR ( 1) C 1 /214. BD*( 1) N 14 - C 15 2.75 10.98 0.156 18. CR ( 1) C 2 / 25. RY*( 2) C 1 1.36 11.06 0.110 19. CR ( 1) C 6 / 24. RY*( 1) C 1 1.02 11.06 0.095 20. CR ( 1) C 10 / 24. RY*( 1) C 1 1.02 11.06 0.095 21. CR ( 1) N 14 / 26. RY*( 3) C 1 0.59 15.28 0.084 21. CR ( 1) N 14 / 27. RY*( 4) C 1 0.81 15.35 0.100 21. CR ( 1) N 14 / 33. RY*( 10) C 1 1.16 15.74 0.121 21. CR ( 1) N 14 /179. RY*( 1) C 15 2.12 15.62 0.163 21. CR ( 1) N 14 /182. RY*( 4) C 15 1.73 14.98 0.144 21. CR ( 1) N 14 /214. BD*( 1) N 14 - C 15 1.32 15.03 0.126 22. CR ( 1) C 15 /157. RY*( 1) N 14 2.88 11.21 0.161 22. CR ( 1) C 15 /204. BD*( 1) C 1 - N 14 6.69 10.34 0.239 23. LP ( 1) C 15 /157. RY*( 1) N 14 12.38 1.61 0.127 23. LP ( 1) C 15 /166. RY*( 10) N 14 0.92 3.33 0.050 23. LP ( 1) C 15 /179. RY*( 1) C 15 0.97 1.87 0.038 23. LP ( 1) C 15 /188. RY*( 10) C 15 1.38 22.98 0.160 23. LP ( 1) C 15 /189. RY*( 11) C 15 0.51 2.07 0.029 23. LP ( 1) C 15 /204. BD*( 1) C 1 - N 14 15.05 0.75 0.095 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H9N) 1. BD ( 1) C 1 - C 2 1.96737 -0.62187 214(v),215(v),158(v),208(v) 211(v),83(v),120(v),202(g) 203(g) 2. BD ( 1) C 1 - C 6 1.96738 -0.62189 214(v),216(v),212(v),205(v) 159(v),46(v),120(v),201(g) 203(g),215(v) 3. BD ( 1) C 1 - C 10 1.96738 -0.62189 214(v),216(v),210(v),206(v) 159(v),46(v),83(v),201(g) 202(g),215(v) 4. BD ( 1) C 1 - N 14 1.98411 -0.81282 214(g),179(v),209(v),213(v) 207(v),157(g) 5. BD ( 1) C 2 - H 3 1.98787 -0.50621 202(v) 6. BD ( 1) C 2 - H 4 1.98787 -0.50621 203(v) 7. BD ( 1) C 2 - H 5 1.98134 -0.50500 204(v),25(v) 8. BD ( 1) C 6 - H 7 1.98787 -0.50627 201(v),24(v) 9. BD ( 1) C 6 - H 8 1.98134 -0.50506 204(v),24(v) 10. BD ( 1) C 6 - H 9 1.98787 -0.50626 203(v) 11. BD ( 1) C 10 - H 11 1.98787 -0.50627 201(v),24(v) 12. BD ( 1) C 10 - H 12 1.98787 -0.50626 202(v) 13. BD ( 1) C 10 - H 13 1.98134 -0.50506 204(v),24(v) 14. BD ( 1) N 14 - C 15 1.99497 -1.04168 204(g),27(v),157(g) 15. BD ( 2) N 14 - C 15 1.98529 -0.37253 201(v),25(v),202(v),203(v) 16. BD ( 3) N 14 - C 15 1.98529 -0.37252 202(v),203(v),24(v) 17. CR ( 1) C 1 1.99915 -10.12142 214(v),85(v),122(v),48(v) 18. CR ( 1) C 2 1.99926 -10.02612 25(v) 19. CR ( 1) C 6 1.99926 -10.02617 24(v) 20. CR ( 1) C 10 1.99926 -10.02617 24(v) 21. CR ( 1) N 14 1.99915 -14.17100 179(v),182(v),214(g),33(v) 27(v),26(v) 22. CR ( 1) C 15 1.99952 -10.02154 204(v),157(v) 23. LP ( 1) C 15 1.97045 -0.42341 204(v),157(v),188(g),179(g) 166(v),189(g) 24. RY*( 1) C 1 0.00293 1.03286 25. RY*( 2) C 1 0.00293 1.03289 26. RY*( 3) C 1 0.00197 1.11242 27. RY*( 4) C 1 0.00150 1.17789 28. RY*( 5) C 1 0.00114 1.11166 29. RY*( 6) C 1 0.00114 1.11186 30. RY*( 7) C 1 0.00069 1.17275 31. RY*( 8) C 1 0.00062 3.34363 32. RY*( 9) C 1 0.00062 3.34374 33. RY*( 10) C 1 0.00048 1.57394 34. RY*( 11) C 1 0.00013 1.38418 35. RY*( 12) C 1 0.00013 1.38431 36. RY*( 13) C 1 0.00006 2.31924 37. RY*( 14) C 1 0.00005 2.47930 38. RY*( 15) C 1 0.00005 2.47915 39. RY*( 16) C 1 0.00000 2.24388 40. RY*( 17) C 1 0.00000 2.42551 41. RY*( 18) C 1 0.00000 1.94406 42. RY*( 19) C 1 0.00000 2.07675 43. RY*( 20) C 1 0.00000 2.37668 44. RY*( 21) C 1 0.00000 22.15050 45. RY*( 22) C 1 0.00001 2.56668 46. RY*( 1) C 2 0.00316 0.72778 47. RY*( 2) C 2 0.00170 0.75121 48. RY*( 3) C 2 0.00062 0.84038 49. RY*( 4) C 2 0.00023 0.81760 50. RY*( 5) C 2 0.00022 1.25141 51. RY*( 6) C 2 0.00017 1.14880 52. RY*( 7) C 2 0.00013 1.73069 53. RY*( 8) C 2 0.00007 0.91352 54. RY*( 9) C 2 0.00008 1.11747 55. RY*( 10) C 2 0.00000 0.76424 56. RY*( 11) C 2 0.00001 1.21648 57. RY*( 12) C 2 0.00000 2.38654 58. RY*( 13) C 2 0.00000 3.12109 59. RY*( 14) C 2 0.00000 3.53059 60. RY*( 15) C 2 0.00000 23.13830 61. RY*( 16) C 2 0.00000 3.38083 62. RY*( 17) C 2 0.00001 1.37111 63. RY*( 18) C 2 0.00000 3.24739 64. RY*( 19) C 2 0.00000 0.99912 65. RY*( 20) C 2 0.00000 3.44426 66. RY*( 21) C 2 0.00000 2.29901 67. RY*( 22) C 2 0.00001 3.29939 68. RY*( 1) H 3 0.00062 0.78547 69. RY*( 2) H 3 0.00020 2.13367 70. RY*( 3) H 3 0.00011 1.99598 71. RY*( 4) H 3 0.00008 2.21261 72. RY*( 5) H 3 0.00002 2.70760 73. RY*( 1) H 4 0.00062 0.78547 74. RY*( 2) H 4 0.00020 2.13367 75. RY*( 3) H 4 0.00011 1.99598 76. RY*( 4) H 4 0.00008 2.21261 77. RY*( 5) H 4 0.00002 2.70760 78. RY*( 1) H 5 0.00057 0.77333 79. RY*( 2) H 5 0.00020 2.14239 80. RY*( 3) H 5 0.00010 1.99123 81. RY*( 4) H 5 0.00011 2.23291 82. RY*( 5) H 5 0.00002 2.68778 83. RY*( 1) C 6 0.00316 0.72779 84. RY*( 2) C 6 0.00170 0.75122 85. RY*( 3) C 6 0.00062 0.84022 86. RY*( 4) C 6 0.00023 0.84984 87. RY*( 5) C 6 0.00022 1.21888 88. RY*( 6) C 6 0.00017 1.14785 89. RY*( 7) C 6 0.00013 1.73080 90. RY*( 8) C 6 0.00007 0.96499 91. RY*( 9) C 6 0.00008 1.06612 92. RY*( 10) C 6 0.00000 23.13896 93. RY*( 11) C 6 0.00000 2.49002 94. RY*( 12) C 6 0.00000 2.98677 95. RY*( 13) C 6 0.00000 0.56898 96. RY*( 14) C 6 0.00000 3.52775 97. RY*( 15) C 6 0.00000 1.35317 98. RY*( 16) C 6 0.00000 3.26115 99. RY*( 17) C 6 0.00000 0.72106 100. RY*( 18) C 6 0.00000 3.41082 101. RY*( 19) C 6 0.00000 2.74350 102. RY*( 20) C 6 0.00000 3.53243 103. RY*( 21) C 6 0.00001 1.14274 104. RY*( 22) C 6 0.00001 3.32141 105. RY*( 1) H 7 0.00062 0.78547 106. RY*( 2) H 7 0.00020 2.13360 107. RY*( 3) H 7 0.00011 1.99591 108. RY*( 4) H 7 0.00008 2.21256 109. RY*( 5) H 7 0.00002 2.70753 110. RY*( 1) H 8 0.00057 0.77347 111. RY*( 2) H 8 0.00020 2.14217 112. RY*( 3) H 8 0.00011 2.18155 113. RY*( 4) H 8 0.00011 2.04256 114. RY*( 5) H 8 0.00002 2.68765 115. RY*( 1) H 9 0.00062 0.78554 116. RY*( 2) H 9 0.00020 2.13356 117. RY*( 3) H 9 0.00011 1.99593 118. RY*( 4) H 9 0.00008 2.21256 119. RY*( 5) H 9 0.00002 2.70754 120. RY*( 1) C 10 0.00316 0.72779 121. RY*( 2) C 10 0.00170 0.75122 122. RY*( 3) C 10 0.00062 0.84022 123. RY*( 4) C 10 0.00023 0.84984 124. RY*( 5) C 10 0.00022 1.21888 125. RY*( 6) C 10 0.00017 1.14785 126. RY*( 7) C 10 0.00013 1.73080 127. RY*( 8) C 10 0.00007 0.96499 128. RY*( 9) C 10 0.00008 1.06612 129. RY*( 10) C 10 0.00000 23.13896 130. RY*( 11) C 10 0.00000 2.49002 131. RY*( 12) C 10 0.00000 2.98677 132. RY*( 13) C 10 0.00000 0.56898 133. RY*( 14) C 10 0.00000 3.52775 134. RY*( 15) C 10 0.00000 1.35317 135. RY*( 16) C 10 0.00000 3.26115 136. RY*( 17) C 10 0.00000 0.72106 137. RY*( 18) C 10 0.00000 3.41082 138. RY*( 19) C 10 0.00000 2.74350 139. RY*( 20) C 10 0.00000 3.53243 140. RY*( 21) C 10 0.00001 1.14274 141. RY*( 22) C 10 0.00001 3.32141 142. RY*( 1) H 11 0.00062 0.78547 143. RY*( 2) H 11 0.00020 2.13360 144. RY*( 3) H 11 0.00011 1.99591 145. RY*( 4) H 11 0.00008 2.21256 146. RY*( 5) H 11 0.00002 2.70753 147. RY*( 1) H 12 0.00062 0.78554 148. RY*( 2) H 12 0.00020 2.13356 149. RY*( 3) H 12 0.00011 1.99593 150. RY*( 4) H 12 0.00008 2.21256 151. RY*( 5) H 12 0.00002 2.70754 152. RY*( 1) H 13 0.00057 0.77347 153. RY*( 2) H 13 0.00020 2.14217 154. RY*( 3) H 13 0.00011 2.18155 155. RY*( 4) H 13 0.00011 2.04256 156. RY*( 5) H 13 0.00002 2.68765 157. RY*( 1) N 14 0.01060 1.19100 158. RY*( 2) N 14 0.00538 0.71259 159. RY*( 3) N 14 0.00538 0.71260 160. RY*( 4) N 14 0.00335 1.31655 161. RY*( 5) N 14 0.00020 1.50718 162. RY*( 6) N 14 0.00021 1.51939 163. RY*( 7) N 14 0.00021 1.51920 164. RY*( 8) N 14 0.00012 1.24388 165. RY*( 9) N 14 0.00012 1.24405 166. RY*( 10) N 14 0.00004 2.90875 167. RY*( 11) N 14 0.00000 1.35819 168. RY*( 12) N 14 0.00000 4.18990 169. RY*( 13) N 14 0.00000 3.64890 170. RY*( 14) N 14 0.00000 4.79130 171. RY*( 15) N 14 0.00000 34.10608 172. RY*( 16) N 14 0.00000 4.84182 173. RY*( 17) N 14 0.00000 1.24571 174. RY*( 18) N 14 0.00000 4.80039 175. RY*( 19) N 14 0.00000 3.65410 176. RY*( 20) N 14 0.00000 4.80597 177. RY*( 21) N 14 0.00000 1.22414 178. RY*( 22) N 14 0.00000 5.44653 179. RY*( 1) C 15 0.00345 1.44813 180. RY*( 2) C 15 0.00031 0.86164 181. RY*( 3) C 15 0.00031 0.86167 182. RY*( 4) C 15 0.00024 0.81087 183. RY*( 5) C 15 0.00003 0.54459 184. RY*( 6) C 15 0.00001 1.36132 185. RY*( 7) C 15 0.00002 1.95405 186. RY*( 8) C 15 0.00001 1.32308 187. RY*( 9) C 15 0.00002 1.95240 188. RY*( 10) C 15 0.00000 22.55750 189. RY*( 11) C 15 0.00000 1.64987 190. RY*( 12) C 15 0.00001 1.19225 191. RY*( 13) C 15 0.00000 2.57152 192. RY*( 14) C 15 0.00000 1.52564 193. RY*( 15) C 15 0.00000 2.30403 194. RY*( 16) C 15 0.00000 2.31380 195. RY*( 17) C 15 0.00000 2.29583 196. RY*( 18) C 15 0.00000 2.31330 197. RY*( 19) C 15 0.00000 2.56587 198. RY*( 20) C 15 0.00000 1.57652 199. RY*( 21) C 15 0.00001 3.50879 200. RY*( 22) C 15 0.00000 2.46592 201. BD*( 1) C 1 - C 2 0.02383 0.35296 202. BD*( 1) C 1 - C 6 0.02383 0.35294 203. BD*( 1) C 1 - C 10 0.02383 0.35294 204. BD*( 1) C 1 - N 14 0.06681 0.32256 205. BD*( 1) C 2 - H 3 0.00558 0.40228 206. BD*( 1) C 2 - H 4 0.00558 0.40228 207. BD*( 1) C 2 - H 5 0.00485 0.40004 208. BD*( 1) C 6 - H 7 0.00558 0.40221 209. BD*( 1) C 6 - H 8 0.00485 0.39998 210. BD*( 1) C 6 - H 9 0.00558 0.40224 211. BD*( 1) C 10 - H 11 0.00558 0.40221 212. BD*( 1) C 10 - H 12 0.00558 0.40224 213. BD*( 1) C 10 - H 13 0.00485 0.39998 214. BD*( 1) N 14 - C 15 0.01001 0.85765 215. BD*( 2) N 14 - C 15 0.02079 0.09048 216. BD*( 3) N 14 - C 15 0.02079 0.09049 ------------------------------- Total Lewis 45.68910 ( 99.3241%) Valence non-Lewis 0.23791 ( 0.5172%) Rydberg non-Lewis 0.07300 ( 0.1587%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-311+G(2d,p)\C5H9N1\ESSELMAN\10-Jul-20 25\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,S olvent=Methanol)\\C5H9N tert-butylisocyanide (MeOH) C3v\\0,1\C\C,1,1.5 35042327\H,2,1.090797891,1,110.8336482\H,2,1.090797891,1,110.8336482,3 ,120.8974081,0\H,2,1.090937692,1,109.1920599,3,-119.551296,0\C,1,1.535 042327,2,111.0398164,3,-178.4172474,0\H,6,1.090797891,1,110.8336482,2, 178.4172474,0\H,6,1.090937692,1,109.1920599,2,-62.03145659,0\H,6,1.090 797891,1,110.8336482,2,57.51983937,0\C,1,1.535042327,2,111.0398164,3,5 7.51983937,0\H,10,1.090797891,1,110.8336482,2,-178.4172474,0\H,10,1.09 0797891,1,110.8336482,2,-57.51983937,0\H,10,1.090937692,1,109.1920599, 2,62.03145659,0\N,1,1.45422404,2,107.8530116,3,-60.44870404,0\C,14,1.1 62922023,2,142.7981565,1,179.9999991,0\\Version=ES64L-G16RevC.01\State =1-A1\HF=-250.7514499\RMSD=3.541e-09\Dipole=-0.9691204,-1.7093419,0.63 35919\Quadrupole=1.094672,-3.4109506,2.3162786,-3.7645598,1.393246,2.4 574181\PG=C03V [C3(C1N1C1),3SGV(C1H1),X(H6)]\\@ The archive entry for this job was punched. THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 3 minutes 20.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.4 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 10 21:16:01 2025.