Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/122263/Gau-1318654.inp" -scrdir="/scratch/webmo-1704971/122263/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1318655. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-Mar-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------------- C6H7N aniline Cs ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 N 5 B7 6 A6 1 D5 0 H 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.39177 B2 1.39177 B3 1.38859 B4 1.39978 B5 1.38859 B6 1.085 B7 1.39929 B8 1.00979 B9 1.00979 B10 1.085 B11 1.08399 B12 1.0827 B13 1.08399 A1 118.90417 A2 120.7555 A3 120.49019 A4 120.7555 A5 120.00296 A6 120.66371 A7 115.01118 A8 115.01118 A9 119.50629 A10 119.2432 A11 120.54791 A12 120.00128 D1 0.00707 D2 0.05873 D3 -0.00707 D4 179.66955 D5 177.13737 D6 157.33796 D7 25.70847 D8 179.60755 D9 -179.89612 D10 179.94751 D11 -179.96158 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 1.391769 3 6 0 1.218396 0.000000 2.064476 4 6 0 2.416802 0.000147 1.363052 5 6 0 2.420463 0.001535 -0.036720 6 6 0 1.193292 0.000147 -0.710089 7 1 0 1.179050 -0.005274 -1.794987 8 7 0 3.624431 -0.058423 -0.747269 9 1 0 4.429884 0.297842 -0.253318 10 1 0 3.581325 0.297842 -1.691135 11 1 0 3.359669 -0.005274 1.899901 12 1 0 1.239151 0.000629 3.148269 13 1 0 -0.932423 0.000739 1.942059 14 1 0 -0.938753 0.000629 -0.542017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391769 0.000000 3 C 2.397196 1.391769 0.000000 4 C 2.774678 2.416972 1.388586 0.000000 5 C 2.420742 2.810556 2.420742 1.399778 0.000000 6 C 1.388586 2.416972 2.774678 2.407258 1.399778 7 H 2.147595 3.397882 3.859667 3.391941 2.152360 8 N 3.701125 4.208967 3.701125 2.432130 1.399291 9 H 4.447106 4.734859 3.971716 2.598802 2.042666 10 H 3.971716 4.734859 4.447106 3.282193 2.042666 11 H 3.859667 3.397882 2.147595 1.085005 2.152360 12 H 3.383356 2.149602 1.083993 2.138659 3.397007 13 H 2.154300 1.082696 2.154300 3.398905 3.893252 14 H 1.083993 2.149602 3.383356 3.858631 3.397007 6 7 8 9 10 6 C 0.000000 7 H 1.085005 0.000000 8 N 2.432130 2.660908 0.000000 9 H 3.282193 3.610616 1.009785 0.000000 10 H 2.598802 2.423549 1.009785 1.669542 0.000000 11 H 3.391941 4.290372 2.660908 2.423549 3.610616 12 H 3.858631 4.943625 4.568180 4.673318 5.384602 13 H 3.398905 4.292303 5.291588 5.801920 5.801920 14 H 2.138659 2.460702 4.568180 5.384602 4.673318 11 12 13 14 11 H 0.000000 12 H 2.460702 0.000000 13 H 4.292303 2.484085 0.000000 14 H 4.943625 4.285030 2.484085 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 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 -0.003659 -1.168660 1.198598 2 6 0 -0.003584 -1.876039 -0.000000 3 6 0 -0.003659 -1.168660 -1.198598 4 6 0 -0.003659 0.219917 -1.203629 5 6 0 -0.002347 0.934517 0.000000 6 6 0 -0.003659 0.219917 1.203629 7 1 0 -0.009137 0.759060 2.145186 8 7 0 -0.062453 2.332516 0.000000 9 1 0 0.293765 2.775158 -0.834771 10 1 0 0.293765 2.775158 0.834771 11 1 0 -0.009137 0.759060 -2.145186 12 1 0 -0.002973 -1.701633 -2.142515 13 1 0 -0.002730 -2.958735 -0.000000 14 1 0 -0.002973 -1.701633 2.142515 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6525397 2.5996347 1.7835266 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.6293480000D+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 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 144 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 97 symmetry adapted basis functions of A" symmetry. 231 basis functions, 350 primitive gaussians, 245 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.7541844185 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 231 RedAO= T EigKep= 3.19D-06 NBF= 134 97 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 134 97 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 (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -287.694888528 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0043 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.32308 -10.21406 -10.17129 -10.17129 -10.16695 Alpha occ. eigenvalues -- -10.16694 -10.16142 -0.92472 -0.84076 -0.74733 Alpha occ. eigenvalues -- -0.72901 -0.61517 -0.60143 -0.52891 -0.51318 Alpha occ. eigenvalues -- -0.48039 -0.43551 -0.43280 -0.42114 -0.38790 Alpha occ. eigenvalues -- -0.36114 -0.34462 -0.31686 -0.25478 -0.21296 Alpha virt. eigenvalues -- -0.01301 -0.00393 0.00314 0.01492 0.02108 Alpha virt. eigenvalues -- 0.04067 0.04405 0.06448 0.06892 0.07712 Alpha virt. eigenvalues -- 0.08603 0.09141 0.09308 0.11928 0.12894 Alpha virt. eigenvalues -- 0.13060 0.13205 0.14020 0.14379 0.14516 Alpha virt. eigenvalues -- 0.16655 0.17125 0.17861 0.18019 0.19694 Alpha virt. eigenvalues -- 0.19721 0.20240 0.20512 0.20836 0.21108 Alpha virt. eigenvalues -- 0.21984 0.22321 0.23351 0.24973 0.25386 Alpha virt. eigenvalues -- 0.26285 0.27478 0.28407 0.29057 0.32455 Alpha virt. eigenvalues -- 0.32542 0.34614 0.36312 0.44205 0.44237 Alpha virt. eigenvalues -- 0.48538 0.50648 0.52052 0.52516 0.53294 Alpha virt. eigenvalues -- 0.53501 0.53954 0.54420 0.54748 0.55092 Alpha virt. eigenvalues -- 0.57001 0.60404 0.62300 0.62549 0.64522 Alpha virt. eigenvalues -- 0.64593 0.65520 0.66622 0.67811 0.67875 Alpha virt. eigenvalues -- 0.69704 0.71180 0.74745 0.75661 0.77357 Alpha virt. eigenvalues -- 0.77414 0.78248 0.80053 0.81211 0.81212 Alpha virt. eigenvalues -- 0.81588 0.82798 0.83864 0.84498 0.85608 Alpha virt. eigenvalues -- 0.86750 0.87433 0.87636 0.99402 1.00670 Alpha virt. eigenvalues -- 1.09518 1.12124 1.12400 1.13071 1.18771 Alpha virt. eigenvalues -- 1.20911 1.23211 1.25184 1.28292 1.29135 Alpha virt. eigenvalues -- 1.30877 1.31565 1.33554 1.34092 1.35362 Alpha virt. eigenvalues -- 1.38700 1.42316 1.45899 1.48467 1.49795 Alpha virt. eigenvalues -- 1.51349 1.55089 1.55126 1.59221 1.59659 Alpha virt. eigenvalues -- 1.63498 1.69297 1.69990 1.75014 1.78311 Alpha virt. eigenvalues -- 1.80542 1.85747 1.87087 1.93264 2.00062 Alpha virt. eigenvalues -- 2.00836 2.11674 2.16827 2.18233 2.23368 Alpha virt. eigenvalues -- 2.29791 2.33847 2.35026 2.47867 2.54546 Alpha virt. eigenvalues -- 2.59595 2.60162 2.63592 2.65918 2.67526 Alpha virt. eigenvalues -- 2.73658 2.74466 2.75051 2.77711 2.78077 Alpha virt. eigenvalues -- 2.82192 2.84612 2.85134 2.85708 2.87907 Alpha virt. eigenvalues -- 2.93826 2.98002 3.04926 3.11335 3.12057 Alpha virt. eigenvalues -- 3.12835 3.14232 3.19765 3.19935 3.26941 Alpha virt. eigenvalues -- 3.29629 3.30016 3.30774 3.32485 3.33811 Alpha virt. eigenvalues -- 3.39992 3.42754 3.42915 3.45763 3.46788 Alpha virt. eigenvalues -- 3.52667 3.58101 3.58496 3.58996 3.60831 Alpha virt. eigenvalues -- 3.61699 3.63546 3.66753 3.75281 3.75600 Alpha virt. eigenvalues -- 3.77002 3.80912 3.81689 3.87618 3.90657 Alpha virt. eigenvalues -- 3.93348 3.93993 3.94509 4.00996 4.02064 Alpha virt. eigenvalues -- 4.03957 4.35238 4.53242 4.61955 4.76537 Alpha virt. eigenvalues -- 4.81953 4.86341 4.99317 5.02297 5.08706 Alpha virt. eigenvalues -- 5.10145 5.29570 5.36911 5.38489 23.62698 Alpha virt. eigenvalues -- 23.99914 24.01126 24.08304 24.11009 24.14050 Alpha virt. eigenvalues -- 35.70990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.32308 -10.21406 -10.17129 -10.17129 -10.16695 1 1 C 1S -0.00000 -0.00008 0.39701 0.39687 0.02842 2 2S 0.00001 0.00002 0.32661 0.32663 0.02346 3 2PX 0.00001 0.00000 0.00000 0.00000 -0.00000 4 2PY 0.00007 0.00021 -0.00001 -0.00006 -0.00046 5 2PZ -0.00011 -0.00011 0.00029 -0.00004 -0.00006 6 3S 0.00023 -0.00102 0.01654 0.01506 -0.00067 7 3PX -0.00004 -0.00000 0.00000 0.00000 -0.00000 8 3PY -0.00018 -0.00163 0.00049 0.00060 0.00118 9 3PZ 0.00057 0.00084 -0.00204 0.00048 0.00061 10 4S -0.00439 0.00028 -0.00299 -0.00495 -0.00608 11 4PX -0.00020 -0.00001 -0.00001 -0.00001 -0.00000 12 4PY -0.00176 -0.00284 -0.00242 -0.00132 0.00060 13 4PZ 0.00060 0.00066 0.00088 0.00554 0.00459 14 5S -0.01269 -0.00062 0.01099 -0.00455 0.02336 15 5PX 0.00028 -0.00010 0.00007 -0.00001 0.00009 16 5PY -0.00235 0.00587 0.00724 -0.00251 -0.00354 17 5PZ 0.00046 0.00637 -0.00113 -0.00155 -0.00649 18 6D 0 0.00000 0.00001 0.00040 0.00034 -0.00001 19 6D+1 -0.00000 0.00000 -0.00000 -0.00000 0.00000 20 6D-1 0.00002 -0.00007 0.00008 -0.00007 -0.00011 21 6D+2 0.00004 0.00019 -0.00075 -0.00054 -0.00008 22 6D-2 0.00001 0.00000 -0.00000 0.00000 0.00000 23 7D 0 -0.00023 0.00137 0.00079 -0.00131 -0.00222 24 7D+1 0.00006 -0.00000 0.00003 0.00001 -0.00002 25 7D-1 0.00123 0.00232 0.00098 0.00065 0.00005 26 7D+2 -0.00014 -0.00033 0.00114 -0.00151 -0.00170 27 7D-2 -0.00008 -0.00001 0.00002 0.00000 -0.00001 28 2 C 1S -0.00000 -0.00018 0.00000 0.02288 0.00000 29 2S 0.00001 0.00002 0.00000 0.01896 0.00000 30 2PX -0.00000 0.00000 0.00000 -0.00000 0.00000 31 2PY -0.00004 0.00010 0.00000 0.00045 0.00000 32 2PZ 0.00000 0.00000 0.00099 0.00000 -0.00013 33 3S -0.00021 -0.00182 0.00000 0.00157 0.00000 34 3PX 0.00000 -0.00000 0.00000 0.00001 0.00000 35 3PY 0.00021 -0.00111 0.00000 -0.00149 0.00000 36 3PZ 0.00000 0.00000 -0.00369 0.00000 0.00116 37 4S -0.00093 -0.00524 0.00000 0.00322 0.00000 38 4PX 0.00013 0.00001 0.00000 0.00001 0.00000 39 4PY -0.00001 -0.00011 0.00000 0.00506 0.00000 40 4PZ 0.00000 0.00000 -0.00510 0.00000 0.00353 41 5S 0.00346 0.03120 0.00000 -0.00610 0.00000 42 5PX -0.00026 0.00010 0.00000 -0.00001 0.00000 43 5PY 0.00113 0.00366 0.00000 0.00116 0.00000 44 5PZ 0.00000 0.00000 0.00616 0.00000 -0.00993 45 6D 0 -0.00002 -0.00008 0.00000 0.00001 0.00000 46 6D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 -0.00017 0.00000 0.00000 48 6D+2 -0.00004 -0.00002 0.00000 -0.00000 0.00000 49 6D-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00046 -0.00095 0.00000 -0.00430 0.00000 51 7D+1 0.00000 0.00000 0.00003 0.00000 -0.00002 52 7D-1 0.00000 0.00000 -0.00519 0.00000 0.00244 53 7D+2 -0.00008 -0.00009 0.00000 -0.00084 0.00000 54 7D-2 0.00006 0.00001 0.00000 0.00000 0.00000 55 3 C 1S -0.00000 -0.00008 -0.39701 0.39687 -0.02842 56 2S 0.00001 0.00002 -0.32661 0.32663 -0.02346 57 2PX 0.00001 0.00000 -0.00000 0.00000 0.00000 58 2PY 0.00007 0.00021 0.00001 -0.00006 0.00046 59 2PZ 0.00011 0.00011 0.00029 0.00004 -0.00006 60 3S 0.00023 -0.00102 -0.01654 0.01506 0.00067 61 3PX -0.00004 -0.00000 -0.00000 0.00000 0.00000 62 3PY -0.00018 -0.00163 -0.00049 0.00060 -0.00118 63 3PZ -0.00057 -0.00084 -0.00204 -0.00048 0.00061 64 4S -0.00439 0.00028 0.00299 -0.00495 0.00608 65 4PX -0.00020 -0.00001 0.00001 -0.00001 0.00000 66 4PY -0.00176 -0.00284 0.00242 -0.00132 -0.00060 67 4PZ -0.00060 -0.00066 0.00088 -0.00554 0.00459 68 5S -0.01269 -0.00062 -0.01099 -0.00455 -0.02336 69 5PX 0.00028 -0.00010 -0.00007 -0.00001 -0.00009 70 5PY -0.00235 0.00587 -0.00724 -0.00251 0.00354 71 5PZ -0.00046 -0.00637 -0.00113 0.00155 -0.00649 72 6D 0 0.00000 0.00001 -0.00040 0.00034 0.00001 73 6D+1 0.00000 -0.00000 -0.00000 0.00000 0.00000 74 6D-1 -0.00002 0.00007 0.00008 0.00007 -0.00011 75 6D+2 0.00004 0.00019 0.00075 -0.00054 0.00008 76 6D-2 0.00001 0.00000 0.00000 0.00000 -0.00000 77 7D 0 -0.00023 0.00137 -0.00079 -0.00131 0.00222 78 7D+1 -0.00006 0.00000 0.00003 -0.00001 -0.00002 79 7D-1 -0.00123 -0.00232 0.00098 -0.00065 0.00005 80 7D+2 -0.00014 -0.00033 -0.00114 -0.00151 0.00170 81 7D-2 -0.00008 -0.00001 -0.00002 0.00000 0.00001 82 4 C 1S -0.00001 0.00318 -0.02838 0.02520 0.39701 83 2S 0.00008 0.00269 -0.02327 0.02092 0.32657 84 2PX -0.00000 0.00000 0.00001 0.00000 -0.00001 85 2PY 0.00013 0.00047 0.00049 -0.00056 0.00018 86 2PZ -0.00001 0.00059 0.00016 0.00003 -0.00026 87 3S -0.00125 0.00049 -0.00325 -0.00005 0.01731 88 3PX 0.00001 -0.00001 -0.00004 -0.00001 0.00005 89 3PY -0.00076 -0.00182 -0.00162 0.00224 -0.00046 90 3PZ -0.00038 -0.00207 -0.00141 -0.00056 0.00254 91 4S 0.01043 0.00275 -0.00273 -0.00048 -0.01223 92 4PX 0.00042 0.00007 -0.00005 0.00002 0.00002 93 4PY -0.00541 -0.00467 -0.00082 0.00071 -0.00015 94 4PZ 0.00736 0.00169 -0.00298 0.00407 -0.00407 95 5S 0.01833 -0.01805 0.01425 0.00835 0.05386 96 5PX -0.00063 0.00026 0.00011 -0.00005 0.00016 97 5PY -0.00583 0.00761 -0.00335 -0.00300 0.00697 98 5PZ 0.00269 0.00242 0.00002 0.00056 0.01235 99 6D 0 -0.00011 -0.00009 -0.00007 0.00007 0.00041 100 6D+1 -0.00002 -0.00001 0.00000 -0.00000 0.00000 101 6D-1 0.00002 -0.00003 -0.00013 -0.00000 0.00015 102 6D+2 0.00004 0.00001 0.00005 0.00006 -0.00077 103 6D-2 0.00001 -0.00000 -0.00000 -0.00000 0.00000 104 7D 0 0.00236 -0.00139 -0.00268 0.00291 0.00101 105 7D+1 0.00018 0.00002 -0.00007 0.00001 0.00006 106 7D-1 -0.00261 -0.00522 0.00032 -0.00143 0.00031 107 7D+2 0.00053 -0.00004 -0.00238 0.00256 0.00169 108 7D-2 -0.00009 -0.00001 -0.00005 0.00001 0.00004 109 5 C 1S 0.00003 0.56294 0.00000 -0.00020 0.00000 110 2S -0.00010 0.46310 0.00000 -0.00003 0.00000 111 2PX -0.00002 -0.00005 0.00000 0.00000 0.00000 112 2PY 0.00037 0.00085 0.00000 -0.00017 0.00000 113 2PZ 0.00000 0.00000 0.00027 0.00000 -0.00101 114 3S 0.00178 0.02279 0.00000 -0.00096 0.00000 115 3PX 0.00002 -0.00005 0.00000 0.00000 0.00000 116 3PY -0.00013 -0.00180 0.00000 0.00115 0.00000 117 3PZ 0.00000 0.00000 -0.00152 0.00000 0.00339 118 4S -0.00252 -0.00648 0.00000 -0.00608 0.00000 119 4PX -0.00078 -0.00027 0.00000 0.00001 0.00000 120 4PY 0.02004 0.00582 0.00000 0.00176 0.00000 121 4PZ 0.00000 0.00000 -0.00200 0.00000 -0.00486 122 5S -0.01358 0.00272 0.00000 -0.00291 0.00000 123 5PX 0.00143 -0.00067 0.00000 0.00022 0.00000 124 5PY 0.00975 -0.00895 0.00000 0.00081 0.00000 125 5PZ 0.00000 0.00000 -0.00169 0.00000 0.03002 126 6D 0 -0.00025 0.00046 0.00000 -0.00021 0.00000 127 6D+1 0.00000 0.00000 0.00002 0.00000 -0.00002 128 6D-1 0.00000 0.00000 -0.00004 0.00000 0.00005 129 6D+2 -0.00017 -0.00100 0.00000 0.00010 0.00000 130 6D-2 0.00000 -0.00002 0.00000 0.00000 0.00000 131 7D 0 0.00401 0.00207 0.00000 0.00264 0.00000 132 7D+1 0.00000 0.00000 -0.00020 0.00000 0.00018 133 7D-1 0.00000 0.00000 0.00428 0.00000 -0.00717 134 7D+2 0.00265 0.00185 0.00000 0.00083 0.00000 135 7D-2 0.00021 -0.00007 0.00000 0.00001 0.00000 136 6 C 1S -0.00001 0.00318 0.02838 0.02520 -0.39701 137 2S 0.00008 0.00269 0.02327 0.02092 -0.32657 138 2PX -0.00000 0.00000 -0.00001 0.00000 0.00001 139 2PY 0.00013 0.00047 -0.00049 -0.00056 -0.00018 140 2PZ 0.00001 -0.00059 0.00016 -0.00003 -0.00026 141 3S -0.00125 0.00049 0.00325 -0.00005 -0.01731 142 3PX 0.00001 -0.00001 0.00004 -0.00001 -0.00005 143 3PY -0.00076 -0.00182 0.00162 0.00224 0.00046 144 3PZ 0.00038 0.00207 -0.00141 0.00056 0.00254 145 4S 0.01043 0.00275 0.00273 -0.00048 0.01223 146 4PX 0.00042 0.00007 0.00005 0.00002 -0.00002 147 4PY -0.00541 -0.00467 0.00082 0.00071 0.00015 148 4PZ -0.00736 -0.00169 -0.00298 -0.00407 -0.00407 149 5S 0.01833 -0.01805 -0.01425 0.00835 -0.05386 150 5PX -0.00063 0.00026 -0.00011 -0.00005 -0.00016 151 5PY -0.00583 0.00761 0.00335 -0.00300 -0.00697 152 5PZ -0.00269 -0.00242 0.00002 -0.00056 0.01235 153 6D 0 -0.00011 -0.00009 0.00007 0.00007 -0.00041 154 6D+1 0.00002 0.00001 0.00000 0.00000 0.00000 155 6D-1 -0.00002 0.00003 -0.00013 0.00000 0.00015 156 6D+2 0.00004 0.00001 -0.00005 0.00006 0.00077 157 6D-2 0.00001 -0.00000 0.00000 -0.00000 -0.00000 158 7D 0 0.00236 -0.00139 0.00268 0.00291 -0.00101 159 7D+1 -0.00018 -0.00002 -0.00007 -0.00001 0.00006 160 7D-1 0.00261 0.00522 0.00032 0.00143 0.00031 161 7D+2 0.00053 -0.00004 0.00238 0.00256 -0.00169 162 7D-2 -0.00009 -0.00001 0.00005 0.00001 -0.00004 163 7 H 1S -0.00027 -0.00036 -0.00018 -0.00029 -0.00026 164 2S -0.00137 -0.00181 -0.00064 -0.00147 0.00112 165 3S 0.00392 0.00277 0.00146 0.00255 0.00002 166 4PX 0.00003 -0.00000 0.00000 -0.00000 -0.00001 167 4PY 0.00034 -0.00032 0.00054 0.00070 -0.00078 168 4PZ 0.00030 0.00079 -0.00007 0.00029 -0.00059 169 8 N 1S 0.55738 -0.00004 0.00000 0.00000 0.00000 170 2S 0.46555 -0.00014 0.00000 0.00002 0.00000 171 2PX 0.00082 -0.00000 0.00000 -0.00001 0.00000 172 2PY -0.00020 -0.00034 0.00000 -0.00005 0.00000 173 2PZ 0.00000 0.00000 0.00011 0.00000 -0.00011 174 3S 0.01761 0.00156 0.00000 -0.00017 0.00000 175 3PX 0.00072 0.00002 0.00000 0.00006 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4PZ 0.01420 169 8 N 1S 1.09448 170 2S 0.89631 171 2PX 0.32181 172 2PY 0.24355 173 2PZ 0.24890 174 3S 0.85007 175 3PX 0.68311 176 3PY 0.56042 177 3PZ 0.54810 178 4S 0.66765 179 4PX 0.60076 180 4PY 0.33684 181 4PZ 0.31418 182 5S -0.02738 183 5PX 0.10206 184 5PY 0.01169 185 5PZ 0.00088 186 6D 0 0.00113 187 6D+1 0.00116 188 6D-1 0.00141 189 6D+2 0.00113 190 6D-2 0.00074 191 7D 0 0.00235 192 7D+1 0.00370 193 7D-1 0.00852 194 7D+2 0.00561 195 7D-2 0.01273 196 9 H 1S 0.27742 197 2S 0.42952 198 3S 0.03123 199 4PX 0.01594 200 4PY 0.01098 201 4PZ 0.01838 202 10 H 1S 0.27742 203 2S 0.42952 204 3S 0.03123 205 4PX 0.01594 206 4PY 0.01098 207 4PZ 0.01838 208 11 H 1S 0.28032 209 2S 0.52803 210 3S 0.09554 211 4PX 0.00672 212 4PY 0.00669 213 4PZ 0.01420 214 12 H 1S 0.28112 215 2S 0.52762 216 3S 0.08428 217 4PX 0.00618 218 4PY 0.00686 219 4PZ 0.01428 220 13 H 1S 0.28087 221 2S 0.52886 222 3S 0.08508 223 4PX 0.00684 224 4PY 0.01771 225 4PZ 0.00339 226 14 H 1S 0.28112 227 2S 0.52762 228 3S 0.08428 229 4PX 0.00618 230 4PY 0.00686 231 4PZ 0.01428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.980261 0.439572 0.101456 -0.193423 0.047446 0.349090 2 C 0.439572 5.153158 0.439572 -0.030682 -0.173325 -0.030682 3 C 0.101456 0.439572 4.980261 0.349090 0.047446 -0.193423 4 C -0.193423 -0.030682 0.349090 5.432988 0.324126 -0.013150 5 C 0.047446 -0.173325 0.047446 0.324126 5.049088 0.324126 6 C 0.349090 -0.030682 -0.193423 -0.013150 0.324126 5.432988 7 H -0.014927 0.033048 -0.010232 -0.003673 -0.120545 0.452389 8 N 0.031612 -0.016691 0.031612 -0.096504 0.219292 -0.096504 9 H -0.002845 0.000420 0.001758 -0.050080 -0.012501 0.044683 10 H 0.001758 0.000420 -0.002845 0.044683 -0.012501 -0.050080 11 H -0.010232 0.033048 -0.014927 0.452389 -0.120545 -0.003673 12 H 0.028248 -0.070205 0.422564 -0.074586 0.034248 -0.006630 13 H -0.082582 0.440878 -0.082582 0.035933 -0.011184 0.035933 14 H 0.422564 -0.070205 0.028248 -0.006630 0.034248 -0.074586 7 8 9 10 11 12 1 C -0.014927 0.031612 -0.002845 0.001758 -0.010232 0.028248 2 C 0.033048 -0.016691 0.000420 0.000420 0.033048 -0.070205 3 C -0.010232 0.031612 0.001758 -0.002845 -0.014927 0.422564 4 C -0.003673 -0.096504 -0.050080 0.044683 0.452389 -0.074586 5 C -0.120545 0.219292 -0.012501 -0.012501 -0.120545 0.034248 6 C 0.452389 -0.096504 0.044683 -0.050080 -0.003673 -0.006630 7 H 0.604593 -0.008817 -0.000113 0.007246 -0.000389 0.000104 8 N -0.008817 6.709198 0.364537 0.364537 -0.008817 -0.001026 9 H -0.000113 0.364537 0.468240 -0.037870 0.007246 -0.000036 10 H 0.007246 0.364537 -0.037870 0.468240 -0.000113 0.000036 11 H -0.000389 -0.008817 0.007246 -0.000113 0.604593 -0.006730 12 H 0.000104 -0.001026 -0.000036 0.000036 -0.006730 0.600461 13 H -0.000450 0.000520 -0.000009 -0.000009 -0.000450 -0.005655 14 H -0.006730 -0.001026 0.000036 -0.000036 0.000104 -0.000456 13 14 1 C -0.082582 0.422564 2 C 0.440878 -0.070205 3 C -0.082582 0.028248 4 C 0.035933 -0.006630 5 C -0.011184 0.034248 6 C 0.035933 -0.074586 7 H -0.000450 -0.006730 8 N 0.000520 -0.001026 9 H -0.000009 0.000036 10 H -0.000009 -0.000036 11 H -0.000450 0.000104 12 H -0.005655 -0.000456 13 H 0.598065 -0.005655 14 H -0.005655 0.600461 Mulliken charges: 1 1 C -0.098000 2 C -0.148325 3 C -0.098000 4 C -0.170482 5 C 0.370581 6 C -0.170482 7 H 0.068495 8 N -0.491923 9 H 0.216534 10 H 0.216534 11 H 0.068495 12 H 0.079664 13 H 0.077245 14 H 0.079664 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018336 2 C -0.071081 3 C -0.018336 4 C -0.101986 5 C 0.370581 6 C -0.101986 8 N -0.058855 Electronic spatial extent (au): = 685.9331 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9845 Y= 1.2342 Z= 0.0000 Tot= 1.5788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1331 YY= -35.7178 ZZ= -37.0675 XY= 3.2684 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1603 YY= 4.2550 ZZ= 2.9053 XY= 3.2684 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6914 YYY= 15.1431 ZZZ= 0.0000 XYY= 9.7650 XXY= 2.7523 XXZ= -0.0000 XZZ= 0.6043 YZZ= 5.4669 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -58.6925 YYYY= -512.6891 ZZZZ= -287.8465 XXXY= 1.1006 XXXZ= -0.0000 YYYX= 28.1984 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -120.0324 XXZZ= -68.3968 YYZZ= -125.2357 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 2.0066 N-N= 2.717541844185D+02 E-N=-1.211773906206D+03 KE= 2.864547251848D+02 Symmetry A' KE= 2.031450711253D+02 Symmetry A" KE= 8.330965405954D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.323077 22.049223 2 O -10.214062 15.955175 3 O -10.171295 15.951869 4 O -10.171295 15.953130 5 O -10.166954 15.951794 6 O -10.166945 15.952387 7 O -10.161424 15.952735 8 O -0.924724 1.810447 9 O -0.840756 1.565240 10 O -0.747329 1.602504 11 O -0.729013 1.699420 12 O -0.615169 1.424057 13 O -0.601434 1.557249 14 O -0.528915 1.146960 15 O -0.513181 1.401373 16 O -0.480389 1.414354 17 O -0.435510 1.323289 18 O -0.432800 1.532669 19 O -0.421143 1.255605 20 O -0.387898 1.068103 21 O -0.361142 1.445551 22 O -0.344621 1.420465 23 O -0.316861 1.272098 24 O -0.254782 1.114493 25 O -0.212960 1.407174 26 V -0.013006 1.199096 27 V -0.003928 0.658526 28 V 0.003145 0.994124 29 V 0.014923 0.350505 30 V 0.021079 0.289417 31 V 0.040670 0.286218 32 V 0.044048 0.293782 33 V 0.064482 0.303312 34 V 0.068923 0.306315 35 V 0.077124 0.313244 36 V 0.086033 0.369209 37 V 0.091407 0.382664 38 V 0.093082 0.320554 39 V 0.119283 0.387722 40 V 0.128940 0.537112 41 V 0.130598 0.396436 42 V 0.132048 0.396837 43 V 0.140205 0.393649 44 V 0.143793 0.620504 45 V 0.145161 0.345308 46 V 0.166555 0.741452 47 V 0.171253 0.616951 48 V 0.178605 0.471719 49 V 0.180194 0.432661 50 V 0.196942 0.678182 51 V 0.197205 0.454872 52 V 0.202402 1.075768 53 V 0.205117 0.758543 54 V 0.208359 0.367032 55 V 0.211077 0.616182 56 V 0.219843 0.739002 57 V 0.223210 0.576772 58 V 0.233510 0.835655 59 V 0.249731 0.609744 60 V 0.253859 0.417541 61 V 0.262850 0.778261 62 V 0.274778 0.717855 63 V 0.284072 0.998987 64 V 0.290575 1.242192 65 V 0.324551 1.381832 66 V 0.325419 1.442337 67 V 0.346135 1.553020 68 V 0.363120 1.644064 69 V 0.442049 1.339575 70 V 0.442365 1.064429 71 V 0.485381 0.990953 72 V 0.506476 1.760867 73 V 0.520522 1.386542 74 V 0.525162 1.583071 75 V 0.532944 1.447594 76 V 0.535006 1.516838 77 V 0.539540 1.348614 78 V 0.544195 1.528245 79 V 0.547481 1.718048 80 V 0.550923 1.341527 81 V 0.570005 1.442401 82 V 0.604043 1.548559 83 V 0.623002 1.528859 84 V 0.625492 1.643808 85 V 0.645221 1.806165 86 V 0.645932 1.864964 87 V 0.655205 1.319666 88 V 0.666220 1.633170 89 V 0.678106 1.665294 90 V 0.678755 1.582747 91 V 0.697035 2.075442 92 V 0.711804 1.633114 93 V 0.747445 1.919234 94 V 0.756609 1.808383 95 V 0.773567 2.011921 96 V 0.774137 1.405489 97 V 0.782480 1.557657 98 V 0.800529 1.992509 99 V 0.812108 2.235422 100 V 0.812123 1.991176 101 V 0.815881 1.821034 102 V 0.827981 1.734541 103 V 0.838641 1.605377 104 V 0.844984 1.836667 105 V 0.856083 2.202707 106 V 0.867497 1.440065 107 V 0.874332 1.636892 108 V 0.876364 1.793400 109 V 0.994015 1.866434 110 V 1.006703 1.725768 111 V 1.095184 1.720860 112 V 1.121240 2.158868 113 V 1.124002 1.668292 114 V 1.130707 1.793573 115 V 1.187711 2.197187 116 V 1.209114 1.863411 117 V 1.232110 1.999295 118 V 1.251838 2.092508 119 V 1.282921 2.408117 120 V 1.291350 2.014311 121 V 1.308771 2.449550 122 V 1.315654 2.751910 123 V 1.335544 2.276233 124 V 1.340917 2.549945 125 V 1.353616 2.123336 126 V 1.387005 2.314400 127 V 1.423164 2.676718 128 V 1.458986 2.385275 129 V 1.484669 2.424530 130 V 1.497948 2.386751 131 V 1.513486 2.509636 132 V 1.550893 2.583014 133 V 1.551262 2.799622 134 V 1.592214 2.444175 135 V 1.596592 2.569174 136 V 1.634979 2.288561 137 V 1.692968 2.427141 138 V 1.699901 2.572274 139 V 1.750142 3.190646 140 V 1.783112 2.616881 141 V 1.805416 2.838776 142 V 1.857471 3.137394 143 V 1.870866 2.762192 144 V 1.932638 2.769399 145 V 2.000623 2.679498 146 V 2.008361 3.342343 147 V 2.116737 2.933486 148 V 2.168269 3.050839 149 V 2.182331 3.528798 150 V 2.233679 4.155833 151 V 2.297908 3.263866 152 V 2.338473 3.683528 153 V 2.350262 4.487659 154 V 2.478666 4.085444 155 V 2.545456 4.516420 156 V 2.595954 3.803154 157 V 2.601623 3.971663 158 V 2.635925 6.224326 159 V 2.659182 3.934305 160 V 2.675258 3.606452 161 V 2.736582 4.246371 162 V 2.744661 4.639045 163 V 2.750512 4.260626 164 V 2.777110 4.091019 165 V 2.780775 4.362145 166 V 2.821919 4.315078 167 V 2.846119 6.275491 168 V 2.851338 6.101586 169 V 2.857080 5.796488 170 V 2.879069 5.365318 171 V 2.938263 5.662228 172 V 2.980019 5.380360 173 V 3.049259 5.322379 174 V 3.113350 6.059483 175 V 3.120566 5.161351 176 V 3.128347 4.895637 177 V 3.142316 5.193450 178 V 3.197654 5.258220 179 V 3.199346 5.262435 180 V 3.269414 5.501956 181 V 3.296287 4.936286 182 V 3.300158 5.037379 183 V 3.307744 4.923994 184 V 3.324853 4.992184 185 V 3.338113 5.775433 186 V 3.399922 5.109623 187 V 3.427536 6.691006 188 V 3.429147 6.120334 189 V 3.457634 6.154889 190 V 3.467885 5.196306 191 V 3.526668 6.411660 192 V 3.581008 5.982930 193 V 3.584956 6.072169 194 V 3.589964 5.315805 195 V 3.608313 5.408895 196 V 3.616985 5.412975 197 V 3.635463 6.645786 198 V 3.667530 5.386987 199 V 3.752813 6.218675 200 V 3.756003 6.228579 201 V 3.770024 5.545746 202 V 3.809123 6.098267 203 V 3.816893 6.012875 204 V 3.876180 6.145871 205 V 3.906574 6.355661 206 V 3.933477 6.102020 207 V 3.939932 6.667137 208 V 3.945087 6.403760 209 V 4.009958 7.243862 210 V 4.020639 5.767116 211 V 4.039571 6.856781 212 V 4.352383 6.930895 213 V 4.532423 6.853344 214 V 4.619550 6.981637 215 V 4.765366 7.678395 216 V 4.819525 7.730625 217 V 4.863415 8.870430 218 V 4.993167 7.500498 219 V 5.022972 7.676165 220 V 5.087058 7.629452 221 V 5.101455 8.121244 222 V 5.295695 8.222248 223 V 5.369106 8.276101 224 V 5.384891 9.009370 225 V 23.626975 60.261827 226 V 23.999139 60.352321 227 V 24.011260 60.354737 228 V 24.083040 60.422127 229 V 24.110091 60.445159 230 V 24.140497 60.386933 231 V 35.709901 89.029145 Total kinetic energy from orbitals= 2.864547251848D+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: C6H7N aniline Cs Storage needed: 161127 in NPA, 214360 in NBO ( 104856508 available) GSVD: LWork= 24087 too small for GESVD, short by 33390 words or 33390 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99916 -10.02369 2 C 1 S Val( 2S) 0.94679 -0.15744 3 C 1 S Ryd( 3S) 0.00124 1.34616 4 C 1 S Ryd( 4S) 0.00010 1.88634 5 C 1 S Ryd( 5S) 0.00000 20.28994 6 C 1 px Val( 2p) 0.98595 -0.10161 7 C 1 px Ryd( 4p) 0.00098 0.51727 8 C 1 px Ryd( 3p) 0.00038 0.32296 9 C 1 px Ryd( 5p) 0.00002 2.76226 10 C 1 py Val( 2p) 1.08430 -0.04192 11 C 1 py Ryd( 4p) 0.00494 0.89392 12 C 1 py Ryd( 3p) 0.00038 0.48435 13 C 1 py Ryd( 5p) 0.00016 3.41648 14 C 1 pz Val( 2p) 1.14586 -0.04614 15 C 1 pz Ryd( 4p) 0.00665 1.02410 16 C 1 pz Ryd( 3p) 0.00028 0.39619 17 C 1 pz Ryd( 5p) 0.00009 3.44953 18 C 1 dxy Ryd( 3d) 0.00034 1.44650 19 C 1 dxy Ryd( 4d) 0.00013 3.02085 20 C 1 dxz Ryd( 3d) 0.00027 1.38549 21 C 1 dxz Ryd( 4d) 0.00010 2.95973 22 C 1 dyz Ryd( 3d) 0.00074 2.17056 23 C 1 dyz Ryd( 4d) 0.00070 3.55800 24 C 1 dx2y2 Ryd( 3d) 0.00129 2.07923 25 C 1 dx2y2 Ryd( 4d) 0.00015 3.35948 26 C 1 dz2 Ryd( 3d) 0.00084 1.90479 27 C 1 dz2 Ryd( 4d) 0.00046 3.45344 28 C 2 S Cor( 1S) 1.99914 -10.01498 29 C 2 S Val( 2S) 0.94558 -0.15194 30 C 2 S Ryd( 3S) 0.00128 1.00046 31 C 2 S Ryd( 4S) 0.00010 1.08010 32 C 2 S Ryd( 5S) 0.00001 21.54918 33 C 2 px Val( 2p) 1.04827 -0.09981 34 C 2 px Ryd( 4p) 0.00205 0.50007 35 C 2 px Ryd( 3p) 0.00037 0.33914 36 C 2 px Ryd( 5p) 0.00002 2.76060 37 C 2 py Val( 2p) 1.17119 -0.04534 38 C 2 py Ryd( 4p) 0.00667 1.08832 39 C 2 py Ryd( 3p) 0.00029 0.50985 40 C 2 py Ryd( 5p) 0.00006 3.36414 41 C 2 pz Val( 2p) 1.06084 -0.04111 42 C 2 pz Ryd( 4p) 0.00487 0.76441 43 C 2 pz Ryd( 3p) 0.00049 0.61240 44 C 2 pz Ryd( 5p) 0.00021 3.31728 45 C 2 dxy Ryd( 3d) 0.00033 1.40642 46 C 2 dxy Ryd( 4d) 0.00006 2.89967 47 C 2 dxz Ryd( 3d) 0.00014 1.50857 48 C 2 dxz Ryd( 4d) 0.00015 2.99756 49 C 2 dyz Ryd( 3d) 0.00080 2.09593 50 C 2 dyz Ryd( 4d) 0.00040 3.48220 51 C 2 dx2y2 Ryd( 3d) 0.00107 1.70929 52 C 2 dx2y2 Ryd( 4d) 0.00037 3.28133 53 C 2 dz2 Ryd( 3d) 0.00103 2.38417 54 C 2 dz2 Ryd( 4d) 0.00054 3.48736 55 C 3 S Cor( 1S) 1.99916 -10.02369 56 C 3 S Val( 2S) 0.94679 -0.15744 57 C 3 S Ryd( 3S) 0.00124 1.34616 58 C 3 S Ryd( 4S) 0.00010 1.88634 59 C 3 S Ryd( 5S) 0.00000 20.28994 60 C 3 px Val( 2p) 0.98595 -0.10161 61 C 3 px Ryd( 4p) 0.00098 0.51727 62 C 3 px Ryd( 3p) 0.00038 0.32296 63 C 3 px Ryd( 5p) 0.00002 2.76226 64 C 3 py Val( 2p) 1.08430 -0.04192 65 C 3 py Ryd( 4p) 0.00494 0.89392 66 C 3 py Ryd( 3p) 0.00038 0.48435 67 C 3 py Ryd( 5p) 0.00016 3.41648 68 C 3 pz Val( 2p) 1.14586 -0.04614 69 C 3 pz Ryd( 4p) 0.00665 1.02410 70 C 3 pz Ryd( 3p) 0.00028 0.39619 71 C 3 pz Ryd( 5p) 0.00009 3.44953 72 C 3 dxy Ryd( 3d) 0.00034 1.44650 73 C 3 dxy Ryd( 4d) 0.00013 3.02085 74 C 3 dxz Ryd( 3d) 0.00027 1.38549 75 C 3 dxz Ryd( 4d) 0.00010 2.95973 76 C 3 dyz Ryd( 3d) 0.00074 2.17056 77 C 3 dyz Ryd( 4d) 0.00070 3.55800 78 C 3 dx2y2 Ryd( 3d) 0.00129 2.07923 79 C 3 dx2y2 Ryd( 4d) 0.00015 3.35948 80 C 3 dz2 Ryd( 3d) 0.00084 1.90479 81 C 3 dz2 Ryd( 4d) 0.00046 3.45344 82 C 4 S Cor( 1S) 1.99904 -10.01939 83 C 4 S Val( 2S) 0.93772 -0.15338 84 C 4 S Ryd( 3S) 0.00156 0.94805 85 C 4 S Ryd( 4S) 0.00007 1.20064 86 C 4 S Ryd( 5S) 0.00002 21.56470 87 C 4 px Val( 2p) 1.06721 -0.10737 88 C 4 px Ryd( 4p) 0.00153 0.51932 89 C 4 px Ryd( 3p) 0.00045 0.34470 90 C 4 px Ryd( 5p) 0.00003 2.76389 91 C 4 py Val( 2p) 1.10052 -0.05252 92 C 4 py Ryd( 4p) 0.00499 0.98942 93 C 4 py Ryd( 3p) 0.00036 0.54372 94 C 4 py Ryd( 5p) 0.00015 3.32704 95 C 4 pz Val( 2p) 1.13005 -0.05140 96 C 4 pz Ryd( 4p) 0.00486 1.04825 97 C 4 pz Ryd( 3p) 0.00035 0.52291 98 C 4 pz Ryd( 5p) 0.00012 3.33380 99 C 4 dxy Ryd( 3d) 0.00024 1.32896 100 C 4 dxy Ryd( 4d) 0.00017 3.12194 101 C 4 dxz Ryd( 3d) 0.00043 1.28400 102 C 4 dxz Ryd( 4d) 0.00005 3.08455 103 C 4 dyz Ryd( 3d) 0.00089 2.07051 104 C 4 dyz Ryd( 4d) 0.00082 3.65208 105 C 4 dx2y2 Ryd( 3d) 0.00131 2.00802 106 C 4 dx2y2 Ryd( 4d) 0.00008 3.45610 107 C 4 dz2 Ryd( 3d) 0.00095 1.84250 108 C 4 dz2 Ryd( 4d) 0.00030 3.55624 109 C 5 S Cor( 1S) 1.99899 -10.07213 110 C 5 S Val( 2S) 0.84370 -0.12676 111 C 5 S Ryd( 3S) 0.00098 1.38639 112 C 5 S Ryd( 4S) 0.00012 4.06419 113 C 5 S Ryd( 5S) 0.00001 17.74749 114 C 5 px Val( 2p) 0.96759 -0.10503 115 C 5 px Ryd( 4p) 0.00106 0.60359 116 C 5 px Ryd( 3p) 0.00046 0.41309 117 C 5 px Ryd( 5p) 0.00006 2.63365 118 C 5 py Val( 2p) 0.90254 -0.04058 119 C 5 py Ryd( 4p) 0.00657 1.07898 120 C 5 py Ryd( 3p) 0.00028 0.59407 121 C 5 py Ryd( 5p) 0.00013 3.22771 122 C 5 pz Val( 2p) 1.10274 -0.06128 123 C 5 pz Ryd( 4p) 0.00411 1.17798 124 C 5 pz Ryd( 3p) 0.00052 0.45312 125 C 5 pz Ryd( 5p) 0.00015 3.15457 126 C 5 dxy Ryd( 3d) 0.00087 2.00126 127 C 5 dxy Ryd( 4d) 0.00020 2.59653 128 C 5 dxz Ryd( 3d) 0.00030 1.97836 129 C 5 dxz Ryd( 4d) 0.00010 2.63358 130 C 5 dyz Ryd( 3d) 0.00049 2.48063 131 C 5 dyz Ryd( 4d) 0.00091 3.42970 132 C 5 dx2y2 Ryd( 3d) 0.00083 2.16719 133 C 5 dx2y2 Ryd( 4d) 0.00034 3.04138 134 C 5 dz2 Ryd( 3d) 0.00078 2.58305 135 C 5 dz2 Ryd( 4d) 0.00115 3.19029 136 C 6 S Cor( 1S) 1.99904 -10.01939 137 C 6 S Val( 2S) 0.93772 -0.15338 138 C 6 S Ryd( 3S) 0.00156 0.94805 139 C 6 S Ryd( 4S) 0.00007 1.20064 140 C 6 S Ryd( 5S) 0.00002 21.56470 141 C 6 px Val( 2p) 1.06721 -0.10737 142 C 6 px Ryd( 4p) 0.00153 0.51932 143 C 6 px Ryd( 3p) 0.00045 0.34470 144 C 6 px Ryd( 5p) 0.00003 2.76389 145 C 6 py Val( 2p) 1.10052 -0.05252 146 C 6 py Ryd( 4p) 0.00499 0.98942 147 C 6 py Ryd( 3p) 0.00036 0.54372 148 C 6 py Ryd( 5p) 0.00015 3.32704 149 C 6 pz Val( 2p) 1.13005 -0.05140 150 C 6 pz Ryd( 4p) 0.00486 1.04825 151 C 6 pz Ryd( 3p) 0.00035 0.52291 152 C 6 pz Ryd( 5p) 0.00012 3.33380 153 C 6 dxy Ryd( 3d) 0.00024 1.32896 154 C 6 dxy Ryd( 4d) 0.00017 3.12194 155 C 6 dxz Ryd( 3d) 0.00043 1.28400 156 C 6 dxz Ryd( 4d) 0.00005 3.08455 157 C 6 dyz Ryd( 3d) 0.00089 2.07051 158 C 6 dyz Ryd( 4d) 0.00082 3.65208 159 C 6 dx2y2 Ryd( 3d) 0.00131 2.00802 160 C 6 dx2y2 Ryd( 4d) 0.00008 3.45610 161 C 6 dz2 Ryd( 3d) 0.00095 1.84250 162 C 6 dz2 Ryd( 4d) 0.00030 3.55624 163 H 7 S Val( 1S) 0.79875 0.04084 164 H 7 S Ryd( 2S) 0.00083 1.17928 165 H 7 S Ryd( 3S) 0.00014 1.85710 166 H 7 px Ryd( 2p) 0.00023 1.94901 167 H 7 py Ryd( 2p) 0.00015 2.66204 168 H 7 pz Ryd( 2p) 0.00035 2.81666 169 N 8 S Cor( 1S) 1.99942 -14.14939 170 N 8 S Val( 2S) 1.34245 -0.56206 171 N 8 S Ryd( 3S) 0.00027 1.11726 172 N 8 S Ryd( 4S) 0.00010 1.42621 173 N 8 S Ryd( 5S) 0.00000 35.15230 174 N 8 px Val( 2p) 1.76450 -0.24543 175 N 8 px Ryd( 3p) 0.00636 0.41213 176 N 8 px Ryd( 4p) 0.00007 0.66582 177 N 8 px Ryd( 5p) 0.00001 3.90233 178 N 8 py Val( 2p) 1.30297 -0.21946 179 N 8 py Ryd( 3p) 0.00245 0.52031 180 N 8 py Ryd( 4p) 0.00042 0.65495 181 N 8 py Ryd( 5p) 0.00006 4.46842 182 N 8 pz Val( 2p) 1.36303 -0.20671 183 N 8 pz Ryd( 3p) 0.00294 0.67788 184 N 8 pz Ryd( 4p) 0.00005 0.76345 185 N 8 pz Ryd( 5p) 0.00003 4.55034 186 N 8 dxy Ryd( 3d) 0.00168 1.35897 187 N 8 dxy Ryd( 4d) 0.00003 4.87784 188 N 8 dxz Ryd( 3d) 0.00366 1.41357 189 N 8 dxz Ryd( 4d) 0.00002 4.92019 190 N 8 dyz Ryd( 3d) 0.00044 1.59579 191 N 8 dyz Ryd( 4d) 0.00020 5.05364 192 N 8 dx2y2 Ryd( 3d) 0.00356 1.57080 193 N 8 dx2y2 Ryd( 4d) 0.00005 4.94514 194 N 8 dz2 Ryd( 3d) 0.00206 1.48895 195 N 8 dz2 Ryd( 4d) 0.00004 4.94360 196 H 9 S Val( 1S) 0.62658 0.07729 197 H 9 S Ryd( 2S) 0.00072 1.02397 198 H 9 S Ryd( 3S) 0.00022 1.93407 199 H 9 px Ryd( 2p) 0.00049 2.06479 200 H 9 py Ryd( 2p) 0.00020 2.25346 201 H 9 pz Ryd( 2p) 0.00022 2.63179 202 H 10 S Val( 1S) 0.62658 0.07729 203 H 10 S Ryd( 2S) 0.00072 1.02397 204 H 10 S Ryd( 3S) 0.00022 1.93407 205 H 10 px Ryd( 2p) 0.00049 2.06479 206 H 10 py Ryd( 2p) 0.00020 2.25346 207 H 10 pz Ryd( 2p) 0.00022 2.63179 208 H 11 S Val( 1S) 0.79875 0.04084 209 H 11 S Ryd( 2S) 0.00083 1.17928 210 H 11 S Ryd( 3S) 0.00014 1.85710 211 H 11 px Ryd( 2p) 0.00023 1.94901 212 H 11 py Ryd( 2p) 0.00015 2.66204 213 H 11 pz Ryd( 2p) 0.00035 2.81666 214 H 12 S Val( 1S) 0.79572 0.05248 215 H 12 S Ryd( 2S) 0.00056 1.02729 216 H 12 S Ryd( 3S) 0.00015 2.03942 217 H 12 px Ryd( 2p) 0.00020 1.92266 218 H 12 py Ryd( 2p) 0.00013 2.64742 219 H 12 pz Ryd( 2p) 0.00033 2.81110 220 H 13 S Val( 1S) 0.79436 0.05707 221 H 13 S Ryd( 2S) 0.00050 1.02587 222 H 13 S Ryd( 3S) 0.00015 2.03522 223 H 13 px Ryd( 2p) 0.00022 1.93133 224 H 13 py Ryd( 2p) 0.00041 2.90276 225 H 13 pz Ryd( 2p) 0.00005 2.55439 226 H 14 S Val( 1S) 0.79572 0.05248 227 H 14 S Ryd( 2S) 0.00056 1.02729 228 H 14 S Ryd( 3S) 0.00015 2.03942 229 H 14 px Ryd( 2p) 0.00020 1.92266 230 H 14 py Ryd( 2p) 0.00013 2.64742 231 H 14 pz Ryd( 2p) 0.00033 2.81110 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.18230 1.99916 4.16290 0.02024 6.18230 C 2 -0.24634 1.99914 4.22589 0.02131 6.24634 C 3 -0.18230 1.99916 4.16290 0.02024 6.18230 C 4 -0.25429 1.99904 4.23550 0.01975 6.25429 C 5 0.16400 1.99899 3.81657 0.02044 5.83600 C 6 -0.25429 1.99904 4.23550 0.01975 6.25429 H 7 0.19955 0.00000 0.79875 0.00171 0.80045 N 8 -0.79686 1.99942 5.77295 0.02449 7.79686 H 9 0.37157 0.00000 0.62658 0.00184 0.62843 H 10 0.37157 0.00000 0.62658 0.00184 0.62843 H 11 0.19955 0.00000 0.79875 0.00171 0.80045 H 12 0.20290 0.00000 0.79572 0.00138 0.79710 H 13 0.20431 0.00000 0.79436 0.00132 0.79569 H 14 0.20290 0.00000 0.79572 0.00138 0.79710 ======================================================================= * Total * 0.00000 13.99395 35.84866 0.15739 50.00000 Natural Population -------------------------------------------------------- Core 13.99395 ( 99.9568% of 14) Valence 35.84866 ( 99.5796% of 36) Natural Minimal Basis 49.84261 ( 99.6852% of 50) Natural Rydberg Basis 0.15739 ( 0.3148% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.22)4p( 0.01) C 2 [core]2S( 0.95)2p( 3.28)4p( 0.01) C 3 [core]2S( 0.95)2p( 3.22)4p( 0.01) C 4 [core]2S( 0.94)2p( 3.30)4p( 0.01) C 5 [core]2S( 0.84)2p( 2.97)4p( 0.01) C 6 [core]2S( 0.94)2p( 3.30)4p( 0.01) H 7 1S( 0.80) N 8 [core]2S( 1.34)2p( 4.43)3p( 0.01)3d( 0.01) H 9 1S( 0.63) H 10 1S( 0.63) H 11 1S( 0.80) H 12 1S( 0.80) H 13 1S( 0.79) H 14 1S( 0.80) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 46.81166 3.18834 7 15 0 3 3 4 0.45 2(2) 1.90 46.81166 3.18834 7 15 0 3 3 4 0.45 3(1) 1.80 46.75579 3.24421 7 14 0 4 3 3 0.45 4(2) 1.80 46.75579 3.24421 7 14 0 4 3 3 0.45 5(1) 1.70 48.03361 1.96639 7 16 0 2 1 3 0.43 6(2) 1.70 48.03361 1.96639 7 16 0 2 1 3 0.43 7(1) 1.60 48.58812 1.41188 7 17 0 1 0 3 0.45 8(2) 1.60 48.58812 1.41188 7 17 0 1 0 3 0.45 9(1) 1.50 48.58812 1.41188 7 17 0 1 0 3 0.45 10(2) 1.50 48.58812 1.41188 7 17 0 1 0 3 0.45 11(1) 1.60 48.58812 1.41188 7 17 0 1 0 3 0.45 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 13.99397 ( 99.957% of 14) Valence Lewis 34.59416 ( 96.095% of 36) ================== ============================ Total Lewis 48.58812 ( 97.176% of 50) ----------------------------------------------------- Valence non-Lewis 1.32145 ( 2.643% of 50) Rydberg non-Lewis 0.09043 ( 0.181% of 50) ================== ============================ Total non-Lewis 1.41188 ( 2.824% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97828) BD ( 1) C 1 - C 2 ( 50.19%) 0.7085* C 1 s( 36.09%)p 1.77( 63.80%)d 0.00( 0.11%) 0.0001 0.6006 -0.0122 0.0001 -0.0003 -0.0002 -0.0000 -0.0000 -0.0001 -0.4285 0.0436 0.0019 0.0012 -0.6725 -0.0039 0.0126 -0.0013 -0.0000 0.0000 -0.0001 0.0000 0.0117 0.0100 -0.0160 0.0056 0.0241 0.0006 ( 49.81%) 0.7057* C 2 s( 35.51%)p 1.81( 64.37%)d 0.00( 0.12%) 0.0001 0.5958 -0.0122 -0.0001 0.0003 -0.0004 -0.0000 -0.0000 0.0000 0.3786 0.0239 -0.0110 0.0022 0.7057 -0.0397 -0.0072 0.0007 0.0000 -0.0000 0.0000 -0.0000 0.0174 0.0084 -0.0211 0.0080 0.0172 0.0029 2. (1.67575) BD ( 2) C 1 - C 2 ( 47.62%) 0.6900* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0000 0.0004 -0.0002 0.0001 0.9996 0.0162 0.0162 0.0013 -0.0002 -0.0001 -0.0003 -0.0001 -0.0002 -0.0000 -0.0001 -0.0003 0.0005 -0.0024 -0.0142 -0.0074 0.0001 0.0001 -0.0000 -0.0000 -0.0001 0.0001 ( 52.38%) 0.7238* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 0.0000 0.0000 -0.0004 -0.0001 0.9995 0.0220 0.0164 0.0011 0.0003 -0.0001 -0.0002 -0.0001 0.0003 0.0001 0.0004 0.0000 0.0132 0.0046 0.0047 0.0048 0.0000 0.0000 0.0000 -0.0001 -0.0003 0.0002 3. (1.97684) BD ( 1) C 1 - C 6 ( 49.56%) 0.7040* C 1 s( 35.72%)p 1.80( 64.16%)d 0.00( 0.12%) 0.0001 0.5975 -0.0124 -0.0008 0.0002 0.0002 0.0000 -0.0000 0.0001 0.7992 -0.0201 -0.0129 0.0015 0.0243 -0.0412 0.0049 -0.0022 0.0001 -0.0001 -0.0001 0.0000 -0.0044 0.0014 -0.0314 -0.0016 -0.0011 -0.0118 ( 50.44%) 0.7102* C 6 s( 36.65%)p 1.73( 63.23%)d 0.00( 0.11%) -0.0001 0.6051 -0.0205 0.0002 -0.0001 0.0023 0.0001 -0.0002 -0.0001 -0.7938 0.0192 0.0108 -0.0014 0.0194 -0.0365 0.0055 -0.0017 -0.0002 0.0002 -0.0004 0.0001 0.0082 -0.0019 -0.0303 -0.0031 -0.0013 -0.0109 4. (1.97897) BD ( 1) C 1 - H 14 ( 60.19%) 0.7758* C 1 s( 28.07%)p 2.56( 71.89%)d 0.00( 0.05%) -0.0004 0.5294 0.0208 0.0004 0.0001 0.0001 0.0002 0.0000 0.0001 -0.4173 -0.0062 -0.0011 0.0008 0.7379 0.0157 0.0012 -0.0013 -0.0000 -0.0000 0.0002 -0.0001 -0.0147 -0.0085 -0.0018 -0.0010 0.0106 0.0071 ( 39.81%) 0.6310* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0010 -0.0000 0.0100 -0.0181 5. (1.97828) BD ( 1) C 2 - C 3 ( 49.81%) 0.7057* C 2 s( 35.51%)p 1.81( 64.37%)d 0.00( 0.12%) 0.0001 0.5958 -0.0122 -0.0001 0.0003 0.0001 0.0000 -0.0000 0.0000 0.3786 0.0239 -0.0110 0.0022 -0.7057 0.0397 0.0072 -0.0007 0.0000 -0.0000 -0.0000 0.0000 -0.0174 -0.0084 -0.0211 0.0080 0.0172 0.0029 ( 50.19%) 0.7085* C 3 s( 36.09%)p 1.77( 63.80%)d 0.00( 0.11%) 0.0001 0.6006 -0.0122 0.0001 -0.0003 0.0001 -0.0000 -0.0000 -0.0001 -0.4285 0.0436 0.0019 0.0012 0.6725 0.0039 -0.0126 0.0013 -0.0000 0.0001 0.0001 -0.0000 -0.0117 -0.0100 -0.0160 0.0056 0.0241 0.0006 6. (1.97932) BD ( 1) C 2 - H 13 ( 60.27%) 0.7764* C 2 s( 28.85%)p 2.46( 71.11%)d 0.00( 0.04%) 0.0004 -0.5367 -0.0203 -0.0002 0.0006 -0.0002 -0.0001 -0.0000 -0.0000 0.8431 0.0136 0.0002 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0136 0.0092 0.0105 0.0067 ( 39.73%) 0.6303* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0002 -0.0010 0.0000 -0.0208 0.0000 7. (1.97684) BD ( 1) C 3 - C 4 ( 49.56%) 0.7040* C 3 s( 35.72%)p 1.80( 64.16%)d 0.00( 0.12%) 0.0001 0.5975 -0.0124 -0.0008 0.0002 -0.0008 0.0000 -0.0000 0.0001 0.7992 -0.0201 -0.0129 0.0015 -0.0243 0.0412 -0.0049 0.0022 0.0001 -0.0001 0.0001 -0.0000 0.0044 -0.0014 -0.0314 -0.0016 -0.0011 -0.0118 ( 50.44%) 0.7102* C 4 s( 36.65%)p 1.73( 63.23%)d 0.00( 0.11%) -0.0001 0.6051 -0.0205 0.0002 -0.0001 -0.0000 0.0000 -0.0003 -0.0001 -0.7938 0.0192 0.0108 -0.0014 -0.0194 0.0365 -0.0055 0.0017 -0.0002 0.0002 0.0003 -0.0001 -0.0082 0.0019 -0.0303 -0.0031 -0.0013 -0.0109 8. (1.70741) BD ( 2) C 3 - C 4 ( 47.00%) 0.6855* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0001 0.0014 0.0005 0.0002 0.9995 0.0200 0.0182 0.0020 0.0011 0.0009 0.0008 -0.0003 0.0006 -0.0000 -0.0003 0.0001 0.0139 0.0072 0.0085 0.0006 0.0002 -0.0001 0.0004 -0.0003 -0.0005 0.0003 ( 53.00%) 0.7280* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0005 0.0019 0.0006 0.0000 0.9995 0.0193 0.0183 0.0016 0.0003 0.0025 0.0009 -0.0003 -0.0018 -0.0004 0.0003 -0.0002 -0.0091 -0.0078 0.0113 0.0005 -0.0000 0.0001 0.0011 -0.0006 -0.0005 0.0003 9. (1.97897) BD ( 1) C 3 - H 12 ( 60.19%) 0.7758* C 3 s( 28.07%)p 2.56( 71.89%)d 0.00( 0.05%) 0.0004 -0.5294 -0.0208 -0.0004 -0.0001 -0.0010 -0.0002 -0.0001 -0.0001 0.4173 0.0062 0.0011 -0.0008 0.7379 0.0157 0.0012 -0.0013 0.0000 0.0000 0.0001 -0.0001 -0.0147 -0.0085 0.0018 0.0010 -0.0106 -0.0071 ( 39.81%) 0.6310* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 -0.0010 0.0000 -0.0100 -0.0181 10. (1.97246) BD ( 1) C 4 - C 5 ( 48.94%) 0.6996* C 4 s( 34.93%)p 1.86( 64.93%)d 0.00( 0.14%) 0.0001 0.5910 -0.0035 0.0001 0.0017 0.0009 -0.0002 -0.0004 0.0000 0.4338 -0.0348 -0.0035 -0.0015 0.6780 0.0032 -0.0142 0.0033 0.0002 -0.0000 0.0002 -0.0001 0.0156 0.0102 -0.0180 0.0047 0.0259 0.0013 ( 51.06%) 0.7146* C 5 s( 35.91%)p 1.78( 64.04%)d 0.00( 0.05%) -0.0000 0.5992 0.0063 -0.0011 0.0001 0.0018 0.0005 -0.0001 -0.0003 -0.3742 -0.0234 0.0064 0.0007 -0.7069 0.0057 0.0077 0.0005 0.0004 -0.0000 0.0001 -0.0000 0.0121 -0.0088 -0.0068 -0.0044 0.0151 -0.0025 11. (1.97856) BD ( 1) C 4 - H 11 ( 60.03%) 0.7748* C 4 s( 28.28%)p 2.53( 71.68%)d 0.00( 0.04%) 0.0004 -0.5314 -0.0200 0.0006 0.0015 0.0017 -0.0013 -0.0006 -0.0002 -0.4230 -0.0138 0.0016 0.0018 0.7333 0.0008 0.0007 -0.0034 -0.0005 0.0004 0.0006 -0.0005 0.0093 0.0118 0.0066 -0.0008 -0.0108 -0.0064 ( 39.97%) 0.6322* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0012 -0.0009 -0.0005 0.0107 -0.0186 12. (1.97246) BD ( 1) C 5 - C 6 ( 51.06%) 0.7146* C 5 s( 35.91%)p 1.78( 64.04%)d 0.00( 0.05%) -0.0000 0.5992 0.0063 -0.0011 0.0001 0.0035 0.0005 -0.0000 -0.0003 -0.3742 -0.0234 0.0064 0.0007 0.7069 -0.0057 -0.0077 -0.0005 0.0004 -0.0000 -0.0002 0.0001 -0.0121 0.0088 -0.0068 -0.0043 0.0151 -0.0025 ( 48.94%) 0.6996* C 6 s( 34.93%)p 1.86( 64.94%)d 0.00( 0.14%) 0.0001 0.5910 -0.0035 0.0001 0.0017 0.0043 -0.0001 -0.0004 0.0000 0.4338 -0.0348 -0.0035 -0.0015 -0.6780 -0.0032 0.0142 -0.0033 0.0001 -0.0001 -0.0003 0.0001 -0.0156 -0.0102 -0.0180 0.0047 0.0259 0.0013 13. (1.63581) BD ( 2) C 5 - C 6 ( 45.96%) 0.6779* C 5 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0072 0.0056 -0.0002 0.0002 0.9993 0.0176 0.0170 0.0059 0.0182 0.0054 -0.0016 0.0010 -0.0012 0.0018 0.0016 0.0008 -0.0158 -0.0001 0.0081 -0.0043 0.0002 0.0003 0.0018 0.0020 -0.0017 -0.0018 ( 54.04%) 0.7351* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 -0.0011 0.0036 0.0008 0.0002 0.9994 0.0208 0.0187 0.0030 0.0022 0.0020 0.0012 -0.0005 0.0065 -0.0014 -0.0011 0.0003 -0.0011 0.0003 -0.0178 -0.0038 -0.0002 -0.0001 0.0020 -0.0012 -0.0000 -0.0003 14. (1.99161) BD ( 1) C 5 - N 8 ( 40.35%) 0.6352* C 5 s( 27.93%)p 2.58( 71.99%)d 0.00( 0.08%) -0.0001 0.5281 -0.0195 0.0028 -0.0004 -0.0190 0.0060 -0.0007 0.0016 0.8475 -0.0348 -0.0064 -0.0038 0.0000 -0.0000 -0.0000 -0.0000 -0.0006 0.0034 -0.0001 0.0000 -0.0000 -0.0000 -0.0238 0.0051 -0.0030 0.0154 ( 59.65%) 0.7723* N 8 s( 37.45%)p 1.66( 62.35%)d 0.01( 0.21%) 0.0001 0.6119 0.0049 -0.0055 -0.0001 0.0254 0.0016 -0.0038 -0.0018 -0.7888 0.0182 0.0141 -0.0015 -0.0000 0.0000 0.0000 -0.0000 -0.0152 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0410 -0.0015 -0.0123 -0.0032 15. (1.97854) BD ( 1) C 6 - H 7 ( 60.03%) 0.7748* C 6 s( 28.28%)p 2.53( 71.68%)d 0.00( 0.04%) -0.0004 0.5314 0.0200 -0.0006 -0.0015 -0.0052 0.0012 0.0006 0.0002 0.4230 0.0138 -0.0016 -0.0018 0.7332 0.0008 0.0007 -0.0034 0.0005 -0.0004 0.0007 -0.0005 0.0093 0.0118 -0.0066 0.0008 0.0108 0.0064 ( 39.97%) 0.6322* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0012 0.0009 0.0005 -0.0107 -0.0186 16. (1.98747) BD ( 1) N 8 - H 9 ( 68.72%) 0.8290* N 8 s( 25.33%)p 2.94( 74.46%)d 0.01( 0.21%) -0.0003 0.5033 -0.0031 0.0032 -0.0001 0.2943 -0.0003 0.0016 -0.0009 0.3984 -0.0257 0.0044 -0.0006 -0.7059 0.0154 0.0005 0.0003 0.0159 0.0004 -0.0360 0.0001 -0.0089 -0.0062 0.0046 0.0005 0.0200 0.0019 ( 31.28%) 0.5593* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0024 0.0004 -0.0092 -0.0063 0.0155 17. (1.98747) BD ( 1) N 8 - H 10 ( 68.72%) 0.8290* N 8 s( 25.33%)p 2.94( 74.46%)d 0.01( 0.21%) -0.0003 0.5033 -0.0031 0.0032 -0.0001 0.2943 -0.0003 0.0016 -0.0009 0.3984 -0.0257 0.0044 -0.0006 0.7059 -0.0154 -0.0005 -0.0003 0.0159 0.0004 0.0360 -0.0001 0.0089 0.0062 0.0046 0.0005 0.0200 0.0019 ( 31.28%) 0.5593* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0024 0.0004 -0.0092 -0.0063 -0.0155 18. (1.99916) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 19. (1.99914) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 20. (1.99916) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 21. (1.99904) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 22. (1.99899) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 23. (1.99904) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0003 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 24. (1.99942) CR ( 1) N 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -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 0.0000 -0.0000 0.0000 0.0000 25. (1.85913) LP ( 1) N 8 s( 11.70%)p 7.53( 88.16%)d 0.01( 0.14%) 0.0004 0.3421 0.0007 -0.0009 0.0004 -0.9074 -0.0456 -0.0037 -0.0008 0.2370 0.0052 0.0049 -0.0015 -0.0000 0.0000 0.0000 0.0000 0.0165 -0.0009 -0.0000 0.0000 -0.0000 -0.0000 -0.0265 0.0045 0.0191 -0.0023 26. (0.00655) RY*( 1) C 1 s( 0.36%)p99.99( 90.01%)d26.92( 9.63%) -0.0000 0.0216 -0.0382 0.0404 -0.0043 -0.0001 0.0044 0.0005 0.0022 0.0194 -0.4219 0.0592 -0.0365 -0.0268 0.8442 -0.0547 0.0235 0.0008 -0.0027 -0.0005 -0.0001 0.0825 -0.2459 -0.0530 0.0847 -0.0322 0.1344 27. (0.00231) RY*( 2) C 1 s( 0.36%)p99.99( 99.03%)d 1.73( 0.62%) -0.0000 -0.0004 0.0590 0.0019 -0.0088 0.0001 -0.0020 0.0003 -0.0019 0.0435 0.8567 -0.0962 -0.1946 0.0210 0.4411 -0.0566 -0.0954 0.0068 0.0069 0.0032 0.0038 -0.0440 0.0473 -0.0049 0.0033 -0.0396 0.0162 28. (0.00082) RY*( 3) C 1 s( 0.04%)p99.99( 72.22%)d99.99( 27.74%) -0.0000 0.0007 0.0205 0.0048 0.0017 0.0103 -0.8067 -0.2426 -0.1072 0.0001 0.0038 -0.0084 0.0072 -0.0002 -0.0017 -0.0244 0.0134 0.0168 -0.2372 -0.4657 0.0519 0.0256 -0.0213 0.0049 -0.0073 -0.0037 -0.0057 29. (0.00068) RY*( 4) C 1 s( 43.26%)p 0.32( 13.94%)d 0.99( 42.80%) -0.0000 0.0085 0.6561 -0.0401 0.0212 -0.0003 0.0274 0.0090 0.0050 0.0027 0.0330 -0.2421 0.0535 -0.0133 -0.0824 -0.1808 0.1905 0.0373 0.0279 0.0331 0.0115 0.4680 -0.3888 0.0670 -0.1624 -0.1354 -0.0723 30. (0.00057) RY*( 5) C 1 s( 9.06%)p 3.47( 31.46%)d 6.56( 59.48%) -0.0000 0.0035 0.2940 -0.0603 -0.0229 0.0028 -0.0552 -0.0124 -0.0035 0.0043 0.0130 0.4467 -0.2082 -0.0027 -0.0980 0.2420 0.0045 0.2836 0.1468 0.0328 0.1488 0.0488 0.1165 -0.1560 0.2420 -0.3698 0.4838 31. (0.00050) RY*( 6) C 1 s( 1.88%)p 2.05( 3.86%)d50.08( 94.26%) -0.0000 0.0000 -0.0901 0.1029 0.0103 0.0064 -0.0993 -0.0213 0.0155 0.0003 -0.0155 -0.1057 0.0911 -0.0012 0.0523 -0.0658 0.0349 0.7455 0.3563 0.0722 0.3888 -0.1051 -0.0178 0.1069 -0.1216 0.1620 -0.1989 32. (0.00022) RY*( 7) C 1 s( 46.67%)p 0.28( 13.15%)d 0.86( 40.18%) -0.0000 -0.0019 0.5295 0.4272 -0.0616 -0.0016 0.0489 -0.0186 0.0158 0.0066 -0.1115 0.0027 -0.0548 -0.0169 0.1315 0.0648 0.3020 -0.0601 -0.0857 -0.0500 -0.0297 -0.3939 0.4140 -0.0774 -0.0348 0.1460 -0.1802 33. (0.00012) RY*( 8) C 1 s( 24.47%)p 0.20( 4.90%)d 2.89( 70.63%) 0.0000 -0.0220 -0.1720 0.4617 0.0379 0.0021 -0.0882 0.0579 -0.0457 -0.0117 0.0610 -0.0706 0.1042 0.0250 -0.0200 0.1214 -0.0189 -0.0391 0.1324 0.0735 0.0063 0.4974 0.1223 -0.6192 0.1257 0.0404 -0.1362 34. (0.00007) RY*( 9) C 1 s( 2.57%)p15.31( 39.35%)d22.61( 58.08%) 35. (0.00005) RY*(10) C 1 s( 27.11%)p 1.48( 40.15%)d 1.21( 32.74%) 36. (0.00004) RY*(11) C 1 s( 5.23%)p 5.45( 28.50%)d12.66( 66.26%) 37. (0.00004) RY*(12) C 1 s( 0.77%)p99.99( 91.40%)d10.18( 7.83%) 38. (0.00000) RY*(13) C 1 s( 3.32%)p14.07( 46.65%)d15.09( 50.04%) 39. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 82.84%)d 0.21( 17.16%) 40. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 8.31%)d11.03( 91.68%) 41. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 42. (0.00001) RY*(17) C 1 s( 23.01%)p 0.63( 14.53%)d 2.71( 62.46%) 43. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 97.53%)d 0.03( 2.46%) 44. (0.00000) RY*(19) C 1 s( 97.00%)p 0.02( 1.76%)d 0.01( 1.24%) 45. (0.00000) RY*(20) C 1 s( 1.16%)p 7.34( 8.50%)d78.08( 90.35%) 46. (0.00001) RY*(21) C 1 s( 0.94%)p41.58( 38.96%)d64.14( 60.10%) 47. (0.00001) RY*(22) C 1 s( 12.91%)p 5.63( 72.63%)d 1.12( 14.46%) 48. (0.00643) RY*( 1) C 2 s( 1.47%)p61.11( 90.01%)d 5.78( 8.52%) 0.0000 -0.0207 0.1159 -0.0164 0.0247 0.0002 -0.0079 -0.0014 -0.0008 -0.0282 0.9435 -0.0896 0.0333 0.0000 0.0000 0.0000 0.0000 0.0017 -0.0004 0.0002 0.0002 0.0000 -0.0000 -0.0017 0.1329 -0.0585 0.2531 49. (0.00219) RY*( 2) C 2 s( 0.00%)p 1.00( 99.47%)d 0.01( 0.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0005 -0.0001 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0510 0.9514 -0.1762 -0.2364 0.0002 -0.0001 -0.0003 0.0018 0.0578 -0.0447 0.0000 -0.0000 0.0000 -0.0000 50. (0.00159) RY*( 3) C 2 s( 0.49%)p99.99( 83.97%)d31.54( 15.54%) -0.0000 0.0007 0.0437 0.0526 0.0160 0.0182 -0.8924 -0.1729 -0.1110 0.0010 -0.0046 0.0272 0.0066 0.0000 -0.0001 0.0031 0.0001 0.3664 -0.1354 0.0261 0.0265 0.0003 -0.0005 0.0151 -0.0062 0.0300 -0.0137 51. (0.00071) RY*( 4) C 2 s( 0.00%)p 1.00( 51.07%)d 0.96( 48.93%) -0.0000 0.0000 0.0008 0.0002 0.0001 0.0005 -0.0030 -0.0006 -0.0004 0.0000 0.0000 0.0001 -0.0001 -0.0051 0.0080 -0.6433 0.3112 0.0012 -0.0005 -0.0188 -0.0226 -0.3457 0.6073 0.0003 -0.0002 0.0005 -0.0003 52. (0.00064) RY*( 5) C 2 s( 48.33%)p 0.05( 2.36%)d 1.02( 49.31%) -0.0000 0.0065 0.6910 -0.0747 0.0134 -0.0008 0.0452 0.0089 0.0055 0.0124 0.0564 0.0037 -0.1347 0.0000 -0.0000 0.0005 -0.0004 -0.0196 0.0074 -0.0022 -0.0022 0.0004 -0.0007 0.3384 -0.2284 0.5020 -0.2720 53. (0.00033) RY*( 6) C 2 s( 0.00%)p 1.00( 0.30%)d99.99( 99.69%) 0.0000 -0.0000 0.0004 0.0039 0.0008 0.0074 -0.0333 -0.0063 -0.0043 0.0000 -0.0005 0.0010 0.0008 -0.0011 -0.0147 -0.0239 -0.0320 0.0133 -0.0047 -0.6994 -0.7107 0.0242 -0.0433 -0.0011 0.0013 -0.0003 0.0012 54. (0.00020) RY*( 7) C 2 s( 56.29%)p 0.18( 9.89%)d 0.60( 33.82%) -0.0000 0.0004 0.5624 0.4948 -0.0416 -0.0004 0.0213 0.0053 -0.0011 0.0177 -0.2258 -0.1389 -0.1667 0.0000 0.0000 0.0001 0.0001 -0.0204 0.0102 0.0014 0.0014 -0.0000 0.0001 -0.2347 0.2484 -0.2268 0.4117 55. (0.00012) RY*( 8) C 2 s( 33.85%)p 0.09( 2.94%)d 1.87( 63.20%) 0.0000 -0.0222 -0.2739 0.5067 0.0789 0.0002 0.0250 0.0009 0.0001 -0.0288 0.0462 -0.0298 0.1580 0.0000 0.0000 0.0001 0.0000 -0.0249 0.0128 0.0008 0.0008 -0.0000 0.0000 -0.2221 0.2157 0.7317 -0.0028 56. (0.00005) RY*( 9) C 2 s( 13.38%)p 5.87( 78.55%)d 0.60( 8.06%) 57. (0.00006) RY*(10) C 2 s( 0.00%)p 1.00( 78.88%)d 0.27( 21.12%) 58. (0.00003) RY*(11) C 2 s( 26.45%)p 0.76( 20.04%)d 2.02( 53.51%) 59. (0.00001) RY*(12) C 2 s( 0.00%)p 1.00( 28.89%)d 2.46( 71.11%) 60. (0.00000) RY*(13) C 2 s( 0.06%)p99.99( 13.99%)d99.99( 85.96%) 61. (0.00000) RY*(14) C 2 s( 0.02%)p84.59( 1.63%)d99.99( 98.35%) 62. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 63. (0.00000) RY*(16) C 2 s( 9.90%)p 6.72( 66.53%)d 2.38( 23.57%) 64. (0.00001) RY*(17) C 2 s( 0.00%)p 1.00( 41.45%)d 1.41( 58.55%) 65. (0.00000) RY*(18) C 2 s( 0.01%)p 1.00( 99.98%)d 0.00( 0.01%) 66. (0.00000) RY*(19) C 2 s( 84.32%)p 0.18( 14.90%)d 0.01( 0.77%) 67. (0.00000) RY*(20) C 2 s( 3.48%)p 1.96( 6.83%)d25.74( 89.69%) 68. (0.00000) RY*(21) C 2 s( 0.01%)p 1.00( 99.98%)d 0.00( 0.01%) 69. (0.00000) RY*(22) C 2 s( 22.06%)p 0.38( 8.37%)d 3.15( 69.57%) 70. (0.00655) RY*( 1) C 3 s( 0.36%)p99.99( 90.01%)d26.92( 9.63%) -0.0000 0.0216 -0.0382 0.0404 -0.0043 0.0003 0.0046 0.0005 0.0022 0.0194 -0.4219 0.0592 -0.0365 0.0268 -0.8441 0.0547 -0.0234 0.0006 -0.0028 0.0005 0.0003 -0.0825 0.2459 -0.0530 0.0847 -0.0322 0.1344 71. (0.00231) RY*( 2) C 3 s( 0.36%)p99.99( 99.02%)d 1.73( 0.62%) 0.0000 -0.0004 0.0591 0.0020 -0.0088 -0.0009 -0.0039 -0.0002 -0.0022 0.0435 0.8567 -0.0961 -0.1946 -0.0210 -0.4411 0.0566 0.0953 0.0079 0.0071 -0.0024 -0.0046 0.0440 -0.0472 -0.0049 0.0033 -0.0396 0.0163 72. (0.00078) RY*( 3) C 3 s( 0.53%)p99.99( 72.79%)d50.77( 26.68%) -0.0000 0.0015 0.0712 0.0131 0.0028 0.0153 -0.8117 -0.2384 -0.1029 0.0007 0.0025 0.0094 0.0041 0.0014 0.0095 0.0194 -0.0290 0.1960 -0.1370 0.4300 -0.1448 -0.0408 0.0351 0.0104 -0.0112 -0.0235 0.0086 73. (0.00068) RY*( 4) C 3 s( 42.75%)p 0.34( 14.53%)d 1.00( 42.72%) -0.0000 0.0084 0.6522 -0.0411 0.0212 -0.0025 0.0740 0.0227 0.0107 0.0027 0.0329 -0.2447 0.0539 0.0133 0.0818 0.1809 -0.1890 0.0207 0.0330 -0.0568 -0.0004 -0.4667 0.3878 0.0667 -0.1626 -0.1332 -0.0743 74. (0.00057) RY*( 5) C 3 s( 7.86%)p 3.57( 28.05%)d 8.15( 64.08%) -0.0000 0.0034 0.2757 -0.0465 -0.0210 -0.0083 0.0490 0.0212 0.0137 0.0042 0.0098 0.4232 -0.1925 0.0028 0.0895 -0.2305 -0.0076 0.3762 0.2290 -0.1113 -0.1913 -0.0335 -0.1122 -0.1389 0.2208 -0.3407 0.4474 75. (0.00051) RY*( 6) C 3 s( 3.06%)p 2.13( 6.52%)d29.50( 90.41%) -0.0000 0.0006 0.1374 -0.1076 -0.0138 0.0117 -0.0525 -0.0258 -0.0333 0.0005 0.0183 0.1743 -0.1209 -0.0007 0.0659 -0.0998 0.0300 -0.6736 -0.3677 0.1494 0.3444 -0.1103 -0.0349 -0.1280 0.1564 -0.2168 0.2703 76. (0.00022) RY*( 7) C 3 s( 46.71%)p 0.28( 13.13%)d 0.86( 40.16%) -0.0000 -0.0019 0.5297 0.4275 -0.0616 -0.0005 0.0442 -0.0205 0.0155 0.0066 -0.1114 0.0030 -0.0546 0.0169 -0.1316 -0.0649 -0.3024 -0.0552 -0.0857 0.0527 0.0271 0.3944 -0.4138 -0.0769 -0.0350 0.1460 -0.1802 77. (0.00012) RY*( 8) C 3 s( 24.43%)p 0.20( 4.89%)d 2.89( 70.68%) 0.0000 -0.0220 -0.1715 0.4615 0.0379 0.0015 -0.0869 0.0593 -0.0460 -0.0117 0.0607 -0.0708 0.1039 -0.0250 0.0199 -0.1211 0.0191 -0.0424 0.1332 -0.0752 -0.0048 -0.4970 -0.1228 -0.6192 0.1257 0.0406 -0.1364 78. (0.00007) RY*( 9) C 3 s( 2.61%)p14.91( 38.96%)d22.37( 58.43%) 79. (0.00005) RY*(10) C 3 s( 27.11%)p 1.48( 40.17%)d 1.21( 32.72%) 80. (0.00004) RY*(11) C 3 s( 5.24%)p 5.44( 28.50%)d12.65( 66.26%) 81. (0.00004) RY*(12) C 3 s( 0.77%)p99.99( 91.39%)d10.19( 7.84%) 82. (0.00000) RY*(13) C 3 s( 3.31%)p14.09( 46.65%)d15.11( 50.03%) 83. (0.00000) RY*(14) C 3 s( 0.00%)p 1.00( 82.93%)d 0.21( 17.07%) 84. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 8.27%)d11.09( 91.73%) 85. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 86. (0.00001) RY*(17) C 3 s( 23.00%)p 0.63( 14.53%)d 2.72( 62.46%) 87. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 97.52%)d 0.03( 2.48%) 88. (0.00000) RY*(19) C 3 s( 96.99%)p 0.02( 1.92%)d 0.01( 1.09%) 89. (0.00000) RY*(20) C 3 s( 1.16%)p 7.35( 8.50%)d78.05( 90.34%) 90. (0.00001) RY*(21) C 3 s( 0.91%)p42.78( 38.94%)d66.08( 60.15%) 91. (0.00001) RY*(22) C 3 s( 12.95%)p 5.59( 72.45%)d 1.13( 14.60%) 92. (0.00581) RY*( 1) C 4 s( 0.16%)p99.99( 88.57%)d71.60( 11.27%) 0.0000 0.0184 0.0348 0.0027 -0.0045 -0.0024 0.0273 -0.0059 0.0064 -0.0063 0.6222 0.0255 -0.0392 0.0266 -0.6934 0.1086 -0.0467 -0.0090 0.0020 0.0082 -0.0088 0.1284 -0.2767 -0.0551 0.0631 -0.0391 0.1044 93. (0.00233) RY*( 2) C 4 s( 1.72%)p56.24( 96.58%)d 0.99( 1.70%) -0.0000 -0.0115 0.1271 0.0106 0.0276 -0.0026 0.0544 -0.0252 0.0096 0.0291 0.7136 -0.1770 -0.1484 0.0239 0.6202 -0.1129 -0.0264 -0.0003 0.0218 0.0379 -0.0154 -0.0005 0.0684 0.0456 0.0101 -0.0453 0.0772 94. (0.00108) RY*( 3) C 4 s( 26.40%)p 1.69( 44.53%)d 1.10( 29.06%) 0.0000 0.0027 0.5131 0.0114 0.0255 -0.0113 0.6185 0.0910 0.0742 -0.0141 -0.1660 0.0638 0.1011 0.0022 0.0779 0.0255 0.0096 0.1663 0.0448 -0.1028 0.0542 0.3693 -0.1760 -0.0783 0.0209 -0.2335 0.1378 95. (0.00102) RY*( 4) C 4 s( 27.44%)p 1.80( 49.31%)d 0.85( 23.25%) 0.0000 0.0035 0.5228 0.0129 0.0297 0.0110 -0.6622 -0.1450 -0.0614 -0.0154 -0.1034 -0.0671 0.1021 0.0019 0.0516 0.0295 -0.0134 -0.1806 0.0243 0.2215 -0.0765 0.3090 -0.1295 -0.0476 0.0273 -0.1213 0.1204 96. (0.00041) RY*( 5) C 4 s( 8.64%)p 3.52( 30.40%)d 7.06( 60.96%) 0.0000 0.0010 0.2655 0.1255 -0.0116 -0.0009 -0.0352 0.1565 -0.0916 -0.0171 0.0237 -0.3830 0.2339 0.0008 -0.1511 -0.2011 0.0655 -0.1263 -0.4357 -0.5099 -0.0036 -0.1489 0.2718 -0.0011 0.0977 0.1386 0.1380 97. (0.00037) RY*( 6) C 4 s( 8.03%)p 2.60( 20.87%)d 8.86( 71.11%) 0.0000 0.0021 0.2468 0.1380 0.0176 0.0005 0.1029 -0.0974 0.1113 -0.0144 0.0162 -0.2458 0.1962 0.0015 -0.2057 -0.1056 0.1528 0.2120 0.4863 0.3992 0.0825 -0.2932 0.3777 0.0115 0.0710 0.1482 0.0881 98. (0.00028) RY*( 7) C 4 s( 1.16%)p22.14( 25.72%)d62.93( 73.12%) 0.0000 0.0054 0.1021 -0.0216 -0.0264 0.0063 -0.2561 0.3204 -0.0730 -0.0096 -0.0012 -0.1225 -0.0736 0.0032 0.0231 0.0967 -0.2307 0.6488 0.0398 -0.1237 0.3374 0.0611 -0.1633 0.2491 -0.1069 0.2510 -0.1125 99. (0.00014) RY*( 8) C 4 s( 28.69%)p 1.16( 33.27%)d 1.33( 38.05%) 0.0000 -0.0112 -0.2534 0.4709 -0.0286 0.0008 0.0728 -0.0676 0.0550 -0.0048 -0.0886 -0.3834 -0.1447 -0.0221 -0.0108 -0.0944 -0.3667 -0.1282 0.1550 0.0020 0.0068 0.4792 0.0503 -0.2314 0.0332 0.2260 -0.0457 100. (0.00015) RY*( 9) C 4 s( 11.72%)p 2.87( 33.67%)d 4.66( 54.61%) 0.0000 0.0160 0.3123 -0.1391 -0.0056 -0.0038 0.1846 -0.1634 0.0792 -0.0179 -0.0679 -0.0828 -0.2352 0.0094 -0.0547 0.2400 -0.3766 -0.3833 0.0857 -0.0493 -0.1218 -0.1848 -0.0461 0.4704 -0.1413 0.2924 -0.1073 101. (0.00006) RY*(10) C 4 s( 26.72%)p 2.29( 61.27%)d 0.45( 12.01%) 102. (0.00004) RY*(11) C 4 s( 19.54%)p 0.76( 14.84%)d 3.36( 65.62%) 103. (0.00003) RY*(12) C 4 s( 2.15%)p35.63( 76.75%)d 9.79( 21.10%) 104. (0.00003) RY*(13) C 4 s( 15.96%)p 2.65( 42.29%)d 2.62( 41.75%) 105. (0.00002) RY*(14) C 4 s( 5.54%)p 2.04( 11.28%)d15.02( 83.18%) 106. (0.00000) RY*(15) C 4 s( 0.10%)p99.99( 33.05%)d99.99( 66.85%) 107. (0.00000) RY*(16) C 4 s( 0.47%)p 9.80( 4.57%)d99.99( 94.96%) 108. (0.00000) RY*(17) C 4 s( 0.57%)p99.99( 77.80%)d38.09( 21.63%) 109. (0.00000) RY*(18) C 4 s( 0.10%)p99.99( 96.87%)d31.85( 3.03%) 110. (0.00000) RY*(19) C 4 s( 87.33%)p 0.09( 7.94%)d 0.05( 4.73%) 111. (0.00000) RY*(20) C 4 s( 1.15%)p 9.53( 10.95%)d76.45( 87.90%) 112. (0.00001) RY*(21) C 4 s( 24.16%)p 1.09( 26.36%)d 2.05( 49.48%) 113. (0.00000) RY*(22) C 4 s( 2.41%)p 5.51( 13.28%)d34.98( 84.31%) 114. (0.00512) RY*( 1) C 5 s( 1.02%)p85.81( 87.62%)d11.12( 11.36%) -0.0000 -0.0382 0.0867 0.0341 0.0086 0.0020 0.1222 -0.0058 0.0092 -0.0038 -0.9278 -0.0156 0.0006 0.0000 0.0026 0.0000 0.0001 0.0051 0.0564 0.0020 -0.0012 -0.0001 0.0005 0.1582 -0.0242 -0.0292 -0.2896 115. (0.00442) RY*( 2) C 5 s( 0.00%)p 1.00( 94.07%)d 0.06( 5.93%) 0.0000 0.0001 -0.0001 0.0002 -0.0001 -0.0016 -0.0011 -0.0012 -0.0003 -0.0000 0.0025 0.0002 -0.0005 0.0018 0.9536 -0.1701 -0.0491 -0.0034 0.0004 -0.0124 -0.0481 -0.0708 0.2276 -0.0007 -0.0005 -0.0005 0.0003 116. (0.00163) RY*( 3) C 5 s( 13.93%)p 2.85( 39.69%)d 3.33( 46.38%) 0.0000 0.0206 0.3493 0.1284 -0.0198 0.0021 -0.5005 -0.0741 -0.0706 0.0192 0.1562 0.2579 -0.2111 0.0001 0.0000 0.0072 0.0014 -0.2254 -0.1351 0.0220 -0.0111 0.0003 -0.0033 0.1855 0.0773 -0.2961 -0.5158 117. (0.00111) RY*( 4) C 5 s( 6.94%)p 1.20( 8.31%)d12.21( 84.75%) -0.0000 0.0054 0.2620 -0.0225 0.0149 0.0095 -0.1674 0.2071 0.0031 0.0109 -0.0036 -0.0008 0.0788 -0.0016 -0.0233 -0.0699 0.0171 0.7307 -0.2734 -0.0921 0.0416 0.0131 0.0708 0.2753 0.3426 0.1559 0.0774 118. (0.00102) RY*( 5) C 5 s( 0.11%)p99.99( 41.70%)d99.99( 58.19%) -0.0000 0.0004 0.0331 -0.0035 0.0023 -0.0005 -0.0176 0.0200 -0.0002 0.0011 -0.0030 -0.0063 0.0110 0.0136 0.2435 0.5279 -0.2793 0.0744 -0.0287 0.0840 0.0188 -0.1753 -0.7304 0.0328 0.0435 0.0244 0.0207 119. (0.00075) RY*( 6) C 5 s( 22.94%)p 0.38( 8.71%)d 2.98( 68.34%) -0.0000 -0.0007 0.4777 0.0136 0.0320 -0.0074 -0.0412 -0.1540 -0.0302 0.0043 -0.0611 -0.2375 0.0145 -0.0001 -0.0059 0.0022 0.0184 -0.4608 0.1013 0.0808 -0.0437 0.0094 0.0227 0.2506 0.3754 0.2489 0.4314 120. (0.00046) RY*( 7) C 5 s( 0.95%)p 5.19( 4.92%)d99.18( 94.13%) 0.0000 0.0030 0.0945 0.0234 0.0030 0.0041 0.1174 0.0033 0.0228 0.0017 0.0433 -0.0156 -0.0306 -0.0014 0.0043 -0.1121 -0.1387 -0.1039 0.0995 -0.8400 0.4422 -0.0711 -0.1076 0.0331 0.0142 -0.0271 -0.0275 121. (0.00039) RY*( 8) C 5 s( 12.67%)p 4.46( 56.55%)d 2.43( 30.78%) 0.0000 0.0179 0.3410 0.0999 0.0138 -0.0206 0.6445 0.2145 0.1493 0.0099 0.2659 -0.0148 -0.0960 0.0003 0.0006 0.0221 0.0242 0.1037 0.3594 0.1530 -0.0802 0.0130 0.0172 0.1878 0.0483 -0.1454 -0.2808 122. (0.00015) RY*( 9) C 5 s( 57.10%)p 0.12( 6.75%)d 0.63( 36.14%) -0.0000 -0.0130 0.6054 -0.4086 -0.1933 -0.0010 -0.0273 0.0675 0.0311 0.0082 -0.0820 0.2041 0.1132 0.0000 0.0002 0.0007 0.0002 0.0678 -0.0006 0.0044 -0.0020 0.0013 0.0003 -0.4681 -0.3337 -0.0650 0.1486 123. (0.00013) RY*(10) C 5 s( 0.00%)p 1.00( 18.32%)d 4.46( 81.68%) 0.0000 0.0000 0.0008 -0.0004 -0.0002 -0.0001 0.0004 0.0004 0.0001 0.0000 0.0002 0.0001 0.0004 -0.0153 -0.0571 0.0241 0.4232 0.0011 -0.0001 -0.1042 -0.1922 -0.8764 0.0299 -0.0003 -0.0005 0.0001 -0.0002 124. (0.00009) RY*(11) C 5 s( 37.90%)p 0.34( 12.87%)d 1.30( 49.23%) 125. (0.00005) RY*(12) C 5 s( 9.94%)p 5.25( 52.20%)d 3.81( 37.86%) 126. (0.00005) RY*(13) C 5 s( 21.19%)p 1.93( 40.94%)d 1.79( 37.87%) 127. (0.00003) RY*(14) C 5 s( 0.00%)p 1.00( 74.47%)d 0.34( 25.53%) 128. (0.00000) RY*(15) C 5 s( 12.27%)p 5.95( 73.04%)d 1.20( 14.69%) 129. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 1.39%)d71.02( 98.61%) 130. (0.00000) RY*(17) C 5 s( 0.19%)p99.99( 99.09%)d 3.85( 0.72%) 131. (0.00001) RY*(18) C 5 s( 0.00%)p 1.00( 66.28%)d 0.51( 33.72%) 132. (0.00000) RY*(19) C 5 s( 94.85%)p 0.01( 0.77%)d 0.05( 4.38%) 133. (0.00000) RY*(20) C 5 s( 6.50%)p 0.39( 2.53%)d14.00( 90.97%) 134. (0.00000) RY*(21) C 5 s( 0.89%)p98.42( 87.95%)d12.48( 11.16%) 135. (0.00000) RY*(22) C 5 s( 0.84%)p26.00( 21.82%)d92.15( 77.34%) 136. (0.00582) RY*( 1) C 6 s( 0.16%)p99.99( 88.57%)d72.69( 11.27%) -0.0000 0.0184 0.0344 0.0027 -0.0045 -0.0008 0.0287 -0.0059 0.0064 -0.0063 0.6222 0.0255 -0.0392 -0.0266 0.6935 -0.1084 0.0466 -0.0106 0.0004 -0.0065 0.0094 -0.1283 0.2765 -0.0553 0.0633 -0.0393 0.1045 137. (0.00232) RY*( 2) C 6 s( 1.70%)p56.96( 96.62%)d 0.99( 1.69%) -0.0000 -0.0115 0.1263 0.0105 0.0275 -0.0037 0.0490 -0.0258 0.0086 0.0291 0.7142 -0.1775 -0.1484 -0.0239 -0.6201 0.1133 0.0265 -0.0034 0.0190 -0.0368 0.0166 0.0010 -0.0686 0.0456 0.0102 -0.0450 0.0772 138. (0.00106) RY*( 3) C 6 s( 36.51%)p 0.81( 29.58%)d 0.93( 33.90%) 0.0000 0.0032 0.6034 0.0132 0.0303 -0.0115 0.4801 0.0641 0.0554 -0.0166 -0.1797 0.0472 0.1200 -0.0026 -0.0903 -0.0259 -0.0070 0.1048 0.0159 0.0874 -0.0291 -0.4238 0.1978 -0.0886 0.0279 -0.2565 0.1618 139. (0.00102) RY*( 4) C 6 s( 17.31%)p 3.68( 63.65%)d 1.10( 19.04%) 0.0000 0.0031 0.4152 0.0110 0.0248 0.0130 -0.7663 -0.1604 -0.0658 -0.0126 -0.0722 -0.0729 0.0782 -0.0014 -0.0311 -0.0317 0.0157 -0.1635 0.0674 -0.2820 0.0673 -0.2301 0.0949 -0.0267 0.0187 -0.0681 0.0859 140. (0.00041) RY*( 5) C 6 s( 9.56%)p 3.36( 32.14%)d 6.10( 58.30%) 0.0000 0.0009 0.2782 0.1346 -0.0075 0.0078 -0.0587 0.1050 -0.0799 -0.0178 0.0213 -0.3993 0.2471 -0.0005 0.1688 0.2090 -0.0844 -0.1943 -0.3972 0.4532 0.0357 0.1743 -0.3107 -0.0144 0.1095 0.1392 0.1493 141. (0.00036) RY*( 6) C 6 s( 7.27%)p 2.36( 17.15%)d10.40( 75.59%) 0.0000 0.0025 0.2367 0.1282 0.0138 -0.0096 0.1266 -0.0411 0.1073 -0.0138 0.0191 -0.2225 0.1782 -0.0021 0.1883 0.0884 -0.1306 0.3395 0.5016 -0.3880 -0.1386 0.2719 -0.3348 0.0364 0.0523 0.1562 0.0689 142. (0.00030) RY*( 7) C 6 s( 0.80%)p34.83( 27.82%)d89.35( 71.38%) 0.0000 0.0047 0.0804 -0.0247 -0.0299 0.0016 -0.2557 0.3546 -0.0977 -0.0084 0.0029 -0.1161 -0.0682 -0.0029 -0.0373 -0.0806 0.2268 0.6167 -0.0768 0.2320 -0.3263 -0.0879 0.1842 0.2292 -0.1011 0.2276 -0.1052 143. (0.00015) RY*( 8) C 6 s( 17.72%)p 1.48( 26.27%)d 3.16( 56.01%) 0.0000 0.0179 0.3574 -0.2218 -0.0005 -0.0026 0.1578 -0.1418 0.0690 -0.0171 -0.0513 -0.0165 -0.2080 -0.0133 0.0521 -0.2587 0.3109 -0.3228 0.0769 0.0346 0.1063 0.2679 0.0579 0.5132 -0.1491 0.2574 -0.1023 144. (0.00014) RY*( 9) C 6 s( 23.05%)p 1.78( 41.07%)d 1.56( 35.89%) 0.0000 -0.0081 -0.1907 0.4396 -0.0291 -0.0000 0.1045 -0.0936 0.0701 -0.0081 -0.0993 -0.3921 -0.1852 0.0200 0.0211 0.0479 0.4301 -0.1781 0.1814 -0.0040 0.0081 -0.4371 -0.0413 -0.1394 0.0054 0.2786 -0.0661 145. (0.00006) RY*(10) C 6 s( 26.58%)p 2.31( 61.41%)d 0.45( 12.01%) 146. (0.00003) RY*(11) C 6 s( 8.47%)p 9.83( 83.20%)d 0.98( 8.34%) 147. (0.00003) RY*(12) C 6 s( 22.73%)p 1.76( 40.08%)d 1.64( 37.19%) 148. (0.00003) RY*(13) C 6 s( 8.58%)p 0.47( 4.05%)d10.18( 87.36%) 149. (0.00003) RY*(14) C 6 s( 3.43%)p 5.17( 17.75%)d22.97( 78.82%) 150. (0.00000) RY*(15) C 6 s( 0.11%)p99.99( 96.88%)d28.43( 3.01%) 151. (0.00000) RY*(16) C 6 s( 1.09%)p 4.81( 5.25%)d85.85( 93.66%) 152. (0.00000) RY*(17) C 6 s( 87.59%)p 0.09( 8.17%)d 0.05( 4.24%) 153. (0.00000) RY*(18) C 6 s( 21.75%)p 1.10( 24.01%)d 2.49( 54.24%) 154. (0.00000) RY*(19) C 6 s( 0.38%)p99.99( 78.31%)d56.52( 21.31%) 155. (0.00000) RY*(20) C 6 s( 1.10%)p11.78( 12.95%)d78.19( 85.96%) 156. (0.00000) RY*(21) C 6 s( 3.08%)p 4.45( 13.71%)d27.02( 83.21%) 157. (0.00000) RY*(22) C 6 s( 1.18%)p26.70( 31.55%)d56.91( 67.26%) 158. (0.00084) RY*( 1) H 7 s( 99.63%)p 0.00( 0.37%) -0.0008 0.9982 0.0025 -0.0563 0.0203 0.0092 159. (0.00023) RY*( 2) H 7 s( 0.50%)p99.99( 99.50%) -0.0012 0.0574 -0.0414 0.9963 -0.0487 -0.0083 160. (0.00016) RY*( 3) H 7 s( 84.13%)p 0.19( 15.87%) 0.0076 -0.0066 0.9172 0.0510 0.1981 0.3418 161. (0.00004) RY*( 4) H 7 s( 4.61%)p20.67( 95.39%) 162. (0.00005) RY*( 5) H 7 s( 11.16%)p 7.96( 88.84%) 163. (0.00285) RY*( 1) N 8 s( 3.13%)p28.12( 88.14%)d 2.79( 8.73%) -0.0000 0.0113 0.1561 0.0826 -0.0034 -0.0393 0.9314 -0.0736 0.0317 0.0024 -0.0757 0.0071 0.0117 -0.0000 0.0000 0.0000 0.0000 0.2704 0.1000 -0.0000 -0.0000 0.0000 0.0000 0.0293 -0.0243 -0.0457 0.0254 164. (0.00234) RY*( 2) N 8 s( 0.00%)p 1.00( 94.91%)d 0.05( 5.09%) 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 0.0244 0.9660 -0.0952 -0.0791 0.0000 -0.0000 -0.1071 0.0616 0.0303 0.1862 0.0000 0.0000 0.0000 0.0000 165. (0.00034) RY*( 3) N 8 s( 13.69%)p 2.81( 38.49%)d 3.49( 47.82%) -0.0000 0.0141 0.3579 0.0870 0.0321 -0.0211 -0.0760 0.0286 0.0040 -0.0382 -0.4320 -0.3640 -0.2392 0.0000 0.0000 0.0000 -0.0000 -0.1041 -0.0148 -0.0000 0.0000 0.0000 -0.0000 0.6297 -0.1468 0.2195 -0.0307 166. (0.00029) RY*( 4) N 8 s( 0.00%)p 1.00( 14.99%)d 5.67( 85.01%) -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 -0.0003 -0.0296 -0.3100 0.2301 -0.0000 0.0000 -0.1895 0.1277 0.8706 -0.1997 -0.0000 -0.0000 0.0000 -0.0000 167. (0.00020) RY*( 5) N 8 s( 42.17%)p 1.05( 44.15%)d 0.32( 13.68%) 0.0000 0.0186 0.6401 0.1074 -0.0124 0.0120 -0.0442 -0.0068 -0.0004 0.0365 0.6309 -0.1914 -0.0584 -0.0000 -0.0000 -0.0000 -0.0000 -0.1192 -0.0337 -0.0000 0.0000 0.0000 -0.0000 0.0074 -0.0509 -0.3445 0.0100 168. (0.00007) RY*( 6) N 8 s( 8.21%)p 8.31( 68.20%)d 2.88( 23.60%) 169. (0.00007) RY*( 7) N 8 s( 0.00%)p 1.00( 1.07%)d92.41( 98.93%) 170. (0.00005) RY*( 8) N 8 s( 29.58%)p 1.45( 42.87%)d 0.93( 27.55%) 171. (0.00001) RY*( 9) N 8 s( 2.33%)p20.60( 48.07%)d21.25( 49.59%) 172. (0.00000) RY*(10) N 8 s( 0.28%)p99.99( 99.58%)d 0.48( 0.14%) 173. (0.00001) RY*(11) N 8 s( 0.00%)p 1.00( 89.32%)d 0.12( 10.68%) 174. (0.00000) RY*(12) N 8 s( 0.00%)p 1.00( 94.99%)d 0.05( 5.01%) 175. (0.00000) RY*(13) N 8 s( 0.29%)p53.64( 15.39%)d99.99( 84.32%) 176. (0.00000) RY*(14) N 8 s( 0.08%)p16.45( 1.25%)d99.99( 98.68%) 177. (0.00000) RY*(15) N 8 s( 0.15%)p99.99( 99.80%)d 0.32( 0.05%) 178. (0.00000) RY*(16) N 8 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 179. (0.00000) RY*(17) N 8 s( 95.09%)p 0.02( 1.65%)d 0.03( 3.26%) 180. (0.00000) RY*(18) N 8 s( 0.00%)p 1.00( 4.76%)d20.03( 95.24%) 181. (0.00000) RY*(19) N 8 s( 99.77%)p 0.00( 0.12%)d 0.00( 0.11%) 182. (0.00000) RY*(20) N 8 s( 0.55%)p 3.05( 1.68%)d99.99( 97.77%) 183. (0.00000) RY*(21) N 8 s( 4.82%)p10.50( 50.64%)d 9.24( 44.54%) 184. (0.00000) RY*(22) N 8 s( 0.04%)p 7.07( 0.28%)d99.99( 99.69%) 185. (0.00079) RY*( 1) H 9 s( 87.96%)p 0.14( 12.04%) -0.0028 0.9373 0.0309 0.1450 -0.3152 -0.0098 186. (0.00048) RY*( 2) H 9 s( 13.24%)p 6.56( 86.76%) 0.0061 -0.1906 0.3098 0.9153 -0.1195 0.1249 187. (0.00021) RY*( 3) H 9 s( 80.02%)p 0.25( 19.98%) 0.0033 0.0117 0.8945 -0.2469 0.0204 -0.3720 188. (0.00011) RY*( 4) H 9 s( 9.96%)p 9.04( 90.04%) 0.0003 0.2833 0.1389 0.0813 0.8831 0.3375 189. (0.00002) RY*( 5) H 9 s( 8.87%)p10.28( 91.13%) 190. (0.00079) RY*( 1) H 10 s( 87.96%)p 0.14( 12.04%) -0.0028 0.9373 0.0309 0.1450 -0.3152 0.0098 191. (0.00048) RY*( 2) H 10 s( 13.24%)p 6.56( 86.76%) 0.0061 -0.1906 0.3098 0.9153 -0.1195 -0.1249 192. (0.00021) RY*( 3) H 10 s( 80.02%)p 0.25( 19.98%) 0.0033 0.0117 0.8945 -0.2469 0.0204 0.3720 193. (0.00011) RY*( 4) H 10 s( 9.96%)p 9.04( 90.04%) 0.0003 0.2833 0.1389 0.0813 0.8831 -0.3375 194. (0.00002) RY*( 5) H 10 s( 8.87%)p10.28( 91.13%) 195. (0.00084) RY*( 1) H 11 s( 99.63%)p 0.00( 0.37%) -0.0008 0.9982 0.0025 -0.0563 0.0203 -0.0092 196. (0.00023) RY*( 2) H 11 s( 0.50%)p99.99( 99.50%) -0.0012 0.0574 -0.0414 0.9963 -0.0487 0.0083 197. (0.00016) RY*( 3) H 11 s( 84.13%)p 0.19( 15.87%) 0.0076 -0.0066 0.9172 0.0510 0.1981 -0.3418 198. (0.00004) RY*( 4) H 11 s( 4.61%)p20.67( 95.39%) 199. (0.00005) RY*( 5) H 11 s( 11.16%)p 7.96( 88.84%) 200. (0.00057) RY*( 1) H 12 s( 98.53%)p 0.01( 1.47%) 0.0029 0.9926 0.0071 0.0041 -0.0762 -0.0943 201. (0.00020) RY*( 2) H 12 s( 0.01%)p99.99( 99.99%) 0.0001 0.0038 0.0096 -0.9999 0.0058 -0.0078 202. (0.00016) RY*( 3) H 12 s( 93.98%)p 0.06( 6.02%) 0.0041 -0.0353 0.9688 0.0105 -0.0837 -0.2304 203. (0.00005) RY*( 4) H 12 s( 1.25%)p78.89( 98.75%) 204. (0.00004) RY*( 5) H 12 s( 6.27%)p14.95( 93.73%) 205. (0.00051) RY*( 1) H 13 s( 97.45%)p 0.03( 2.55%) 0.0035 0.9871 0.0102 -0.0060 -0.1595 -0.0000 206. (0.00022) RY*( 2) H 13 s( 0.02%)p99.99( 99.98%) 0.0004 0.0028 0.0143 0.9997 -0.0198 -0.0000 207. (0.00015) RY*( 3) H 13 s( 96.38%)p 0.04( 3.62%) 0.0029 -0.0409 0.9809 -0.0176 -0.1894 -0.0000 208. (0.00005) RY*( 4) H 13 s( 0.00%)p 1.00(100.00%) 209. (0.00003) RY*( 5) H 13 s( 6.19%)p15.16( 93.81%) 210. (0.00057) RY*( 1) H 14 s( 98.53%)p 0.01( 1.47%) 0.0029 0.9926 0.0071 0.0041 -0.0762 0.0943 211. (0.00020) RY*( 2) H 14 s( 0.01%)p99.99( 99.99%) 0.0001 0.0038 0.0096 -0.9999 0.0058 0.0078 212. (0.00016) RY*( 3) H 14 s( 93.98%)p 0.06( 6.02%) 0.0041 -0.0353 0.9688 0.0105 -0.0837 0.2304 213. (0.00005) RY*( 4) H 14 s( 1.25%)p78.89( 98.75%) 214. (0.00004) RY*( 5) H 14 s( 6.27%)p14.95( 93.73%) 215. (0.01615) BD*( 1) C 1 - C 2 ( 49.81%) 0.7057* C 1 s( 36.09%)p 1.77( 63.80%)d 0.00( 0.11%) -0.0001 -0.6006 0.0122 -0.0001 0.0003 0.0002 0.0000 0.0000 0.0001 0.4285 -0.0436 -0.0019 -0.0012 0.6725 0.0039 -0.0126 0.0013 0.0000 -0.0000 0.0001 -0.0000 -0.0117 -0.0100 0.0160 -0.0056 -0.0241 -0.0006 ( 50.19%) -0.7085* C 2 s( 35.51%)p 1.81( 64.37%)d 0.00( 0.12%) -0.0001 -0.5958 0.0122 0.0001 -0.0003 0.0004 0.0000 0.0000 -0.0000 -0.3786 -0.0239 0.0110 -0.0022 -0.7057 0.0397 0.0072 -0.0007 -0.0000 0.0000 -0.0000 0.0000 -0.0174 -0.0084 0.0211 -0.0080 -0.0172 -0.0029 216. (0.36050) BD*( 2) C 1 - C 2 ( 52.38%) 0.7238* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0000 0.0004 -0.0002 0.0001 0.9996 0.0162 0.0162 0.0013 -0.0002 -0.0001 -0.0003 -0.0001 -0.0002 -0.0000 -0.0001 -0.0003 0.0005 -0.0024 -0.0142 -0.0074 0.0001 0.0001 -0.0000 -0.0000 -0.0001 0.0001 ( 47.62%) -0.6900* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 0.0000 0.0000 -0.0004 -0.0001 0.9995 0.0220 0.0164 0.0011 0.0003 -0.0001 -0.0002 -0.0001 0.0003 0.0001 0.0004 0.0000 0.0132 0.0046 0.0047 0.0048 0.0000 0.0000 0.0000 -0.0001 -0.0003 0.0002 217. (0.01420) BD*( 1) C 1 - C 6 ( 50.44%) 0.7102* C 1 s( 35.72%)p 1.80( 64.16%)d 0.00( 0.12%) 0.0001 0.5975 -0.0124 -0.0008 0.0002 0.0002 0.0000 -0.0000 0.0001 0.7992 -0.0201 -0.0129 0.0015 0.0243 -0.0412 0.0049 -0.0022 0.0001 -0.0001 -0.0001 0.0000 -0.0044 0.0014 -0.0314 -0.0016 -0.0011 -0.0118 ( 49.56%) -0.7040* C 6 s( 36.65%)p 1.73( 63.23%)d 0.00( 0.11%) -0.0001 0.6051 -0.0205 0.0002 -0.0001 0.0023 0.0001 -0.0002 -0.0001 -0.7938 0.0192 0.0108 -0.0014 0.0194 -0.0365 0.0055 -0.0017 -0.0002 0.0002 -0.0004 0.0001 0.0082 -0.0019 -0.0303 -0.0031 -0.0013 -0.0109 218. (0.01362) BD*( 1) C 1 - H 14 ( 39.81%) 0.6310* C 1 s( 28.07%)p 2.56( 71.89%)d 0.00( 0.05%) 0.0004 -0.5294 -0.0208 -0.0004 -0.0001 -0.0001 -0.0002 -0.0000 -0.0001 0.4173 0.0062 0.0011 -0.0008 -0.7379 -0.0157 -0.0012 0.0013 0.0000 0.0000 -0.0002 0.0001 0.0147 0.0085 0.0018 0.0010 -0.0106 -0.0071 ( 60.19%) -0.7758* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 -0.0010 0.0000 -0.0100 0.0181 219. (0.01615) BD*( 1) C 2 - C 3 ( 50.19%) 0.7085* C 2 s( 35.51%)p 1.81( 64.37%)d 0.00( 0.12%) 0.0001 0.5958 -0.0122 -0.0001 0.0003 0.0001 0.0000 -0.0000 0.0000 0.3786 0.0239 -0.0110 0.0022 -0.7057 0.0397 0.0072 -0.0007 0.0000 -0.0000 -0.0000 0.0000 -0.0174 -0.0084 -0.0211 0.0080 0.0172 0.0029 ( 49.81%) -0.7057* C 3 s( 36.09%)p 1.77( 63.80%)d 0.00( 0.11%) 0.0001 0.6006 -0.0122 0.0001 -0.0003 0.0001 -0.0000 -0.0000 -0.0001 -0.4285 0.0436 0.0019 0.0012 0.6725 0.0039 -0.0126 0.0013 -0.0000 0.0001 0.0001 -0.0000 -0.0117 -0.0100 -0.0160 0.0056 0.0241 0.0006 220. (0.01392) BD*( 1) C 2 - H 13 ( 39.73%) 0.6303* C 2 s( 28.85%)p 2.46( 71.11%)d 0.00( 0.04%) -0.0004 0.5367 0.0203 0.0002 -0.0006 0.0002 0.0001 0.0000 0.0000 -0.8431 -0.0136 -0.0002 0.0026 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0136 -0.0092 -0.0105 -0.0067 ( 60.27%) -0.7764* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 0.0010 -0.0000 0.0208 -0.0000 221. (0.01420) BD*( 1) C 3 - C 4 ( 50.44%) 0.7102* C 3 s( 35.72%)p 1.80( 64.16%)d 0.00( 0.12%) 0.0001 0.5975 -0.0124 -0.0008 0.0002 -0.0008 0.0000 -0.0000 0.0001 0.7992 -0.0201 -0.0129 0.0015 -0.0243 0.0412 -0.0049 0.0022 0.0001 -0.0001 0.0001 -0.0000 0.0044 -0.0014 -0.0314 -0.0016 -0.0011 -0.0118 ( 49.56%) -0.7040* C 4 s( 36.65%)p 1.73( 63.23%)d 0.00( 0.11%) -0.0001 0.6051 -0.0205 0.0002 -0.0001 -0.0000 0.0000 -0.0003 -0.0001 -0.7938 0.0192 0.0108 -0.0014 -0.0194 0.0365 -0.0055 0.0017 -0.0002 0.0002 0.0003 -0.0001 -0.0082 0.0019 -0.0303 -0.0031 -0.0013 -0.0109 222. (0.34781) BD*( 2) C 3 - C 4 ( 53.00%) 0.7280* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0001 0.0014 0.0005 0.0002 0.9995 0.0200 0.0182 0.0020 0.0011 0.0009 0.0008 -0.0003 0.0006 -0.0000 -0.0003 0.0001 0.0139 0.0072 0.0085 0.0006 0.0002 -0.0001 0.0004 -0.0003 -0.0005 0.0003 ( 47.00%) -0.6855* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0005 0.0019 0.0006 0.0000 0.9995 0.0193 0.0183 0.0016 0.0003 0.0025 0.0009 -0.0003 -0.0018 -0.0004 0.0003 -0.0002 -0.0091 -0.0078 0.0113 0.0005 -0.0000 0.0001 0.0011 -0.0006 -0.0005 0.0003 223. (0.01362) BD*( 1) C 3 - H 12 ( 39.81%) 0.6310* C 3 s( 28.07%)p 2.56( 71.89%)d 0.00( 0.05%) -0.0004 0.5294 0.0208 0.0004 0.0001 0.0010 0.0002 0.0001 0.0001 -0.4173 -0.0062 -0.0011 0.0008 -0.7379 -0.0157 -0.0012 0.0013 -0.0000 -0.0000 -0.0001 0.0001 0.0147 0.0085 -0.0018 -0.0010 0.0106 0.0071 ( 60.19%) -0.7758* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0010 -0.0000 0.0100 0.0181 224. (0.02376) BD*( 1) C 4 - C 5 ( 51.06%) 0.7146* C 4 s( 34.93%)p 1.86( 64.93%)d 0.00( 0.14%) 0.0001 0.5910 -0.0035 0.0001 0.0017 0.0009 -0.0002 -0.0004 0.0000 0.4338 -0.0348 -0.0035 -0.0015 0.6780 0.0032 -0.0142 0.0033 0.0002 -0.0000 0.0002 -0.0001 0.0156 0.0102 -0.0180 0.0047 0.0259 0.0013 ( 48.94%) -0.6996* C 5 s( 35.91%)p 1.78( 64.04%)d 0.00( 0.05%) -0.0000 0.5992 0.0063 -0.0011 0.0001 0.0018 0.0005 -0.0001 -0.0003 -0.3742 -0.0234 0.0064 0.0007 -0.7069 0.0057 0.0077 0.0005 0.0004 -0.0000 0.0001 -0.0000 0.0121 -0.0088 -0.0068 -0.0044 0.0151 -0.0025 225. (0.01396) BD*( 1) C 4 - H 11 ( 39.97%) 0.6322* C 4 s( 28.28%)p 2.53( 71.68%)d 0.00( 0.04%) -0.0004 0.5314 0.0200 -0.0006 -0.0015 -0.0017 0.0013 0.0006 0.0002 0.4230 0.0138 -0.0016 -0.0018 -0.7333 -0.0008 -0.0007 0.0034 0.0005 -0.0004 -0.0006 0.0005 -0.0093 -0.0118 -0.0066 0.0008 0.0108 0.0064 ( 60.03%) -0.7748* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0012 0.0009 0.0005 -0.0107 0.0186 226. (0.02377) BD*( 1) C 5 - C 6 ( 48.94%) 0.6996* C 5 s( 35.91%)p 1.78( 64.04%)d 0.00( 0.05%) 0.0000 -0.5992 -0.0063 0.0011 -0.0001 -0.0035 -0.0005 0.0000 0.0003 0.3742 0.0234 -0.0064 -0.0007 -0.7069 0.0057 0.0077 0.0005 -0.0004 0.0000 0.0002 -0.0001 0.0121 -0.0088 0.0068 0.0043 -0.0151 0.0025 ( 51.06%) -0.7146* C 6 s( 34.93%)p 1.86( 64.94%)d 0.00( 0.14%) -0.0001 -0.5910 0.0035 -0.0001 -0.0017 -0.0043 0.0001 0.0004 -0.0000 -0.4338 0.0348 0.0035 0.0015 0.6780 0.0032 -0.0142 0.0033 -0.0001 0.0001 0.0003 -0.0001 0.0156 0.0102 0.0180 -0.0047 -0.0259 -0.0013 227. (0.40130) BD*( 2) C 5 - C 6 ( 54.04%) 0.7351* C 5 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0072 0.0056 -0.0002 0.0002 0.9993 0.0176 0.0170 0.0059 0.0182 0.0054 -0.0016 0.0010 -0.0012 0.0018 0.0016 0.0008 -0.0158 -0.0001 0.0081 -0.0043 0.0002 0.0003 0.0018 0.0020 -0.0017 -0.0018 ( 45.96%) -0.6779* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 -0.0011 0.0036 0.0008 0.0002 0.9994 0.0208 0.0187 0.0030 0.0022 0.0020 0.0012 -0.0005 0.0065 -0.0014 -0.0011 0.0003 -0.0011 0.0003 -0.0178 -0.0038 -0.0002 -0.0001 0.0020 -0.0012 -0.0000 -0.0003 228. (0.01966) BD*( 1) C 5 - N 8 ( 59.65%) 0.7723* C 5 s( 27.93%)p 2.58( 71.99%)d 0.00( 0.08%) -0.0001 0.5281 -0.0195 0.0028 -0.0004 -0.0190 0.0060 -0.0007 0.0016 0.8475 -0.0348 -0.0064 -0.0038 0.0000 -0.0000 -0.0000 -0.0000 -0.0006 0.0034 -0.0001 0.0000 -0.0000 -0.0000 -0.0238 0.0051 -0.0030 0.0154 ( 40.35%) -0.6352* N 8 s( 37.45%)p 1.66( 62.35%)d 0.01( 0.21%) 0.0001 0.6119 0.0049 -0.0055 -0.0001 0.0254 0.0016 -0.0038 -0.0018 -0.7888 0.0182 0.0141 -0.0015 -0.0000 0.0000 0.0000 -0.0000 -0.0152 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0410 -0.0015 -0.0123 -0.0032 229. (0.01396) BD*( 1) C 6 - H 7 ( 39.97%) 0.6322* C 6 s( 28.28%)p 2.53( 71.68%)d 0.00( 0.04%) 0.0004 -0.5314 -0.0200 0.0006 0.0015 0.0052 -0.0012 -0.0006 -0.0002 -0.4230 -0.0138 0.0016 0.0018 -0.7332 -0.0008 -0.0007 0.0034 -0.0005 0.0004 -0.0007 0.0005 -0.0093 -0.0118 0.0066 -0.0008 -0.0108 -0.0064 ( 60.03%) -0.7748* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0012 -0.0009 -0.0005 0.0107 0.0186 230. (0.00743) BD*( 1) N 8 - H 9 ( 31.28%) 0.5593* N 8 s( 25.33%)p 2.94( 74.46%)d 0.01( 0.21%) 0.0003 -0.5033 0.0031 -0.0032 0.0001 -0.2943 0.0003 -0.0016 0.0009 -0.3984 0.0257 -0.0044 0.0006 0.7059 -0.0154 -0.0005 -0.0003 -0.0159 -0.0004 0.0360 -0.0001 0.0089 0.0062 -0.0046 -0.0005 -0.0200 -0.0019 ( 68.72%) -0.8290* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0024 -0.0004 0.0092 0.0063 -0.0155 231. (0.00743) BD*( 1) N 8 - H 10 ( 31.28%) 0.5593* N 8 s( 25.33%)p 2.94( 74.46%)d 0.01( 0.21%) 0.0003 -0.5033 0.0031 -0.0032 0.0001 -0.2943 0.0003 -0.0016 0.0009 -0.3984 0.0257 -0.0044 0.0006 -0.7059 0.0154 0.0005 0.0003 -0.0159 -0.0004 -0.0360 0.0001 -0.0089 -0.0062 -0.0046 -0.0005 -0.0200 -0.0019 ( 68.72%) -0.8290* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0024 -0.0004 0.0092 0.0063 0.0155 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) C 1 - C 2 149.5 270.0 90.0 0.0 89.9 90.0 180.0 90.0 3. BD ( 1) C 1 - C 6 89.8 90.0 91.1 90.0 1.3 -- -- -- 7. BD ( 1) C 3 - C 4 90.2 90.0 88.9 90.1 1.3 -- -- -- 8. BD ( 2) C 3 - C 4 90.2 90.0 90.0 0.1 89.9 90.1 0.2 90.2 10. BD ( 1) C 4 - C 5 30.7 89.9 -- -- -- 150.6 270.3 1.3 12. BD ( 1) C 5 - C 6 30.7 269.9 29.4 270.5 1.3 -- -- -- 13. BD ( 2) C 5 - C 6 30.7 269.9 89.8 1.3 90.6 89.8 0.3 90.0 14. BD ( 1) C 5 - N 8 90.0 92.5 90.0 90.9 1.6 -- -- -- 25. LP ( 1) N 8 -- -- 90.0 165.6 -- -- -- -- 216. BD*( 2) C 1 - C 2 149.5 270.0 90.0 0.0 89.9 90.0 180.0 90.0 222. BD*( 2) C 3 - C 4 90.2 90.0 90.0 0.1 89.9 90.1 0.2 90.2 227. BD*( 2) C 5 - C 6 30.7 269.9 89.8 1.3 90.6 89.8 0.3 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 70. RY*( 1) C 3 1.29 1.95 0.045 1. BD ( 1) C 1 - C 2 / 71. RY*( 2) C 3 1.34 1.99 0.046 1. BD ( 1) C 1 - C 2 /136. RY*( 1) C 6 0.93 2.01 0.039 1. BD ( 1) C 1 - C 2 /137. RY*( 2) C 6 1.73 1.89 0.051 1. BD ( 1) C 1 - C 2 /217. BD*( 1) C 1 - C 6 2.85 1.27 0.054 1. BD ( 1) C 1 - C 2 /218. BD*( 1) C 1 - H 14 0.99 1.13 0.030 1. BD ( 1) C 1 - C 2 /219. BD*( 1) C 2 - C 3 2.81 1.27 0.053 1. BD ( 1) C 1 - C 2 /220. BD*( 1) C 2 - H 13 1.05 1.13 0.031 1. BD ( 1) C 1 - C 2 /223. BD*( 1) C 3 - H 12 2.63 1.13 0.049 1. BD ( 1) C 1 - C 2 /229. BD*( 1) C 6 - H 7 2.62 1.12 0.048 2. BD ( 2) C 1 - C 2 / 72. RY*( 3) C 3 1.35 0.72 0.031 2. BD ( 2) C 1 - C 2 /139. RY*( 4) C 6 0.70 0.93 0.025 2. BD ( 2) C 1 - C 2 /222. BD*( 2) C 3 - C 4 23.18 0.28 0.072 2. BD ( 2) C 1 - C 2 /227. BD*( 2) C 5 - C 6 17.35 0.27 0.063 3. BD ( 1) C 1 - C 6 / 48. RY*( 1) C 2 1.29 2.00 0.046 3. BD ( 1) C 1 - C 6 / 49. RY*( 2) C 2 1.33 2.05 0.047 3. BD ( 1) C 1 - C 6 /114. RY*( 1) C 5 0.83 1.93 0.036 3. BD ( 1) C 1 - C 6 /115. RY*( 2) C 5 1.85 2.01 0.055 3. BD ( 1) C 1 - C 6 /215. BD*( 1) C 1 - C 2 2.82 1.28 0.054 3. BD ( 1) C 1 - C 6 /218. BD*( 1) C 1 - H 14 0.91 1.13 0.029 3. BD ( 1) C 1 - C 6 /220. BD*( 1) C 2 - H 13 2.45 1.14 0.047 3. BD ( 1) C 1 - C 6 /226. BD*( 1) C 5 - C 6 3.21 1.26 0.057 3. BD ( 1) C 1 - C 6 /228. BD*( 1) C 5 - N 8 4.06 1.12 0.060 3. BD ( 1) C 1 - C 6 /229. BD*( 1) C 6 - H 7 1.25 1.12 0.034 4. BD ( 1) C 1 - H 14 / 48. RY*( 1) C 2 1.55 1.82 0.047 4. BD ( 1) C 1 - H 14 /136. RY*( 1) C 6 1.64 1.83 0.049 4. BD ( 1) C 1 - H 14 /158. RY*( 1) H 7 0.51 1.68 0.026 4. BD ( 1) C 1 - H 14 /215. BD*( 1) C 1 - C 2 0.57 1.09 0.022 4. BD ( 1) C 1 - H 14 /217. BD*( 1) C 1 - C 6 0.59 1.09 0.023 4. BD ( 1) C 1 - H 14 /219. BD*( 1) C 2 - C 3 3.71 1.09 0.057 4. BD ( 1) C 1 - H 14 /226. BD*( 1) C 5 - C 6 3.87 1.07 0.058 5. BD ( 1) C 2 - C 3 / 26. RY*( 1) C 1 1.29 1.95 0.045 5. BD ( 1) C 2 - C 3 / 27. RY*( 2) C 1 1.34 1.99 0.046 5. BD ( 1) C 2 - C 3 / 92. RY*( 1) C 4 0.93 2.01 0.039 5. BD ( 1) C 2 - C 3 / 93. RY*( 2) C 4 1.73 1.89 0.051 5. BD ( 1) C 2 - C 3 /215. BD*( 1) C 1 - C 2 2.81 1.27 0.053 5. BD ( 1) C 2 - C 3 /218. BD*( 1) C 1 - H 14 2.63 1.13 0.049 5. BD ( 1) C 2 - C 3 /220. BD*( 1) C 2 - H 13 1.05 1.13 0.031 5. BD ( 1) C 2 - C 3 /221. BD*( 1) C 3 - C 4 2.85 1.27 0.054 5. BD ( 1) C 2 - C 3 /223. BD*( 1) C 3 - H 12 0.99 1.13 0.030 5. BD ( 1) C 2 - C 3 /225. BD*( 1) C 4 - H 11 2.62 1.12 0.048 6. BD ( 1) C 2 - H 13 / 26. RY*( 1) C 1 1.51 1.77 0.046 6. BD ( 1) C 2 - H 13 / 70. RY*( 1) C 3 1.51 1.77 0.046 6. BD ( 1) C 2 - H 13 /215. BD*( 1) C 1 - C 2 0.68 1.09 0.024 6. BD ( 1) C 2 - H 13 /217. BD*( 1) C 1 - C 6 3.79 1.09 0.057 6. BD ( 1) C 2 - H 13 /219. BD*( 1) C 2 - C 3 0.68 1.09 0.024 6. BD ( 1) C 2 - H 13 /221. BD*( 1) C 3 - C 4 3.79 1.09 0.057 7. BD ( 1) C 3 - C 4 / 48. RY*( 1) C 2 1.29 2.00 0.046 7. BD ( 1) C 3 - C 4 / 49. RY*( 2) C 2 1.33 2.05 0.047 7. BD ( 1) C 3 - C 4 /114. RY*( 1) C 5 0.84 1.93 0.036 7. BD ( 1) C 3 - C 4 /115. RY*( 2) C 5 1.84 2.01 0.054 7. BD ( 1) C 3 - C 4 /219. BD*( 1) C 2 - C 3 2.82 1.28 0.054 7. BD ( 1) C 3 - C 4 /220. BD*( 1) C 2 - H 13 2.45 1.14 0.047 7. BD ( 1) C 3 - C 4 /223. BD*( 1) C 3 - H 12 0.91 1.13 0.029 7. BD ( 1) C 3 - C 4 /224. BD*( 1) C 4 - C 5 3.21 1.26 0.057 7. BD ( 1) C 3 - C 4 /225. BD*( 1) C 4 - H 11 1.25 1.12 0.034 7. BD ( 1) C 3 - C 4 /228. BD*( 1) C 5 - N 8 4.06 1.12 0.060 8. BD ( 2) C 3 - C 4 / 50. RY*( 3) C 2 1.22 0.68 0.028 8. BD ( 2) C 3 - C 4 /216. BD*( 2) C 1 - C 2 16.49 0.28 0.062 8. BD ( 2) C 3 - C 4 /227. BD*( 2) C 5 - C 6 22.20 0.28 0.072 9. BD ( 1) C 3 - H 12 / 48. RY*( 1) C 2 1.55 1.82 0.047 9. BD ( 1) C 3 - H 12 / 92. RY*( 1) C 4 1.64 1.83 0.049 9. BD ( 1) C 3 - H 12 /195. RY*( 1) H 11 0.51 1.68 0.026 9. BD ( 1) C 3 - H 12 /215. BD*( 1) C 1 - C 2 3.71 1.09 0.057 9. BD ( 1) C 3 - H 12 /219. BD*( 1) C 2 - C 3 0.57 1.09 0.022 9. BD ( 1) C 3 - H 12 /221. BD*( 1) C 3 - C 4 0.59 1.09 0.023 9. BD ( 1) C 3 - H 12 /224. BD*( 1) C 4 - C 5 3.87 1.07 0.058 10. BD ( 1) C 4 - C 5 / 70. RY*( 1) C 3 1.48 1.96 0.048 10. BD ( 1) C 4 - C 5 / 71. RY*( 2) C 3 1.36 2.00 0.047 10. BD ( 1) C 4 - C 5 /136. RY*( 1) C 6 1.35 2.01 0.047 10. BD ( 1) C 4 - C 5 /137. RY*( 2) C 6 0.65 1.90 0.031 10. BD ( 1) C 4 - C 5 /164. RY*( 2) N 8 0.81 1.52 0.031 10. BD ( 1) C 4 - C 5 /221. BD*( 1) C 3 - C 4 3.04 1.28 0.056 10. BD ( 1) C 4 - C 5 /223. BD*( 1) C 3 - H 12 2.14 1.13 0.044 10. BD ( 1) C 4 - C 5 /225. BD*( 1) C 4 - H 11 0.93 1.12 0.029 10. BD ( 1) C 4 - C 5 /226. BD*( 1) C 5 - C 6 3.85 1.26 0.062 10. BD ( 1) C 4 - C 5 /228. BD*( 1) C 5 - N 8 1.21 1.12 0.033 10. BD ( 1) C 4 - C 5 /229. BD*( 1) C 6 - H 7 2.35 1.12 0.046 10. BD ( 1) C 4 - C 5 /231. BD*( 1) N 8 - H 10 1.73 1.11 0.039 11. BD ( 1) C 4 - H 11 / 70. RY*( 1) C 3 1.30 1.78 0.043 11. BD ( 1) C 4 - H 11 /114. RY*( 1) C 5 1.43 1.75 0.045 11. BD ( 1) C 4 - H 11 /118. RY*( 5) C 5 0.60 3.24 0.039 11. BD ( 1) C 4 - H 11 /219. BD*( 1) C 2 - C 3 3.76 1.10 0.057 11. BD ( 1) C 4 - H 11 /221. BD*( 1) C 3 - C 4 0.83 1.10 0.027 11. BD ( 1) C 4 - H 11 /224. BD*( 1) C 4 - C 5 0.56 1.08 0.022 11. BD ( 1) C 4 - H 11 /226. BD*( 1) C 5 - C 6 4.16 1.08 0.060 11. BD ( 1) C 4 - H 11 /228. BD*( 1) C 5 - N 8 0.57 0.94 0.021 12. BD ( 1) C 5 - C 6 / 26. RY*( 1) C 1 1.48 1.96 0.048 12. BD ( 1) C 5 - C 6 / 27. RY*( 2) C 1 1.36 2.00 0.047 12. BD ( 1) C 5 - C 6 / 92. RY*( 1) C 4 1.35 2.01 0.047 12. BD ( 1) C 5 - C 6 / 93. RY*( 2) C 4 0.65 1.90 0.031 12. BD ( 1) C 5 - C 6 /164. RY*( 2) N 8 0.81 1.52 0.031 12. BD ( 1) C 5 - C 6 /217. BD*( 1) C 1 - C 6 3.05 1.28 0.056 12. BD ( 1) C 5 - C 6 /218. BD*( 1) C 1 - H 14 2.14 1.13 0.044 12. BD ( 1) C 5 - C 6 /224. BD*( 1) C 4 - C 5 3.85 1.26 0.062 12. BD ( 1) C 5 - C 6 /225. BD*( 1) C 4 - H 11 2.35 1.12 0.046 12. BD ( 1) C 5 - C 6 /228. BD*( 1) C 5 - N 8 1.20 1.12 0.033 12. BD ( 1) C 5 - C 6 /229. BD*( 1) C 6 - H 7 0.93 1.12 0.029 12. BD ( 1) C 5 - C 6 /230. BD*( 1) N 8 - H 9 1.73 1.11 0.039 13. BD ( 2) C 5 - C 6 /163. RY*( 1) N 8 1.42 0.83 0.034 13. BD ( 2) C 5 - C 6 /216. BD*( 2) C 1 - C 2 24.11 0.29 0.074 13. BD ( 2) C 5 - C 6 /222. BD*( 2) C 3 - C 4 16.86 0.28 0.062 13. BD ( 2) C 5 - C 6 /230. BD*( 1) N 8 - H 9 0.65 0.66 0.020 14. BD ( 1) C 5 - N 8 / 92. RY*( 1) C 4 0.66 2.12 0.033 14. BD ( 1) C 5 - N 8 /136. RY*( 1) C 6 0.66 2.12 0.033 14. BD ( 1) C 5 - N 8 /217. BD*( 1) C 1 - C 6 1.44 1.38 0.040 14. BD ( 1) C 5 - N 8 /221. BD*( 1) C 3 - C 4 1.44 1.38 0.040 14. BD ( 1) C 5 - N 8 /224. BD*( 1) C 4 - C 5 1.44 1.36 0.040 14. BD ( 1) C 5 - N 8 /226. BD*( 1) C 5 - C 6 1.44 1.36 0.040 15. BD ( 1) C 6 - H 7 / 26. RY*( 1) C 1 1.30 1.78 0.043 15. BD ( 1) C 6 - H 7 /114. RY*( 1) C 5 1.43 1.75 0.045 15. BD ( 1) C 6 - H 7 /118. RY*( 5) C 5 0.58 3.24 0.039 15. BD ( 1) C 6 - H 7 /215. BD*( 1) C 1 - C 2 3.76 1.10 0.057 15. BD ( 1) C 6 - H 7 /217. BD*( 1) C 1 - C 6 0.83 1.10 0.027 15. BD ( 1) C 6 - H 7 /224. BD*( 1) C 4 - C 5 4.16 1.08 0.060 15. BD ( 1) C 6 - H 7 /226. BD*( 1) C 5 - C 6 0.56 1.08 0.022 15. BD ( 1) C 6 - H 7 /228. BD*( 1) C 5 - N 8 0.57 0.94 0.021 16. BD ( 1) N 8 - H 9 /114. RY*( 1) C 5 0.66 1.88 0.031 16. BD ( 1) N 8 - H 9 /115. RY*( 2) C 5 1.10 1.96 0.041 16. BD ( 1) N 8 - H 9 /116. RY*( 3) C 5 0.57 2.15 0.031 16. BD ( 1) N 8 - H 9 /226. BD*( 1) C 5 - C 6 3.95 1.21 0.062 16. BD ( 1) N 8 - H 9 /227. BD*( 2) C 5 - C 6 0.54 0.68 0.019 17. BD ( 1) N 8 - H 10 /114. RY*( 1) C 5 0.67 1.88 0.032 17. BD ( 1) N 8 - H 10 /115. RY*( 2) C 5 1.09 1.96 0.041 17. BD ( 1) N 8 - H 10 /116. RY*( 3) C 5 0.58 2.15 0.032 17. BD ( 1) N 8 - H 10 /224. BD*( 1) C 4 - C 5 3.96 1.21 0.062 18. CR ( 1) C 1 / 49. RY*( 2) C 2 1.48 11.38 0.116 18. CR ( 1) C 1 /137. RY*( 2) C 6 0.99 11.23 0.094 18. CR ( 1) C 1 /219. BD*( 1) C 2 - C 3 0.68 10.61 0.076 18. CR ( 1) C 1 /226. BD*( 1) C 5 - C 6 0.72 10.59 0.078 19. CR ( 1) C 2 / 27. RY*( 2) C 1 1.36 11.32 0.111 19. CR ( 1) C 2 / 71. RY*( 2) C 3 1.36 11.32 0.111 19. CR ( 1) C 2 /217. BD*( 1) C 1 - C 6 0.74 10.60 0.079 19. CR ( 1) C 2 /221. BD*( 1) C 3 - C 4 0.74 10.60 0.079 20. CR ( 1) C 3 / 49. RY*( 2) C 2 1.48 11.38 0.116 20. CR ( 1) C 3 / 93. RY*( 2) C 4 0.99 11.23 0.094 20. CR ( 1) C 3 /215. BD*( 1) C 1 - C 2 0.68 10.61 0.076 20. CR ( 1) C 3 /224. BD*( 1) C 4 - C 5 0.72 10.59 0.078 21. CR ( 1) C 4 / 71. RY*( 2) C 3 1.69 11.32 0.124 21. CR ( 1) C 4 /114. RY*( 1) C 5 0.52 11.26 0.068 21. CR ( 1) C 4 /115. RY*( 2) C 5 1.84 11.33 0.129 21. CR ( 1) C 4 /219. BD*( 1) C 2 - C 3 0.77 10.60 0.081 21. CR ( 1) C 4 /226. BD*( 1) C 5 - C 6 0.83 10.59 0.084 21. CR ( 1) C 4 /228. BD*( 1) C 5 - N 8 0.74 10.45 0.079 22. CR ( 1) C 5 / 93. RY*( 2) C 4 1.56 11.28 0.119 22. CR ( 1) C 5 /137. RY*( 2) C 6 1.56 11.28 0.119 22. CR ( 1) C 5 /217. BD*( 1) C 1 - C 6 0.65 10.66 0.074 22. CR ( 1) C 5 /221. BD*( 1) C 3 - C 4 0.65 10.66 0.074 22. CR ( 1) C 5 /224. BD*( 1) C 4 - C 5 0.59 10.64 0.071 22. CR ( 1) C 5 /226. BD*( 1) C 5 - C 6 0.59 10.64 0.071 23. CR ( 1) C 6 / 27. RY*( 2) C 1 1.69 11.32 0.124 23. CR ( 1) C 6 /114. RY*( 1) C 5 0.53 11.26 0.069 23. CR ( 1) C 6 /115. RY*( 2) C 5 1.83 11.33 0.129 23. CR ( 1) C 6 /215. BD*( 1) C 1 - C 2 0.77 10.60 0.081 23. CR ( 1) C 6 /224. BD*( 1) C 4 - C 5 0.83 10.59 0.084 23. CR ( 1) C 6 /228. BD*( 1) C 5 - N 8 0.74 10.45 0.079 24. CR ( 1) N 8 /114. RY*( 1) C 5 2.27 15.39 0.167 24. CR ( 1) N 8 /224. BD*( 1) C 4 - C 5 0.51 14.71 0.078 24. CR ( 1) N 8 /226. BD*( 1) C 5 - C 6 0.51 14.71 0.078 25. LP ( 1) N 8 /117. RY*( 4) C 5 1.06 2.57 0.048 25. LP ( 1) N 8 /121. RY*( 8) C 5 0.67 1.31 0.028 25. LP ( 1) N 8 /186. RY*( 2) H 9 0.68 2.19 0.036 25. LP ( 1) N 8 /191. RY*( 2) H 10 0.68 2.19 0.036 25. LP ( 1) N 8 /227. BD*( 2) C 5 - C 6 24.83 0.33 0.087 216. BD*( 2) C 1 - C 2 / 28. RY*( 3) C 1 2.27 0.60 0.077 216. BD*( 2) C 1 - C 2 / 39. RY*( 14) C 1 0.73 0.46 0.038 216. BD*( 2) C 1 - C 2 / 50. RY*( 3) C 2 2.84 0.40 0.070 216. BD*( 2) C 1 - C 2 / 68. RY*( 21) C 2 0.60 0.39 0.032 222. BD*( 2) C 3 - C 4 / 72. RY*( 3) C 3 1.77 0.45 0.060 222. BD*( 2) C 3 - C 4 / 94. RY*( 3) C 4 0.53 1.14 0.053 222. BD*( 2) C 3 - C 4 / 95. RY*( 4) C 4 0.71 0.87 0.053 227. BD*( 2) C 5 - C 6 /139. RY*( 4) C 6 1.44 0.65 0.061 227. BD*( 2) C 5 - C 6 /163. RY*( 1) N 8 1.08 0.55 0.048 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H7N) 1. BD ( 1) C 1 - C 2 1.97828 -0.68733 217(g),219(g),223(v),229(v) 137(v),71(v),70(v),220(g) 218(g),136(v) 2. BD ( 2) C 1 - C 2 1.67575 -0.24164 222(v),227(v),72(v),139(v) 3. BD ( 1) C 1 - C 6 1.97684 -0.69250 228(v),226(g),215(g),220(v) 115(v),49(v),48(v),229(g) 218(g),114(v) 4. BD ( 1) C 1 - H 14 1.97897 -0.50843 226(v),219(v),136(v),48(v) 217(g),215(g),158(r) 5. BD ( 1) C 2 - C 3 1.97828 -0.68733 221(g),215(g),218(v),225(v) 93(v),27(v),26(v),220(g) 223(g),92(v) 6. BD ( 1) C 2 - H 13 1.97932 -0.50559 217(v),221(v),26(v),70(v) 215(g),219(g) 7. BD ( 1) C 3 - C 4 1.97684 -0.69250 228(v),224(g),219(g),220(v) 115(v),49(v),48(v),225(g) 223(g),114(v) 8. BD ( 2) C 3 - C 4 1.70741 -0.24665 227(v),216(v),50(v) 9. BD ( 1) C 3 - H 12 1.97897 -0.50843 224(v),215(v),92(v),48(v) 221(g),219(g),195(r) 10. BD ( 1) C 4 - C 5 1.97246 -0.69212 226(g),221(g),229(v),223(v) 231(v),70(v),71(v),136(v) 228(g),225(g),164(v),137(v) 11. BD ( 1) C 4 - H 11 1.97856 -0.51240 226(v),219(v),114(v),70(v) 221(g),118(v),228(v),224(g) 12. BD ( 1) C 5 - C 6 1.97246 -0.69213 224(g),217(g),225(v),218(v) 230(v),26(v),27(v),92(v) 228(g),229(g),164(v),93(v) 13. BD ( 2) C 5 - C 6 1.63581 -0.24701 216(v),222(v),163(v),230(v) 14. BD ( 1) C 5 - N 8 1.99161 -0.79876 226(g),224(g),217(v),221(v) 136(v),92(v) 15. BD ( 1) C 6 - H 7 1.97854 -0.51240 224(v),215(v),114(v),26(v) 217(g),118(v),228(v),226(g) 16. BD ( 1) N 8 - H 9 1.98747 -0.64335 226(v),115(v),227(v),114(v) 116(v) 17. BD ( 1) N 8 - H 10 1.98747 -0.64335 224(v),115(v),114(v),116(v) 227(v) 18. CR ( 1) C 1 1.99916 -10.02392 49(v),137(v),226(v),219(v) 19. CR ( 1) C 2 1.99914 -10.01524 27(v),71(v),217(v),221(v) 20. CR ( 1) C 3 1.99916 -10.02392 49(v),93(v),224(v),215(v) 21. CR ( 1) C 4 1.99904 -10.01970 115(v),71(v),226(v),219(v) 228(v),114(v) 22. CR ( 1) C 5 1.99899 -10.07219 137(v),93(v),217(v),221(v) 224(g),226(g) 23. CR ( 1) C 6 1.99904 -10.01970 115(v),27(v),224(v),215(v) 228(v),114(v) 24. CR ( 1) N 8 1.99942 -14.14957 114(v),226(v),224(v) 25. LP ( 1) N 8 1.85913 -0.30228 227(v),117(v),186(v),191(v) 121(v) 26. RY*( 1) C 1 0.00655 1.26315 27. RY*( 2) C 1 0.00231 1.30360 28. RY*( 3) C 1 0.00082 0.63345 29. RY*( 4) C 1 0.00068 1.63978 30. RY*( 5) C 1 0.00057 1.89065 31. RY*( 6) C 1 0.00050 2.49144 32. RY*( 7) C 1 0.00022 2.55702 33. RY*( 8) C 1 0.00012 1.86814 34. RY*( 9) C 1 0.00007 1.41807 35. RY*( 10) C 1 0.00005 1.41275 36. RY*( 11) C 1 0.00004 2.56143 37. RY*( 12) C 1 0.00004 2.59983 38. RY*( 13) C 1 0.00000 2.14657 39. RY*( 14) C 1 0.00000 0.49877 40. RY*( 15) C 1 0.00000 1.65764 41. RY*( 16) C 1 0.00000 2.92905 42. RY*( 17) C 1 0.00001 2.77119 43. RY*( 18) C 1 0.00000 2.80979 44. RY*( 19) C 1 0.00000 19.90707 45. RY*( 20) C 1 0.00000 3.30088 46. RY*( 21) C 1 0.00001 1.86307 47. RY*( 22) C 1 0.00001 2.58674 48. RY*( 1) C 2 0.00643 1.30923 49. RY*( 2) C 2 0.00219 1.36051 50. RY*( 3) C 2 0.00159 0.43406 51. RY*( 4) C 2 0.00071 1.35478 52. RY*( 5) C 2 0.00064 1.74633 53. RY*( 6) C 2 0.00033 3.16090 54. RY*( 7) C 2 0.00020 1.78829 55. RY*( 8) C 2 0.00012 1.39685 56. RY*( 9) C 2 0.00005 4.02626 57. RY*( 10) C 2 0.00006 2.59710 58. RY*( 11) C 2 0.00003 2.06268 59. RY*( 12) C 2 0.00001 3.06152 60. RY*( 13) C 2 0.00000 1.29320 61. RY*( 14) C 2 0.00000 2.95861 62. RY*( 15) C 2 0.00000 1.34930 63. RY*( 16) C 2 0.00000 2.55635 64. RY*( 17) C 2 0.00001 1.87350 65. RY*( 18) C 2 0.00000 2.79758 66. RY*( 19) C 2 0.00000 18.37897 67. RY*( 20) C 2 0.00000 3.43621 68. RY*( 21) C 2 0.00000 0.43263 69. RY*( 22) C 2 0.00000 2.74581 70. RY*( 1) C 3 0.00655 1.26316 71. RY*( 2) C 3 0.00231 1.30352 72. RY*( 3) C 3 0.00078 0.48283 73. RY*( 4) C 3 0.00068 1.62829 74. RY*( 5) C 3 0.00057 2.00651 75. RY*( 6) C 3 0.00051 2.54520 76. RY*( 7) C 3 0.00022 2.55645 77. RY*( 8) C 3 0.00012 1.86820 78. RY*( 9) C 3 0.00007 1.41116 79. RY*( 10) C 3 0.00005 1.41276 80. RY*( 11) C 3 0.00004 2.56136 81. RY*( 12) C 3 0.00004 2.60001 82. RY*( 13) C 3 0.00000 2.14680 83. RY*( 14) C 3 0.00000 0.49953 84. RY*( 15) C 3 0.00000 1.66466 85. RY*( 16) C 3 0.00000 2.92055 86. RY*( 17) C 3 0.00001 2.77197 87. RY*( 18) C 3 0.00000 2.81013 88. RY*( 19) C 3 0.00000 19.92116 89. RY*( 20) C 3 0.00000 3.30069 90. RY*( 21) C 3 0.00001 1.84409 91. RY*( 22) C 3 0.00001 2.59136 92. RY*( 1) C 4 0.00581 1.31964 93. RY*( 2) C 4 0.00233 1.20384 94. RY*( 3) C 4 0.00108 1.17404 95. RY*( 4) C 4 0.00102 0.90482 96. RY*( 5) C 4 0.00041 1.70166 97. RY*( 6) C 4 0.00037 2.15643 98. RY*( 7) C 4 0.00028 1.66097 99. RY*( 8) C 4 0.00014 2.03140 100. RY*( 9) C 4 0.00015 1.70539 101. RY*( 10) C 4 0.00006 2.93412 102. RY*( 11) C 4 0.00004 1.90860 103. RY*( 12) C 4 0.00003 2.22271 104. RY*( 13) C 4 0.00003 2.71173 105. RY*( 14) C 4 0.00002 2.93899 106. RY*( 15) C 4 0.00000 2.31305 107. RY*( 16) C 4 0.00000 2.91924 108. RY*( 17) C 4 0.00000 0.52199 109. RY*( 18) C 4 0.00000 2.84083 110. RY*( 19) C 4 0.00000 19.07850 111. RY*( 20) C 4 0.00000 3.19139 112. RY*( 21) C 4 0.00001 3.10119 113. RY*( 22) C 4 0.00000 1.95294 114. RY*( 1) C 5 0.00512 1.23649 115. RY*( 2) C 5 0.00442 1.31266 116. RY*( 3) C 5 0.00163 1.50229 117. RY*( 4) C 5 0.00111 2.26942 118. RY*( 5) C 5 0.00102 2.73181 119. RY*( 6) C 5 0.00075 1.96364 120. RY*( 7) C 5 0.00046 2.92081 121. RY*( 8) C 5 0.00039 1.01216 122. RY*( 9) C 5 0.00015 1.61343 123. RY*( 10) C 5 0.00013 2.18012 124. RY*( 11) C 5 0.00009 5.98965 125. RY*( 12) C 5 0.00005 2.59578 126. RY*( 13) C 5 0.00005 3.01274 127. RY*( 14) C 5 0.00003 3.10691 128. RY*( 15) C 5 0.00000 2.37781 129. RY*( 16) C 5 0.00000 1.66955 130. RY*( 17) C 5 0.00000 2.76586 131. RY*( 18) C 5 0.00001 1.32725 132. RY*( 19) C 5 0.00000 15.20745 133. RY*( 20) C 5 0.00000 3.29878 134. RY*( 21) C 5 0.00000 0.70281 135. RY*( 22) C 5 0.00000 1.82796 136. RY*( 1) C 6 0.00582 1.31960 137. RY*( 2) C 6 0.00232 1.20429 138. RY*( 3) C 6 0.00106 1.37442 139. RY*( 4) C 6 0.00102 0.68731 140. RY*( 5) C 6 0.00041 1.74423 141. RY*( 6) C 6 0.00036 2.29798 142. RY*( 7) C 6 0.00030 1.46558 143. RY*( 8) C 6 0.00015 1.58633 144. RY*( 9) C 6 0.00014 2.17190 145. RY*( 10) C 6 0.00006 2.94088 146. RY*( 11) C 6 0.00003 2.18224 147. RY*( 12) C 6 0.00003 3.28253 148. RY*( 13) C 6 0.00003 2.63034 149. RY*( 14) C 6 0.00003 1.68682 150. RY*( 15) C 6 0.00000 2.84230 151. RY*( 16) C 6 0.00000 2.89835 152. RY*( 17) C 6 0.00000 19.15435 153. RY*( 18) C 6 0.00000 2.95610 154. RY*( 19) C 6 0.00000 0.51233 155. RY*( 20) C 6 0.00000 3.13737 156. RY*( 21) C 6 0.00000 1.94069 157. RY*( 22) C 6 0.00000 2.47774 158. RY*( 1) H 7 0.00084 1.17302 159. RY*( 2) H 7 0.00023 1.94842 160. RY*( 3) H 7 0.00016 2.17313 161. RY*( 4) H 7 0.00004 2.58447 162. RY*( 5) H 7 0.00005 2.58265 163. RY*( 1) N 8 0.00285 0.58014 164. RY*( 2) N 8 0.00234 0.82656 165. RY*( 3) N 8 0.00034 1.63902 166. RY*( 4) N 8 0.00029 1.45165 167. RY*( 5) N 8 0.00020 1.16288 168. RY*( 6) N 8 0.00007 2.57628 169. RY*( 7) N 8 0.00007 1.62399 170. RY*( 8) N 8 0.00005 1.30838 171. RY*( 9) N 8 0.00001 0.95270 172. RY*( 10) N 8 0.00000 0.63681 173. RY*( 11) N 8 0.00001 0.87556 174. RY*( 12) N 8 0.00000 4.51583 175. RY*( 13) N 8 0.00000 1.28325 176. RY*( 14) N 8 0.00000 4.79335 177. RY*( 15) N 8 0.00000 3.85469 178. RY*( 16) N 8 0.00000 4.91168 179. RY*( 17) N 8 0.00000 1.29832 180. RY*( 18) N 8 0.00000 4.76663 181. RY*( 19) N 8 0.00000 35.12168 182. RY*( 20) N 8 0.00000 4.87443 183. RY*( 21) N 8 0.00000 2.47294 184. RY*( 22) N 8 0.00000 4.94498 185. RY*( 1) H 9 0.00079 1.19151 186. RY*( 2) H 9 0.00048 1.88424 187. RY*( 3) H 9 0.00021 2.07567 188. RY*( 4) H 9 0.00011 2.16191 189. RY*( 5) H 9 0.00002 2.59089 190. RY*( 1) H 10 0.00079 1.19151 191. RY*( 2) H 10 0.00048 1.88424 192. RY*( 3) H 10 0.00021 2.07567 193. RY*( 4) H 10 0.00011 2.16191 194. RY*( 5) H 10 0.00002 2.59089 195. RY*( 1) H 11 0.00084 1.17302 196. RY*( 2) H 11 0.00023 1.94842 197. RY*( 3) H 11 0.00016 2.17313 198. RY*( 4) H 11 0.00004 2.58447 199. RY*( 5) H 11 0.00005 2.58265 200. RY*( 1) H 12 0.00057 1.12048 201. RY*( 2) H 12 0.00020 1.92269 202. RY*( 3) H 12 0.00016 2.16517 203. RY*( 4) H 12 0.00005 2.59451 204. RY*( 5) H 12 0.00004 2.64302 205. RY*( 1) H 13 0.00051 1.16530 206. RY*( 2) H 13 0.00022 1.93186 207. RY*( 3) H 13 0.00015 2.12665 208. RY*( 4) H 13 0.00005 2.55439 209. RY*( 5) H 13 0.00003 2.66936 210. RY*( 1) H 14 0.00057 1.12048 211. RY*( 2) H 14 0.00020 1.92269 212. RY*( 3) H 14 0.00016 2.16517 213. RY*( 4) H 14 0.00005 2.59451 214. RY*( 5) H 14 0.00004 2.64302 215. BD*( 1) C 1 - C 2 0.01615 0.58265 216. BD*( 2) C 1 - C 2 0.36050 0.03834 222(v),227(v),50(g),28(g) 39(g),68(g) 217. BD*( 1) C 1 - C 6 0.01420 0.58458 218. BD*( 1) C 1 - H 14 0.01362 0.44146 219. BD*( 1) C 2 - C 3 0.01615 0.58265 220. BD*( 1) C 2 - H 13 0.01392 0.44541 221. BD*( 1) C 3 - C 4 0.01420 0.58458 222. BD*( 2) C 3 - C 4 0.34781 0.03589 216(v),227(v),72(g),95(g) 94(g) 223. BD*( 1) C 3 - H 12 0.01362 0.44146 224. BD*( 1) C 4 - C 5 0.02376 0.56541 225. BD*( 1) C 4 - H 11 0.01396 0.42781 226. BD*( 1) C 5 - C 6 0.02377 0.56541 227. BD*( 2) C 5 - C 6 0.40130 0.03239 222(v),216(v),139(g),163(v) 228. BD*( 1) C 5 - N 8 0.01966 0.42587 229. BD*( 1) C 6 - H 7 0.01396 0.42781 230. BD*( 1) N 8 - H 9 0.00743 0.41469 231. BD*( 1) N 8 - H 10 0.00743 0.41469 ------------------------------- Total Lewis 48.58812 ( 97.1762%) Valence non-Lewis 1.32145 ( 2.6429%) Rydberg non-Lewis 0.09043 ( 0.1809%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C6H7N1\BESSELMAN\09-Mar-2 024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\C6H7N aniline Cs\\0,1\C\C,1,1.391769457\C,2,1.391769457,1,118 .9041692\C,3,1.388586114,2,120.7555046,1,0.00706895,0\C,4,1.399777715, 3,120.4901925,2,0.05872796,0\C,1,1.388586114,2,120.7555046,3,-0.007068 95,0\H,6,1.085004501,1,120.002962,2,179.6695533,0\N,5,1.399290511,6,12 0.6637084,1,177.1373664,0\H,8,1.00978504,5,115.0111847,6,157.3379623,0 \H,8,1.00978504,5,115.0111847,6,25.70846832,0\H,4,1.085004501,5,119.50 6293,6,179.6075496,0\H,3,1.083992616,4,119.2432012,5,-179.8961237,0\H, 2,1.082696337,1,120.5479075,6,179.9475081,0\H,1,1.083992616,2,120.0012 788,3,-179.9615797,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-287.6948 885\RMSD=5.166e-09\Dipole=0.4181547,0.3873747,-0.2467832\Quadrupole=2. 9038808,-5.3229953,2.4191145,2.0934632,-0.4390009,-1.2355034\PG=CS [SG (C2H1N1),X(C4H6)]\\@ The archive entry for this job was punched. A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 0 minutes 56.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 56.8 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 9 15:54:33 2024.