Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/269337/Gau-144994.inp" -scrdir="/scratch/webmo-1704971/269337/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 144995. 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 14-Jul-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent =Methanol) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,70=2201,72=3,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------- C7H9N benzyl amine (MeOH) ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 C 6 B6 5 A5 1 D4 0 C 7 B7 6 A6 5 D5 0 C 1 B8 5 A7 6 D6 0 H 9 B9 1 A8 5 D7 0 H 8 B10 9 A9 1 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 6 A12 7 D11 0 H 2 B14 1 A13 5 D12 0 H 2 B15 1 A14 5 D13 0 H 3 B16 4 A15 2 D14 0 Variables: B1 1.51154 B2 1.47622 B3 1.01672 B4 1.39505 B5 1.39414 B6 1.39065 B7 1.39438 B8 1.39837 B9 1.08437 B10 1.08388 B11 1.08362 B12 1.08379 B13 1.08486 B14 1.09711 B15 1.09333 B16 1.01646 A1 111.26459 A2 109.59624 A3 120.8076 A4 120.90064 A5 120.02663 A6 119.59651 A7 118.53003 A8 119.37659 A9 119.8655 A10 120.23166 A11 120.12932 A12 119.67748 A13 108.88422 A14 109.47822 A15 106.13482 D1 65.88584 D2 -110.15032 D3 179.55239 D4 0.02667 D5 0.00725 D6 -0.00383 D7 -179.94926 D8 -179.67014 D9 179.8419 D10 -179.9281 D11 -179.81851 D12 14.89469 D13 131.5624 D14 -118.11901 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 1.511543 3 7 0 1.375716 0.000000 2.046933 4 1 0 1.835423 0.874246 1.805919 5 6 0 -0.412759 1.124855 -0.714483 6 6 0 -0.404772 1.130217 -2.108594 7 6 0 0.017985 0.004052 -2.806406 8 6 0 0.432202 -1.126558 -2.103249 9 6 0 0.423292 -1.125936 -0.713104 10 1 0 0.746253 -2.008143 -0.171563 11 1 0 0.758279 -2.009631 -2.640510 12 1 0 0.023120 0.003684 -3.890014 13 1 0 -0.729636 2.013287 -2.646407 14 1 0 -0.746464 2.005449 -0.175863 15 1 0 -0.596072 0.849857 1.866629 16 1 0 -0.488467 -0.907665 1.876111 17 1 0 1.344077 -0.031925 3.062401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511543 0.000000 3 N 2.466278 1.476224 0.000000 4 H 2.719269 2.054201 1.016722 0.000000 5 C 1.395047 2.528015 3.476975 3.386673 0.000000 6 C 2.426396 3.814003 4.660035 4.517456 1.394144 7 C 2.806466 4.317988 5.039677 5.033275 2.412029 8 C 2.424786 3.810860 4.402654 4.610189 2.776958 9 C 1.398365 2.529024 3.129320 3.512879 2.401051 10 H 2.149178 2.724404 3.057872 3.661269 3.384339 11 H 3.403806 4.674734 5.137311 5.408116 3.860818 12 H 3.890084 5.401607 6.089077 6.040361 3.395734 13 H 3.404286 4.676990 5.523882 5.263093 2.149896 14 H 2.147083 2.725137 3.669645 3.445754 1.084858 15 H 2.135852 1.097108 2.154696 2.432375 2.602185 16 H 2.140619 1.093328 2.080436 2.929266 3.293637 17 H 3.344527 2.052492 1.016463 1.625212 4.323131 6 7 8 9 10 6 C 0.000000 7 C 1.390653 0.000000 8 C 2.406988 1.394375 0.000000 9 C 2.779085 2.413102 1.390174 0.000000 10 H 3.863451 3.394363 2.146447 1.084371 0.000000 11 H 3.390320 2.151853 1.083878 2.146631 2.468977 12 H 2.150727 1.083620 2.153444 3.395428 4.289201 13 H 1.083786 2.149782 3.391683 3.862852 4.947222 14 H 2.149008 3.392600 3.861806 3.385637 4.282190 15 H 3.989686 4.788498 4.552307 3.405567 3.758222 16 H 4.476365 4.797258 4.090337 2.753722 2.632215 17 H 5.581060 6.016868 5.358515 4.037220 3.836841 11 12 13 14 15 11 H 0.000000 12 H 2.480958 0.000000 13 H 4.289265 2.480263 0.000000 14 H 4.945665 4.288851 2.470614 0.000000 15 H 5.506836 5.851354 4.662499 2.351549 0.000000 16 H 4.813374 5.860074 5.389183 3.572590 1.760839 17 H 6.064460 7.076882 6.408874 4.359772 2.443683 16 17 16 H 0.000000 17 H 2.352110 0.000000 Stoichiometry C7H9N Framework group C1[X(C7H9N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441127 0.103570 -0.273374 2 6 0 -1.928379 0.220491 -0.516627 3 7 0 -2.700477 -0.259531 0.646421 4 1 0 -2.537230 0.353767 1.440738 5 6 0 0.345871 1.242032 -0.098179 6 6 0 1.716204 1.136112 0.135502 7 6 0 2.317010 -0.116592 0.196160 8 6 0 1.540843 -1.261789 0.021886 9 6 0 0.174632 -1.150308 -0.209681 10 1 0 -0.423949 -2.044354 -0.344745 11 1 0 2.003164 -2.241262 0.062928 12 1 0 3.382285 -0.202697 0.375066 13 1 0 2.311464 2.031963 0.268572 14 1 0 -0.116450 2.222216 -0.147325 15 1 0 -2.163616 1.257579 -0.786364 16 1 0 -2.208376 -0.403166 -1.369868 17 1 0 -3.694280 -0.198430 0.441925 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6969464 1.4584853 1.1997272 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 0.6293480000D+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 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+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 **** 8 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 **** 9 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 **** 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 **** 15 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 **** 16 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 **** 17 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 286 symmetry adapted cartesian basis functions of A symmetry. There are 270 symmetry adapted basis functions of A symmetry. 270 basis functions, 408 primitive gaussians, 286 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9420404875 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.441127 0.103570 -0.273374 2 C 2 1.9255 1.100 -1.928379 0.220491 -0.516627 3 N 3 1.8300 1.100 -2.700477 -0.259531 0.646421 4 H 4 1.4430 1.100 -2.537230 0.353767 1.440738 5 C 5 1.9255 1.100 0.345871 1.242032 -0.098179 6 C 6 1.9255 1.100 1.716204 1.136112 0.135502 7 C 7 1.9255 1.100 2.317010 -0.116592 0.196160 8 C 8 1.9255 1.100 1.540843 -1.261789 0.021886 9 C 9 1.9255 1.100 0.174632 -1.150308 -0.209681 10 H 10 1.4430 1.100 -0.423949 -2.044354 -0.344745 11 H 11 1.4430 1.100 2.003164 -2.241262 0.062928 12 H 12 1.4430 1.100 3.382285 -0.202697 0.375066 13 H 13 1.4430 1.100 2.311464 2.031963 0.268572 14 H 14 1.4430 1.100 -0.116450 2.222216 -0.147325 15 H 15 1.4430 1.100 -2.163616 1.257579 -0.786364 16 H 16 1.4430 1.100 -2.208376 -0.403166 -1.369868 17 H 17 1.4430 1.100 -3.694280 -0.198430 0.441925 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 270 RedAO= T EigKep= 2.92D-06 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5972763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1003 69. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1267 148. Error on total polarization charges = 0.01594 SCF Done: E(RB3LYP) = -327.016427903 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0045 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.30003 -10.19897 -10.18326 -10.17711 -10.17696 Alpha occ. eigenvalues -- -10.17611 -10.17589 -10.17509 -0.89204 -0.85818 Alpha occ. eigenvalues -- -0.76411 -0.75202 -0.66843 -0.61212 -0.58750 Alpha occ. eigenvalues -- -0.52117 -0.49247 -0.47542 -0.45460 -0.43836 Alpha occ. eigenvalues -- -0.42588 -0.41118 -0.39181 -0.36897 -0.34806 Alpha occ. eigenvalues -- -0.34382 -0.26498 -0.25899 -0.25097 Alpha virt. eigenvalues -- -0.02350 -0.01814 0.00463 0.01673 0.02494 Alpha virt. eigenvalues -- 0.02988 0.04346 0.04825 0.05485 0.06408 Alpha virt. eigenvalues -- 0.06968 0.07734 0.08369 0.09964 0.10673 Alpha virt. eigenvalues -- 0.11628 0.12285 0.12784 0.13054 0.13767 Alpha virt. eigenvalues -- 0.14282 0.14944 0.15792 0.17060 0.17150 Alpha virt. eigenvalues -- 0.17617 0.18037 0.18642 0.19367 0.19609 Alpha virt. eigenvalues -- 0.20395 0.21445 0.21530 0.21843 0.22641 Alpha virt. eigenvalues -- 0.22956 0.23441 0.24192 0.25212 0.25337 Alpha virt. eigenvalues -- 0.26092 0.27152 0.27610 0.28536 0.31168 Alpha virt. eigenvalues -- 0.31618 0.32341 0.33622 0.34304 0.35553 Alpha virt. eigenvalues -- 0.41386 0.46467 0.47947 0.49259 0.50282 Alpha virt. eigenvalues -- 0.50891 0.51507 0.51854 0.52930 0.53127 Alpha virt. eigenvalues -- 0.53538 0.54533 0.55015 0.56070 0.58527 Alpha virt. eigenvalues -- 0.59145 0.60819 0.62467 0.63774 0.63971 Alpha virt. eigenvalues -- 0.64322 0.64779 0.65309 0.67395 0.68313 Alpha virt. eigenvalues -- 0.68664 0.68922 0.70793 0.72686 0.75707 Alpha virt. eigenvalues -- 0.76156 0.76817 0.77225 0.77829 0.80280 Alpha virt. eigenvalues -- 0.80646 0.81519 0.81683 0.82195 0.83344 Alpha virt. eigenvalues -- 0.83662 0.84067 0.85640 0.88404 0.90385 Alpha virt. eigenvalues -- 0.96480 0.98981 0.99927 1.03854 1.05441 Alpha virt. eigenvalues -- 1.08783 1.13133 1.13508 1.15299 1.17847 Alpha virt. eigenvalues -- 1.18854 1.19887 1.22801 1.25118 1.27853 Alpha virt. eigenvalues -- 1.29849 1.30301 1.32158 1.32437 1.33600 Alpha virt. eigenvalues -- 1.35378 1.37374 1.38656 1.39879 1.44338 Alpha virt. eigenvalues -- 1.48051 1.48543 1.51531 1.52810 1.54914 Alpha virt. eigenvalues -- 1.56388 1.59367 1.61132 1.63956 1.67919 Alpha virt. eigenvalues -- 1.68926 1.71697 1.75856 1.78039 1.78868 Alpha virt. eigenvalues -- 1.79177 1.86344 1.91506 1.93081 1.98497 Alpha virt. eigenvalues -- 1.99220 2.02776 2.11377 2.16273 2.21546 Alpha virt. eigenvalues -- 2.23676 2.30069 2.32751 2.33835 2.34574 Alpha virt. eigenvalues -- 2.36022 2.37945 2.46122 2.56591 2.60055 Alpha virt. eigenvalues -- 2.64158 2.65952 2.66614 2.67167 2.71416 Alpha virt. eigenvalues -- 2.72870 2.74656 2.75338 2.77042 2.77590 Alpha virt. eigenvalues -- 2.80919 2.83714 2.84102 2.85712 2.87885 Alpha virt. eigenvalues -- 2.90087 2.95125 2.97033 3.05557 3.07631 Alpha virt. eigenvalues -- 3.09240 3.10796 3.14967 3.15975 3.17410 Alpha virt. eigenvalues -- 3.24808 3.26257 3.29043 3.30184 3.30354 Alpha virt. eigenvalues -- 3.32033 3.34643 3.38722 3.41286 3.42450 Alpha virt. eigenvalues -- 3.43936 3.47035 3.48477 3.51761 3.52645 Alpha virt. eigenvalues -- 3.55110 3.56289 3.59139 3.59839 3.61613 Alpha virt. eigenvalues -- 3.63649 3.65195 3.66848 3.70986 3.73726 Alpha virt. eigenvalues -- 3.75209 3.77441 3.78712 3.84723 3.87166 Alpha virt. eigenvalues -- 3.88678 3.92408 3.93713 3.95655 3.96993 Alpha virt. eigenvalues -- 4.07630 4.09305 4.16310 4.19743 4.31111 Alpha virt. eigenvalues -- 4.53266 4.57585 4.65796 4.80428 4.82706 Alpha virt. eigenvalues -- 4.84405 4.91802 5.00712 5.09625 5.11073 Alpha virt. eigenvalues -- 5.22249 5.28596 5.30374 23.64460 23.92141 Alpha virt. eigenvalues -- 23.99856 24.05173 24.09168 24.11195 24.18466 Alpha virt. eigenvalues -- 35.62481 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30003 -10.19897 -10.18326 -10.17711 -10.17696 1 1 C 1S -0.00000 0.00485 0.56213 -0.00487 0.00208 2 2S 0.00002 0.00383 0.46249 -0.00383 0.00171 3 2PX -0.00007 -0.00049 -0.00031 0.00024 -0.00005 4 2PY -0.00002 0.00004 0.00005 0.00005 -0.00043 5 2PZ -0.00001 -0.00012 -0.00011 0.00004 -0.00002 6 3S 0.00026 0.00285 0.02362 -0.00132 -0.00001 7 3PX 0.00062 0.00085 0.00233 -0.00158 0.00012 8 3PY 0.00009 0.00000 -0.00029 -0.00019 0.00208 9 3PZ 0.00002 0.00021 0.00057 -0.00027 0.00008 10 4S -0.00316 -0.00322 -0.00992 -0.00952 -0.00142 11 4PX 0.00087 -0.00847 0.00313 0.00069 0.00014 12 4PY -0.00138 0.00170 -0.00084 -0.00106 -0.00048 13 4PZ 0.00011 -0.00101 0.00021 0.00015 -0.00005 14 5S 0.02833 0.05893 0.06935 -0.02724 0.00308 15 5PX -0.00238 -0.00314 0.02112 0.02837 -0.00044 16 5PY -0.01276 0.01531 -0.00550 -0.00475 0.00344 17 5PZ -0.00141 -0.00023 0.00473 0.00432 0.00028 18 6D 0 -0.00003 -0.00018 -0.00101 0.00017 0.00001 19 6D+1 0.00009 0.00016 0.00028 -0.00003 0.00001 20 6D-1 0.00009 0.00000 0.00004 -0.00002 -0.00000 21 6D+2 -0.00005 0.00045 0.00003 0.00013 0.00003 22 6D-2 -0.00004 -0.00009 -0.00001 -0.00002 -0.00002 23 7D 0 0.00032 0.00125 0.00103 -0.00008 -0.00010 24 7D+1 -0.00046 -0.00203 -0.00111 -0.00040 0.00018 25 7D-1 -0.00048 0.00025 0.00032 0.00006 0.00077 26 7D+2 -0.00026 -0.00774 -0.00474 -0.00198 -0.00001 27 7D-2 0.00036 0.00154 0.00077 -0.00019 0.00437 28 2 C 1S 0.00002 0.56304 -0.00483 0.00015 -0.00003 29 2S -0.00007 0.46298 -0.00411 0.00017 -0.00003 30 2PX -0.00004 -0.00024 0.00026 0.00003 -0.00000 31 2PY -0.00009 -0.00019 -0.00000 0.00001 -0.00022 32 2PZ 0.00012 0.00054 0.00007 0.00001 -0.00003 33 3S 0.00002 0.02159 0.00097 -0.00052 -0.00012 34 3PX -0.00064 0.00165 0.00088 -0.00010 0.00006 35 3PY -0.00004 0.00003 -0.00013 -0.00005 0.00102 36 3PZ 0.00044 -0.00088 -0.00006 -0.00007 0.00011 37 4S 0.01017 -0.01181 0.00924 0.00611 0.00284 38 4PX 0.00061 -0.00381 0.00158 0.00352 -0.00007 39 4PY -0.00136 0.00025 -0.00072 0.00001 -0.00077 40 4PZ 0.00253 -0.00198 0.00065 0.00039 0.00062 41 5S -0.01783 -0.02871 0.00634 0.04914 0.00106 42 5PX -0.00264 -0.00580 0.00036 0.01047 0.00048 43 5PY 0.00134 -0.00065 0.00039 -0.00067 -0.00028 44 5PZ -0.00248 -0.00095 0.00021 0.00170 0.00004 45 6D 0 0.00007 -0.00011 -0.00008 0.00011 -0.00002 46 6D+1 -0.00009 0.00017 0.00009 -0.00004 0.00002 47 6D-1 -0.00005 0.00001 0.00001 0.00000 0.00003 48 6D+2 -0.00006 0.00008 0.00013 -0.00008 -0.00001 49 6D-2 0.00003 -0.00001 -0.00004 -0.00000 0.00009 50 7D 0 -0.00028 0.00034 0.00025 -0.00061 0.00017 51 7D+1 0.00001 0.00012 -0.00044 0.00020 -0.00005 52 7D-1 0.00019 0.00071 0.00011 -0.00006 -0.00002 53 7D+2 0.00029 -0.00083 -0.00055 0.00036 0.00029 54 7D-2 0.00005 0.00006 0.00040 -0.00011 0.00121 55 3 N 1S 0.55739 -0.00002 0.00000 -0.00000 0.00000 56 2S 0.46571 -0.00008 0.00002 -0.00001 -0.00001 57 2PX -0.00019 0.00021 0.00009 -0.00001 -0.00001 58 2PY 0.00113 0.00010 0.00002 -0.00001 0.00002 59 2PZ -0.00045 -0.00024 0.00001 -0.00001 -0.00001 60 3S 0.01622 0.00065 -0.00011 0.00018 0.00020 61 3PX -0.00068 -0.00048 -0.00048 0.00006 0.00008 62 3PY 0.00063 -0.00010 -0.00010 0.00003 -0.00010 63 3PZ 0.00062 0.00023 0.00002 -0.00002 0.00003 64 4S -0.01079 0.00105 -0.00132 -0.00074 -0.00200 65 4PX -0.00359 -0.00140 -0.00007 -0.00001 -0.00034 66 4PY -0.00054 -0.00004 -0.00012 -0.00005 0.00015 67 4PZ 0.00390 0.00081 0.00097 0.00028 0.00108 68 5S 0.00713 0.00467 -0.00084 0.00060 0.00051 69 5PX 0.00182 0.00055 -0.00048 0.00020 -0.00024 70 5PY 0.00036 0.00074 -0.00005 -0.00002 -0.00001 71 5PZ -0.00138 -0.00048 -0.00023 -0.00010 -0.00016 72 6D 0 0.00013 0.00012 0.00006 0.00001 0.00002 73 6D+1 -0.00008 -0.00018 0.00001 -0.00003 -0.00001 74 6D-1 0.00006 -0.00013 0.00003 0.00000 0.00001 75 6D+2 0.00019 -0.00002 -0.00011 -0.00001 0.00004 76 6D-2 0.00013 0.00006 -0.00002 -0.00001 -0.00001 77 7D 0 -0.00052 -0.00084 -0.00042 -0.00009 -0.00013 78 7D+1 0.00117 0.00121 0.00015 0.00007 0.00003 79 7D-1 0.00119 0.00076 -0.00012 -0.00003 -0.00002 80 7D+2 0.00027 0.00043 0.00059 -0.00002 -0.00029 81 7D-2 -0.00037 -0.00048 0.00004 0.00011 0.00002 82 4 H 1S -0.00010 -0.00017 0.00016 -0.00000 0.00001 83 2S -0.00241 -0.00013 -0.00019 0.00007 -0.00010 84 3S 0.00026 -0.00133 -0.00027 0.00008 -0.00035 85 4PX 0.00042 0.00010 -0.00020 -0.00005 0.00002 86 4PY 0.00110 0.00008 -0.00002 -0.00003 -0.00006 87 4PZ 0.00134 0.00001 0.00001 0.00001 0.00002 88 5 C 1S 0.00000 -0.00011 0.02177 0.09101 -0.11309 89 2S -0.00001 -0.00002 0.01799 0.07506 -0.09295 90 2PX 0.00004 -0.00017 -0.00055 0.00059 -0.00043 91 2PY 0.00000 0.00002 -0.00056 -0.00006 -0.00015 92 2PZ -0.00006 -0.00004 -0.00011 0.00010 -0.00008 93 3S 0.00009 -0.00136 0.00108 0.00257 -0.00671 94 3PX -0.00021 0.00097 0.00224 -0.00244 0.00127 95 3PY -0.00006 0.00048 0.00215 0.00072 0.00147 96 3PZ 0.00025 0.00025 0.00045 -0.00040 0.00029 97 4S 0.00248 0.00074 -0.00071 -0.00085 0.00018 98 4PX 0.00152 0.00065 0.00268 -0.00289 -0.00017 99 4PY -0.00030 -0.00256 0.00034 -0.00259 0.00082 100 4PZ 0.00010 0.00007 0.00049 -0.00058 -0.00005 101 5S -0.01091 -0.05477 -0.05377 0.01103 0.01164 102 5PX -0.01091 0.00326 -0.00621 0.00303 0.00585 103 5PY -0.00159 0.00938 0.00682 0.00024 0.00178 104 5PZ -0.00123 0.00096 -0.00153 0.00064 0.00098 105 6D 0 -0.00003 0.00011 0.00002 -0.00007 0.00025 106 6D+1 -0.00005 -0.00004 -0.00000 -0.00000 -0.00009 107 6D-1 0.00000 -0.00000 -0.00001 0.00001 -0.00004 108 6D+2 0.00002 0.00003 0.00006 -0.00010 0.00001 109 6D-2 0.00003 0.00002 -0.00005 -0.00001 -0.00013 110 7D 0 0.00003 -0.00107 0.00046 0.00017 -0.00065 111 7D+1 0.00008 -0.00043 -0.00034 -0.00074 0.00070 112 7D-1 -0.00027 -0.00058 -0.00109 0.00012 -0.00013 113 7D+2 0.00007 -0.00352 -0.00020 -0.00401 0.00272 114 7D-2 -0.00033 -0.00380 -0.00624 0.00004 -0.00045 115 6 C 1S 0.00000 -0.00008 0.00028 0.38086 -0.35318 116 2S -0.00000 -0.00003 0.00032 0.31347 -0.29055 117 2PX -0.00002 -0.00008 -0.00024 0.00012 0.00009 118 2PY -0.00001 -0.00012 -0.00012 -0.00028 -0.00031 119 2PZ 0.00002 -0.00002 -0.00004 0.00001 0.00001 120 3S 0.00002 -0.00005 -0.00080 0.01497 -0.01494 121 3PX 0.00010 0.00036 0.00171 -0.00074 0.00010 122 3PY 0.00007 0.00058 0.00083 0.00111 0.00226 123 3PZ -0.00007 0.00008 0.00031 -0.00010 0.00008 124 4S -0.00202 0.00651 0.00279 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-0.000003 -0.011402 0.027966 12 H -0.005048 0.000459 -0.000027 0.000000 0.030668 -0.084256 13 H 0.019501 0.001879 -0.000001 0.000010 -0.065137 0.443713 14 H -0.078023 -0.009598 0.000406 0.000082 0.424754 -0.042166 15 H -0.070004 0.473942 -0.066450 -0.005885 -0.005198 0.030406 16 H -0.027194 0.434149 -0.058911 0.007999 0.027242 -0.005038 17 H 0.014430 -0.059466 0.392218 -0.036524 0.009658 0.001263 7 8 9 10 11 12 1 C -0.457912 0.335532 0.053495 -0.063192 0.030325 -0.005048 2 C 0.029555 -0.139390 0.040015 -0.011753 0.000712 0.000459 3 N -0.001746 -0.010049 0.002188 0.004319 0.000184 -0.000027 4 H 0.000007 -0.000431 0.012410 0.000210 -0.000003 0.000000 5 C 0.284084 -0.501323 0.174816 0.041249 -0.011402 0.030668 6 C 0.191055 0.360045 -0.443563 -0.011619 0.027966 -0.084256 7 C 5.277582 0.180326 0.245585 0.029792 -0.086381 0.456731 8 C 0.180326 5.474721 0.102425 -0.075594 0.457260 -0.087014 9 C 0.245585 0.102425 5.794067 0.426756 -0.077801 0.030150 10 H 0.029792 -0.075594 0.426756 0.561950 -0.005685 -0.000373 11 H -0.086381 0.457260 -0.077801 -0.005685 0.566546 -0.005066 12 H 0.456731 -0.087014 0.030150 -0.000373 -0.005066 0.566427 13 H -0.074372 0.024762 -0.009004 0.000093 -0.000369 -0.005238 14 H 0.027097 -0.007192 0.018737 -0.000348 0.000094 -0.000371 15 H -0.002843 -0.003729 -0.040020 0.000204 0.000022 -0.000002 16 H 0.001423 -0.003446 -0.034913 0.002247 -0.000025 -0.000002 17 H -0.000004 -0.000669 -0.000335 -0.000383 -0.000001 0.000000 13 14 15 16 17 1 C 0.019501 -0.078023 -0.070004 -0.027194 0.014430 2 C 0.001879 -0.009598 0.473942 0.434149 -0.059466 3 N -0.000001 0.000406 -0.066450 -0.058911 0.392218 4 H 0.000010 0.000082 -0.005885 0.007999 -0.036524 5 C -0.065137 0.424754 -0.005198 0.027242 0.009658 6 C 0.443713 -0.042166 0.030406 -0.005038 0.001263 7 C -0.074372 0.027097 -0.002843 0.001423 -0.000004 8 C 0.024762 -0.007192 -0.003729 -0.003446 -0.000669 9 C -0.009004 0.018737 -0.040020 -0.034913 -0.000335 10 H 0.000093 -0.000348 0.000204 0.002247 -0.000383 11 H -0.000369 0.000094 0.000022 -0.000025 -0.000001 12 H -0.005238 -0.000371 -0.000002 -0.000002 0.000000 13 H 0.566082 -0.005510 -0.000061 0.000018 -0.000001 14 H -0.005510 0.564192 0.006415 0.000154 -0.000079 15 H -0.000061 0.006415 0.623560 -0.043039 -0.002386 16 H 0.000018 0.000154 -0.043039 0.582526 -0.005107 17 H -0.000001 -0.000079 -0.002386 -0.005107 0.450535 Mulliken charges: 1 1 C 0.776105 2 C -0.372977 3 N -0.532279 4 H 0.227694 5 C -0.438511 6 C -0.136347 7 C -0.099978 8 C -0.106235 9 C -0.295007 10 H 0.102129 11 H 0.103624 12 H 0.102962 13 H 0.103634 14 H 0.101355 15 H 0.105067 16 H 0.121915 17 H 0.236850 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.776105 2 C -0.145995 3 N -0.067735 5 C -0.337156 6 C -0.032713 7 C 0.002984 8 C -0.002611 9 C -0.192879 Electronic spatial extent (au): = 1018.8901 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7842 Y= 1.5678 Z= -0.3923 Tot= 1.7963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3930 YY= -46.0306 ZZ= -51.6447 XY= -3.8680 XZ= 2.0965 YZ= 2.4079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6298 YY= -0.0079 ZZ= -5.6219 XY= -3.8680 XZ= 2.0965 YZ= 2.4079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.7605 YYY= 2.7407 ZZZ= 2.4761 XYY= 5.4749 XXY= 8.6848 XXZ= 2.5116 XZZ= -9.4293 YZZ= 2.1906 YYZ= -1.5550 XYZ= -4.9245 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -809.6063 YYYY= -301.6061 ZZZZ= -110.1439 XXXY= -19.9992 XXXZ= 6.1678 YYYX= -7.8491 YYYZ= 4.7914 ZZZX= -7.1559 ZZZY= 4.9921 XXYY= -215.1513 XXZZ= -183.7429 YYZZ= -80.7104 XXYZ= 13.8787 YYXZ= 6.6796 ZZXY= -5.0896 N-N= 3.409420404875D+02 E-N=-1.441373763899D+03 KE= 3.255598426683D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.300028 22.052712 2 O -10.198968 15.957280 3 O -10.183255 15.952876 4 O -10.177115 15.950421 5 O -10.176959 15.950541 6 O -10.176105 15.953910 7 O -10.175895 15.954608 8 O -10.175088 15.953056 9 O -0.892045 1.699205 10 O -0.858176 1.562928 11 O -0.764115 1.631753 12 O -0.752024 1.609266 13 O -0.668433 1.555929 14 O -0.612117 1.451717 15 O -0.587497 1.463281 16 O -0.521167 1.045276 17 O -0.492473 1.260616 18 O -0.475416 1.311574 19 O -0.454603 1.344947 20 O -0.438359 1.435336 21 O -0.425877 1.244119 22 O -0.411182 1.331166 23 O -0.391810 1.256007 24 O -0.368973 1.024619 25 O -0.348056 1.443429 26 O -0.343816 1.490090 27 O -0.264975 1.209585 28 O -0.258993 1.211878 29 O -0.250972 1.471796 30 V -0.023498 1.194971 31 V -0.018141 1.245608 32 V 0.004627 0.370937 33 V 0.016733 0.368250 34 V 0.024942 0.271248 35 V 0.029884 0.305837 36 V 0.043459 0.293161 37 V 0.048251 0.281465 38 V 0.054853 0.299963 39 V 0.064075 0.281446 40 V 0.069682 0.324442 41 V 0.077344 0.287224 42 V 0.083694 0.295302 43 V 0.099638 0.341937 44 V 0.106731 0.438434 45 V 0.116279 0.449218 46 V 0.122851 0.817884 47 V 0.127838 0.394188 48 V 0.130538 0.365142 49 V 0.137670 0.428502 50 V 0.142824 0.417889 51 V 0.149442 0.528051 52 V 0.157915 0.591652 53 V 0.170602 0.511851 54 V 0.171503 0.441300 55 V 0.176167 0.647291 56 V 0.180369 0.506512 57 V 0.186419 0.687850 58 V 0.193670 0.560464 59 V 0.196087 0.789526 60 V 0.203954 0.632775 61 V 0.214453 0.794003 62 V 0.215296 0.634400 63 V 0.218425 0.764793 64 V 0.226408 0.796939 65 V 0.229558 0.820177 66 V 0.234415 0.753769 67 V 0.241924 0.780441 68 V 0.252117 0.543074 69 V 0.253369 0.805453 70 V 0.260916 0.750769 71 V 0.271522 0.881673 72 V 0.276104 1.010519 73 V 0.285364 1.031187 74 V 0.311684 0.929580 75 V 0.316183 1.159893 76 V 0.323407 1.356644 77 V 0.336218 1.249386 78 V 0.343043 1.412047 79 V 0.355535 1.442171 80 V 0.413862 1.020180 81 V 0.464668 1.108790 82 V 0.479472 1.399191 83 V 0.492585 1.564108 84 V 0.502824 1.295428 85 V 0.508911 1.464219 86 V 0.515068 1.384125 87 V 0.518536 1.465894 88 V 0.529301 1.464640 89 V 0.531274 1.421118 90 V 0.535382 1.275221 91 V 0.545329 1.594031 92 V 0.550149 1.445981 93 V 0.560699 1.426430 94 V 0.585269 1.506579 95 V 0.591452 1.481272 96 V 0.608193 1.578725 97 V 0.624666 1.589576 98 V 0.637743 1.717550 99 V 0.639712 1.517359 100 V 0.643217 1.733046 101 V 0.647788 1.668533 102 V 0.653085 1.809627 103 V 0.673948 1.520586 104 V 0.683125 1.640590 105 V 0.686641 1.584821 106 V 0.689225 1.742682 107 V 0.707935 1.995397 108 V 0.726861 2.111277 109 V 0.757073 1.662233 110 V 0.761558 1.522798 111 V 0.768169 1.803750 112 V 0.772250 1.914215 113 V 0.778295 2.117062 114 V 0.802797 1.971477 115 V 0.806461 1.839335 116 V 0.815187 1.941242 117 V 0.816831 1.800030 118 V 0.821947 1.599830 119 V 0.833442 1.685096 120 V 0.836620 1.697132 121 V 0.840675 1.811769 122 V 0.856404 1.660166 123 V 0.884041 2.002304 124 V 0.903853 1.851847 125 V 0.964803 1.684755 126 V 0.989808 1.712694 127 V 0.999272 1.711391 128 V 1.038542 1.799087 129 V 1.054408 1.765137 130 V 1.087825 1.672578 131 V 1.131330 2.148572 132 V 1.135076 1.870401 133 V 1.152994 1.994319 134 V 1.178468 1.978386 135 V 1.188543 1.906811 136 V 1.198869 1.943919 137 V 1.228010 2.204392 138 V 1.251180 2.258477 139 V 1.278528 2.288365 140 V 1.298494 2.254291 141 V 1.303007 2.141653 142 V 1.321584 2.513940 143 V 1.324370 2.448992 144 V 1.336000 2.397848 145 V 1.353781 2.316728 146 V 1.373738 2.268195 147 V 1.386565 2.388573 148 V 1.398788 2.382849 149 V 1.443383 2.546898 150 V 1.480508 2.497046 151 V 1.485435 2.450403 152 V 1.515306 2.500219 153 V 1.528096 2.415524 154 V 1.549136 2.769405 155 V 1.563883 2.440205 156 V 1.593665 2.632050 157 V 1.611323 2.699143 158 V 1.639565 2.432091 159 V 1.679189 2.441249 160 V 1.689263 2.430304 161 V 1.716969 2.786628 162 V 1.758560 3.074074 163 V 1.780394 2.597654 164 V 1.788679 2.940592 165 V 1.791771 2.791103 166 V 1.863440 2.747314 167 V 1.915055 2.658184 168 V 1.930807 2.948380 169 V 1.984970 2.791154 170 V 1.992199 2.702229 171 V 2.027760 2.812112 172 V 2.113775 3.042913 173 V 2.162734 3.049952 174 V 2.215458 3.980329 175 V 2.236764 3.683379 176 V 2.300691 3.567794 177 V 2.327515 3.637373 178 V 2.338351 4.402779 179 V 2.345738 4.067795 180 V 2.360219 3.724678 181 V 2.379451 3.624300 182 V 2.461217 4.133334 183 V 2.565912 4.136916 184 V 2.600547 4.444569 185 V 2.641584 4.183004 186 V 2.659518 4.511239 187 V 2.666140 4.862936 188 V 2.671670 3.809022 189 V 2.714159 4.267991 190 V 2.728704 4.242767 191 V 2.746563 4.182229 192 V 2.753379 4.193092 193 V 2.770421 4.221593 194 V 2.775905 4.482575 195 V 2.809193 4.447230 196 V 2.837143 6.086126 197 V 2.841022 6.194787 198 V 2.857117 4.756745 199 V 2.878855 5.097512 200 V 2.900867 5.754277 201 V 2.951249 5.762306 202 V 2.970326 5.119505 203 V 3.055569 5.547921 204 V 3.076310 5.439164 205 V 3.092400 5.079040 206 V 3.107956 5.991192 207 V 3.149672 5.125739 208 V 3.159747 5.203631 209 V 3.174101 5.192548 210 V 3.248083 5.497313 211 V 3.262568 5.447167 212 V 3.290431 4.996054 213 V 3.301838 5.190507 214 V 3.303539 4.995193 215 V 3.320328 5.110373 216 V 3.346429 5.943331 217 V 3.387218 5.838723 218 V 3.412861 6.288186 219 V 3.424498 5.842476 220 V 3.439363 6.087708 221 V 3.470347 6.113550 222 V 3.484769 5.876214 223 V 3.517610 5.379207 224 V 3.526455 5.896088 225 V 3.551103 6.421934 226 V 3.562889 5.736030 227 V 3.591395 5.402833 228 V 3.598391 5.404538 229 V 3.616132 6.332849 230 V 3.636491 5.440808 231 V 3.651950 5.922886 232 V 3.668479 5.505025 233 V 3.709861 5.940789 234 V 3.737256 6.242393 235 V 3.752089 6.185981 236 V 3.774413 6.001906 237 V 3.787122 5.684505 238 V 3.847235 5.986720 239 V 3.871664 6.138376 240 V 3.886779 5.851431 241 V 3.924083 6.357691 242 V 3.937135 6.144927 243 V 3.956555 6.250737 244 V 3.969929 5.926141 245 V 4.076295 6.099627 246 V 4.093046 5.961663 247 V 4.163101 8.487067 248 V 4.197427 6.533520 249 V 4.311109 6.608869 250 V 4.532659 6.804993 251 V 4.575846 7.050953 252 V 4.657958 7.185485 253 V 4.804277 9.027257 254 V 4.827058 7.716160 255 V 4.844053 8.254221 256 V 4.918017 8.322656 257 V 5.007119 7.816420 258 V 5.096252 7.514045 259 V 5.110726 7.507162 260 V 5.222489 7.829620 261 V 5.285955 8.033667 262 V 5.303738 8.242233 263 V 23.644595 60.268109 264 V 23.921406 60.308128 265 V 23.998561 60.350905 266 V 24.051728 60.386732 267 V 24.091681 60.436281 268 V 24.111951 60.410486 269 V 24.184660 60.453407 270 V 35.624808 89.015786 Total kinetic energy from orbitals= 3.255598426683D+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: C7H9N benzyl amine (MeOH) Storage needed: 219900 in NPA, 292726 in NBO (********** available) GSVD: LWork= 32580 too small for GESVD, short by 46800 words or 46800 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99901 -10.03596 2 C 1 S Val( 2S) 0.89276 -0.14273 3 C 1 S Ryd( 3S) 0.00110 0.99037 4 C 1 S Ryd( 4S) 0.00039 1.80154 5 C 1 S Ryd( 5S) 0.00001 21.08584 6 C 1 px Val( 2p) 1.05660 -0.05774 7 C 1 px Ryd( 4p) 0.00684 1.26356 8 C 1 px Ryd( 3p) 0.00056 0.74334 9 C 1 px Ryd( 5p) 0.00009 3.39159 10 C 1 py Val( 2p) 1.08417 -0.05594 11 C 1 py Ryd( 4p) 0.00352 0.99633 12 C 1 py Ryd( 3p) 0.00043 0.70813 13 C 1 py Ryd( 5p) 0.00015 3.48493 14 C 1 pz Val( 2p) 0.99415 -0.10199 15 C 1 pz Ryd( 3p) 0.00233 0.60144 16 C 1 pz Ryd( 4p) 0.00037 0.60427 17 C 1 pz Ryd( 5p) 0.00005 2.65019 18 C 1 dxy Ryd( 3d) 0.00076 1.95820 19 C 1 dxy Ryd( 4d) 0.00086 3.68354 20 C 1 dxz Ryd( 3d) 0.00052 1.21714 21 C 1 dxz Ryd( 4d) 0.00025 3.52030 22 C 1 dyz Ryd( 3d) 0.00006 1.21317 23 C 1 dyz Ryd( 4d) 0.00036 3.44708 24 C 1 dx2y2 Ryd( 3d) 0.00087 2.19901 25 C 1 dx2y2 Ryd( 4d) 0.00073 3.56786 26 C 1 dz2 Ryd( 3d) 0.00112 1.66553 27 C 1 dz2 Ryd( 4d) 0.00011 3.54389 28 C 2 S Cor( 1S) 1.99922 -10.06312 29 C 2 S Val( 2S) 0.99992 -0.22153 30 C 2 S Ryd( 3S) 0.00339 0.97805 31 C 2 S Ryd( 4S) 0.00020 1.03737 32 C 2 S Ryd( 5S) 0.00000 22.84148 33 C 2 px Val( 2p) 1.00271 -0.08052 34 C 2 px Ryd( 4p) 0.00226 0.65574 35 C 2 px Ryd( 3p) 0.00052 0.35688 36 C 2 px Ryd( 5p) 0.00016 3.11657 37 C 2 py Val( 2p) 1.16741 -0.08979 38 C 2 py Ryd( 4p) 0.00587 0.78275 39 C 2 py Ryd( 3p) 0.00020 0.36713 40 C 2 py Ryd( 5p) 0.00013 3.19795 41 C 2 pz Val( 2p) 1.00376 -0.08779 42 C 2 pz Ryd( 4p) 0.00130 0.58611 43 C 2 pz Ryd( 3p) 0.00017 0.33243 44 C 2 pz Ryd( 5p) 0.00016 3.05540 45 C 2 dxy Ryd( 3d) 0.00034 1.97101 46 C 2 dxy Ryd( 4d) 0.00015 2.75334 47 C 2 dxz Ryd( 3d) 0.00092 1.98444 48 C 2 dxz Ryd( 4d) 0.00016 2.84815 49 C 2 dyz Ryd( 3d) 0.00141 2.00424 50 C 2 dyz Ryd( 4d) 0.00007 2.83098 51 C 2 dx2y2 Ryd( 3d) 0.00154 2.13772 52 C 2 dx2y2 Ryd( 4d) 0.00015 3.11283 53 C 2 dz2 Ryd( 3d) 0.00092 2.00305 54 C 2 dz2 Ryd( 4d) 0.00018 2.87851 55 N 3 S Cor( 1S) 1.99953 -14.13088 56 N 3 S Val( 2S) 1.43349 -0.58095 57 N 3 S Ryd( 3S) 0.00110 0.79563 58 N 3 S Ryd( 4S) 0.00022 1.67955 59 N 3 S Ryd( 5S) 0.00000 34.90061 60 N 3 px Val( 2p) 1.34696 -0.18532 61 N 3 px Ryd( 3p) 0.00290 0.58723 62 N 3 px Ryd( 4p) 0.00025 0.60656 63 N 3 px Ryd( 5p) 0.00001 4.39713 64 N 3 py Val( 2p) 1.75796 -0.22405 65 N 3 py Ryd( 3p) 0.00661 0.46622 66 N 3 py Ryd( 4p) 0.00029 0.61430 67 N 3 py Ryd( 5p) 0.00002 4.03286 68 N 3 pz Val( 2p) 1.30196 -0.18714 69 N 3 pz Ryd( 3p) 0.00269 0.52681 70 N 3 pz Ryd( 4p) 0.00029 0.58565 71 N 3 pz Ryd( 5p) 0.00005 4.30566 72 N 3 dxy Ryd( 3d) 0.00251 1.27549 73 N 3 dxy Ryd( 4d) 0.00004 4.83478 74 N 3 dxz Ryd( 3d) 0.00095 1.49722 75 N 3 dxz Ryd( 4d) 0.00003 4.99036 76 N 3 dyz Ryd( 3d) 0.00386 1.57844 77 N 3 dyz Ryd( 4d) 0.00005 5.02572 78 N 3 dx2y2 Ryd( 3d) 0.00393 1.52957 79 N 3 dx2y2 Ryd( 4d) 0.00006 4.99429 80 N 3 dz2 Ryd( 3d) 0.00127 1.45319 81 N 3 dz2 Ryd( 4d) 0.00009 4.96421 82 H 4 S Val( 1S) 0.63966 0.09620 83 H 4 S Ryd( 2S) 0.00096 0.74098 84 H 4 S Ryd( 3S) 0.00026 2.22371 85 H 4 px Ryd( 2p) 0.00019 2.09096 86 H 4 py Ryd( 2p) 0.00041 2.26633 87 H 4 pz Ryd( 2p) 0.00026 2.53539 88 C 5 S Cor( 1S) 1.99903 -10.02569 89 C 5 S Val( 2S) 0.94369 -0.15972 90 C 5 S Ryd( 4S) 0.00133 1.02918 91 C 5 S Ryd( 3S) 0.00012 0.73587 92 C 5 S Ryd( 5S) 0.00001 21.81567 93 C 5 px Val( 2p) 1.08669 -0.05553 94 C 5 px Ryd( 4p) 0.00496 0.93635 95 C 5 px Ryd( 3p) 0.00041 0.49091 96 C 5 px Ryd( 5p) 0.00016 3.44998 97 C 5 py Val( 2p) 1.15622 -0.05531 98 C 5 py Ryd( 4p) 0.00585 1.02853 99 C 5 py Ryd( 3p) 0.00035 0.48677 100 C 5 py Ryd( 5p) 0.00010 3.42447 101 C 5 pz Val( 2p) 1.00374 -0.10952 102 C 5 pz Ryd( 4p) 0.00158 0.52020 103 C 5 pz Ryd( 3p) 0.00042 0.34118 104 C 5 pz Ryd( 5p) 0.00003 2.83175 105 C 5 dxy Ryd( 3d) 0.00086 2.05854 106 C 5 dxy Ryd( 4d) 0.00073 3.57682 107 C 5 dxz Ryd( 3d) 0.00036 1.49281 108 C 5 dxz Ryd( 4d) 0.00014 3.10363 109 C 5 dyz Ryd( 3d) 0.00039 1.38657 110 C 5 dyz Ryd( 4d) 0.00006 3.02922 111 C 5 dx2y2 Ryd( 3d) 0.00080 2.10706 112 C 5 dx2y2 Ryd( 4d) 0.00044 3.59113 113 C 5 dz2 Ryd( 3d) 0.00122 1.77021 114 C 5 dz2 Ryd( 4d) 0.00007 3.30443 115 C 6 S Cor( 1S) 1.99915 -10.02959 116 C 6 S Val( 2S) 0.95194 -0.16777 117 C 6 S Ryd( 3S) 0.00135 1.19671 118 C 6 S Ryd( 4S) 0.00013 1.45715 119 C 6 S Ryd( 5S) 0.00000 20.79421 120 C 6 px Val( 2p) 1.09363 -0.05286 121 C 6 px Ryd( 4p) 0.00523 0.88749 122 C 6 px Ryd( 3p) 0.00035 0.47149 123 C 6 px Ryd( 5p) 0.00017 3.38496 124 C 6 py Val( 2p) 1.14150 -0.05537 125 C 6 py Ryd( 4p) 0.00655 1.01585 126 C 6 py Ryd( 3p) 0.00026 0.40072 127 C 6 py Ryd( 5p) 0.00011 3.43029 128 C 6 pz Val( 2p) 1.00171 -0.10982 129 C 6 pz Ryd( 4p) 0.00143 0.51810 130 C 6 pz Ryd( 3p) 0.00033 0.32299 131 C 6 pz Ryd( 5p) 0.00002 2.77692 132 C 6 dxy Ryd( 3d) 0.00074 2.23782 133 C 6 dxy Ryd( 4d) 0.00075 3.53501 134 C 6 dxz Ryd( 3d) 0.00033 1.52889 135 C 6 dxz Ryd( 4d) 0.00012 3.00588 136 C 6 dyz Ryd( 3d) 0.00030 1.44616 137 C 6 dyz Ryd( 4d) 0.00010 2.94023 138 C 6 dx2y2 Ryd( 3d) 0.00079 2.09635 139 C 6 dx2y2 Ryd( 4d) 0.00044 3.48191 140 C 6 dz2 Ryd( 3d) 0.00122 1.83245 141 C 6 dz2 Ryd( 4d) 0.00010 3.20294 142 C 7 S Cor( 1S) 1.99915 -10.02922 143 C 7 S Val( 2S) 0.95334 -0.16798 144 C 7 S Ryd( 4S) 0.00127 1.01718 145 C 7 S Ryd( 3S) 0.00010 0.99550 146 C 7 S Ryd( 5S) 0.00001 21.55362 147 C 7 px Val( 2p) 1.17077 -0.05744 148 C 7 px Ryd( 4p) 0.00657 1.07132 149 C 7 px Ryd( 3p) 0.00027 0.39509 150 C 7 px Ryd( 5p) 0.00005 3.41954 151 C 7 py Val( 2p) 1.06370 -0.05145 152 C 7 py Ryd( 4p) 0.00475 0.78485 153 C 7 py Ryd( 3p) 0.00049 0.49877 154 C 7 py Ryd( 5p) 0.00021 3.40429 155 C 7 pz Val( 2p) 1.00800 -0.11009 156 C 7 pz Ryd( 4p) 0.00156 0.51986 157 C 7 pz Ryd( 3p) 0.00033 0.31693 158 C 7 pz Ryd( 5p) 0.00002 2.77350 159 C 7 dxy Ryd( 3d) 0.00079 2.10653 160 C 7 dxy Ryd( 4d) 0.00037 3.41355 161 C 7 dxz Ryd( 3d) 0.00042 1.49007 162 C 7 dxz Ryd( 4d) 0.00008 2.86590 163 C 7 dyz Ryd( 3d) 0.00020 1.57650 164 C 7 dyz Ryd( 4d) 0.00014 2.94624 165 C 7 dx2y2 Ryd( 3d) 0.00076 2.31377 166 C 7 dx2y2 Ryd( 4d) 0.00078 3.49667 167 C 7 dz2 Ryd( 3d) 0.00121 1.88702 168 C 7 dz2 Ryd( 4d) 0.00010 3.13833 169 C 8 S Cor( 1S) 1.99915 -10.02977 170 C 8 S Val( 2S) 0.95241 -0.16785 171 C 8 S Ryd( 3S) 0.00131 1.23235 172 C 8 S Ryd( 4S) 0.00012 1.32835 173 C 8 S Ryd( 5S) 0.00000 20.88408 174 C 8 px Val( 2p) 1.08137 -0.05204 175 C 8 px Ryd( 4p) 0.00492 0.85026 176 C 8 px Ryd( 3p) 0.00036 0.48732 177 C 8 px Ryd( 5p) 0.00018 3.40422 178 C 8 py Val( 2p) 1.15521 -0.05569 179 C 8 py Ryd( 4p) 0.00672 1.05972 180 C 8 py Ryd( 3p) 0.00026 0.35998 181 C 8 py Ryd( 5p) 0.00009 3.44440 182 C 8 pz Val( 2p) 0.99967 -0.10966 183 C 8 pz Ryd( 4p) 0.00134 0.51623 184 C 8 pz Ryd( 3p) 0.00034 0.32347 185 C 8 pz Ryd( 5p) 0.00003 2.77598 186 C 8 dxy Ryd( 3d) 0.00076 2.14745 187 C 8 dxy Ryd( 4d) 0.00065 3.53336 188 C 8 dxz Ryd( 3d) 0.00037 1.53392 189 C 8 dxz Ryd( 4d) 0.00013 3.05152 190 C 8 dyz Ryd( 3d) 0.00032 1.40665 191 C 8 dyz Ryd( 4d) 0.00008 2.95712 192 C 8 dx2y2 Ryd( 3d) 0.00078 2.13456 193 C 8 dx2y2 Ryd( 4d) 0.00056 3.52663 194 C 8 dz2 Ryd( 3d) 0.00121 1.79951 195 C 8 dz2 Ryd( 4d) 0.00009 3.23482 196 C 9 S Cor( 1S) 1.99903 -10.02477 197 C 9 S Val( 2S) 0.94289 -0.15762 198 C 9 S Ryd( 4S) 0.00148 0.98764 199 C 9 S Ryd( 3S) 0.00012 0.73270 200 C 9 S Ryd( 5S) 0.00001 21.91434 201 C 9 px Val( 2p) 1.09910 -0.05396 202 C 9 px Ryd( 4p) 0.00553 0.99104 203 C 9 px Ryd( 3p) 0.00036 0.47204 204 C 9 px Ryd( 5p) 0.00015 3.46347 205 C 9 py Val( 2p) 1.14245 -0.05330 206 C 9 py Ryd( 4p) 0.00563 0.97084 207 C 9 py Ryd( 3p) 0.00037 0.48652 208 C 9 py Ryd( 5p) 0.00011 3.43489 209 C 9 pz Val( 2p) 0.99578 -0.10805 210 C 9 pz Ryd( 4p) 0.00146 0.53853 211 C 9 pz Ryd( 3p) 0.00043 0.35646 212 C 9 pz Ryd( 5p) 0.00003 2.83149 213 C 9 dxy Ryd( 3d) 0.00083 2.08744 214 C 9 dxy Ryd( 4d) 0.00084 3.61776 215 C 9 dxz Ryd( 3d) 0.00040 1.43915 216 C 9 dxz Ryd( 4d) 0.00016 3.10418 217 C 9 dyz Ryd( 3d) 0.00034 1.37763 218 C 9 dyz Ryd( 4d) 0.00008 3.06199 219 C 9 dx2y2 Ryd( 3d) 0.00081 2.06045 220 C 9 dx2y2 Ryd( 4d) 0.00034 3.59311 221 C 9 dz2 Ryd( 3d) 0.00124 1.74844 222 C 9 dz2 Ryd( 4d) 0.00006 3.31365 223 H 10 S Val( 1S) 0.78569 0.05512 224 H 10 S Ryd( 2S) 0.00098 1.35458 225 H 10 S Ryd( 3S) 0.00014 1.70344 226 H 10 px Ryd( 2p) 0.00017 2.68336 227 H 10 py Ryd( 2p) 0.00031 2.82100 228 H 10 pz Ryd( 2p) 0.00019 1.97907 229 H 11 S Val( 1S) 0.78676 0.05327 230 H 11 S Ryd( 2S) 0.00057 1.07081 231 H 11 S Ryd( 3S) 0.00015 1.98660 232 H 11 px Ryd( 2p) 0.00012 2.60794 233 H 11 py Ryd( 2p) 0.00034 2.82510 234 H 11 pz Ryd( 2p) 0.00019 1.93947 235 H 12 S Val( 1S) 0.78646 0.05416 236 H 12 S Ryd( 2S) 0.00042 1.05076 237 H 12 S Ryd( 3S) 0.00015 1.99820 238 H 12 px Ryd( 2p) 0.00039 2.86360 239 H 12 py Ryd( 2p) 0.00005 2.55050 240 H 12 pz Ryd( 2p) 0.00020 1.94700 241 H 13 S Val( 1S) 0.78649 0.05313 242 H 13 S Ryd( 2S) 0.00057 1.05929 243 H 13 S Ryd( 3S) 0.00015 1.99421 244 H 13 px Ryd( 2p) 0.00016 2.64575 245 H 13 py Ryd( 2p) 0.00029 2.78076 246 H 13 pz Ryd( 2p) 0.00019 1.94435 247 H 14 S Val( 1S) 0.78736 0.05280 248 H 14 S Ryd( 2S) 0.00091 1.29762 249 H 14 S Ryd( 3S) 0.00013 1.76947 250 H 14 px Ryd( 2p) 0.00012 2.62580 251 H 14 py Ryd( 2p) 0.00036 2.85611 252 H 14 pz Ryd( 2p) 0.00018 1.97168 253 H 15 S Val( 1S) 0.82405 0.02464 254 H 15 S Ryd( 2S) 0.00150 0.70910 255 H 15 S Ryd( 3S) 0.00012 2.19587 256 H 15 px Ryd( 2p) 0.00013 2.30839 257 H 15 py Ryd( 2p) 0.00029 2.75209 258 H 15 pz Ryd( 2p) 0.00013 2.19653 259 H 16 S Val( 1S) 0.80218 0.02688 260 H 16 S Ryd( 2S) 0.00120 0.71105 261 H 16 S Ryd( 3S) 0.00011 2.20423 262 H 16 px Ryd( 2p) 0.00014 2.25028 263 H 16 py Ryd( 2p) 0.00015 2.32947 264 H 16 pz Ryd( 2p) 0.00025 2.69138 265 H 17 S Val( 1S) 0.63515 0.09842 266 H 17 S Ryd( 2S) 0.00070 0.62701 267 H 17 S Ryd( 3S) 0.00022 2.32035 268 H 17 px Ryd( 2p) 0.00026 2.77273 269 H 17 py Ryd( 2p) 0.00036 1.96535 270 H 17 pz Ryd( 2p) 0.00016 2.11142 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.04817 1.99901 4.02768 0.02148 6.04817 C 2 -0.19324 1.99922 4.17381 0.02022 6.19324 N 3 -0.86712 1.99953 5.84037 0.02722 7.86712 H 4 0.35827 0.00000 0.63966 0.00207 0.64173 C 5 -0.20976 1.99903 4.19034 0.02039 6.20976 C 6 -0.20876 1.99915 4.18878 0.02083 6.20876 C 7 -0.21545 1.99915 4.19582 0.02048 6.21545 C 8 -0.20844 1.99915 4.18866 0.02063 6.20844 C 9 -0.20001 1.99903 4.18022 0.02077 6.20001 H 10 0.21252 0.00000 0.78569 0.00179 0.78748 H 11 0.21187 0.00000 0.78676 0.00137 0.78813 H 12 0.21232 0.00000 0.78646 0.00122 0.78768 H 13 0.21215 0.00000 0.78649 0.00137 0.78785 H 14 0.21093 0.00000 0.78736 0.00171 0.78907 H 15 0.17377 0.00000 0.82405 0.00217 0.82623 H 16 0.19597 0.00000 0.80218 0.00185 0.80403 H 17 0.36315 0.00000 0.63515 0.00170 0.63685 ======================================================================= * Total * -0.00000 15.99327 41.81947 0.18726 58.00000 Natural Population -------------------------------------------------------- Core 15.99327 ( 99.9580% of 16) Valence 41.81947 ( 99.5702% of 42) Natural Minimal Basis 57.81274 ( 99.6771% of 58) Natural Rydberg Basis 0.18726 ( 0.3229% of 58) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.89)2p( 3.13)4p( 0.01) C 2 [core]2S( 1.00)2p( 3.17)3d( 0.01)4p( 0.01) N 3 [core]2S( 1.43)2p( 4.41)3p( 0.01)3d( 0.01) H 4 1S( 0.64) C 5 [core]2S( 0.94)2p( 3.25)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 7 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 8 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 9 [core]2S( 0.94)2p( 3.24)4p( 0.01) H 10 1S( 0.79) H 11 1S( 0.79) H 12 1S( 0.79) H 13 1S( 0.79) H 14 1S( 0.79) H 15 1S( 0.82) H 16 1S( 0.80) H 17 1S( 0.64) 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 54.62560 3.37440 8 17 0 4 3 3 0.45 2(2) 1.90 54.62560 3.37440 8 17 0 4 3 3 0.45 3(1) 1.80 54.62560 3.37440 8 17 0 4 3 3 0.45 4(2) 1.80 54.62560 3.37440 8 17 0 4 3 3 0.45 5(1) 1.70 54.62560 3.37440 8 17 0 4 3 3 0.45 6(2) 1.70 54.62560 3.37440 8 17 0 4 3 3 0.45 7(1) 1.60 56.62482 1.37518 8 20 0 1 0 3 0.43 8(2) 1.60 55.95544 2.04456 8 19 0 2 1 3 0.45 9(3) 1.60 56.62482 1.37518 8 20 0 1 0 3 0.43 10(1) 1.50 56.62482 1.37518 8 20 0 1 0 3 0.43 11(2) 1.50 55.95544 2.04456 8 19 0 2 1 3 0.45 12(3) 1.50 56.62482 1.37518 8 20 0 1 0 3 0.43 13(1) 1.60 56.62482 1.37518 8 20 0 1 0 3 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99328 ( 99.958% of 16) Valence Lewis 40.63154 ( 96.742% of 42) ================== ============================ Total Lewis 56.62482 ( 97.629% of 58) ----------------------------------------------------- Valence non-Lewis 1.26686 ( 2.184% of 58) Rydberg non-Lewis 0.10832 ( 0.187% of 58) ================== ============================ Total non-Lewis 1.37518 ( 2.371% of 58) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97766) BD ( 1) C 1 - C 2 ( 50.82%) 0.7129* C 1 s( 31.04%)p 2.22( 68.92%)d 0.00( 0.04%) -0.0000 0.5571 0.0069 -0.0026 -0.0009 -0.8153 -0.0105 0.0106 0.0039 0.0639 -0.0032 -0.0004 0.0001 -0.1417 0.0037 0.0001 -0.0009 -0.0010 -0.0021 0.0024 0.0031 0.0006 -0.0005 0.0044 0.0144 -0.0131 -0.0043 ( 49.18%) 0.7013* C 2 s( 29.97%)p 2.33( 69.92%)d 0.00( 0.10%) 0.0003 0.5473 0.0116 -0.0047 -0.0001 0.8206 0.0001 0.0121 -0.0042 -0.0695 -0.0047 -0.0004 -0.0011 0.1441 0.0103 0.0014 0.0014 -0.0052 -0.0004 0.0127 0.0023 0.0007 -0.0005 0.0247 0.0022 -0.0153 -0.0019 2. (1.97418) BD ( 1) C 1 - C 5 ( 50.56%) 0.7110* C 1 s( 34.61%)p 1.89( 65.32%)d 0.00( 0.07%) 0.0000 0.5883 -0.0048 0.0011 0.0004 0.4373 0.0118 -0.0034 -0.0003 0.6719 -0.0203 -0.0050 0.0003 0.0993 0.0010 -0.0010 0.0006 0.0089 0.0164 0.0052 0.0017 0.0031 0.0034 0.0002 -0.0065 -0.0145 -0.0062 ( 49.44%) 0.7031* C 5 s( 36.07%)p 1.77( 63.82%)d 0.00( 0.11%) 0.0001 0.6005 -0.0046 0.0017 0.0013 -0.4660 0.0310 0.0042 0.0016 -0.6399 -0.0072 0.0128 -0.0031 -0.1019 0.0064 0.0015 0.0003 0.0145 0.0104 0.0059 -0.0007 0.0047 0.0014 -0.0117 -0.0011 -0.0243 0.0029 3. (1.65929) BD ( 2) C 1 - C 5 ( 49.65%) 0.7046* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 -0.0009 0.0003 0.0023 0.0002 -0.1741 -0.0051 -0.0068 -0.0007 -0.0312 -0.0002 0.0000 0.0004 0.9838 0.0113 0.0168 0.0052 -0.0001 -0.0015 0.0108 0.0096 0.0025 0.0070 0.0015 -0.0012 0.0048 0.0032 ( 50.35%) 0.7096* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0001 0.0007 -0.0000 0.0001 -0.1714 -0.0026 -0.0031 0.0001 -0.0318 -0.0020 -0.0001 -0.0003 0.9842 0.0166 0.0165 0.0036 0.0042 0.0001 -0.0010 -0.0009 -0.0178 -0.0036 -0.0002 0.0002 -0.0015 -0.0005 4. (1.97325) BD ( 1) C 1 - C 9 ( 50.57%) 0.7111* C 1 s( 34.27%)p 1.92( 65.66%)d 0.00( 0.07%) 0.0000 0.5854 -0.0051 0.0013 0.0004 0.3357 0.0131 -0.0038 -0.0001 -0.7362 0.0170 0.0062 -0.0004 0.0366 0.0047 -0.0006 0.0001 -0.0087 -0.0140 0.0035 -0.0003 -0.0010 -0.0017 -0.0025 -0.0109 -0.0157 -0.0065 ( 49.43%) 0.7031* C 9 s( 35.84%)p 1.79( 64.04%)d 0.00( 0.11%) 0.0001 0.5987 -0.0045 0.0013 0.0012 -0.3707 0.0297 0.0025 0.0019 0.7075 0.0033 -0.0134 0.0023 -0.0356 0.0069 0.0007 0.0006 -0.0112 -0.0092 0.0045 -0.0019 0.0001 -0.0016 -0.0154 -0.0046 -0.0253 0.0030 5. (1.98834) BD ( 1) C 2 - N 3 ( 40.78%) 0.6386* C 2 s( 24.35%)p 3.10( 75.55%)d 0.00( 0.10%) 0.0000 0.4914 0.0446 0.0046 -0.0001 -0.4693 0.0413 -0.0020 0.0015 -0.2543 0.0101 -0.0029 0.0029 0.6843 -0.0231 0.0041 0.0017 0.0089 -0.0015 -0.0182 0.0063 -0.0143 0.0020 0.0046 0.0021 0.0166 -0.0003 ( 59.22%) 0.7696* N 3 s( 31.31%)p 2.19( 68.49%)d 0.01( 0.20%) 0.0002 0.5592 0.0191 -0.0002 0.0000 0.4345 -0.0111 -0.0085 0.0015 0.2603 0.0024 -0.0113 -0.0022 -0.6537 0.0211 0.0122 -0.0015 0.0236 -0.0012 -0.0173 -0.0026 -0.0272 -0.0008 0.0045 -0.0015 0.0200 -0.0003 6. (1.98628) BD ( 1) C 2 - H 15 ( 59.30%) 0.7701* C 2 s( 23.53%)p 3.25( 76.39%)d 0.00( 0.09%) -0.0001 0.4846 -0.0224 -0.0011 0.0001 -0.2194 0.0063 0.0068 -0.0023 0.8239 0.0204 -0.0034 0.0015 -0.1909 0.0046 0.0022 0.0000 -0.0053 0.0027 0.0055 0.0011 -0.0087 0.0018 -0.0220 0.0028 -0.0146 -0.0020 ( 40.70%) 0.6379* H 15 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0041 -0.0001 0.0033 -0.0166 0.0061 7. (1.97457) BD ( 1) C 2 - H 16 ( 59.90%) 0.7739* C 2 s( 22.35%)p 3.47( 77.55%)d 0.00( 0.10%) 0.0001 -0.4724 0.0193 -0.0026 -0.0001 0.2366 -0.0019 -0.0050 0.0011 0.4995 0.0179 -0.0022 0.0015 0.6853 0.0081 -0.0033 0.0029 -0.0024 0.0028 -0.0110 -0.0007 -0.0265 -0.0016 0.0089 -0.0002 -0.0073 0.0046 ( 40.10%) 0.6333* H 16 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0025 0.0001 -0.0036 -0.0091 -0.0155 8. (1.99005) BD ( 1) N 3 - H 4 ( 68.12%) 0.8253* N 3 s( 23.69%)p 3.21( 76.06%)d 0.01( 0.25%) -0.0001 0.4867 -0.0029 0.0020 -0.0003 0.1478 -0.0012 -0.0003 0.0007 0.4884 -0.0007 -0.0001 -0.0018 0.7063 -0.0373 0.0034 0.0007 0.0119 -0.0011 0.0003 0.0022 0.0441 0.0026 -0.0200 -0.0016 -0.0002 0.0038 ( 31.88%) 0.5646* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0028 0.0002 -0.0015 -0.0138 -0.0130 9. (1.98858) BD ( 1) N 3 - H 17 ( 68.25%) 0.8261* N 3 s( 23.40%)p 3.26( 76.35%)d 0.01( 0.25%) 0.0002 -0.4837 0.0019 -0.0043 0.0001 0.8590 -0.0270 0.0046 -0.0012 -0.0064 -0.0152 0.0014 0.0020 0.1565 0.0060 -0.0017 -0.0000 0.0260 -0.0013 -0.0192 -0.0013 0.0042 -0.0002 -0.0355 -0.0031 0.0112 0.0041 ( 31.75%) 0.5635* H 17 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0019 -0.0002 -0.0178 0.0045 -0.0036 10. (1.97833) BD ( 1) C 5 - C 6 ( 50.20%) 0.7085* C 5 s( 35.62%)p 1.80( 64.27%)d 0.00( 0.11%) -0.0000 0.5966 -0.0178 -0.0006 0.0001 0.7879 -0.0214 -0.0089 0.0006 -0.0355 -0.0391 0.0075 -0.0013 0.1361 -0.0054 -0.0016 0.0001 -0.0082 0.0000 0.0096 0.0007 -0.0007 -0.0004 0.0155 0.0103 -0.0237 0.0041 ( 49.80%) 0.7057* C 6 s( 35.69%)p 1.80( 64.20%)d 0.00( 0.11%) 0.0000 0.5973 -0.0121 -0.0013 0.0001 -0.7839 0.0157 -0.0123 -0.0014 0.0868 -0.0434 -0.0042 -0.0015 -0.1329 0.0013 -0.0023 -0.0003 0.0022 -0.0030 0.0106 0.0001 0.0014 -0.0012 0.0175 0.0097 -0.0241 0.0049 11. (1.97854) BD ( 1) C 5 - H 14 ( 60.65%) 0.7788* C 5 s( 28.18%)p 2.55( 71.78%)d 0.00( 0.04%) -0.0004 0.5305 0.0180 -0.0012 -0.0014 -0.3603 -0.0110 0.0014 0.0018 0.7657 0.0073 -0.0001 -0.0022 -0.0380 -0.0011 0.0002 0.0003 -0.0114 -0.0086 0.0007 -0.0004 -0.0016 -0.0008 -0.0088 -0.0072 -0.0093 -0.0032 ( 39.35%) 0.6273* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0018 0.0008 0.0090 -0.0188 0.0010 12. (1.97909) BD ( 1) C 6 - C 7 ( 50.05%) 0.7075* C 6 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5980 -0.0130 0.0004 0.0000 0.3702 -0.0456 0.0002 -0.0011 -0.7073 0.0011 -0.0126 -0.0015 0.0404 -0.0078 -0.0004 -0.0002 -0.0106 -0.0089 0.0045 -0.0024 0.0002 -0.0016 -0.0154 -0.0047 -0.0246 0.0042 ( 49.95%) 0.7067* C 7 s( 35.71%)p 1.80( 64.18%)d 0.00( 0.11%) 0.0000 0.5974 -0.0121 -0.0002 0.0003 -0.3197 -0.0272 0.0098 -0.0018 0.7325 -0.0364 -0.0081 0.0004 -0.0289 -0.0059 0.0014 -0.0003 -0.0171 -0.0063 0.0055 -0.0030 -0.0012 -0.0012 -0.0082 -0.0071 -0.0246 0.0050 13. (1.67419) BD ( 2) C 6 - C 7 ( 49.81%) 0.7058* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0001 0.0000 -0.0004 -0.0000 -0.1706 -0.0035 0.0028 -0.0004 -0.0331 -0.0009 0.0005 -0.0001 0.9843 0.0202 -0.0158 0.0020 0.0026 0.0009 -0.0037 0.0026 -0.0153 -0.0058 0.0003 -0.0007 -0.0022 0.0006 ( 50.19%) 0.7084* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0004 -0.0003 -0.0002 -0.0001 -0.1685 -0.0035 -0.0028 -0.0003 -0.0344 -0.0008 -0.0009 -0.0002 0.9846 0.0215 0.0161 0.0023 -0.0008 -0.0008 -0.0140 -0.0024 0.0068 0.0052 0.0029 0.0006 -0.0038 -0.0005 14. (1.97936) BD ( 1) C 6 - H 13 ( 60.67%) 0.7789* C 6 s( 28.42%)p 2.52( 71.53%)d 0.00( 0.05%) -0.0004 0.5327 0.0207 0.0006 -0.0002 0.4648 0.0079 -0.0008 -0.0011 0.6987 0.0131 -0.0010 -0.0017 0.1041 0.0018 -0.0002 -0.0003 0.0159 0.0086 0.0013 0.0009 0.0033 0.0019 -0.0068 -0.0036 -0.0062 -0.0043 ( 39.33%) 0.6271* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 0.0010 -0.0111 -0.0168 -0.0025 15. (1.97902) BD ( 1) C 7 - C 8 ( 49.96%) 0.7068* C 7 s( 35.56%)p 1.81( 64.33%)d 0.00( 0.11%) 0.0000 0.5962 -0.0118 -0.0001 0.0003 -0.4218 -0.0217 0.0110 -0.0018 -0.6738 0.0403 0.0065 0.0001 -0.0955 -0.0023 0.0021 -0.0003 0.0180 0.0083 0.0076 -0.0022 0.0047 0.0012 -0.0027 -0.0048 -0.0240 0.0052 ( 50.04%) 0.7074* C 8 s( 35.64%)p 1.80( 64.25%)d 0.00( 0.11%) 0.0000 0.5969 -0.0128 0.0004 -0.0001 0.4678 -0.0451 0.0018 -0.0013 0.6407 0.0063 0.0125 0.0013 0.1043 -0.0074 0.0009 -0.0001 0.0139 0.0101 0.0059 -0.0011 0.0043 0.0016 -0.0116 -0.0019 -0.0243 0.0041 16. (1.97941) BD ( 1) C 7 - H 12 ( 60.68%) 0.7790* C 7 s( 28.61%)p 2.49( 71.34%)d 0.00( 0.05%) -0.0004 0.5345 0.0197 0.0002 -0.0006 0.8301 0.0144 0.0009 -0.0023 -0.0673 -0.0012 -0.0000 0.0002 0.1399 0.0024 0.0001 -0.0004 -0.0026 -0.0014 0.0046 0.0027 -0.0006 -0.0003 0.0168 0.0089 -0.0062 -0.0039 ( 39.32%) 0.6271* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0010 -0.0202 0.0016 -0.0034 17. (1.97842) BD ( 1) C 8 - C 9 ( 49.84%) 0.7060* C 8 s( 35.86%)p 1.79( 64.03%)d 0.00( 0.11%) 0.0000 0.5987 -0.0120 -0.0010 0.0002 -0.7869 0.0213 -0.0116 -0.0014 0.0386 0.0401 0.0060 0.0017 -0.1315 0.0054 -0.0018 -0.0001 -0.0080 -0.0000 0.0098 0.0006 -0.0004 -0.0007 0.0159 0.0104 -0.0242 0.0044 ( 50.16%) 0.7082* C 9 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) -0.0000 0.5978 -0.0185 -0.0001 0.0003 0.7830 -0.0149 -0.0093 0.0006 -0.0890 0.0423 -0.0052 0.0010 0.1345 -0.0017 -0.0022 0.0001 0.0029 -0.0031 0.0104 0.0005 0.0014 -0.0011 0.0170 0.0101 -0.0234 0.0036 18. (1.67245) BD ( 2) C 8 - C 9 ( 50.24%) 0.7088* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0009 -0.0002 -0.0001 -0.0002 -0.1671 -0.0034 0.0026 -0.0007 -0.0376 -0.0012 0.0006 -0.0003 0.9847 0.0202 -0.0162 0.0025 -0.0017 0.0000 -0.0117 -0.0055 0.0109 0.0012 0.0023 0.0009 -0.0030 -0.0014 ( 49.76%) 0.7054* C 9 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0031 -0.0001 -0.0003 0.0002 -0.1709 -0.0024 -0.0024 -0.0002 -0.0375 0.0001 -0.0005 -0.0001 0.9841 0.0155 0.0173 0.0025 -0.0031 0.0004 0.0120 0.0064 0.0102 -0.0007 -0.0011 -0.0017 0.0035 0.0025 19. (1.97941) BD ( 1) C 8 - H 11 ( 60.66%) 0.7789* C 8 s( 28.38%)p 2.52( 71.57%)d 0.00( 0.05%) 0.0004 -0.5324 -0.0205 -0.0003 0.0001 -0.3613 -0.0063 0.0006 0.0007 0.7641 0.0140 -0.0013 -0.0019 -0.0326 -0.0005 0.0002 0.0001 0.0130 0.0076 0.0005 0.0000 0.0012 0.0008 0.0113 0.0061 0.0066 0.0046 ( 39.34%) 0.6272* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0010 0.0085 -0.0185 0.0007 20. (1.97818) BD ( 1) C 9 - H 10 ( 60.71%) 0.7792* C 9 s( 28.26%)p 2.54( 71.70%)d 0.00( 0.04%) 0.0004 -0.5312 -0.0185 0.0012 0.0014 0.4664 0.0116 -0.0003 -0.0025 0.6986 0.0069 0.0010 -0.0015 0.1060 0.0029 0.0002 -0.0004 -0.0123 -0.0109 -0.0029 -0.0003 -0.0034 -0.0019 0.0048 0.0044 0.0086 0.0033 ( 39.29%) 0.6268* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0017 -0.0007 -0.0117 -0.0170 -0.0023 21. (1.99901) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -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 22. (1.99922) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0001 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 23. (1.99953) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 24. (1.99904) CR ( 1) C 5 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 0.0004 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 25. (1.99915) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0002 0.0000 0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 26. (1.99915) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0004 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 27. (1.99915) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 -0.0000 -0.0000 -0.0000 -0.0000 28. (1.99904) CR ( 1) C 9 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 -0.0004 -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 29. (1.96292) LP ( 1) N 3 s( 21.48%)p 3.65( 78.36%)d 0.01( 0.16%) 0.0001 0.4633 -0.0107 -0.0037 0.0003 0.2162 0.0145 -0.0055 -0.0002 -0.8307 -0.0493 -0.0060 -0.0005 0.2100 0.0073 0.0030 0.0003 0.0192 -0.0033 -0.0043 0.0008 0.0120 -0.0010 0.0282 -0.0038 0.0162 -0.0022 30. (0.00714) RY*( 1) C 1 s( 1.02%)p90.65( 92.07%)d 6.81( 6.92%) 0.0000 -0.0056 0.0915 0.0416 0.0055 -0.0204 0.9572 -0.0039 0.0263 0.0029 0.0460 -0.0137 -0.0017 0.0009 -0.0272 0.0136 -0.0020 -0.0238 0.0495 0.0186 -0.0684 -0.0099 0.0135 0.1129 -0.1821 0.1204 -0.0212 31. (0.00363) RY*( 2) C 1 s( 6.02%)p13.65( 82.22%)d 1.95( 11.76%) -0.0000 0.0002 0.1994 0.1430 0.0050 0.0017 -0.0291 -0.1214 0.0004 -0.0142 -0.6584 0.0333 0.0478 -0.0095 0.6062 -0.0083 0.0428 0.0265 -0.0644 -0.1481 0.1063 -0.0187 -0.0021 0.1653 -0.1266 0.1892 0.0050 32. (0.00268) RY*( 3) C 1 s( 3.41%)p24.21( 82.58%)d 4.11( 14.01%) -0.0000 0.0065 -0.0034 0.1845 0.0043 0.0008 -0.0693 -0.2017 -0.0094 0.0170 0.6887 -0.1407 -0.0933 -0.0077 0.5251 -0.0158 0.0313 -0.1147 0.1385 -0.1862 0.1397 0.0043 0.0112 0.1077 -0.0362 0.2006 0.0170 33. (0.00136) RY*( 4) C 1 s( 34.12%)p 0.65( 22.23%)d 1.28( 43.65%) -0.0000 0.0003 0.5780 -0.0827 0.0146 0.0082 -0.0096 0.2757 -0.0728 -0.0073 -0.0413 -0.3483 0.1234 0.0031 0.0383 -0.0303 -0.0136 -0.3915 0.3459 0.0405 0.0273 -0.0300 0.0926 -0.3714 0.1162 -0.0174 0.0022 34. (0.00107) RY*( 5) C 1 s( 19.98%)p 1.62( 32.40%)d 2.38( 47.62%) -0.0000 0.0010 0.4466 -0.0175 0.0028 0.0062 0.0371 0.2706 -0.0883 0.0097 0.1991 0.3548 -0.2078 0.0032 0.1623 0.0719 -0.0361 0.4889 -0.3162 -0.1104 -0.0531 0.0206 -0.0921 -0.3327 0.0402 -0.0164 -0.0266 35. (0.00069) RY*( 6) C 1 s( 22.46%)p 0.43( 9.68%)d 3.02( 67.86%) 0.0000 -0.0094 0.3383 -0.3315 -0.0141 0.0064 -0.1072 0.1168 0.0379 0.0043 0.1198 0.1343 -0.1395 -0.0014 0.1163 -0.0663 0.0185 -0.0869 0.0097 0.4079 -0.0807 -0.0575 0.0054 0.6115 -0.1933 -0.2879 0.0251 36. (0.00045) RY*( 7) C 1 s( 5.44%)p 1.03( 5.58%)d16.36( 88.98%) -0.0000 0.0062 0.1314 0.1926 0.0016 0.0013 -0.0619 -0.0680 -0.0142 0.0012 0.0228 0.0969 -0.0685 -0.0098 -0.1627 -0.0768 -0.0073 -0.0037 -0.1854 0.2132 0.1476 0.2091 0.8178 0.0109 -0.0592 0.2623 0.0566 37. (0.00034) RY*( 8) C 1 s( 17.84%)p 1.34( 23.95%)d 3.26( 58.21%) -0.0000 0.0104 0.2368 0.3494 -0.0130 -0.0009 -0.1157 -0.1118 0.0735 -0.0011 0.0149 0.1053 -0.0041 0.0028 -0.2906 -0.3250 -0.0827 0.0420 0.0981 0.3295 0.2030 -0.0542 -0.4687 0.0144 -0.1440 0.4200 -0.0327 38. (0.00014) RY*( 9) C 1 s( 39.02%)p 0.45( 17.64%)d 1.11( 43.35%) 0.0000 -0.0028 0.2242 0.5765 -0.0865 -0.0035 -0.1325 0.0110 -0.0063 0.0021 0.0324 -0.1668 0.0806 0.0025 -0.2209 0.2720 -0.0211 0.0053 -0.0540 -0.2672 -0.3333 -0.0976 0.0353 0.1751 -0.3495 -0.2707 -0.1058 39. (0.00012) RY*(10) C 1 s( 7.76%)p 3.66( 28.35%)d 8.24( 63.89%) 0.0000 -0.0194 -0.0084 0.2420 -0.1362 -0.0092 0.1183 -0.4211 -0.0676 0.0067 -0.0107 0.1002 -0.0300 -0.0044 0.1879 -0.1991 0.0386 -0.1334 -0.1097 0.3339 0.1030 0.0618 -0.0226 -0.3455 -0.0030 -0.5958 -0.0916 40. (0.00008) RY*(11) C 1 s( 3.47%)p 4.10( 14.23%)d23.74( 82.30%) 41. (0.00004) RY*(12) C 1 s( 25.92%)p 2.16( 56.09%)d 0.69( 17.99%) 42. (0.00005) RY*(13) C 1 s( 8.60%)p 0.77( 6.60%)d 9.87( 84.81%) 43. (0.00005) RY*(14) C 1 s( 1.77%)p44.28( 78.36%)d11.23( 19.87%) 44. (0.00004) RY*(15) C 1 s( 1.37%)p59.14( 81.03%)d12.84( 17.60%) 45. (0.00001) RY*(16) C 1 s( 1.91%)p 8.64( 16.46%)d42.85( 81.64%) 46. (0.00001) RY*(17) C 1 s( 1.84%)p32.74( 60.23%)d20.62( 37.93%) 47. (0.00000) RY*(18) C 1 s( 0.33%)p99.99( 98.02%)d 4.93( 1.65%) 48. (0.00000) RY*(19) C 1 s( 92.14%)p 0.05( 4.87%)d 0.03( 2.99%) 49. (0.00000) RY*(20) C 1 s( 0.72%)p22.29( 15.94%)d99.99( 83.34%) 50. (0.00001) RY*(21) C 1 s( 1.24%)p54.20( 67.46%)d25.15( 31.30%) 51. (0.00000) RY*(22) C 1 s( 3.72%)p 1.12( 4.17%)d24.79( 92.12%) 52. (0.00555) RY*( 1) C 2 s( 0.71%)p99.99( 96.01%)d 4.63( 3.28%) 0.0000 -0.0087 0.0757 -0.0355 0.0042 0.0119 0.2126 0.0078 -0.0284 -0.0222 0.9506 0.0480 0.0017 -0.0262 0.0409 0.0331 0.0632 -0.0156 0.0709 -0.0500 -0.0418 -0.0839 0.0369 0.0109 0.0680 -0.0252 0.0975 53. (0.00183) RY*( 2) C 2 s( 38.12%)p 0.94( 35.87%)d 0.68( 26.01%) 0.0000 -0.0082 0.6077 -0.1087 -0.0022 0.0052 0.3773 -0.1719 0.0801 0.0227 -0.1680 -0.1292 -0.0674 -0.0477 0.2217 0.2143 0.1817 -0.0002 -0.0881 -0.3942 0.0556 0.0545 -0.0801 0.2155 -0.1285 0.0182 0.1456 54. (0.00116) RY*( 3) C 2 s( 5.04%)p10.51( 52.98%)d 8.33( 41.98%) 0.0000 0.0078 0.2060 0.0883 0.0107 -0.0315 -0.4888 0.2670 0.0468 0.0018 0.1497 -0.0583 -0.2101 0.0159 0.3624 -0.1171 0.0348 -0.2678 -0.0497 0.1599 0.1561 0.4311 -0.0315 0.2801 -0.1674 -0.0429 -0.0233 55. (0.00075) RY*( 4) C 2 s( 3.16%)p19.42( 61.45%)d11.18( 35.39%) 0.0000 -0.0019 -0.1085 0.1368 -0.0340 -0.0167 0.1474 0.2088 0.0956 -0.0186 -0.0693 0.1325 0.2601 0.0017 0.6315 0.0141 -0.2244 0.1515 -0.0179 0.0919 0.2366 -0.3696 -0.0415 0.0381 0.0122 -0.3446 0.0870 56. (0.00042) RY*( 5) C 2 s( 12.07%)p 3.83( 46.19%)d 3.46( 41.74%) 0.0000 -0.0156 0.3392 0.0732 -0.0031 -0.0096 0.1033 0.3962 -0.2744 0.0098 -0.0503 0.0710 0.0412 -0.0239 -0.4243 -0.1173 0.1228 0.0430 -0.2538 0.3206 -0.0229 -0.2056 -0.1848 0.2888 0.1138 -0.2639 0.0743 57. (0.00032) RY*( 6) C 2 s( 17.33%)p 2.44( 42.38%)d 2.32( 40.29%) -0.0000 0.0117 0.3974 -0.1185 0.0350 0.0053 -0.4407 0.0804 0.4155 -0.0040 0.0265 0.1459 0.0922 -0.0107 -0.0348 -0.0804 0.1103 0.1873 0.0077 0.0242 -0.1927 -0.2922 -0.0362 -0.4156 -0.1273 0.0614 0.2249 58. (0.00026) RY*( 7) C 2 s( 6.86%)p 6.74( 46.24%)d 6.83( 46.90%) -0.0000 0.0072 0.0680 0.2528 -0.0044 -0.0020 -0.2329 -0.4036 0.0100 -0.0048 0.0490 0.4438 0.1063 -0.0037 -0.0899 0.1604 0.0255 -0.3940 -0.3087 -0.2057 0.0803 -0.1440 -0.0526 0.0049 0.0624 -0.2585 -0.2747 59. (0.00026) RY*( 8) C 2 s( 6.78%)p 6.40( 43.38%)d 7.35( 49.84%) 0.0000 0.0061 0.1442 0.2144 -0.0311 -0.0058 -0.3643 -0.2988 0.0120 0.0016 0.0697 -0.4212 0.0108 -0.0137 -0.1119 0.0893 -0.0925 0.3931 0.3067 -0.0506 0.1633 -0.1543 -0.0154 0.2837 0.2738 -0.1654 -0.1175 60. (0.00014) RY*( 9) C 2 s( 38.61%)p 0.90( 34.79%)d 0.69( 26.60%) -0.0000 -0.0099 0.1523 0.5994 0.0585 0.0169 0.3265 -0.0004 0.3088 0.0069 -0.0020 0.0067 -0.0712 -0.0056 -0.1153 -0.3467 0.0835 0.1271 0.0672 0.0540 0.1087 0.2536 0.2142 -0.2486 -0.0798 -0.1522 -0.1704 61. (0.00006) RY*(10) C 2 s( 1.77%)p17.90( 31.65%)d37.66( 66.58%) 62. (0.00003) RY*(11) C 2 s( 9.07%)p 2.42( 21.94%)d 7.61( 68.99%) 63. (0.00001) RY*(12) C 2 s( 5.40%)p10.78( 58.22%)d 6.73( 36.38%) 64. (0.00001) RY*(13) C 2 s( 18.75%)p 2.12( 39.74%)d 2.21( 41.51%) 65. (0.00001) RY*(14) C 2 s( 4.60%)p 7.12( 32.77%)d13.61( 62.63%) 66. (0.00000) RY*(15) C 2 s( 6.50%)p 4.25( 27.66%)d10.13( 65.84%) 67. (0.00001) RY*(16) C 2 s( 10.42%)p 1.65( 17.15%)d 6.95( 72.43%) 68. (0.00000) RY*(17) C 2 s( 0.84%)p51.17( 43.15%)d66.42( 56.01%) 69. (0.00000) RY*(18) C 2 s( 96.04%)p 0.01( 0.89%)d 0.03( 3.07%) 70. (0.00000) RY*(19) C 2 s( 0.34%)p99.99( 59.37%)d99.99( 40.29%) 71. (0.00001) RY*(20) C 2 s( 2.67%)p 6.50( 17.36%)d29.96( 79.97%) 72. (0.00000) RY*(21) C 2 s( 4.98%)p16.95( 84.34%)d 2.15( 10.69%) 73. (0.00000) RY*(22) C 2 s( 9.74%)p 0.73( 7.08%)d 8.54( 83.18%) 74. (0.00246) RY*( 1) N 3 s( 10.17%)p 8.46( 86.03%)d 0.37( 3.80%) 0.0000 0.0121 0.3049 0.0927 0.0052 0.0016 -0.5982 0.1075 0.0135 -0.0391 0.6872 -0.0935 0.0243 0.0169 -0.0589 0.0532 -0.0309 0.0175 -0.0387 -0.0128 -0.0487 0.0409 0.0912 0.1377 0.0612 -0.0053 -0.0307 75. (0.00094) RY*( 2) N 3 s( 2.12%)p39.19( 83.26%)d 6.88( 14.62%) 0.0000 -0.0037 -0.0300 0.1425 0.0054 -0.0232 -0.6313 0.0519 -0.0016 0.0178 -0.6031 0.0784 -0.0241 -0.0008 -0.0877 0.2213 -0.0584 0.0353 0.0815 -0.1234 0.0127 -0.0955 -0.1187 0.1787 0.0428 -0.1965 -0.1653 76. (0.00040) RY*( 3) N 3 s( 62.35%)p 0.29( 18.06%)d 0.31( 19.59%) 0.0000 0.0045 0.5945 -0.5197 -0.0016 -0.0047 0.0266 0.1175 0.0885 -0.0102 -0.1689 0.0001 0.0381 0.0003 -0.2789 -0.0573 -0.2170 -0.0399 0.0738 0.2313 -0.0332 -0.1759 0.0038 -0.2538 0.0816 0.0119 -0.1792 77. (0.00017) RY*( 4) N 3 s( 23.28%)p 2.42( 56.22%)d 0.88( 20.50%) 0.0000 0.0019 0.4178 0.2391 0.0321 0.0057 0.1096 -0.0444 0.1301 0.0109 -0.0623 0.2202 0.1030 0.0187 0.5929 -0.1519 -0.3053 0.0869 -0.0272 0.1316 0.0299 0.1152 -0.0960 0.1493 -0.0268 -0.3532 0.0908 78. (0.00010) RY*( 5) N 3 s( 4.76%)p 7.92( 37.68%)d12.09( 57.56%) 79. (0.00007) RY*( 6) N 3 s( 5.66%)p10.06( 56.93%)d 6.61( 37.41%) 80. (0.00004) RY*( 7) N 3 s( 9.46%)p 7.66( 72.50%)d 1.91( 18.04%) 81. (0.00001) RY*( 8) N 3 s( 21.53%)p 1.36( 29.21%)d 2.29( 49.26%) 82. (0.00000) RY*( 9) N 3 s( 0.21%)p99.99( 98.93%)d 4.06( 0.86%) 83. (0.00001) RY*(10) N 3 s( 0.48%)p43.82( 20.97%)d99.99( 78.55%) 84. (0.00000) RY*(11) N 3 s( 1.82%)p48.96( 89.13%)d 4.97( 9.05%) 85. (0.00000) RY*(12) N 3 s( 9.30%)p 8.40( 78.14%)d 1.35( 12.56%) 86. (0.00000) RY*(13) N 3 s( 99.78%)p 0.00( 0.10%)d 0.00( 0.11%) 87. (0.00000) RY*(14) N 3 s( 0.52%)p 2.58( 1.34%)d99.99( 98.14%) 88. (0.00001) RY*(15) N 3 s( 30.41%)p 0.79( 24.09%)d 1.50( 45.50%) 89. (0.00000) RY*(16) N 3 s( 0.73%)p 0.83( 0.61%)d99.99( 98.66%) 90. (0.00000) RY*(17) N 3 s( 12.61%)p 0.85( 10.76%)d 6.07( 76.62%) 91. (0.00000) RY*(18) N 3 s( 0.06%)p52.78( 3.15%)d99.99( 96.80%) 92. (0.00001) RY*(19) N 3 s( 0.57%)p49.66( 28.23%)d99.99( 71.20%) 93. (0.00000) RY*(20) N 3 s( 0.51%)p 4.36( 2.21%)d99.99( 97.28%) 94. (0.00000) RY*(21) N 3 s( 1.24%)p79.26( 98.02%)d 0.60( 0.75%) 95. (0.00000) RY*(22) N 3 s( 2.56%)p 2.02( 5.17%)d36.10( 92.28%) 96. (0.00105) RY*( 1) H 4 s( 90.58%)p 0.10( 9.42%) -0.0051 0.9514 0.0255 0.1460 0.0613 -0.2629 97. (0.00049) RY*( 2) H 4 s( 33.93%)p 1.95( 66.07%) 0.0062 -0.0927 0.5750 -0.2727 0.7189 -0.2636 98. (0.00019) RY*( 3) H 4 s( 41.79%)p 1.39( 58.21%) 0.0002 -0.0778 0.6417 0.7239 -0.1989 0.1361 99. (0.00010) RY*( 4) H 4 s( 25.08%)p 2.99( 74.92%) 100. (0.00003) RY*( 5) H 4 s( 8.66%)p10.55( 91.34%) 101. (0.00652) RY*( 1) C 5 s( 0.13%)p99.99( 90.91%)d69.21( 8.96%) 0.0000 -0.0190 0.0294 -0.0008 0.0083 -0.0067 0.5658 0.0335 -0.0181 0.0276 -0.7545 0.0964 -0.0226 -0.0018 0.0849 0.0203 0.0023 -0.0691 0.2333 -0.0235 0.0390 -0.0103 0.0353 -0.0334 0.1595 0.0218 -0.0007 102. (0.00239) RY*( 2) C 5 s( 0.34%)p99.99( 98.55%)d 3.24( 1.11%) -0.0000 -0.0132 0.0500 0.0167 0.0217 -0.0371 -0.7522 0.0880 0.1375 -0.0150 -0.5722 0.1104 0.0153 -0.0058 -0.2254 -0.0212 0.0154 0.0060 0.0455 0.0339 -0.0264 -0.0124 0.0157 0.0120 -0.0565 0.0548 -0.0202 103. (0.00128) RY*( 3) C 5 s( 2.38%)p35.52( 84.38%)d 5.57( 13.24%) -0.0000 0.0007 0.1394 -0.0626 0.0202 0.0077 -0.2376 0.1194 0.0121 -0.0046 -0.0293 -0.0556 0.0422 -0.0138 0.8433 0.2263 0.0676 -0.0960 0.0774 -0.2192 0.1219 0.1951 -0.0264 -0.1146 -0.0016 -0.0399 0.0287 104. (0.00101) RY*( 4) C 5 s( 46.93%)p 0.10( 4.71%)d 1.03( 48.36%) 0.0000 0.0051 0.6805 0.0678 0.0393 0.0116 0.0934 -0.0873 -0.0650 -0.0049 -0.1080 -0.0551 0.0886 -0.0001 0.0585 -0.0201 -0.0002 0.4945 -0.3259 0.0696 -0.0392 0.0813 -0.0453 0.2894 -0.1611 0.0597 -0.0670 105. (0.00051) RY*( 5) C 5 s( 13.65%)p 3.67( 50.09%)d 2.66( 36.26%) 0.0000 0.0062 0.3619 0.0735 -0.0080 0.0177 0.0213 0.5713 -0.3227 -0.0069 0.1537 0.1125 -0.0648 0.0038 -0.1352 0.0729 -0.0743 -0.1931 0.4143 -0.0546 -0.0280 -0.1931 0.1206 0.0500 -0.3033 0.0113 -0.0585 106. (0.00041) RY*( 6) C 5 s( 0.84%)p 5.69( 4.79%)d99.99( 94.37%) 0.0000 -0.0011 -0.0325 0.0854 -0.0085 -0.0046 0.0013 -0.0376 -0.1093 0.0013 0.0111 0.0728 -0.0754 0.0098 0.0018 0.0619 -0.1397 -0.1429 0.0353 0.6151 0.4563 0.4789 0.1236 0.0553 -0.1577 0.1989 0.1526 107. (0.00036) RY*( 7) C 5 s( 15.05%)p 1.82( 27.38%)d 3.83( 57.57%) 0.0000 0.0072 0.3122 -0.2280 0.0312 0.0184 0.0375 0.1831 0.2094 -0.0089 0.0431 -0.2654 0.2959 0.0044 -0.1734 0.0670 -0.0123 0.0030 -0.1016 0.1393 0.1836 -0.0969 0.1430 -0.6468 0.2227 0.1097 0.0498 108. (0.00018) RY*( 8) C 5 s( 16.62%)p 3.11( 51.76%)d 1.90( 31.63%) -0.0000 0.0103 0.3015 -0.2656 0.0679 -0.0027 -0.0865 -0.5242 -0.2243 -0.0199 -0.0110 -0.1268 -0.3570 -0.0022 0.0559 -0.1871 -0.0536 -0.4013 0.0430 -0.0161 -0.0683 -0.1929 0.0679 -0.0731 -0.0024 0.3028 -0.0978 109. (0.00013) RY*( 9) C 5 s( 48.08%)p 0.43( 20.67%)d 0.65( 31.25%) 0.0000 -0.0114 0.2312 0.6518 -0.0488 0.0059 -0.0722 -0.3122 0.0034 0.0036 0.0988 0.2601 0.0807 -0.0004 0.0795 -0.1136 0.0288 0.0016 0.2546 0.1624 -0.1477 -0.0407 0.0684 -0.2972 0.2181 -0.2370 0.0324 110. (0.00006) RY*(10) C 5 s( 2.36%)p 7.62( 18.00%)d33.72( 79.64%) 111. (0.00006) RY*(11) C 5 s( 15.80%)p 1.04( 16.44%)d 4.29( 67.76%) 112. (0.00004) RY*(12) C 5 s( 18.18%)p 3.23( 58.69%)d 1.27( 23.13%) 113. (0.00004) RY*(13) C 5 s( 3.48%)p 6.09( 21.20%)d21.65( 75.32%) 114. (0.00001) RY*(14) C 5 s( 8.81%)p 7.55( 66.56%)d 2.79( 24.63%) 115. (0.00000) RY*(15) C 5 s( 10.13%)p 1.95( 19.79%)d 6.92( 70.08%) 116. (0.00000) RY*(16) C 5 s( 0.58%)p99.99( 94.41%)d 8.65( 5.01%) 117. (0.00000) RY*(17) C 5 s( 0.14%)p99.99( 96.48%)d24.82( 3.38%) 118. (0.00000) RY*(18) C 5 s( 0.74%)p 9.74( 7.17%)d99.99( 92.10%) 119. (0.00000) RY*(19) C 5 s( 88.01%)p 0.07( 5.74%)d 0.07( 6.24%) 120. (0.00000) RY*(20) C 5 s( 5.61%)p 6.74( 37.80%)d10.09( 56.59%) 121. (0.00001) RY*(21) C 5 s( 1.65%)p13.82( 22.77%)d45.89( 75.59%) 122. (0.00000) RY*(22) C 5 s( 0.63%)p 2.98( 1.88%)d99.99( 97.49%) 123. (0.00673) RY*( 1) C 6 s( 0.43%)p99.99( 90.05%)d21.91( 9.52%) 0.0000 -0.0225 0.0456 -0.0418 0.0033 0.0203 -0.4930 -0.0584 -0.0368 0.0244 -0.7983 -0.0461 -0.0197 0.0041 -0.1085 -0.0100 -0.0059 0.0809 -0.2658 -0.0143 0.0149 0.0138 -0.0504 -0.0349 0.1110 0.0348 -0.0086 124. (0.00225) RY*( 2) C 6 s( 0.29%)p99.99( 99.47%)d 0.84( 0.24%) 0.0000 -0.0010 0.0525 0.0097 -0.0027 -0.0414 -0.7992 -0.0975 0.1913 0.0275 0.5185 0.0695 -0.1293 -0.0060 -0.1259 -0.0148 0.0291 0.0141 -0.0261 -0.0035 -0.0012 0.0011 -0.0011 0.0289 -0.0128 0.0182 -0.0133 125. (0.00095) RY*( 3) C 6 s( 0.39%)p99.99( 81.94%)d44.96( 17.67%) -0.0000 0.0002 0.0606 -0.0145 0.0072 0.0022 -0.1560 0.0323 -0.0269 -0.0004 -0.0304 0.0073 0.0071 -0.0156 0.8627 -0.1875 0.1120 -0.0911 0.0447 0.1853 -0.0769 0.3261 -0.1165 0.0046 -0.0064 0.0734 -0.0277 126. (0.00078) RY*( 4) C 6 s( 59.93%)p 0.09( 5.23%)d 0.58( 34.84%) -0.0000 0.0103 0.7720 -0.0550 0.0135 -0.0065 -0.0176 -0.0434 0.0315 -0.0157 -0.0965 0.0678 0.1740 -0.0009 -0.0658 0.0169 0.0058 -0.4131 0.3037 -0.0421 0.0616 -0.1213 0.0628 0.1548 -0.0653 0.1415 -0.1140 127. (0.00056) RY*( 5) C 6 s( 0.57%)p72.94( 41.51%)d99.99( 57.92%) 0.0000 -0.0009 -0.0514 0.0541 0.0109 0.0024 -0.0000 -0.4736 -0.2598 -0.0016 0.0571 0.3028 0.1437 0.0002 0.0143 -0.0782 -0.0384 -0.0721 0.1792 -0.0567 0.1091 0.0049 0.0112 -0.3435 0.6384 -0.0248 0.0210 128. (0.00037) RY*( 6) C 6 s( 0.64%)p 1.19( 0.76%)d99.99( 98.60%) 0.0000 0.0009 0.0545 0.0578 -0.0080 -0.0026 0.0180 0.0234 0.0209 -0.0024 0.0055 0.0001 0.0405 0.0078 -0.0454 -0.0494 -0.0057 -0.0161 -0.0685 -0.5526 -0.5450 0.4296 0.3574 0.1014 0.1169 -0.1323 -0.1575 129. (0.00020) RY*( 7) C 6 s( 54.22%)p 0.20( 11.10%)d 0.64( 34.68%) -0.0000 -0.0018 0.4004 0.6177 -0.0183 -0.0058 0.0983 0.0243 0.1287 -0.0114 0.1126 -0.0482 0.2582 -0.0018 0.0231 0.0041 0.0419 0.2955 -0.4378 0.1006 0.0569 0.0303 -0.1263 -0.0489 0.1327 -0.1267 0.0392 130. (0.00011) RY*( 8) C 6 s( 20.29%)p 0.18( 3.74%)d 3.74( 75.98%) 0.0000 -0.0200 -0.2202 0.3921 0.0144 0.0156 -0.0603 -0.0776 -0.0497 0.0258 -0.0667 -0.0933 -0.0963 0.0039 -0.0252 -0.0257 -0.0240 -0.6417 -0.0318 0.1677 -0.0778 -0.0800 0.0001 0.2299 0.0045 -0.4858 0.1322 131. (0.00009) RY*( 9) C 6 s( 21.51%)p 0.90( 19.27%)d 2.75( 59.21%) 132. (0.00005) RY*(10) C 6 s( 6.66%)p13.12( 87.42%)d 0.89( 5.91%) 133. (0.00004) RY*(11) C 6 s( 1.45%)p29.61( 42.95%)d38.34( 55.60%) 134. (0.00002) RY*(12) C 6 s( 4.80%)p 6.44( 30.93%)d13.38( 64.27%) 135. (0.00002) RY*(13) C 6 s( 7.38%)p 4.63( 34.18%)d 7.92( 58.44%) 136. (0.00000) RY*(14) C 6 s( 21.45%)p 1.94( 41.67%)d 1.72( 36.88%) 137. (0.00000) RY*(15) C 6 s( 96.01%)p 0.02( 1.69%)d 0.02( 2.30%) 138. (0.00001) RY*(16) C 6 s( 0.20%)p99.99( 53.49%)d99.99( 46.31%) 139. (0.00000) RY*(17) C 6 s( 0.25%)p36.43( 8.93%)d99.99( 90.83%) 140. (0.00000) RY*(18) C 6 s( 0.08%)p27.44( 2.15%)d99.99( 97.77%) 141. (0.00000) RY*(19) C 6 s( 0.25%)p99.99( 82.74%)d69.35( 17.02%) 142. (0.00000) RY*(20) C 6 s( 0.28%)p99.99( 94.23%)d19.40( 5.49%) 143. (0.00000) RY*(21) C 6 s( 2.58%)p18.86( 48.71%)d18.86( 48.70%) 144. (0.00000) RY*(22) C 6 s( 0.45%)p39.81( 18.02%)d99.99( 81.53%) 145. (0.00638) RY*( 1) C 7 s( 1.53%)p58.65( 89.70%)d 5.74( 8.77%) 0.0000 -0.0204 0.1202 -0.0045 0.0203 0.0284 -0.9264 0.0756 -0.0370 -0.0021 0.0768 -0.0056 0.0029 0.0050 -0.1574 0.0119 -0.0065 -0.0072 0.0443 -0.0081 -0.0380 -0.0057 0.0185 0.0423 -0.2805 0.0481 -0.0324 146. (0.00220) RY*( 2) C 7 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0002 0.0028 -0.0015 -0.0002 0.0034 0.0711 -0.0072 -0.0167 0.0499 0.9547 -0.1338 -0.2379 0.0022 0.0506 -0.0051 -0.0105 -0.0457 0.0332 -0.0010 0.0017 -0.0066 0.0057 -0.0062 0.0062 0.0010 -0.0005 147. (0.00101) RY*( 3) C 7 s( 1.13%)p69.85( 79.16%)d17.39( 19.71%) -0.0000 0.0006 0.1049 -0.0125 0.0132 -0.0042 0.1377 0.0246 0.0258 0.0002 0.0370 0.0212 0.0005 0.0160 -0.8505 -0.1858 -0.1067 0.0199 -0.0111 -0.3808 0.1696 0.0711 -0.0067 -0.0220 0.0307 -0.1184 0.0472 148. (0.00075) RY*( 4) C 7 s( 45.39%)p 0.10( 4.38%)d 1.11( 50.23%) -0.0000 0.0090 0.6706 -0.0610 0.0194 -0.0117 -0.0852 -0.0637 0.1223 0.0014 -0.0006 0.0343 -0.0170 -0.0042 0.1178 0.0227 0.0383 0.0750 -0.0393 -0.0607 0.0698 0.0194 -0.0164 -0.5576 0.3952 0.0976 -0.0968 149. (0.00069) RY*( 5) C 7 s( 0.04%)p99.99( 55.21%)d99.99( 44.75%) -0.0000 0.0002 0.0202 -0.0011 0.0008 -0.0005 -0.0046 -0.0458 0.0242 -0.0059 0.0114 -0.6833 0.2845 -0.0005 -0.0029 -0.0346 0.0136 0.2748 -0.5956 0.0064 -0.0278 0.0509 -0.0909 0.0146 -0.0724 0.0057 -0.0105 150. (0.00036) RY*( 6) C 7 s( 0.06%)p 2.32( 0.13%)d99.99( 99.82%) 0.0000 -0.0002 0.0026 0.0232 0.0025 0.0015 -0.0051 -0.0051 0.0021 -0.0003 -0.0073 -0.0078 -0.0123 -0.0078 0.0281 -0.0081 0.0059 -0.1394 -0.0996 0.0627 0.0350 0.7313 0.6500 0.0081 0.0111 0.0549 0.0571 151. (0.00017) RY*( 7) C 7 s( 62.95%)p 0.14( 8.68%)d 0.45( 28.37%) -0.0000 -0.0010 0.4774 0.6322 -0.0438 -0.0121 0.1953 0.0523 0.2062 0.0006 -0.0195 -0.0188 -0.0197 -0.0018 0.0307 0.0118 0.0327 -0.0243 0.0770 0.0673 -0.0855 -0.0214 0.0218 0.1296 -0.4739 -0.1511 0.0104 152. (0.00013) RY*( 8) C 7 s( 33.30%)p 0.09( 2.96%)d 1.91( 63.74%) 0.0000 -0.0192 -0.3992 0.4129 0.0532 0.0320 -0.1101 0.0360 -0.1195 -0.0027 0.0090 -0.0050 0.0036 0.0053 -0.0016 0.0073 -0.0247 0.0874 0.0088 0.0369 -0.0431 0.0504 -0.0190 -0.6198 0.0352 -0.4607 0.1611 153. (0.00006) RY*( 9) C 7 s( 0.24%)p99.99( 74.67%)d99.99( 25.10%) 154. (0.00005) RY*(10) C 7 s( 15.14%)p 4.19( 63.42%)d 1.42( 21.44%) 155. (0.00002) RY*(11) C 7 s( 1.47%)p11.86( 17.46%)d55.08( 81.07%) 156. (0.00000) RY*(12) C 7 s( 0.24%)p99.99( 99.39%)d 1.55( 0.37%) 157. (0.00000) RY*(13) C 7 s( 92.13%)p 0.05( 4.61%)d 0.04( 3.26%) 158. (0.00000) RY*(14) C 7 s( 0.43%)p99.99( 53.22%)d99.99( 46.35%) 159. (0.00000) RY*(15) C 7 s( 0.32%)p52.23( 16.59%)d99.99( 83.09%) 160. (0.00000) RY*(16) C 7 s( 0.58%)p 4.15( 2.40%)d99.99( 97.02%) 161. (0.00000) RY*(17) C 7 s( 18.93%)p 0.54( 10.17%)d 3.74( 70.90%) 162. (0.00000) RY*(18) C 7 s( 0.01%)p81.06( 0.95%)d99.99( 99.04%) 163. (0.00001) RY*(19) C 7 s( 15.12%)p 2.18( 32.95%)d 3.43( 51.94%) 164. (0.00001) RY*(20) C 7 s( 9.14%)p 9.12( 83.36%)d 0.82( 7.50%) 165. (0.00000) RY*(21) C 7 s( 0.19%)p99.99( 99.41%)d 2.19( 0.41%) 166. (0.00000) RY*(22) C 7 s( 1.78%)p 0.97( 1.72%)d54.14( 96.50%) 167. (0.00665) RY*( 1) C 8 s( 0.38%)p99.99( 89.76%)d25.61( 9.86%) 0.0000 -0.0226 0.0433 -0.0382 0.0029 0.0157 -0.3816 -0.0504 -0.0329 -0.0275 0.8620 0.0525 0.0252 0.0019 -0.0297 -0.0009 -0.0017 -0.0719 0.2226 -0.0291 0.0472 -0.0114 0.0311 -0.0629 0.1858 0.0345 -0.0021 168. (0.00224) RY*( 2) C 8 s( 0.35%)p99.99( 99.33%)d 0.92( 0.32%) -0.0000 -0.0007 0.0582 0.0090 -0.0039 -0.0445 -0.8569 -0.1016 0.2139 -0.0203 -0.3935 -0.0463 0.0940 -0.0080 -0.1812 -0.0156 0.0389 -0.0322 0.0321 -0.0064 -0.0004 -0.0051 0.0042 0.0255 -0.0101 0.0136 -0.0107 169. (0.00089) RY*( 3) C 8 s( 0.84%)p95.16( 80.14%)d22.58( 19.02%) -0.0000 0.0009 0.0915 0.0056 -0.0030 -0.0027 0.1607 -0.0089 0.0137 0.0022 0.0454 -0.0036 -0.0314 0.0154 -0.8497 0.1959 -0.1082 -0.0551 0.0111 -0.1672 0.0547 0.3608 -0.1412 0.0673 -0.0328 -0.0199 0.0031 170. (0.00076) RY*( 4) C 8 s( 56.38%)p 0.11( 6.07%)d 0.67( 37.55%) -0.0000 0.0103 0.7486 -0.0557 0.0157 -0.0038 -0.0317 -0.0752 -0.0048 0.0155 0.1010 -0.0817 -0.1757 -0.0007 0.0688 -0.0349 0.0046 0.4027 -0.3111 0.0358 0.0117 0.0120 -0.0202 0.2409 -0.0963 0.1740 -0.1301 171. (0.00058) RY*( 5) C 8 s( 1.97%)p21.18( 41.79%)d28.50( 56.24%) -0.0000 0.0019 0.1359 -0.0335 -0.0113 -0.0027 0.0103 0.5255 0.2656 0.0011 0.0587 0.2294 0.0589 -0.0007 0.0337 0.0886 0.0517 -0.1663 0.3488 0.0555 -0.0810 -0.0602 0.0883 0.3281 -0.5320 0.0300 -0.0213 172. (0.00038) RY*( 6) C 8 s( 0.31%)p 3.56( 1.10%)d99.99( 98.59%) -0.0000 -0.0002 0.0488 0.0204 -0.0168 0.0011 -0.0076 -0.0111 -0.0482 0.0022 -0.0124 -0.0037 -0.0548 -0.0092 0.0494 0.0261 0.0457 0.0223 0.0883 -0.6778 -0.5067 -0.2719 -0.2961 0.1066 0.0771 -0.2373 -0.1623 173. (0.00022) RY*( 7) C 8 s( 49.94%)p 0.25( 12.53%)d 0.75( 37.53%) -0.0000 -0.0022 0.4291 0.5611 -0.0225 -0.0037 0.0925 0.0146 0.0681 0.0138 -0.1346 0.0732 -0.2845 0.0008 -0.0155 -0.0775 -0.0314 -0.3053 0.3211 0.1266 0.0066 -0.0822 0.0892 -0.1682 0.3239 -0.1187 0.0305 174. (0.00012) RY*( 8) C 8 s( 20.07%)p 0.26( 5.31%)d 3.72( 74.61%) 0.0000 -0.0193 -0.1673 0.4152 -0.0023 0.0115 -0.0514 -0.1239 -0.0344 -0.0255 0.0553 0.0612 0.0725 -0.0006 0.0814 0.1086 0.0519 0.4693 0.1237 0.1102 0.0898 0.1919 -0.0304 0.4079 -0.0192 -0.5059 0.1730 175. (0.00009) RY*( 9) C 8 s( 1.19%)p32.09( 38.23%)d50.86( 60.58%) 176. (0.00005) RY*(10) C 8 s( 0.65%)p99.99( 92.59%)d10.36( 6.75%) 177. (0.00005) RY*(11) C 8 s( 32.72%)p 0.94( 30.65%)d 1.12( 36.63%) 178. (0.00004) RY*(12) C 8 s( 3.76%)p 4.86( 18.29%)d20.73( 77.95%) 179. (0.00002) RY*(13) C 8 s( 8.76%)p 5.08( 44.49%)d 5.34( 46.75%) 180. (0.00000) RY*(14) C 8 s( 4.05%)p13.05( 52.85%)d10.64( 43.10%) 181. (0.00000) RY*(15) C 8 s( 21.00%)p 1.92( 40.31%)d 1.84( 38.69%) 182. (0.00000) RY*(16) C 8 s( 92.59%)p 0.05( 4.91%)d 0.03( 2.49%) 183. (0.00000) RY*(17) C 8 s( 0.15%)p99.99( 17.47%)d99.99( 82.38%) 184. (0.00000) RY*(18) C 8 s( 0.03%)p50.52( 1.67%)d99.99( 98.29%) 185. (0.00000) RY*(19) C 8 s( 1.62%)p32.15( 51.93%)d28.76( 46.45%) 186. (0.00000) RY*(20) C 8 s( 0.07%)p99.99( 97.03%)d44.20( 2.91%) 187. (0.00000) RY*(21) C 8 s( 1.91%)p35.09( 67.08%)d16.22( 31.01%) 188. (0.00000) RY*(22) C 8 s( 1.36%)p 4.89( 6.66%)d67.61( 91.98%) 189. (0.00665) RY*( 1) C 9 s( 0.08%)p99.99( 91.58%)d99.99( 8.34%) -0.0000 0.0184 0.0184 -0.0100 -0.0048 0.0131 -0.6905 -0.0112 0.0065 0.0270 -0.6484 0.0870 -0.0296 0.0027 -0.0923 0.0237 0.0003 -0.0798 0.2603 -0.0073 -0.0047 -0.0137 0.0492 -0.0039 -0.0776 -0.0232 0.0060 190. (0.00279) RY*( 2) C 9 s( 4.25%)p22.02( 93.68%)d 0.49( 2.07%) -0.0000 -0.0117 0.2035 -0.0009 0.0314 -0.0261 -0.6611 0.0690 0.0994 0.0180 0.6521 -0.1327 -0.0373 -0.0087 0.1708 0.0987 0.0274 0.0044 -0.0644 -0.0949 0.0148 -0.0302 0.0070 -0.0243 -0.0484 0.0504 -0.0295 191. (0.00140) RY*( 3) C 9 s( 5.05%)p15.88( 80.24%)d 2.91( 14.71%) 0.0000 0.0064 0.2247 0.0016 0.0001 0.0187 0.1259 -0.0581 -0.1177 -0.0060 -0.2201 -0.0493 0.0327 -0.0096 0.8098 0.2460 0.0240 -0.0254 0.0098 -0.2279 0.1655 -0.2411 0.0425 0.0657 -0.0354 -0.0344 0.0189 192. (0.00104) RY*( 4) C 9 s( 43.77%)p 0.21( 9.03%)d 1.08( 47.20%) -0.0000 0.0054 0.6566 0.0729 0.0365 0.0119 0.1640 -0.0514 -0.0846 0.0036 0.0845 0.0635 -0.0438 0.0051 -0.1765 -0.0874 -0.0393 -0.5566 0.3309 0.0366 -0.0697 0.0060 0.0602 0.1600 -0.0629 0.0783 -0.0845 193. (0.00052) RY*( 5) C 9 s( 8.87%)p 5.58( 49.53%)d 4.69( 41.60%) -0.0000 0.0031 0.2900 0.0641 -0.0224 0.0148 0.0038 0.5010 -0.3295 0.0023 -0.1467 -0.2421 0.1573 0.0034 -0.1366 0.0855 -0.0677 0.2316 -0.3398 0.0714 -0.0521 0.0977 -0.0739 0.1774 -0.4383 -0.0078 -0.0205 194. (0.00037) RY*( 6) C 9 s( 1.54%)p 2.90( 4.48%)d60.85( 93.97%) 0.0000 0.0030 0.1051 -0.0660 -0.0053 0.0059 0.0045 0.0925 0.0170 0.0025 0.0214 0.1150 -0.0861 -0.0065 -0.0565 0.0822 -0.0696 0.0456 0.0628 0.5370 0.5325 -0.3773 -0.3368 -0.2414 -0.0381 0.1782 0.1201 195. (0.00027) RY*( 7) C 9 s( 22.13%)p 0.69( 15.26%)d 2.83( 62.61%) -0.0000 0.0054 0.3952 -0.2550 -0.0071 0.0251 0.0582 0.2349 0.0293 0.0013 -0.1169 0.0721 -0.2644 0.0069 -0.0408 0.0105 0.0444 0.1570 -0.1084 -0.2277 -0.0489 0.2169 0.0260 -0.6221 0.3141 -0.0427 -0.0140 196. (0.00019) RY*( 8) C 9 s( 9.68%)p 5.85( 56.65%)d 3.48( 33.67%) -0.0000 0.0092 0.2856 -0.1129 0.0489 0.0019 -0.0621 -0.6189 -0.1680 0.0173 -0.0394 0.0106 0.3784 -0.0019 -0.0368 -0.0316 -0.0623 0.3758 -0.0786 0.0562 0.0029 0.2057 -0.1092 -0.0033 0.0758 0.3436 -0.0898 197. (0.00014) RY*( 9) C 9 s( 56.58%)p 0.37( 20.80%)d 0.40( 22.63%) 0.0000 -0.0095 0.0948 0.7431 -0.0674 0.0047 -0.0453 -0.2430 0.0491 -0.0096 -0.1143 -0.3336 -0.1369 -0.0017 0.0130 -0.0233 -0.0235 -0.1054 -0.2748 0.1526 -0.0232 0.0347 -0.0988 -0.2402 0.1435 -0.1630 -0.0049 198. (0.00009) RY*(10) C 9 s( 0.98%)p54.94( 53.77%)d46.24( 45.25%) 199. (0.00005) RY*(11) C 9 s( 11.83%)p 2.77( 32.74%)d 4.68( 55.43%) 200. (0.00003) RY*(12) C 9 s( 3.88%)p 5.02( 19.49%)d19.74( 76.63%) 201. (0.00004) RY*(13) C 9 s( 10.63%)p 4.29( 45.63%)d 4.11( 43.74%) 202. (0.00000) RY*(14) C 9 s( 10.90%)p 2.20( 23.97%)d 5.98( 65.13%) 203. (0.00001) RY*(15) C 9 s( 7.88%)p 9.32( 73.46%)d 2.37( 18.65%) 204. (0.00000) RY*(16) C 9 s( 3.37%)p 6.71( 22.61%)d21.96( 74.02%) 205. (0.00000) RY*(17) C 9 s( 92.48%)p 0.04( 3.50%)d 0.04( 4.02%) 206. (0.00000) RY*(18) C 9 s( 0.02%)p99.99( 4.13%)d99.99( 95.85%) 207. (0.00000) RY*(19) C 9 s( 0.41%)p99.99( 65.29%)d83.42( 34.30%) 208. (0.00000) RY*(20) C 9 s( 0.07%)p99.99( 95.59%)d62.88( 4.34%) 209. (0.00000) RY*(21) C 9 s( 3.38%)p10.74( 36.35%)d17.80( 60.27%) 210. (0.00000) RY*(22) C 9 s( 2.33%)p 1.03( 2.40%)d40.97( 95.27%) 211. (0.00098) RY*( 1) H 10 s( 99.63%)p 0.00( 0.37%) -0.0013 0.9982 0.0034 0.0036 -0.0193 -0.0572 212. (0.00020) RY*( 2) H 10 s( 17.18%)p 4.82( 82.82%) 0.0032 -0.0555 0.4108 0.0551 -0.1190 -0.9005 213. (0.00015) RY*( 3) H 10 s( 66.92%)p 0.49( 33.08%) 0.0069 0.0145 0.8179 -0.2253 -0.3422 0.4036 214. (0.00005) RY*( 4) H 10 s( 13.46%)p 6.43( 86.54%) 215. (0.00005) RY*( 5) H 10 s( 2.85%)p34.14( 97.15%) 216. (0.00058) RY*( 1) H 11 s( 99.01%)p 0.01( 0.99%) -0.0026 0.9950 -0.0064 -0.0687 0.0722 -0.0027 217. (0.00019) RY*( 2) H 11 s( 0.01%)p99.99( 99.99%) 0.0001 0.0068 0.0087 0.1707 0.0329 -0.9847 218. (0.00017) RY*( 3) H 11 s( 91.20%)p 0.10( 8.80%) 0.0050 0.0321 0.9544 0.0746 -0.2869 0.0120 219. (0.00004) RY*( 4) H 11 s( 8.83%)p10.32( 91.17%) 220. (0.00005) RY*( 5) H 11 s( 0.99%)p99.83( 99.01%) 221. (0.00043) RY*( 1) H 12 s( 97.59%)p 0.02( 2.41%) 0.0036 0.9877 0.0170 0.1526 -0.0137 0.0260 222. (0.00019) RY*( 2) H 12 s( 0.01%)p 1.00( 99.99%) 0.0002 -0.0021 0.0074 -0.1585 -0.0366 0.9866 223. (0.00016) RY*( 3) H 12 s( 94.02%)p 0.06( 5.98%) 0.0040 -0.0551 0.9681 0.2421 -0.0129 0.0310 224. (0.00005) RY*( 4) H 12 s( 0.00%)p 1.00(100.00%) 225. (0.00003) RY*( 5) H 12 s( 8.42%)p10.87( 91.58%) 226. (0.00057) RY*( 1) H 13 s( 99.00%)p 0.01( 1.00%) 0.0026 0.9949 0.0065 0.0772 0.0607 0.0195 227. (0.00019) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) -0.0000 0.0043 0.0036 0.1678 0.0320 -0.9853 228. (0.00017) RY*( 3) H 13 s( 91.48%)p 0.09( 8.52%) 0.0049 -0.0326 0.9559 0.1258 0.2613 0.0333 229. (0.00004) RY*( 4) H 13 s( 7.37%)p12.57( 92.63%) 230. (0.00005) RY*( 5) H 13 s( 2.19%)p44.59( 97.81%) 231. (0.00092) RY*( 1) H 14 s( 99.83%)p 0.00( 0.17%) -0.0012 0.9991 0.0030 -0.0177 0.0205 -0.0311 232. (0.00019) RY*( 2) H 14 s( 0.68%)p99.99( 99.32%) 0.0008 -0.0292 0.0770 0.1658 0.0694 -0.9803 233. (0.00015) RY*( 3) H 14 s( 82.81%)p 0.21( 17.19%) 0.0078 -0.0114 0.9099 -0.1816 0.3667 0.0671 234. (0.00005) RY*( 4) H 14 s( 13.29%)p 6.52( 86.71%) 235. (0.00004) RY*( 5) H 14 s( 3.43%)p28.12( 96.57%) 236. (0.00154) RY*( 1) H 15 s( 98.16%)p 0.02( 1.84%) -0.0055 0.9907 0.0022 0.0059 -0.0370 0.1304 237. (0.00013) RY*( 2) H 15 s( 72.73%)p 0.38( 27.27%) -0.0007 -0.0637 0.8504 0.0204 0.1297 0.5055 238. (0.00013) RY*( 3) H 15 s( 3.48%)p27.73( 96.52%) -0.0033 0.0306 0.1840 0.9236 -0.1222 -0.3117 239. (0.00007) RY*( 4) H 15 s( 22.73%)p 3.40( 77.27%) 240. (0.00004) RY*( 5) H 15 s( 2.94%)p33.06( 97.06%) 241. (0.00122) RY*( 1) H 16 s( 98.93%)p 0.01( 1.07%) -0.0035 0.9946 0.0035 0.0764 -0.0241 0.0658 242. (0.00015) RY*( 2) H 16 s( 44.20%)p 1.26( 55.80%) -0.0034 -0.0732 0.6608 0.6920 -0.2043 0.1935 243. (0.00009) RY*( 3) H 16 s( 7.25%)p12.79( 92.75%) 244. (0.00007) RY*( 4) H 16 s( 47.93%)p 1.09( 52.07%) 245. (0.00004) RY*( 5) H 16 s( 1.72%)p57.06( 98.28%) 246. (0.00079) RY*( 1) H 17 s( 85.99%)p 0.16( 14.01%) 0.0048 0.9260 -0.0486 -0.2574 -0.1472 0.2285 247. (0.00039) RY*( 2) H 17 s( 26.53%)p 2.77( 73.47%) 0.0053 0.1664 0.4874 -0.0537 0.8514 -0.0829 248. (0.00021) RY*( 3) H 17 s( 48.99%)p 1.04( 51.01%) -0.0002 0.0961 0.6933 0.0034 -0.4680 -0.5394 249. (0.00008) RY*( 4) H 17 s( 32.38%)p 2.09( 67.62%) 250. (0.00001) RY*( 5) H 17 s( 6.14%)p15.30( 93.86%) 251. (0.02501) BD*( 1) C 1 - C 2 ( 49.18%) 0.7013* C 1 s( 31.04%)p 2.22( 68.92%)d 0.00( 0.04%) 0.0000 -0.5571 -0.0069 0.0026 0.0009 0.8153 0.0105 -0.0106 -0.0039 -0.0639 0.0032 0.0004 -0.0001 0.1417 -0.0037 -0.0001 0.0009 0.0010 0.0021 -0.0024 -0.0031 -0.0006 0.0005 -0.0044 -0.0144 0.0131 0.0043 ( 50.82%) -0.7129* C 2 s( 29.97%)p 2.33( 69.92%)d 0.00( 0.10%) -0.0003 -0.5473 -0.0116 0.0047 0.0001 -0.8206 -0.0001 -0.0121 0.0042 0.0695 0.0047 0.0004 0.0011 -0.1441 -0.0103 -0.0014 -0.0014 0.0052 0.0004 -0.0127 -0.0023 -0.0007 0.0005 -0.0247 -0.0022 0.0153 0.0019 252. (0.02352) BD*( 1) C 1 - C 5 ( 49.44%) 0.7031* C 1 s( 34.61%)p 1.89( 65.32%)d 0.00( 0.07%) -0.0000 -0.5883 0.0048 -0.0011 -0.0004 -0.4373 -0.0118 0.0034 0.0003 -0.6719 0.0203 0.0050 -0.0003 -0.0993 -0.0010 0.0010 -0.0006 -0.0089 -0.0164 -0.0052 -0.0017 -0.0031 -0.0034 -0.0002 0.0065 0.0145 0.0062 ( 50.56%) -0.7110* C 5 s( 36.07%)p 1.77( 63.82%)d 0.00( 0.11%) -0.0001 -0.6005 0.0046 -0.0017 -0.0013 0.4660 -0.0310 -0.0042 -0.0016 0.6399 0.0072 -0.0128 0.0031 0.1019 -0.0064 -0.0015 -0.0003 -0.0145 -0.0104 -0.0059 0.0007 -0.0047 -0.0014 0.0117 0.0011 0.0243 -0.0029 253. (0.33750) BD*( 2) C 1 - C 5 ( 50.35%) 0.7096* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 -0.0009 0.0003 0.0023 0.0002 -0.1741 -0.0051 -0.0068 -0.0007 -0.0312 -0.0002 0.0000 0.0004 0.9838 0.0113 0.0168 0.0052 -0.0001 -0.0015 0.0108 0.0096 0.0025 0.0070 0.0015 -0.0012 0.0048 0.0032 ( 49.65%) -0.7046* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0001 0.0007 -0.0000 0.0001 -0.1714 -0.0026 -0.0031 0.0001 -0.0318 -0.0020 -0.0001 -0.0003 0.9842 0.0166 0.0165 0.0036 0.0042 0.0001 -0.0010 -0.0009 -0.0178 -0.0036 -0.0002 0.0002 -0.0015 -0.0005 254. (0.02541) BD*( 1) C 1 - C 9 ( 49.43%) 0.7031* C 1 s( 34.27%)p 1.92( 65.66%)d 0.00( 0.07%) -0.0000 -0.5854 0.0051 -0.0013 -0.0004 -0.3357 -0.0131 0.0038 0.0001 0.7362 -0.0170 -0.0062 0.0004 -0.0366 -0.0047 0.0006 -0.0001 0.0087 0.0140 -0.0035 0.0003 0.0010 0.0017 0.0025 0.0109 0.0157 0.0065 ( 50.57%) -0.7111* C 9 s( 35.84%)p 1.79( 64.04%)d 0.00( 0.11%) -0.0001 -0.5987 0.0045 -0.0013 -0.0012 0.3707 -0.0297 -0.0025 -0.0019 -0.7075 -0.0033 0.0134 -0.0023 0.0356 -0.0069 -0.0007 -0.0006 0.0112 0.0092 -0.0045 0.0019 -0.0001 0.0016 0.0154 0.0046 0.0253 -0.0030 255. (0.01413) BD*( 1) C 2 - N 3 ( 59.22%) 0.7696* C 2 s( 24.35%)p 3.10( 75.55%)d 0.00( 0.10%) 0.0000 0.4914 0.0446 0.0046 -0.0001 -0.4693 0.0413 -0.0020 0.0015 -0.2543 0.0101 -0.0029 0.0029 0.6843 -0.0231 0.0041 0.0017 0.0089 -0.0015 -0.0182 0.0063 -0.0143 0.0020 0.0046 0.0021 0.0166 -0.0003 ( 40.78%) -0.6386* N 3 s( 31.31%)p 2.19( 68.49%)d 0.01( 0.20%) 0.0002 0.5592 0.0191 -0.0002 0.0000 0.4345 -0.0111 -0.0085 0.0015 0.2603 0.0024 -0.0113 -0.0022 -0.6537 0.0211 0.0122 -0.0015 0.0236 -0.0012 -0.0173 -0.0026 -0.0272 -0.0008 0.0045 -0.0015 0.0200 -0.0003 256. (0.02689) BD*( 1) C 2 - H 15 ( 40.70%) 0.6379* C 2 s( 23.53%)p 3.25( 76.39%)d 0.00( 0.09%) 0.0001 -0.4846 0.0224 0.0011 -0.0001 0.2194 -0.0063 -0.0068 0.0023 -0.8239 -0.0204 0.0034 -0.0015 0.1909 -0.0046 -0.0022 -0.0000 0.0053 -0.0027 -0.0055 -0.0011 0.0087 -0.0018 0.0220 -0.0028 0.0146 0.0020 ( 59.30%) -0.7701* H 15 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0041 0.0001 -0.0033 0.0166 -0.0061 257. (0.01777) BD*( 1) C 2 - H 16 ( 40.10%) 0.6333* C 2 s( 22.35%)p 3.47( 77.55%)d 0.00( 0.10%) -0.0001 0.4724 -0.0193 0.0026 0.0001 -0.2366 0.0019 0.0050 -0.0011 -0.4995 -0.0179 0.0022 -0.0015 -0.6853 -0.0081 0.0033 -0.0029 0.0024 -0.0028 0.0110 0.0007 0.0265 0.0016 -0.0089 0.0002 0.0073 -0.0046 ( 59.90%) -0.7739* H 16 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0025 -0.0001 0.0036 0.0091 0.0155 258. (0.00798) BD*( 1) N 3 - H 4 ( 31.88%) 0.5646* N 3 s( 23.69%)p 3.21( 76.06%)d 0.01( 0.25%) 0.0001 -0.4867 0.0029 -0.0020 0.0003 -0.1478 0.0012 0.0003 -0.0007 -0.4884 0.0007 0.0001 0.0018 -0.7063 0.0373 -0.0034 -0.0007 -0.0119 0.0011 -0.0003 -0.0022 -0.0441 -0.0026 0.0200 0.0016 0.0002 -0.0038 ( 68.12%) -0.8253* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0028 -0.0002 0.0015 0.0138 0.0130 259. (0.00576) BD*( 1) N 3 - H 17 ( 31.75%) 0.5635* N 3 s( 23.40%)p 3.26( 76.35%)d 0.01( 0.25%) -0.0002 0.4837 -0.0019 0.0043 -0.0001 -0.8590 0.0270 -0.0046 0.0012 0.0064 0.0152 -0.0014 -0.0020 -0.1565 -0.0060 0.0017 0.0000 -0.0260 0.0013 0.0192 0.0013 -0.0042 0.0002 0.0355 0.0031 -0.0112 -0.0041 ( 68.25%) -0.8261* H 17 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0019 0.0002 0.0178 -0.0045 0.0036 260. (0.01575) BD*( 1) C 5 - C 6 ( 49.80%) 0.7057* C 5 s( 35.62%)p 1.80( 64.27%)d 0.00( 0.11%) 0.0000 -0.5966 0.0178 0.0006 -0.0001 -0.7879 0.0214 0.0089 -0.0006 0.0355 0.0391 -0.0075 0.0013 -0.1361 0.0054 0.0016 -0.0001 0.0082 -0.0000 -0.0096 -0.0007 0.0007 0.0004 -0.0155 -0.0103 0.0237 -0.0041 ( 50.20%) -0.7085* C 6 s( 35.69%)p 1.80( 64.20%)d 0.00( 0.11%) -0.0000 -0.5973 0.0121 0.0013 -0.0001 0.7839 -0.0157 0.0123 0.0014 -0.0868 0.0434 0.0042 0.0015 0.1329 -0.0013 0.0023 0.0003 -0.0022 0.0030 -0.0106 -0.0001 -0.0014 0.0012 -0.0175 -0.0097 0.0241 -0.0049 261. (0.01498) BD*( 1) C 5 - H 14 ( 39.35%) 0.6273* C 5 s( 28.18%)p 2.55( 71.78%)d 0.00( 0.04%) 0.0004 -0.5305 -0.0180 0.0012 0.0014 0.3603 0.0110 -0.0014 -0.0018 -0.7657 -0.0073 0.0001 0.0022 0.0380 0.0011 -0.0002 -0.0003 0.0114 0.0086 -0.0007 0.0004 0.0016 0.0008 0.0088 0.0072 0.0093 0.0032 ( 60.65%) -0.7788* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0018 -0.0008 -0.0090 0.0188 -0.0010 262. (0.01629) BD*( 1) C 6 - C 7 ( 49.95%) 0.7067* C 6 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) -0.0000 -0.5980 0.0130 -0.0004 -0.0000 -0.3702 0.0456 -0.0002 0.0011 0.7073 -0.0011 0.0126 0.0015 -0.0404 0.0078 0.0004 0.0002 0.0106 0.0089 -0.0045 0.0024 -0.0002 0.0016 0.0154 0.0047 0.0246 -0.0042 ( 50.05%) -0.7075* C 7 s( 35.71%)p 1.80( 64.18%)d 0.00( 0.11%) -0.0000 -0.5974 0.0121 0.0002 -0.0003 0.3197 0.0272 -0.0098 0.0018 -0.7325 0.0364 0.0081 -0.0004 0.0289 0.0059 -0.0014 0.0003 0.0171 0.0063 -0.0055 0.0030 0.0012 0.0012 0.0082 0.0071 0.0246 -0.0050 263. (0.32923) BD*( 2) C 6 - C 7 ( 50.19%) 0.7084* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0001 0.0000 -0.0004 -0.0000 -0.1706 -0.0035 0.0028 -0.0004 -0.0331 -0.0009 0.0005 -0.0001 0.9843 0.0202 -0.0158 0.0020 0.0026 0.0009 -0.0037 0.0026 -0.0153 -0.0058 0.0003 -0.0007 -0.0022 0.0006 ( 49.81%) -0.7058* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0004 -0.0003 -0.0002 -0.0001 -0.1685 -0.0035 -0.0028 -0.0003 -0.0344 -0.0008 -0.0009 -0.0002 0.9846 0.0215 0.0161 0.0023 -0.0008 -0.0008 -0.0140 -0.0024 0.0068 0.0052 0.0029 0.0006 -0.0038 -0.0005 264. (0.01383) BD*( 1) C 6 - H 13 ( 39.33%) 0.6271* C 6 s( 28.42%)p 2.52( 71.53%)d 0.00( 0.05%) 0.0004 -0.5327 -0.0207 -0.0006 0.0002 -0.4648 -0.0079 0.0008 0.0011 -0.6987 -0.0131 0.0010 0.0017 -0.1041 -0.0018 0.0002 0.0003 -0.0159 -0.0086 -0.0013 -0.0009 -0.0033 -0.0019 0.0068 0.0036 0.0062 0.0043 ( 60.67%) -0.7789* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 -0.0010 0.0111 0.0168 0.0025 265. (0.01648) BD*( 1) C 7 - C 8 ( 50.04%) 0.7074* C 7 s( 35.56%)p 1.81( 64.33%)d 0.00( 0.11%) 0.0000 0.5962 -0.0118 -0.0001 0.0003 -0.4218 -0.0217 0.0110 -0.0018 -0.6738 0.0403 0.0065 0.0001 -0.0955 -0.0023 0.0021 -0.0003 0.0180 0.0083 0.0076 -0.0022 0.0047 0.0012 -0.0027 -0.0048 -0.0240 0.0052 ( 49.96%) -0.7068* C 8 s( 35.64%)p 1.80( 64.25%)d 0.00( 0.11%) 0.0000 0.5969 -0.0128 0.0004 -0.0001 0.4678 -0.0451 0.0018 -0.0013 0.6407 0.0063 0.0125 0.0013 0.1043 -0.0074 0.0009 -0.0001 0.0139 0.0101 0.0059 -0.0011 0.0043 0.0016 -0.0116 -0.0019 -0.0243 0.0041 266. (0.01395) BD*( 1) C 7 - H 12 ( 39.32%) 0.6271* C 7 s( 28.61%)p 2.49( 71.34%)d 0.00( 0.05%) 0.0004 -0.5345 -0.0197 -0.0002 0.0006 -0.8301 -0.0144 -0.0009 0.0023 0.0673 0.0012 0.0000 -0.0002 -0.1399 -0.0024 -0.0001 0.0004 0.0026 0.0014 -0.0046 -0.0027 0.0006 0.0003 -0.0168 -0.0089 0.0062 0.0039 ( 60.68%) -0.7790* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0010 0.0202 -0.0016 0.0034 267. (0.01535) BD*( 1) C 8 - C 9 ( 50.16%) 0.7082* C 8 s( 35.86%)p 1.79( 64.03%)d 0.00( 0.11%) 0.0000 0.5987 -0.0120 -0.0010 0.0002 -0.7869 0.0213 -0.0116 -0.0014 0.0386 0.0401 0.0060 0.0017 -0.1315 0.0054 -0.0018 -0.0001 -0.0080 -0.0000 0.0098 0.0006 -0.0004 -0.0007 0.0159 0.0104 -0.0242 0.0044 ( 49.84%) -0.7060* C 9 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) -0.0000 0.5978 -0.0185 -0.0001 0.0003 0.7830 -0.0149 -0.0093 0.0006 -0.0890 0.0423 -0.0052 0.0010 0.1345 -0.0017 -0.0022 0.0001 0.0029 -0.0031 0.0104 0.0005 0.0014 -0.0011 0.0170 0.0101 -0.0234 0.0036 268. (0.31841) BD*( 2) C 8 - C 9 ( 49.76%) 0.7054* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0009 0.0002 0.0001 0.0002 0.1671 0.0034 -0.0026 0.0007 0.0376 0.0012 -0.0006 0.0003 -0.9847 -0.0202 0.0162 -0.0025 0.0017 -0.0000 0.0117 0.0055 -0.0109 -0.0012 -0.0023 -0.0009 0.0030 0.0014 ( 50.24%) -0.7088* C 9 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0031 0.0001 0.0003 -0.0002 0.1709 0.0024 0.0024 0.0002 0.0375 -0.0001 0.0005 0.0001 -0.9841 -0.0155 -0.0173 -0.0025 0.0031 -0.0004 -0.0120 -0.0064 -0.0102 0.0007 0.0011 0.0017 -0.0035 -0.0025 269. (0.01396) BD*( 1) C 8 - H 11 ( 39.34%) 0.6272* C 8 s( 28.38%)p 2.52( 71.57%)d 0.00( 0.05%) -0.0004 0.5324 0.0205 0.0003 -0.0001 0.3613 0.0063 -0.0006 -0.0007 -0.7641 -0.0140 0.0013 0.0019 0.0326 0.0005 -0.0002 -0.0001 -0.0130 -0.0076 -0.0005 -0.0000 -0.0012 -0.0008 -0.0113 -0.0061 -0.0066 -0.0046 ( 60.66%) -0.7789* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0010 -0.0085 0.0185 -0.0007 270. (0.01466) BD*( 1) C 9 - H 10 ( 39.29%) 0.6268* C 9 s( 28.26%)p 2.54( 71.70%)d 0.00( 0.04%) -0.0004 0.5312 0.0185 -0.0012 -0.0014 -0.4664 -0.0116 0.0003 0.0025 -0.6986 -0.0069 -0.0010 0.0015 -0.1060 -0.0029 -0.0002 0.0004 0.0123 0.0109 0.0029 0.0003 0.0034 0.0019 -0.0048 -0.0044 -0.0086 -0.0033 ( 60.71%) -0.7792* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0017 0.0007 0.0117 0.0170 0.0023 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 99.3 175.5 -- -- -- 79.3 354.8 1.6 3. BD ( 2) C 1 - C 5 82.8 55.3 10.5 189.4 90.2 10.0 190.9 90.0 5. BD ( 1) C 2 - N 3 38.0 211.9 36.5 209.7 2.0 -- -- -- 6. BD ( 1) C 2 - H 15 104.2 102.8 102.0 103.9 2.5 -- -- -- 8. BD ( 1) N 3 - H 4 38.6 75.1 37.0 73.2 2.0 -- -- -- 9. BD ( 1) N 3 - H 17 101.6 176.5 100.9 178.7 2.3 -- -- -- 10. BD ( 1) C 5 - C 6 80.4 355.6 -- -- -- 99.7 177.2 1.6 12. BD ( 1) C 6 - C 7 87.5 295.6 87.7 294.2 1.4 -- -- -- 13. BD ( 2) C 6 - C 7 87.5 295.6 170.0 11.1 90.0 170.1 11.7 89.9 15. BD ( 1) C 7 - C 8 97.2 235.9 -- -- -- 82.9 57.4 1.5 17. BD ( 1) C 8 - C 9 99.6 175.3 99.3 173.7 1.7 -- -- -- 18. BD ( 2) C 8 - C 9 99.6 175.3 170.1 12.9 89.9 170.0 12.2 90.0 29. LP ( 1) N 3 -- -- 76.4 284.2 -- -- -- -- 253. BD*( 2) C 1 - C 5 82.8 55.3 10.5 189.4 90.2 10.0 190.9 90.0 263. BD*( 2) C 6 - C 7 87.5 295.6 170.0 11.1 90.0 170.1 11.7 89.9 268. BD*( 2) C 8 - C 9 99.6 175.3 170.1 12.9 89.9 170.0 12.2 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 / 74. RY*( 1) N 3 0.58 1.31 0.025 1. BD ( 1) C 1 - C 2 /101. RY*( 1) C 5 1.56 1.96 0.050 1. BD ( 1) C 1 - C 2 /189. RY*( 1) C 9 1.55 1.93 0.049 1. BD ( 1) C 1 - C 2 /252. BD*( 1) C 1 - C 5 1.88 1.20 0.042 1. BD ( 1) C 1 - C 2 /254. BD*( 1) C 1 - C 9 1.88 1.19 0.042 1. BD ( 1) C 1 - C 2 /257. BD*( 1) C 2 - H 16 0.53 1.01 0.021 1. BD ( 1) C 1 - C 2 /259. BD*( 1) N 3 - H 17 1.55 1.06 0.036 1. BD ( 1) C 1 - C 2 /260. BD*( 1) C 5 - C 6 2.52 1.19 0.049 1. BD ( 1) C 1 - C 2 /267. BD*( 1) C 8 - C 9 2.49 1.20 0.049 2. BD ( 1) C 1 - C 5 / 52. RY*( 1) C 2 0.91 1.55 0.034 2. BD ( 1) C 1 - C 5 /123. RY*( 1) C 6 1.47 1.95 0.048 2. BD ( 1) C 1 - C 5 /124. RY*( 2) C 6 1.37 2.00 0.047 2. BD ( 1) C 1 - C 5 /189. RY*( 1) C 9 1.37 2.00 0.047 2. BD ( 1) C 1 - C 5 /251. BD*( 1) C 1 - C 2 1.62 1.11 0.038 2. BD ( 1) C 1 - C 5 /254. BD*( 1) C 1 - C 9 3.39 1.27 0.059 2. BD ( 1) C 1 - C 5 /260. BD*( 1) C 5 - C 6 3.12 1.26 0.056 2. BD ( 1) C 1 - C 5 /261. BD*( 1) C 5 - H 14 1.09 1.13 0.031 2. BD ( 1) C 1 - C 5 /264. BD*( 1) C 6 - H 13 2.18 1.13 0.045 2. BD ( 1) C 1 - C 5 /270. BD*( 1) C 9 - H 10 2.53 1.14 0.048 3. BD ( 2) C 1 - C 5 /125. RY*( 3) C 6 1.20 0.69 0.028 3. BD ( 2) C 1 - C 5 /191. RY*( 3) C 9 1.02 0.88 0.029 3. BD ( 2) C 1 - C 5 /255. BD*( 1) C 2 - N 3 4.03 0.58 0.047 3. BD ( 2) C 1 - C 5 /257. BD*( 1) C 2 - H 16 2.04 0.64 0.035 3. BD ( 2) C 1 - C 5 /263. BD*( 2) C 6 - C 7 20.87 0.28 0.068 3. BD ( 2) C 1 - C 5 /268. BD*( 2) C 8 - C 9 19.65 0.28 0.067 4. BD ( 1) C 1 - C 9 / 52. RY*( 1) C 2 1.43 1.55 0.042 4. BD ( 1) C 1 - C 9 /101. RY*( 1) C 5 1.33 2.03 0.047 4. BD ( 1) C 1 - C 9 /102. RY*( 2) C 5 0.53 1.75 0.027 4. BD ( 1) C 1 - C 9 /167. RY*( 1) C 8 1.44 1.95 0.048 4. BD ( 1) C 1 - C 9 /168. RY*( 2) C 8 1.38 2.02 0.047 4. BD ( 1) C 1 - C 9 /251. BD*( 1) C 1 - C 2 1.60 1.11 0.038 4. BD ( 1) C 1 - C 9 /252. BD*( 1) C 1 - C 5 3.34 1.27 0.058 4. BD ( 1) C 1 - C 9 /256. BD*( 1) C 2 - H 15 0.66 1.08 0.024 4. BD ( 1) C 1 - C 9 /261. BD*( 1) C 5 - H 14 2.64 1.13 0.049 4. BD ( 1) C 1 - C 9 /267. BD*( 1) C 8 - C 9 3.09 1.27 0.056 4. BD ( 1) C 1 - C 9 /269. BD*( 1) C 8 - H 11 2.25 1.13 0.045 4. BD ( 1) C 1 - C 9 /270. BD*( 1) C 9 - H 10 1.05 1.13 0.031 5. BD ( 1) C 2 - N 3 / 31. RY*( 2) C 1 0.85 1.69 0.034 5. BD ( 1) C 2 - N 3 /251. BD*( 1) C 1 - C 2 0.50 1.13 0.021 5. BD ( 1) C 2 - N 3 /252. BD*( 1) C 1 - C 5 0.96 1.28 0.031 5. BD ( 1) C 2 - N 3 /253. BD*( 2) C 1 - C 5 1.80 0.74 0.036 6. BD ( 1) C 2 - H 15 / 33. RY*( 4) C 1 0.54 2.30 0.032 6. BD ( 1) C 2 - H 15 / 74. RY*( 1) N 3 0.69 1.18 0.026 6. BD ( 1) C 2 - H 15 /254. BD*( 1) C 1 - C 9 4.41 1.07 0.061 7. BD ( 1) C 2 - H 16 / 32. RY*( 3) C 1 0.69 1.55 0.029 7. BD ( 1) C 2 - H 16 /252. BD*( 1) C 1 - C 5 2.68 1.07 0.048 7. BD ( 1) C 2 - H 16 /253. BD*( 2) C 1 - C 5 2.45 0.53 0.035 7. BD ( 1) C 2 - H 16 /258. BD*( 1) N 3 - H 4 2.88 0.93 0.046 8. BD ( 1) N 3 - H 4 / 52. RY*( 1) C 2 1.93 1.47 0.048 8. BD ( 1) N 3 - H 4 /257. BD*( 1) C 2 - H 16 2.02 1.00 0.040 9. BD ( 1) N 3 - H 17 / 55. RY*( 4) C 2 0.66 2.35 0.035 9. BD ( 1) N 3 - H 17 /251. BD*( 1) C 1 - C 2 2.46 1.03 0.045 9. BD ( 1) N 3 - H 17 /257. BD*( 1) C 2 - H 16 0.54 1.00 0.021 10. BD ( 1) C 5 - C 6 / 30. RY*( 1) C 1 1.05 2.01 0.041 10. BD ( 1) C 5 - C 6 / 31. RY*( 2) C 1 1.20 1.68 0.040 10. BD ( 1) C 5 - C 6 / 32. RY*( 3) C 1 0.71 1.75 0.032 10. BD ( 1) C 5 - C 6 /145. RY*( 1) C 7 1.23 1.98 0.044 10. BD ( 1) C 5 - C 6 /146. RY*( 2) C 7 1.34 2.03 0.047 10. BD ( 1) C 5 - C 6 /251. BD*( 1) C 1 - C 2 3.50 1.11 0.056 10. BD ( 1) C 5 - C 6 /252. BD*( 1) C 1 - C 5 3.39 1.27 0.059 10. BD ( 1) C 5 - C 6 /261. BD*( 1) C 5 - H 14 0.99 1.13 0.030 10. BD ( 1) C 5 - C 6 /262. BD*( 1) C 6 - C 7 2.72 1.27 0.053 10. BD ( 1) C 5 - C 6 /264. BD*( 1) C 6 - H 13 0.96 1.13 0.029 10. BD ( 1) C 5 - C 6 /266. BD*( 1) C 7 - H 12 2.49 1.14 0.048 11. BD ( 1) C 5 - H 14 / 30. RY*( 1) C 1 1.83 1.83 0.052 11. BD ( 1) C 5 - H 14 /123. RY*( 1) C 6 1.32 1.77 0.043 11. BD ( 1) C 5 - H 14 /252. BD*( 1) C 1 - C 5 0.85 1.09 0.027 11. BD ( 1) C 5 - H 14 /254. BD*( 1) C 1 - C 9 4.67 1.08 0.064 11. BD ( 1) C 5 - H 14 /260. BD*( 1) C 5 - C 6 0.62 1.08 0.023 11. BD ( 1) C 5 - H 14 /262. BD*( 1) C 6 - C 7 3.75 1.09 0.057 12. BD ( 1) C 6 - C 7 /101. RY*( 1) C 5 0.92 2.04 0.039 12. BD ( 1) C 6 - C 7 /102. RY*( 2) C 5 1.73 1.75 0.049 12. BD ( 1) C 6 - C 7 /167. RY*( 1) C 8 1.29 1.96 0.045 12. BD ( 1) C 6 - C 7 /168. RY*( 2) C 8 1.30 2.03 0.046 12. BD ( 1) C 6 - C 7 /260. BD*( 1) C 5 - C 6 2.75 1.27 0.053 12. BD ( 1) C 6 - C 7 /261. BD*( 1) C 5 - H 14 2.55 1.14 0.048 12. BD ( 1) C 6 - C 7 /264. BD*( 1) C 6 - H 13 0.99 1.14 0.030 12. BD ( 1) C 6 - C 7 /265. BD*( 1) C 7 - C 8 2.70 1.27 0.052 12. BD ( 1) C 6 - C 7 /266. BD*( 1) C 7 - H 12 0.98 1.14 0.030 12. BD ( 1) C 6 - C 7 /269. BD*( 1) C 8 - H 11 2.49 1.14 0.048 13. BD ( 2) C 6 - C 7 /103. RY*( 3) C 5 0.95 0.77 0.026 13. BD ( 2) C 6 - C 7 /169. RY*( 3) C 8 1.23 0.70 0.029 13. BD ( 2) C 6 - C 7 /253. BD*( 2) C 1 - C 5 19.35 0.29 0.067 13. BD ( 2) C 6 - C 7 /268. BD*( 2) C 8 - C 9 19.92 0.28 0.067 14. BD ( 1) C 6 - H 13 /101. RY*( 1) C 5 1.59 1.85 0.049 14. BD ( 1) C 6 - H 13 /145. RY*( 1) C 7 1.49 1.80 0.046 14. BD ( 1) C 6 - H 13 /252. BD*( 1) C 1 - C 5 3.85 1.09 0.058 14. BD ( 1) C 6 - H 13 /260. BD*( 1) C 5 - C 6 0.57 1.08 0.022 14. BD ( 1) C 6 - H 13 /262. BD*( 1) C 6 - C 7 0.60 1.09 0.023 14. BD ( 1) C 6 - H 13 /265. BD*( 1) C 7 - C 8 3.82 1.08 0.057 15. BD ( 1) C 7 - C 8 /123. RY*( 1) C 6 1.26 1.95 0.044 15. BD ( 1) C 7 - C 8 /124. RY*( 2) C 6 1.36 2.01 0.047 15. BD ( 1) C 7 - C 8 /189. RY*( 1) C 9 0.89 2.00 0.038 15. BD ( 1) C 7 - C 8 /190. RY*( 2) C 9 1.75 1.71 0.049 15. BD ( 1) C 7 - C 8 /262. BD*( 1) C 6 - C 7 2.71 1.27 0.052 15. BD ( 1) C 7 - C 8 /264. BD*( 1) C 6 - H 13 2.54 1.13 0.048 15. BD ( 1) C 7 - C 8 /266. BD*( 1) C 7 - H 12 0.95 1.14 0.029 15. BD ( 1) C 7 - C 8 /267. BD*( 1) C 8 - C 9 2.76 1.27 0.053 15. BD ( 1) C 7 - C 8 /269. BD*( 1) C 8 - H 11 0.95 1.13 0.029 15. BD ( 1) C 7 - C 8 /270. BD*( 1) C 9 - H 10 2.56 1.14 0.048 16. BD ( 1) C 7 - H 12 /123. RY*( 1) C 6 1.52 1.77 0.046 16. BD ( 1) C 7 - H 12 /167. RY*( 1) C 8 1.50 1.77 0.046 16. BD ( 1) C 7 - H 12 /260. BD*( 1) C 5 - C 6 3.88 1.08 0.058 16. BD ( 1) C 7 - H 12 /262. BD*( 1) C 6 - C 7 0.62 1.09 0.023 16. BD ( 1) C 7 - H 12 /265. BD*( 1) C 7 - C 8 0.58 1.08 0.022 16. BD ( 1) C 7 - H 12 /267. BD*( 1) C 8 - C 9 3.83 1.09 0.058 17. BD ( 1) C 8 - C 9 / 30. RY*( 1) C 1 1.65 2.01 0.052 17. BD ( 1) C 8 - C 9 / 32. RY*( 3) C 1 0.98 1.76 0.037 17. BD ( 1) C 8 - C 9 /145. RY*( 1) C 7 1.22 1.98 0.044 17. BD ( 1) C 8 - C 9 /146. RY*( 2) C 7 1.33 2.03 0.047 17. BD ( 1) C 8 - C 9 /251. BD*( 1) C 1 - C 2 3.45 1.12 0.055 17. BD ( 1) C 8 - C 9 /254. BD*( 1) C 1 - C 9 3.38 1.27 0.059 17. BD ( 1) C 8 - C 9 /265. BD*( 1) C 7 - C 8 2.69 1.27 0.052 17. BD ( 1) C 8 - C 9 /266. BD*( 1) C 7 - H 12 2.44 1.14 0.047 17. BD ( 1) C 8 - C 9 /269. BD*( 1) C 8 - H 11 0.98 1.14 0.030 17. BD ( 1) C 8 - C 9 /270. BD*( 1) C 9 - H 10 1.02 1.14 0.030 18. BD ( 2) C 8 - C 9 /147. RY*( 3) C 7 1.11 0.72 0.027 18. BD ( 2) C 8 - C 9 /253. BD*( 2) C 1 - C 5 20.74 0.29 0.069 18. BD ( 2) C 8 - C 9 /263. BD*( 2) C 6 - C 7 20.18 0.28 0.067 19. BD ( 1) C 8 - H 11 /145. RY*( 1) C 7 1.46 1.80 0.046 19. BD ( 1) C 8 - H 11 /189. RY*( 1) C 9 1.59 1.82 0.048 19. BD ( 1) C 8 - H 11 /193. RY*( 5) C 9 0.58 2.17 0.032 19. BD ( 1) C 8 - H 11 /254. BD*( 1) C 1 - C 9 3.88 1.08 0.058 19. BD ( 1) C 8 - H 11 /262. BD*( 1) C 6 - C 7 3.77 1.09 0.057 19. BD ( 1) C 8 - H 11 /265. BD*( 1) C 7 - C 8 0.56 1.08 0.022 19. BD ( 1) C 8 - H 11 /267. BD*( 1) C 8 - C 9 0.60 1.09 0.023 20. BD ( 1) C 9 - H 10 / 30. RY*( 1) C 1 1.66 1.83 0.049 20. BD ( 1) C 9 - H 10 /167. RY*( 1) C 8 1.35 1.77 0.044 20. BD ( 1) C 9 - H 10 /252. BD*( 1) C 1 - C 5 4.63 1.09 0.063 20. BD ( 1) C 9 - H 10 /254. BD*( 1) C 1 - C 9 0.84 1.08 0.027 20. BD ( 1) C 9 - H 10 /265. BD*( 1) C 7 - C 8 3.85 1.08 0.058 20. BD ( 1) C 9 - H 10 /267. BD*( 1) C 8 - C 9 0.64 1.09 0.024 20. BD ( 1) C 9 - H 10 /269. BD*( 1) C 8 - H 11 0.51 0.95 0.020 21. CR ( 1) C 1 /102. RY*( 2) C 5 1.57 11.09 0.118 21. CR ( 1) C 1 /190. RY*( 2) C 9 1.53 11.05 0.116 21. CR ( 1) C 1 /260. BD*( 1) C 5 - C 6 0.73 10.60 0.079 21. CR ( 1) C 1 /267. BD*( 1) C 8 - C 9 0.70 10.61 0.077 22. CR ( 1) C 2 / 30. RY*( 1) C 1 1.14 11.38 0.102 22. CR ( 1) C 2 /252. BD*( 1) C 1 - C 5 0.61 10.64 0.072 22. CR ( 1) C 2 /254. BD*( 1) C 1 - C 9 0.61 10.63 0.073 23. CR ( 1) N 3 / 56. RY*( 5) C 2 0.58 15.55 0.085 24. CR ( 1) C 5 / 30. RY*( 1) C 1 0.75 11.34 0.082 24. CR ( 1) C 5 / 32. RY*( 3) C 1 1.05 11.08 0.096 24. CR ( 1) C 5 /124. RY*( 2) C 6 1.58 11.33 0.120 24. CR ( 1) C 5 /251. BD*( 1) C 1 - C 2 0.78 10.44 0.081 24. CR ( 1) C 5 /254. BD*( 1) C 1 - C 9 0.84 10.60 0.085 24. CR ( 1) C 5 /262. BD*( 1) C 6 - C 7 0.72 10.60 0.078 25. CR ( 1) C 6 /102. RY*( 2) C 5 1.18 11.09 0.102 25. CR ( 1) C 6 /146. RY*( 2) C 7 1.52 11.36 0.117 25. CR ( 1) C 6 /252. BD*( 1) C 1 - C 5 0.75 10.60 0.080 25. CR ( 1) C 6 /265. BD*( 1) C 7 - C 8 0.70 10.60 0.077 26. CR ( 1) C 7 /124. RY*( 2) C 6 1.42 11.34 0.113 26. CR ( 1) C 7 /168. RY*( 2) C 8 1.40 11.36 0.112 26. CR ( 1) C 7 /260. BD*( 1) C 5 - C 6 0.73 10.60 0.079 26. CR ( 1) C 7 /267. BD*( 1) C 8 - C 9 0.73 10.60 0.079 27. CR ( 1) C 8 /146. RY*( 2) C 7 1.49 11.36 0.116 27. CR ( 1) C 8 /190. RY*( 2) C 9 0.81 11.05 0.085 27. CR ( 1) C 8 /254. BD*( 1) C 1 - C 9 0.76 10.60 0.080 27. CR ( 1) C 8 /262. BD*( 1) C 6 - C 7 0.69 10.60 0.077 28. CR ( 1) C 9 / 31. RY*( 2) C 1 1.29 11.01 0.106 28. CR ( 1) C 9 / 32. RY*( 3) C 1 1.04 11.08 0.096 28. CR ( 1) C 9 /168. RY*( 2) C 8 1.59 11.35 0.120 28. CR ( 1) C 9 /251. BD*( 1) C 1 - C 2 0.75 10.44 0.080 28. CR ( 1) C 9 /252. BD*( 1) C 1 - C 5 0.82 10.60 0.084 28. CR ( 1) C 9 /265. BD*( 1) C 7 - C 8 0.74 10.59 0.079 29. LP ( 1) N 3 / 53. RY*( 2) C 2 0.60 1.54 0.027 29. LP ( 1) N 3 / 97. RY*( 2) H 4 0.69 2.37 0.037 29. LP ( 1) N 3 /247. RY*( 2) H 17 0.62 2.28 0.034 29. LP ( 1) N 3 /251. BD*( 1) C 1 - C 2 0.85 0.75 0.023 29. LP ( 1) N 3 /256. BD*( 1) C 2 - H 15 6.54 0.72 0.061 29. LP ( 1) N 3 /257. BD*( 1) C 2 - H 16 1.17 0.72 0.026 253. BD*( 2) C 1 - C 5 /103. RY*( 3) C 5 2.01 0.49 0.068 253. BD*( 2) C 1 - C 5 /116. RY*( 16) C 5 0.50 0.59 0.037 253. BD*( 2) C 1 - C 5 /255. BD*( 1) C 2 - N 3 1.90 0.30 0.051 253. BD*( 2) C 1 - C 5 /257. BD*( 1) C 2 - H 16 0.78 0.35 0.035 263. BD*( 2) C 6 - C 7 /125. RY*( 3) C 6 2.35 0.41 0.068 263. BD*( 2) C 6 - C 7 /147. RY*( 3) C 7 2.26 0.44 0.069 263. BD*( 2) C 6 - C 7 /165. RY*( 21) C 7 0.55 0.41 0.033 268. BD*( 2) C 8 - C 9 /169. RY*( 3) C 8 2.14 0.42 0.067 268. BD*( 2) C 8 - C 9 /191. RY*( 3) C 9 1.00 0.60 0.055 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H9N) 1. BD ( 1) C 1 - C 2 1.97766 -0.62373 260(v),267(v),254(g),252(g) 101(v),189(v),259(v),74(v) 257(g) 2. BD ( 1) C 1 - C 5 1.97418 -0.69578 254(g),260(g),270(v),264(v) 251(g),123(v),189(v),124(v) 261(g),52(v) 3. BD ( 2) C 1 - C 5 1.65929 -0.25106 263(v),268(v),255(v),257(v) 125(v),191(v) 4. BD ( 1) C 1 - C 9 1.97325 -0.69166 252(g),267(g),261(v),269(v) 251(g),167(v),52(v),168(v) 101(v),270(g),256(v),102(v) 5. BD ( 1) C 2 - N 3 1.98834 -0.70880 253(v),252(v),31(v),251(g) 6. BD ( 1) C 2 - H 15 1.98628 -0.49673 254(v),74(v),33(v) 7. BD ( 1) C 2 - H 16 1.97457 -0.49424 258(v),253(v),252(v),32(v) 8. BD ( 1) N 3 - H 4 1.99005 -0.61114 257(v),52(v) 9. BD ( 1) N 3 - H 17 1.98858 -0.60978 251(v),55(v),257(v) 10. BD ( 1) C 5 - C 6 1.97833 -0.69607 251(v),252(g),262(g),266(v) 146(v),145(v),31(v),30(v) 261(g),264(g),32(v) 11. BD ( 1) C 5 - H 14 1.97854 -0.51255 254(v),262(v),30(v),123(v) 252(g),260(g) 12. BD ( 1) C 6 - C 7 1.97909 -0.69887 260(g),265(g),261(v),269(v) 102(v),168(v),167(v),264(g) 266(g),101(v) 13. BD ( 2) C 6 - C 7 1.67419 -0.25389 268(v),253(v),169(v),103(v) 14. BD ( 1) C 6 - H 13 1.97936 -0.51403 252(v),265(v),101(v),145(v) 262(g),260(g) 15. BD ( 1) C 7 - C 8 1.97902 -0.69637 267(g),262(g),270(v),264(v) 190(v),124(v),123(v),269(g) 266(g),189(v) 16. BD ( 1) C 7 - H 12 1.97941 -0.51463 260(v),267(v),123(v),167(v) 262(g),265(g) 17. BD ( 1) C 8 - C 9 1.97842 -0.69812 251(v),254(g),265(g),266(v) 30(v),146(v),145(v),270(g) 32(v),269(g) 18. BD ( 2) C 8 - C 9 1.67245 -0.25304 253(v),263(v),147(v) 19. BD ( 1) C 8 - H 11 1.97941 -0.51371 254(v),262(v),189(v),145(v) 267(g),193(v),265(g) 20. BD ( 1) C 9 - H 10 1.97818 -0.51082 252(v),265(v),30(v),167(v) 254(g),267(g),269(v) 21. CR ( 1) C 1 1.99901 -10.03597 102(v),190(v),260(v),267(v) 22. CR ( 1) C 2 1.99922 -10.06303 30(v),254(v),252(v) 23. CR ( 1) N 3 1.99953 -14.13082 56(v) 24. CR ( 1) C 5 1.99904 -10.02601 124(v),32(v),254(v),251(v) 30(v),262(v) 25. CR ( 1) C 6 1.99915 -10.02985 146(v),102(v),252(v),265(v) 26. CR ( 1) C 7 1.99915 -10.02949 124(v),168(v),260(v),267(v) 27. CR ( 1) C 8 1.99915 -10.03002 146(v),190(v),254(v),262(v) 28. CR ( 1) C 9 1.99904 -10.02507 168(v),31(v),32(v),252(v) 251(v),265(v) 29. LP ( 1) N 3 1.96292 -0.33004 256(v),257(v),251(v),97(v) 247(v),53(v) 30. RY*( 1) C 1 0.00714 1.31499 31. RY*( 2) C 1 0.00363 0.98208 32. RY*( 3) C 1 0.00268 1.05796 33. RY*( 4) C 1 0.00136 1.80788 34. RY*( 5) C 1 0.00107 2.05114 35. RY*( 6) C 1 0.00069 2.01033 36. RY*( 7) C 1 0.00045 2.74600 37. RY*( 8) C 1 0.00034 1.67399 38. RY*( 9) C 1 0.00014 2.74126 39. RY*( 10) C 1 0.00012 2.79260 40. RY*( 11) C 1 0.00008 2.65643 41. RY*( 12) C 1 0.00004 1.03710 42. RY*( 13) C 1 0.00005 2.73182 43. RY*( 14) C 1 0.00005 3.40966 44. RY*( 15) C 1 0.00004 2.33187 45. RY*( 16) C 1 0.00001 1.94793 46. RY*( 17) C 1 0.00001 2.25219 47. RY*( 18) C 1 0.00000 2.78625 48. RY*( 19) C 1 0.00000 18.77077 49. RY*( 20) C 1 0.00000 2.82882 50. RY*( 21) C 1 0.00001 0.99665 51. RY*( 22) C 1 0.00000 3.39838 52. RY*( 1) C 2 0.00555 0.85696 53. RY*( 2) C 2 0.00183 1.20940 54. RY*( 3) C 2 0.00116 1.39373 55. RY*( 4) C 2 0.00075 1.73885 56. RY*( 5) C 2 0.00042 1.41999 57. RY*( 6) C 2 0.00032 2.47842 58. RY*( 7) C 2 0.00026 0.96463 59. RY*( 8) C 2 0.00026 0.98804 60. RY*( 9) C 2 0.00014 1.06223 61. RY*( 10) C 2 0.00006 2.56452 62. RY*( 11) C 2 0.00003 2.66900 63. RY*( 12) C 2 0.00001 2.05445 64. RY*( 13) C 2 0.00001 1.66996 65. RY*( 14) C 2 0.00001 2.81412 66. RY*( 15) C 2 0.00000 1.68988 67. RY*( 16) C 2 0.00001 2.24414 68. RY*( 17) C 2 0.00000 1.52788 69. RY*( 18) C 2 0.00000 22.20981 70. RY*( 19) C 2 0.00000 3.29331 71. RY*( 20) C 2 0.00001 3.58013 72. RY*( 21) C 2 0.00000 0.74439 73. RY*( 22) C 2 0.00000 2.63917 74. RY*( 1) N 3 0.00246 0.68694 75. RY*( 2) N 3 0.00094 0.97534 76. RY*( 3) N 3 0.00040 1.25515 77. RY*( 4) N 3 0.00017 1.49191 78. RY*( 5) N 3 0.00010 1.20165 79. RY*( 6) N 3 0.00007 0.96565 80. RY*( 7) N 3 0.00004 1.15515 81. RY*( 8) N 3 0.00001 1.49425 82. RY*( 9) N 3 0.00000 3.93847 83. RY*( 10) N 3 0.00001 1.10990 84. RY*( 11) N 3 0.00000 0.57607 85. RY*( 12) N 3 0.00000 3.44970 86. RY*( 13) N 3 0.00000 35.06875 87. RY*( 14) N 3 0.00000 4.80273 88. RY*( 15) N 3 0.00001 1.28997 89. RY*( 16) N 3 0.00000 4.92931 90. RY*( 17) N 3 0.00000 1.45091 91. RY*( 18) N 3 0.00000 4.85763 92. RY*( 19) N 3 0.00001 1.17054 93. RY*( 20) N 3 0.00000 4.83878 94. RY*( 21) N 3 0.00000 4.21744 95. RY*( 22) N 3 0.00000 4.70509 96. RY*( 1) H 4 0.00105 0.94241 97. RY*( 2) H 4 0.00049 2.03623 98. RY*( 3) H 4 0.00019 2.06813 99. RY*( 4) H 4 0.00010 2.21398 100. RY*( 5) H 4 0.00003 2.59276 101. RY*( 1) C 5 0.00652 1.33621 102. RY*( 2) C 5 0.00239 1.05567 103. RY*( 3) C 5 0.00128 0.52072 104. RY*( 4) C 5 0.00101 1.66237 105. RY*( 5) C 5 0.00051 1.41597 106. RY*( 6) C 5 0.00041 2.56508 107. RY*( 7) C 5 0.00036 1.84029 108. RY*( 8) C 5 0.00018 1.82375 109. RY*( 9) C 5 0.00013 1.25193 110. RY*( 10) C 5 0.00006 2.04249 111. RY*( 11) C 5 0.00006 1.86518 112. RY*( 12) C 5 0.00004 2.22492 113. RY*( 13) C 5 0.00004 3.66055 114. RY*( 14) C 5 0.00001 2.63783 115. RY*( 15) C 5 0.00000 3.08722 116. RY*( 16) C 5 0.00000 0.62372 117. RY*( 17) C 5 0.00000 2.82278 118. RY*( 18) C 5 0.00000 3.21963 119. RY*( 19) C 5 0.00000 19.19043 120. RY*( 20) C 5 0.00000 2.52254 121. RY*( 21) C 5 0.00001 1.69986 122. RY*( 22) C 5 0.00000 3.42553 123. RY*( 1) C 6 0.00673 1.25769 124. RY*( 2) C 6 0.00225 1.30891 125. RY*( 3) C 6 0.00095 0.43597 126. RY*( 4) C 6 0.00078 1.67273 127. RY*( 5) C 6 0.00056 1.73028 128. RY*( 6) C 6 0.00037 3.08060 129. RY*( 7) C 6 0.00020 2.14556 130. RY*( 8) C 6 0.00011 1.88992 131. RY*( 9) C 6 0.00009 1.53938 132. RY*( 10) C 6 0.00005 2.19162 133. RY*( 11) C 6 0.00004 2.73737 134. RY*( 12) C 6 0.00002 1.39423 135. RY*( 13) C 6 0.00002 3.16261 136. RY*( 14) C 6 0.00000 2.78295 137. RY*( 15) C 6 0.00000 20.13621 138. RY*( 16) C 6 0.00001 1.82321 139. RY*( 17) C 6 0.00000 1.89466 140. RY*( 18) C 6 0.00000 2.65365 141. RY*( 19) C 6 0.00000 0.54433 142. RY*( 20) C 6 0.00000 2.76302 143. RY*( 21) C 6 0.00000 1.54029 144. RY*( 22) C 6 0.00000 3.26201 145. RY*( 1) C 7 0.00638 1.28234 146. RY*( 2) C 7 0.00220 1.33396 147. RY*( 3) C 7 0.00101 0.46383 148. RY*( 4) C 7 0.00075 1.68556 149. RY*( 5) C 7 0.00069 1.37392 150. RY*( 6) C 7 0.00036 3.08941 151. RY*( 7) C 7 0.00017 1.95310 152. RY*( 8) C 7 0.00013 1.40578 153. RY*( 9) C 7 0.00006 2.52308 154. RY*( 10) C 7 0.00005 2.94950 155. RY*( 11) C 7 0.00002 2.77234 156. RY*( 12) C 7 0.00000 2.80119 157. RY*( 13) C 7 0.00000 19.60390 158. RY*( 14) C 7 0.00000 2.18576 159. RY*( 15) C 7 0.00000 1.37338 160. RY*( 16) C 7 0.00000 2.92540 161. RY*( 17) C 7 0.00000 2.90090 162. RY*( 18) C 7 0.00000 1.40856 163. RY*( 19) C 7 0.00001 1.16498 164. RY*( 20) C 7 0.00001 2.97127 165. RY*( 21) C 7 0.00000 0.43818 166. RY*( 22) C 7 0.00000 3.36109 167. RY*( 1) C 8 0.00665 1.25920 168. RY*( 2) C 8 0.00224 1.32710 169. RY*( 3) C 8 0.00089 0.44889 170. RY*( 4) C 8 0.00076 1.68124 171. RY*( 5) C 8 0.00058 1.68477 172. RY*( 6) C 8 0.00038 2.90491 173. RY*( 7) C 8 0.00022 2.03422 174. RY*( 8) C 8 0.00012 1.94703 175. RY*( 9) C 8 0.00009 1.31063 176. RY*( 10) C 8 0.00005 2.51893 177. RY*( 11) C 8 0.00005 1.54637 178. RY*( 12) C 8 0.00004 2.84884 179. RY*( 13) C 8 0.00002 2.62809 180. RY*( 14) C 8 0.00000 2.51384 181. RY*( 15) C 8 0.00000 2.64600 182. RY*( 16) C 8 0.00000 19.62793 183. RY*( 17) C 8 0.00000 1.55464 184. RY*( 18) C 8 0.00000 2.81675 185. RY*( 19) C 8 0.00000 1.45039 186. RY*( 20) C 8 0.00000 2.57701 187. RY*( 21) C 8 0.00000 1.28863 188. RY*( 22) C 8 0.00000 3.35933 189. RY*( 1) C 9 0.00665 1.30507 190. RY*( 2) C 9 0.00279 1.01801 191. RY*( 3) C 9 0.00140 0.62780 192. RY*( 4) C 9 0.00104 1.55658 193. RY*( 5) C 9 0.00052 1.66066 194. RY*( 6) C 9 0.00037 2.83355 195. RY*( 7) C 9 0.00027 1.69978 196. RY*( 8) C 9 0.00019 1.60332 197. RY*( 9) C 9 0.00014 1.37168 198. RY*( 10) C 9 0.00009 1.69326 199. RY*( 11) C 9 0.00005 1.63006 200. RY*( 12) C 9 0.00003 3.32595 201. RY*( 13) C 9 0.00004 3.06049 202. RY*( 14) C 9 0.00000 2.95988 203. RY*( 15) C 9 0.00001 3.08746 204. RY*( 16) C 9 0.00000 1.17076 205. RY*( 17) C 9 0.00000 20.04475 206. RY*( 18) C 9 0.00000 2.99815 207. RY*( 19) C 9 0.00000 1.14850 208. RY*( 20) C 9 0.00000 2.71683 209. RY*( 21) C 9 0.00000 1.66324 210. RY*( 22) C 9 0.00000 3.39153 211. RY*( 1) H 10 0.00098 1.35053 212. RY*( 2) H 10 0.00020 1.96146 213. RY*( 3) H 10 0.00015 2.06619 214. RY*( 4) H 10 0.00005 2.55170 215. RY*( 5) H 10 0.00005 2.60894 216. RY*( 1) H 11 0.00058 1.13664 217. RY*( 2) H 11 0.00019 1.91982 218. RY*( 3) H 11 0.00017 2.16249 219. RY*( 4) H 11 0.00004 2.62501 220. RY*( 5) H 11 0.00005 2.58384 221. RY*( 1) H 12 0.00043 1.17614 222. RY*( 2) H 12 0.00019 1.91913 223. RY*( 3) H 12 0.00016 2.14105 224. RY*( 4) H 12 0.00005 2.54904 225. RY*( 5) H 12 0.00003 2.62267 226. RY*( 1) H 13 0.00057 1.12628 227. RY*( 2) H 13 0.00019 1.91964 228. RY*( 3) H 13 0.00017 2.16479 229. RY*( 4) H 13 0.00004 2.62123 230. RY*( 5) H 13 0.00005 2.59033 231. RY*( 1) H 14 0.00092 1.28648 232. RY*( 2) H 14 0.00019 1.95020 233. RY*( 3) H 14 0.00015 2.12899 234. RY*( 4) H 14 0.00005 2.56815 235. RY*( 5) H 14 0.00004 2.58421 236. RY*( 1) H 15 0.00154 0.74621 237. RY*( 2) H 15 0.00013 2.09638 238. RY*( 3) H 15 0.00013 2.30129 239. RY*( 4) H 15 0.00007 2.16592 240. RY*( 5) H 15 0.00004 2.84936 241. RY*( 1) H 16 0.00122 0.73264 242. RY*( 2) H 16 0.00015 2.10143 243. RY*( 3) H 16 0.00009 2.25748 244. RY*( 4) H 16 0.00007 2.19852 245. RY*( 5) H 16 0.00004 2.89408 246. RY*( 1) H 17 0.00079 0.95556 247. RY*( 2) H 17 0.00039 1.95097 248. RY*( 3) H 17 0.00021 2.11425 249. RY*( 4) H 17 0.00008 2.18662 250. RY*( 5) H 17 0.00001 2.58615 251. BD*( 1) C 1 - C 2 0.02501 0.41810 252. BD*( 1) C 1 - C 5 0.02352 0.57480 253. BD*( 2) C 1 - C 5 0.33750 0.03529 268(v),263(v),103(g),255(v) 257(v),116(g) 254. BD*( 1) C 1 - C 9 0.02541 0.57025 255. BD*( 1) C 2 - N 3 0.01413 0.33253 256. BD*( 1) C 2 - H 15 0.02689 0.38637 257. BD*( 1) C 2 - H 16 0.01777 0.38805 258. BD*( 1) N 3 - H 4 0.00798 0.43353 259. BD*( 1) N 3 - H 17 0.00576 0.43624 260. BD*( 1) C 5 - C 6 0.01575 0.56891 261. BD*( 1) C 5 - H 14 0.01498 0.43758 262. BD*( 1) C 6 - C 7 0.01629 0.57358 263. BD*( 2) C 6 - C 7 0.32923 0.02824 268(v),253(v),125(g),147(g) 165(g) 264. BD*( 1) C 6 - H 13 0.01383 0.43815 265. BD*( 1) C 7 - C 8 0.01648 0.56850 266. BD*( 1) C 7 - H 12 0.01395 0.43993 267. BD*( 1) C 8 - C 9 0.01535 0.57534 268. BD*( 2) C 8 - C 9 0.31841 0.03044 263(v),253(v),169(g),191(g) 269. BD*( 1) C 8 - H 11 0.01396 0.43819 270. BD*( 1) C 9 - H 10 0.01466 0.43970 ------------------------------- Total Lewis 56.62482 ( 97.6290%) Valence non-Lewis 1.26686 ( 2.1842%) Rydberg non-Lewis 0.10832 ( 0.1868%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C7H9N1\ESSELMAN\14-Jul-20 25\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,S olvent=Methanol)\\C7H9N benzyl amine (MeOH)\\0,1\C\C,1,1.511542607\N,2 ,1.47622393,1,111.2645864\H,3,1.016721946,2,109.5962402,1,65.8858437,0 \C,1,1.395046546,2,120.807603,3,-110.1503202,0\C,5,1.394144321,1,120.9 006433,2,179.5523923,0\C,6,1.390652564,5,120.0266251,1,0.02666639,0\C, 7,1.394375419,6,119.5965121,5,0.00725475,0\C,1,1.398365468,5,118.53003 43,6,-0.00382679,0\H,9,1.084370669,1,119.376589,5,-179.949258,0\H,8,1. 083878457,9,119.8655049,1,-179.6701412,0\H,7,1.083619977,6,120.231655, 5,179.8418993,0\H,6,1.083785545,7,120.1293165,8,-179.9280968,0\H,5,1.0 84857922,6,119.6774801,7,-179.8185104,0\H,2,1.097108023,1,108.8842199, 5,14.89468647,0\H,2,1.093328211,1,109.4782152,5,131.5624029,0\H,3,1.01 6462665,4,106.1348166,2,-118.1190138,0\\Version=ES64L-G16RevC.01\State =1-A\HF=-327.0164279\RMSD=5.832e-09\Dipole=-0.3189284,0.5062434,0.3761 073\Quadrupole=-5.439926,0.6092573,4.8306688,0.152534,-0.8004693,2.021 32\PG=C01 [X(C7H9N1)]\\@ The archive entry for this job was punched. WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 6 minutes 48.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 26.5 seconds. File lengths (MBytes): RWF= 77 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Mon Jul 14 10:46:11 2025.