Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/165341/Gau-507358.inp" -scrdir="/scratch/webmo-1704971/165341/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 507359. 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 25-Sep-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------------------- C7H5NF3(-1) ortho benzyne + NH2 anion ------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 6 A8 7 D7 0 N 3 B10 4 A9 5 D8 0 H 11 B11 3 A10 4 D9 0 H 11 B12 3 A11 4 D10 0 F 1 B13 2 A12 3 D11 0 F 1 B14 2 A13 3 D12 0 F 1 B15 2 A14 3 D13 0 Variables: B1 1.48581 B2 1.41304 B3 1.41394 B4 1.39513 B5 1.4088 B6 1.38133 B7 1.08244 B8 1.08847 B9 1.09348 B10 1.41698 B11 1.01204 B12 1.01449 B13 1.36317 B14 1.37989 B15 1.36628 A1 121.76771 A2 122.99871 A3 114.351 A4 124.4725 A5 119.32265 A6 120.9086 A7 119.70011 A8 116.49139 A9 116.65497 A10 115.57797 A11 107.44805 A12 113.86886 A13 113.72411 A14 114.35692 D1 -177.97077 D2 -0.43842 D3 -0.64692 D4 0.98397 D5 179.75111 D6 179.74366 D7 -179.63914 D8 -178.39829 D9 -140.57816 D10 -14.32331 D11 -174.3693 D12 -54.6738 D13 64.85741 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 1.485813 3 6 0 1.201353 0.000000 2.229747 4 6 0 1.232121 -0.041990 3.642732 5 6 0 -0.025998 -0.073864 4.244817 6 6 0 -1.246961 -0.053128 3.542289 7 6 0 -1.232413 -0.018295 2.161478 8 1 0 -2.155221 -0.005783 1.595848 9 1 0 -2.198065 -0.063212 4.071511 10 1 0 -0.091515 -0.107419 5.335820 11 7 0 2.453426 -0.001770 1.566319 12 1 0 2.519395 0.600914 0.755981 13 1 0 3.165031 0.205396 2.259066 14 9 0 -1.240572 0.122310 -0.551601 15 9 0 0.730469 1.030678 -0.555176 16 9 0 0.528828 -1.126747 -0.563482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485813 0.000000 3 C 2.532789 1.413041 0.000000 4 C 3.845696 2.484387 1.413944 0.000000 5 C 4.245540 2.760115 2.360584 1.395129 0.000000 6 C 3.755735 2.405582 2.778459 2.481141 1.408804 7 C 2.488205 1.405596 2.434792 2.875517 2.408076 8 H 2.681742 2.158036 3.415911 3.957919 3.399304 9 H 4.627384 3.394307 3.866799 3.456946 2.178997 10 H 5.337686 3.852592 3.366116 2.150079 1.093483 11 N 2.910783 2.454748 1.416979 2.409294 3.650630 12 H 2.698139 2.690930 2.066474 3.225481 4.371078 13 H 3.893968 3.264587 1.974608 2.389952 3.768800 14 F 1.363174 2.388522 3.703222 4.871717 4.951697 15 F 1.379892 2.400317 3.006630 4.361731 4.983191 16 F 1.366283 2.397672 3.086094 4.400403 4.953397 6 7 8 9 10 6 C 0.000000 7 C 1.381326 0.000000 8 H 2.148443 1.082436 0.000000 9 H 1.088474 2.140730 2.476699 0.000000 10 H 2.134188 3.374320 4.272774 2.457232 0.000000 11 N 4.195231 3.733618 4.608744 5.283572 4.549399 12 H 4.730404 4.053998 4.788057 5.804156 5.319164 13 H 4.602083 4.404211 5.365587 5.667442 4.491031 14 F 4.097652 2.716732 2.337633 4.724867 6.002902 15 F 4.676974 3.511903 3.745445 5.583828 6.055969 16 F 4.600374 3.428709 3.622622 5.481807 6.018772 11 12 13 14 15 11 N 0.000000 12 H 1.012041 0.000000 13 H 1.014494 1.683016 0.000000 14 F 4.259883 4.009512 5.226480 0.000000 15 F 2.921519 2.259223 3.811580 2.170287 0.000000 16 F 3.083132 2.947567 4.085455 2.165886 2.166843 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 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 1.399655 -0.254099 0.013276 2 6 0 -0.085625 -0.222130 -0.010442 3 6 0 -0.803946 0.994557 0.008873 4 6 0 -2.216468 1.054634 0.029087 5 6 0 -2.845407 -0.190642 0.018671 6 6 0 -2.168547 -1.425507 -0.022541 7 6 0 -0.787350 -1.439784 -0.034938 8 1 0 -0.241185 -2.373925 -0.062374 9 1 0 -2.717811 -2.364950 -0.045603 10 1 0 -3.937954 -0.233508 0.033094 11 7 0 -0.114370 2.231610 0.053740 12 1 0 0.707020 2.295545 -0.534016 13 1 0 -0.788435 2.963028 -0.145913 14 9 0 1.926905 -1.502712 -0.132381 15 9 0 1.987062 0.490418 -0.989096 16 9 0 1.955486 0.233446 1.162224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9088680 0.9390404 0.7087914 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 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 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.1142710000D+05 0.1800930156D-02 0.1722350000D+04 0.1374190119D-01 0.3957460000D+03 0.6813340591D-01 0.1151390000D+03 0.2333250202D+00 0.3360260000D+02 0.5890860511D+00 0.4919010000D+01 0.2995050260D+00 SP 3 1.00 0.000000000000 0.5544410000D+02 0.1145360155D+00 0.3546088738D-01 0.1263230000D+02 0.9205121249D+00 0.2374509155D+00 0.3717560000D+01 -0.3378040458D-02 0.8204577080D+00 SP 1 1.00 0.000000000000 0.1165450000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3218920000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.1142710000D+05 0.1800930156D-02 0.1722350000D+04 0.1374190119D-01 0.3957460000D+03 0.6813340591D-01 0.1151390000D+03 0.2333250202D+00 0.3360260000D+02 0.5890860511D+00 0.4919010000D+01 0.2995050260D+00 SP 3 1.00 0.000000000000 0.5544410000D+02 0.1145360155D+00 0.3546088738D-01 0.1263230000D+02 0.9205121249D+00 0.2374509155D+00 0.3717560000D+01 -0.3378040458D-02 0.8204577080D+00 SP 1 1.00 0.000000000000 0.1165450000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3218920000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.1142710000D+05 0.1800930156D-02 0.1722350000D+04 0.1374190119D-01 0.3957460000D+03 0.6813340591D-01 0.1151390000D+03 0.2333250202D+00 0.3360260000D+02 0.5890860511D+00 0.4919010000D+01 0.2995050260D+00 SP 3 1.00 0.000000000000 0.5544410000D+02 0.1145360155D+00 0.3546088738D-01 0.1263230000D+02 0.9205121249D+00 0.2374509155D+00 0.3717560000D+01 -0.3378040458D-02 0.8204577080D+00 SP 1 1.00 0.000000000000 0.1165450000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3218920000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D+00 0.1000000000D+01 **** There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 618.3053712918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 2.03D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.226119782 A.U. after 19 cycles NFock= 19 Conv=0.32D-08 -V/T= 2.0034 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -24.58086 -24.57577 -24.57217 -14.15678 -10.28689 Alpha occ. eigenvalues -- -10.04769 -10.03148 -10.02387 -10.01040 -10.00070 Alpha occ. eigenvalues -- -9.95059 -1.17574 -1.09163 -1.08515 -0.75720 Alpha occ. eigenvalues -- -0.68599 -0.62259 -0.55968 -0.54953 -0.47382 Alpha occ. eigenvalues -- -0.46624 -0.45711 -0.42636 -0.39825 -0.35222 Alpha occ. eigenvalues -- -0.34795 -0.33957 -0.33575 -0.29986 -0.29810 Alpha occ. eigenvalues -- -0.29688 -0.28122 -0.26308 -0.26217 -0.22726 Alpha occ. eigenvalues -- -0.22017 -0.18781 -0.15615 -0.09192 -0.05138 Alpha occ. eigenvalues -- -0.01060 Alpha virt. eigenvalues -- 0.11813 0.12885 0.13313 0.14097 0.15239 Alpha virt. eigenvalues -- 0.15478 0.16252 0.16494 0.18120 0.18695 Alpha virt. eigenvalues -- 0.19100 0.19962 0.21659 0.22067 0.23434 Alpha virt. eigenvalues -- 0.23983 0.24549 0.24981 0.25598 0.26077 Alpha virt. eigenvalues -- 0.26794 0.28281 0.28852 0.29125 0.29249 Alpha virt. eigenvalues -- 0.30071 0.30349 0.31491 0.31826 0.33023 Alpha virt. eigenvalues -- 0.33297 0.33876 0.34091 0.34954 0.35109 Alpha virt. eigenvalues -- 0.35353 0.36062 0.36234 0.37099 0.37786 Alpha virt. eigenvalues -- 0.38758 0.39912 0.40251 0.40980 0.41968 Alpha virt. eigenvalues -- 0.42854 0.43583 0.45125 0.46751 0.47136 Alpha virt. eigenvalues -- 0.48812 0.49507 0.49979 0.51178 0.52468 Alpha virt. eigenvalues -- 0.54168 0.54262 0.56226 0.56549 0.58789 Alpha virt. eigenvalues -- 0.61449 0.63140 0.64659 0.65337 0.67168 Alpha virt. eigenvalues -- 0.68359 0.68944 0.69584 0.71070 0.72318 Alpha virt. eigenvalues -- 0.74072 0.74794 0.75738 0.76194 0.77292 Alpha virt. eigenvalues -- 0.77922 0.78591 0.79189 0.80003 0.82775 Alpha virt. eigenvalues -- 0.83457 0.84376 0.85138 0.86065 0.86713 Alpha virt. eigenvalues -- 0.88800 0.90263 0.92280 0.93686 0.94127 Alpha virt. eigenvalues -- 0.95206 0.96308 0.96789 0.97763 0.98583 Alpha virt. eigenvalues -- 1.00147 1.01354 1.02219 1.04067 1.04420 Alpha virt. eigenvalues -- 1.05922 1.08963 1.12030 1.15418 1.17875 Alpha virt. eigenvalues -- 1.19912 1.20997 1.25561 1.28471 1.31727 Alpha virt. eigenvalues -- 1.33423 1.36470 1.37230 1.37768 1.38814 Alpha virt. eigenvalues -- 1.40794 1.42891 1.43924 1.45329 1.46408 Alpha virt. eigenvalues -- 1.47292 1.47958 1.48109 1.49820 1.52450 Alpha virt. eigenvalues -- 1.53053 1.54618 1.55895 1.56717 1.57654 Alpha virt. eigenvalues -- 1.61226 1.61806 1.62581 1.63117 1.64338 Alpha virt. eigenvalues -- 1.65939 1.69571 1.72233 1.73266 1.75529 Alpha virt. eigenvalues -- 1.77438 1.78906 1.82255 1.86101 1.86902 Alpha virt. eigenvalues -- 1.89537 1.92797 1.95996 2.01580 2.03567 Alpha virt. eigenvalues -- 2.04300 2.09237 2.10345 2.11338 2.12939 Alpha virt. eigenvalues -- 2.13995 2.18791 2.20571 2.21757 2.25252 Alpha virt. eigenvalues -- 2.28052 2.29037 2.32790 2.36370 2.39300 Alpha virt. eigenvalues -- 2.39841 2.43664 2.45184 2.48394 2.56441 Alpha virt. eigenvalues -- 2.62728 2.67066 2.73283 2.75473 2.75900 Alpha virt. eigenvalues -- 2.77522 2.79089 2.80554 2.84293 2.84980 Alpha virt. eigenvalues -- 2.87036 2.90789 2.91523 2.95171 2.96667 Alpha virt. eigenvalues -- 3.00397 3.00828 3.03742 3.07790 3.11727 Alpha virt. eigenvalues -- 3.18012 3.24360 3.26216 3.27995 3.31006 Alpha virt. eigenvalues -- 3.31720 3.36111 3.37236 3.39771 3.41125 Alpha virt. eigenvalues -- 3.46087 3.46968 3.47532 3.52331 3.53799 Alpha virt. eigenvalues -- 3.56622 3.57928 3.61109 3.61595 3.63610 Alpha virt. eigenvalues -- 3.65456 3.66118 3.67649 3.70070 3.75234 Alpha virt. eigenvalues -- 3.75743 3.77827 3.79622 3.80466 3.82045 Alpha virt. eigenvalues -- 3.82748 3.84619 3.87320 3.89550 3.94060 Alpha virt. eigenvalues -- 3.96043 3.96842 4.01698 4.07452 4.09275 Alpha virt. eigenvalues -- 4.10596 4.13728 4.18290 4.22271 4.30010 Alpha virt. eigenvalues -- 4.32000 4.36369 4.39143 4.47334 4.66777 Alpha virt. eigenvalues -- 4.74235 4.86268 5.00578 5.06557 5.15925 Alpha virt. eigenvalues -- 5.19611 5.24047 5.31858 5.39313 5.49483 Alpha virt. eigenvalues -- 5.53043 6.45708 6.49948 6.52097 6.54387 Alpha virt. eigenvalues -- 6.55517 6.59918 6.64491 6.80554 6.88253 Alpha virt. eigenvalues -- 9.14332 9.16430 9.17524 9.27063 9.27974 Alpha virt. eigenvalues -- 9.28703 9.30223 9.37374 9.42486 9.58382 Alpha virt. eigenvalues -- 9.70847 9.72420 9.79294 9.89905 9.95566 Alpha virt. eigenvalues -- 23.79764 24.00134 24.15827 24.18560 24.21208 Alpha virt. eigenvalues -- 24.27584 24.32730 35.86960 66.95816 66.98669 Alpha virt. eigenvalues -- 67.03328 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.58086 -24.57577 -24.57217 -14.15678 -10.28689 1 1 C 1S 0.00003 0.00003 0.00003 -0.00001 0.56342 2 2S -0.00009 -0.00010 -0.00011 0.00006 0.46309 3 2PX -0.00004 -0.00004 -0.00004 -0.00006 0.00192 4 2PY 0.00017 -0.00009 -0.00005 -0.00002 -0.00006 5 2PZ 0.00002 0.00014 -0.00015 -0.00000 -0.00002 6 3S -0.00061 -0.00057 -0.00054 -0.00106 0.01987 7 3PX 0.00065 0.00047 0.00051 0.00072 -0.00299 8 3PY -0.00165 0.00087 0.00058 0.00013 0.00006 9 3PZ -0.00017 -0.00128 0.00151 0.00003 0.00013 10 4S 0.01320 0.01372 0.01345 0.01029 -0.01408 11 4PX 0.00081 -0.00068 -0.00066 -0.00451 0.00156 12 4PY -0.00785 0.00329 0.00284 0.00390 0.00254 13 4PZ -0.00079 -0.00335 0.00354 -0.00009 0.00092 14 5S -0.00160 -0.00623 -0.00768 0.01404 0.03366 15 5PX 0.00010 0.00222 0.00244 -0.00236 -0.00592 16 5PY -0.00253 0.00169 0.00116 -0.00057 -0.00022 17 5PZ -0.00001 -0.00027 0.00047 -0.00025 -0.00015 18 6D 0 -0.00003 0.00003 0.00008 0.00002 -0.00023 19 6D+1 -0.00002 -0.00011 0.00012 -0.00000 0.00003 20 6D-1 0.00001 -0.00009 0.00008 0.00002 0.00004 21 6D+2 -0.00011 -0.00005 -0.00002 -0.00012 0.00016 22 6D-2 -0.00016 0.00008 0.00005 0.00002 -0.00001 23 7D 0 -0.00125 0.00061 0.00103 0.00041 0.00073 24 7D+1 -0.00007 -0.00077 0.00084 0.00004 0.00022 25 7D-1 0.00043 -0.00130 0.00080 -0.00018 0.00003 26 7D+2 -0.00107 0.00035 0.00053 0.00038 0.00099 27 7D-2 -0.00086 0.00098 0.00071 -0.00016 0.00038 28 2 C 1S 0.00000 0.00001 0.00001 -0.00001 0.00033 29 2S -0.00001 -0.00002 -0.00002 0.00006 0.00020 30 2PX -0.00001 0.00002 0.00005 0.00000 0.00063 31 2PY -0.00003 0.00002 0.00001 0.00007 0.00002 32 2PZ -0.00000 -0.00000 0.00000 -0.00000 0.00001 33 3S 0.00035 0.00045 0.00049 -0.00069 0.00196 34 3PX 0.00010 0.00002 -0.00014 0.00008 -0.00187 35 3PY 0.00012 0.00007 0.00012 -0.00052 -0.00024 36 3PZ 0.00000 -0.00003 0.00006 0.00000 -0.00004 37 4S -0.00136 -0.00487 -0.00341 0.00262 -0.00528 38 4PX -0.00497 -0.00586 -0.00570 -0.01546 0.00627 39 4PY 0.00873 0.00238 0.00260 -0.00529 -0.00381 40 4PZ 0.00041 0.00133 -0.00128 -0.00045 -0.00018 41 5S 0.02936 -0.01083 -0.00749 0.06860 -0.00814 42 5PX 0.00202 -0.00190 -0.00048 -0.02712 -0.02768 43 5PY 0.04283 -0.04353 -0.03013 0.02069 0.01444 44 5PZ 0.00065 0.00045 -0.00258 0.00156 0.00017 45 6D 0 -0.00002 -0.00002 -0.00002 0.00010 -0.00012 46 6D+1 -0.00000 -0.00001 0.00002 -0.00002 0.00001 47 6D-1 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 48 6D+2 -0.00001 0.00003 0.00003 -0.00010 0.00037 49 6D-2 0.00000 -0.00001 -0.00001 0.00010 -0.00002 50 7D 0 0.00036 0.00021 0.00010 -0.00037 0.00139 51 7D+1 0.00002 0.00013 -0.00021 0.00013 -0.00008 52 7D-1 -0.00012 0.00017 -0.00002 -0.00005 0.00009 53 7D+2 0.00050 -0.00031 -0.00029 0.00255 -0.00824 54 7D-2 -0.00004 0.00001 -0.00012 -0.00095 0.00098 55 3 C 1S 0.00001 0.00000 0.00000 0.00003 -0.00003 56 2S -0.00003 -0.00002 -0.00001 -0.00009 0.00007 57 2PX 0.00001 -0.00003 -0.00003 0.00017 0.00016 58 2PY -0.00003 -0.00003 -0.00004 0.00029 -0.00003 59 2PZ -0.00000 0.00000 -0.00001 0.00001 -0.00000 60 3S 0.00042 0.00020 0.00011 0.00095 -0.00138 61 3PX 0.00008 0.00016 0.00012 0.00005 -0.00107 62 3PY 0.00007 0.00012 0.00020 0.00011 0.00043 63 3PZ 0.00002 -0.00002 0.00004 0.00002 0.00000 64 4S -0.00754 -0.00147 -0.00103 0.00539 0.00715 65 4PX -0.00137 0.00043 -0.00027 0.01146 0.00134 66 4PY 0.00434 0.00264 0.00305 0.01555 -0.00289 67 4PZ 0.00002 -0.00032 0.00035 0.00054 0.00004 68 5S -0.04558 0.03921 0.02425 -0.10309 -0.05238 69 5PX -0.02858 0.02933 0.02280 0.00149 0.00726 70 5PY 0.01691 -0.01657 -0.01306 0.02713 0.01093 71 5PZ 0.00039 -0.00124 0.00147 -0.00137 0.00013 72 6D 0 -0.00001 -0.00001 -0.00001 0.00002 0.00013 73 6D+1 0.00000 -0.00002 0.00005 0.00000 -0.00001 74 6D-1 -0.00001 -0.00003 0.00002 0.00001 -0.00000 75 6D+2 -0.00002 0.00002 0.00000 -0.00017 0.00010 76 6D-2 -0.00003 -0.00002 -0.00004 0.00023 -0.00005 77 7D 0 0.00011 0.00004 0.00001 -0.00044 -0.00085 78 7D+1 0.00001 0.00006 -0.00021 -0.00004 0.00012 79 7D-1 0.00000 0.00020 -0.00008 -0.00018 0.00011 80 7D+2 0.00019 -0.00017 0.00016 0.00241 -0.00356 81 7D-2 0.00012 0.00035 0.00055 -0.00218 0.00338 82 4 C 1S -0.00000 0.00000 0.00000 -0.00002 0.00000 83 2S 0.00000 -0.00002 -0.00001 0.00011 -0.00000 84 2PX -0.00003 -0.00003 -0.00001 0.00005 0.00004 85 2PY 0.00000 -0.00001 -0.00003 0.00019 -0.00014 86 2PZ 0.00000 -0.00001 0.00002 0.00000 -0.00001 87 3S -0.00003 0.00014 0.00008 -0.00131 0.00042 88 3PX 0.00015 0.00020 0.00008 -0.00095 0.00014 89 3PY 0.00002 0.00006 0.00014 -0.00091 0.00065 90 3PZ -0.00000 0.00003 -0.00007 0.00001 0.00002 91 4S 0.00021 0.00092 -0.00030 0.00626 0.00327 92 4PX -0.00001 -0.00059 -0.00099 0.00101 0.00144 93 4PY -0.00045 -0.00056 -0.00041 -0.00408 0.00017 94 4PZ 0.00001 0.00011 -0.00010 -0.00027 -0.00002 95 5S -0.02051 0.01316 0.01189 0.06185 0.03668 96 5PX -0.01014 0.01323 0.01164 -0.00243 -0.00213 97 5PY -0.00557 0.00829 0.00678 -0.01498 -0.00708 98 5PZ 0.00021 0.00022 -0.00090 0.00039 -0.00013 99 6D 0 -0.00000 -0.00001 -0.00001 0.00010 0.00007 100 6D+1 -0.00000 -0.00000 0.00001 0.00001 0.00000 101 6D-1 -0.00000 0.00000 0.00000 -0.00001 -0.00000 102 6D+2 -0.00001 0.00001 0.00001 -0.00006 -0.00002 103 6D-2 0.00001 -0.00000 0.00000 0.00001 0.00006 104 7D 0 0.00002 0.00002 0.00006 -0.00037 -0.00030 105 7D+1 0.00001 0.00004 -0.00012 -0.00003 0.00001 106 7D-1 0.00001 -0.00003 -0.00001 0.00012 -0.00004 107 7D+2 0.00009 0.00003 -0.00001 -0.00051 0.00073 108 7D-2 -0.00014 0.00007 0.00011 -0.00079 0.00103 109 5 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 110 2S -0.00000 -0.00001 -0.00000 0.00006 -0.00001 111 2PX 0.00001 -0.00001 -0.00001 0.00011 -0.00003 112 2PY 0.00001 0.00000 0.00000 0.00007 -0.00004 113 2PZ -0.00000 -0.00000 0.00000 -0.00001 0.00000 114 3S 0.00003 0.00006 0.00003 -0.00059 0.00018 115 3PX -0.00002 0.00007 0.00008 -0.00073 0.00026 116 3PY -0.00003 -0.00003 -0.00002 -0.00051 0.00031 117 3PZ 0.00000 0.00000 -0.00002 0.00003 -0.00000 118 4S 0.00090 0.00033 0.00050 0.00042 -0.00456 119 4PX 0.00035 0.00010 0.00036 0.00240 -0.00171 120 4PY -0.00046 -0.00106 -0.00091 -0.00134 0.00089 121 4PZ -0.00004 -0.00007 -0.00002 0.00002 0.00005 122 5S -0.00341 0.00347 0.00213 -0.03365 -0.00492 123 5PX 0.00075 -0.00019 -0.00063 -0.00409 -0.00123 124 5PY -0.00566 0.01224 0.01035 -0.01233 -0.01103 125 5PZ -0.00017 -0.00001 0.00075 -0.00039 -0.00021 126 6D 0 0.00000 -0.00000 -0.00001 0.00006 -0.00005 127 6D+1 0.00000 0.00000 -0.00000 0.00000 -0.00000 128 6D-1 -0.00000 0.00000 0.00000 -0.00000 0.00000 129 6D+2 -0.00001 -0.00000 0.00000 -0.00004 -0.00001 130 6D-2 0.00001 0.00001 0.00001 -0.00008 0.00001 131 7D 0 -0.00006 0.00002 0.00002 -0.00039 0.00048 132 7D+1 -0.00001 -0.00002 0.00003 -0.00001 0.00000 133 7D-1 0.00002 -0.00001 -0.00001 0.00004 -0.00004 134 7D+2 -0.00012 -0.00004 -0.00008 0.00058 0.00079 135 7D-2 0.00006 0.00000 0.00002 -0.00026 0.00023 136 6 C 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 137 2S 0.00000 0.00001 0.00001 0.00001 0.00003 138 2PX 0.00002 0.00001 0.00001 -0.00002 0.00010 139 2PY -0.00002 -0.00002 -0.00001 0.00001 0.00011 140 2PZ 0.00000 -0.00001 0.00001 -0.00000 -0.00000 141 3S -0.00001 -0.00005 -0.00004 0.00000 -0.00008 142 3PX -0.00019 -0.00015 -0.00017 0.00002 -0.00070 143 3PY 0.00009 0.00008 0.00006 0.00001 -0.00064 144 3PZ -0.00001 0.00003 -0.00005 0.00001 0.00001 145 4S -0.00081 0.00066 -0.00034 -0.00184 0.00010 146 4PX 0.00004 0.00102 0.00044 0.00018 -0.00155 147 4PY -0.00068 -0.00105 -0.00097 -0.00120 0.00091 148 4PZ 0.00000 -0.00003 -0.00003 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0.00000 0.00000 -0.00000 326 327 326 7D+2 0.00022 327 7D-2 0.00000 0.00029 Gross orbital populations: 1 1 1 C 1S 1.10405 2 2S 0.88481 3 2PX 0.23846 4 2PY 0.15800 5 2PZ 0.16121 6 3S 0.81292 7 3PX 0.53537 8 3PY 0.35883 9 3PZ 0.36613 10 4S -0.12317 11 4PX 0.09052 12 4PY -0.04122 13 4PZ 0.05286 14 5S -0.01681 15 5PX -0.05845 16 5PY 0.00452 17 5PZ 0.04273 18 6D 0 0.01159 19 6D+1 0.01056 20 6D-1 0.01227 21 6D+2 0.01083 22 6D-2 0.00924 23 7D 0 0.05449 24 7D+1 0.07151 25 7D-1 0.04770 26 7D+2 0.06583 27 7D-2 0.05846 28 2 C 1S 1.10316 29 2S 0.88517 30 2PX 0.20819 31 2PY 0.24306 32 2PZ 0.20879 33 3S 0.76168 34 3PX 0.48212 35 3PY 0.54172 36 3PZ 0.49919 37 4S 0.38143 38 4PX 0.17710 39 4PY 0.16125 40 4PZ 0.35498 41 5S -0.62193 42 5PX -0.10746 43 5PY 0.23206 44 5PZ -0.01674 45 6D 0 0.00177 46 6D+1 0.00070 47 6D-1 0.00198 48 6D+2 0.00676 49 6D-2 0.00514 50 7D 0 0.00718 51 7D+1 0.00800 52 7D-1 0.03284 53 7D+2 0.03738 54 7D-2 0.00467 55 3 C 1S 1.10346 56 2S 0.88503 57 2PX 0.24897 58 2PY 0.21112 59 2PZ 0.16837 60 3S 0.78539 61 3PX 0.54864 62 3PY 0.48760 63 3PZ 0.41295 64 4S 0.29577 65 4PX 0.02696 66 4PY 0.01648 67 4PZ 0.29534 68 5S 0.85605 69 5PX 0.13438 70 5PY 0.18928 71 5PZ 0.02491 72 6D 0 0.00192 73 6D+1 0.00183 74 6D-1 0.00328 75 6D+2 0.00584 76 6D-2 0.00971 77 7D 0 0.00627 78 7D+1 0.02870 79 7D-1 0.03484 80 7D+2 0.04356 81 7D-2 0.06776 82 4 C 1S 1.10369 83 2S 0.88481 84 2PX 0.22298 85 2PY 0.25496 86 2PZ 0.13005 87 3S 0.78804 88 3PX 0.49010 89 3PY 0.54919 90 3PZ 0.32373 91 4S 0.69219 92 4PX 0.18189 93 4PY 0.36378 94 4PZ 0.27320 95 5S -1.04406 96 5PX 0.04739 97 5PY 0.16956 98 5PZ 0.01064 99 6D 0 0.00211 100 6D+1 0.00107 101 6D-1 0.00152 102 6D+2 0.00629 103 6D-2 0.00299 104 7D 0 0.00452 105 7D+1 0.01440 106 7D-1 0.01372 107 7D+2 0.01921 108 7D-2 0.01169 109 5 C 1S 1.10335 110 2S 0.88528 111 2PX 0.22924 112 2PY 0.24457 113 2PZ 0.16745 114 3S 0.78272 115 3PX 0.49614 116 3PY 0.53393 117 3PZ 0.40979 118 4S 0.35513 119 4PX 0.19479 120 4PY 0.17125 121 4PZ 0.35997 122 5S 0.22969 123 5PX 0.05439 124 5PY 0.12884 125 5PZ 0.04780 126 6D 0 0.00157 127 6D+1 0.00054 128 6D-1 0.00177 129 6D+2 0.00695 130 6D-2 0.00546 131 7D 0 0.00305 132 7D+1 0.00345 133 7D-1 0.02428 134 7D+2 0.04235 135 7D-2 0.01456 136 6 C 1S 1.10325 137 2S 0.88523 138 2PX 0.24051 139 2PY 0.23157 140 2PZ 0.18133 141 3S 0.77444 142 3PX 0.51910 143 3PY 0.50510 144 3PZ 0.43892 145 4S 0.37604 146 4PX 0.16867 147 4PY 0.21010 148 4PZ 0.37634 149 5S -0.01928 150 5PX -0.04933 151 5PY 0.06935 152 5PZ 0.05054 153 6D 0 0.00166 154 6D+1 0.00178 155 6D-1 0.00095 156 6D+2 0.00587 157 6D-2 0.00519 158 7D 0 0.00366 159 7D+1 0.02012 160 7D-1 0.01086 161 7D+2 0.01608 162 7D-2 0.01846 163 7 C 1S 1.10325 164 2S 0.88510 165 2PX 0.24513 166 2PY 0.23019 167 2PZ 0.17890 168 3S 0.77679 169 3PX 0.52990 170 3PY 0.50466 171 3PZ 0.43109 172 4S 0.38374 173 4PX 0.16278 174 4PY 0.21339 175 4PZ 0.37520 176 5S 0.28941 177 5PX -0.00247 178 5PY 0.05013 179 5PZ 0.05328 180 6D 0 0.00170 181 6D+1 0.00211 182 6D-1 0.00114 183 6D+2 0.00499 184 6D-2 0.00563 185 7D 0 0.00397 186 7D+1 0.02711 187 7D-1 0.01388 188 7D+2 0.01511 189 7D-2 0.02789 190 8 H 1S 0.28227 191 2S 0.52907 192 3S 0.10325 193 4PX 0.00778 194 4PY 0.01367 195 4PZ 0.00686 196 9 H 1S 0.28162 197 2S 0.54046 198 3S 0.11753 199 4PX 0.00681 200 4PY 0.01349 201 4PZ 0.00716 202 10 H 1S 0.28354 203 2S 0.54047 204 3S 0.11308 205 4PX 0.01631 206 4PY 0.00344 207 4PZ 0.00615 208 11 N 1S 1.09456 209 2S 0.89623 210 2PX 0.25648 211 2PY 0.24213 212 2PZ 0.30767 213 3S 0.86141 214 3PX 0.56604 215 3PY 0.55371 216 3PZ 0.65785 217 4S 0.67902 218 4PX 0.34768 219 4PY 0.37094 220 4PZ 0.57160 221 5S -0.15378 222 5PX -0.02282 223 5PY 0.01425 224 5PZ 0.10111 225 6D 0 0.00061 226 6D+1 0.00148 227 6D-1 0.00051 228 6D+2 0.00100 229 6D-2 0.00193 230 7D 0 0.00315 231 7D+1 0.00667 232 7D-1 0.00915 233 7D+2 0.00651 234 7D-2 0.00889 235 12 H 1S 0.27825 236 2S 0.43455 237 3S 0.05669 238 4PX 0.02054 239 4PY 0.00728 240 4PZ 0.01771 241 13 H 1S 0.27470 242 2S 0.41542 243 3S 0.05899 244 4PX 0.01606 245 4PY 0.01540 246 4PZ 0.01328 247 14 F 1S 1.07731 248 2S 0.91708 249 2PX 0.41293 250 2PY 0.34427 251 2PZ 0.42600 252 3S 1.08009 253 3PX 0.80797 254 3PY 0.70778 255 3PZ 0.82902 256 4S 0.94040 257 4PX 0.60454 258 4PY 0.50545 259 4PZ 0.61990 260 5S 0.01198 261 5PX 0.01642 262 5PY 0.02777 263 5PZ 0.03838 264 6D 0 0.00011 265 6D+1 0.00002 266 6D-1 0.00011 267 6D+2 0.00022 268 6D-2 0.00022 269 7D 0 0.00204 270 7D+1 0.00065 271 7D-1 0.00197 272 7D+2 0.00407 273 7D-2 0.00466 274 15 F 1S 1.07732 275 2S 0.91708 276 2PX 0.41013 277 2PY 0.39780 278 2PZ 0.37453 279 3S 1.08030 280 3PX 0.80279 281 3PY 0.78513 282 3PZ 0.75162 283 4S 0.93874 284 4PX 0.60295 285 4PY 0.59046 286 4PZ 0.55472 287 5S -0.03180 288 5PX 0.01929 289 5PY 0.02583 290 5PZ 0.03579 291 6D 0 0.00012 292 6D+1 0.00014 293 6D-1 0.00020 294 6D+2 0.00006 295 6D-2 0.00009 296 7D 0 0.00224 297 7D+1 0.00319 298 7D-1 0.00399 299 7D+2 0.00119 300 7D-2 0.00200 301 16 F 1S 1.07732 302 2S 0.91708 303 2PX 0.41198 304 2PY 0.41457 305 2PZ 0.35553 306 3S 1.08195 307 3PX 0.80663 308 3PY 0.81098 309 3PZ 0.72428 310 4S 0.93391 311 4PX 0.59814 312 4PY 0.60757 313 4PZ 0.52213 314 5S -0.03507 315 5PX 0.01497 316 5PY 0.02589 317 5PZ 0.02891 318 6D 0 0.00021 319 6D+1 0.00019 320 6D-1 0.00017 321 6D+2 0.00004 322 6D-2 0.00005 323 7D 0 0.00396 324 7D+1 0.00396 325 7D-1 0.00325 326 7D+2 0.00086 327 7D-2 0.00115 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225689 -0.666180 -1.544022 0.231903 -0.084285 0.131152 2 C -0.666180 13.385621 -2.360743 -0.745438 -0.985477 0.004400 3 C -1.544022 -2.360743 16.091982 -1.566941 0.520226 -0.024443 4 C 0.231903 -0.745438 -1.566941 9.644858 -0.072987 -0.086161 5 C -0.084285 -0.985477 0.520226 -0.072987 6.148586 0.159856 6 C 0.131152 0.004400 -0.024443 -0.086161 0.159856 7.169610 7 C 1.154843 -2.778513 -4.246334 -2.183381 0.434952 -1.306964 8 H -0.008557 -0.042752 -0.019754 -0.001568 0.022829 -0.037490 9 H 0.004400 -0.013135 -0.000755 0.032348 -0.033677 0.371123 10 H 0.002587 -0.033871 0.012190 0.103768 0.379980 -0.199470 11 N 0.025475 -0.402868 -0.105039 0.098051 -0.012395 -0.097700 12 H 0.018023 -0.148002 0.107390 0.086620 -0.001002 0.005604 13 H -0.004160 0.060765 -0.005542 -0.010288 0.022059 0.008679 14 F 0.096698 0.135428 0.244218 -0.008706 0.004630 0.046997 15 F 0.160212 0.029212 -0.079610 0.014626 0.001302 -0.000005 16 F 0.179455 0.161735 -0.128424 -0.017058 -0.006283 0.001340 7 8 9 10 11 12 1 C 1.154843 -0.008557 0.004400 0.002587 0.025475 0.018023 2 C -2.778513 -0.042752 -0.013135 -0.033871 -0.402868 -0.148002 3 C -4.246334 -0.019754 -0.000755 0.012190 -0.105039 0.107390 4 C -2.183381 -0.001568 0.032348 0.103768 0.098051 0.086620 5 C 0.434952 0.022829 -0.033677 0.379980 -0.012395 -0.001002 6 C -1.306964 -0.037490 0.371123 -0.199470 -0.097700 0.005604 7 C 15.520961 0.409389 -0.045708 -0.013648 0.051691 -0.055946 8 H 0.409389 0.622227 -0.006561 -0.000517 -0.000735 -0.000034 9 H -0.045708 -0.006561 0.663694 -0.005851 0.001269 -0.000014 10 H -0.013648 -0.000517 -0.005851 0.715577 0.002756 0.000021 11 N 0.051691 -0.000735 0.001269 0.002756 7.208426 0.304877 12 H -0.055946 -0.000034 -0.000014 0.000021 0.304877 0.521041 13 H -0.009740 0.000033 -0.000023 -0.000528 0.301525 -0.031114 14 F -0.391599 0.005948 -0.000097 -0.000017 -0.002733 0.000396 15 F 0.007056 0.000232 0.000040 -0.000005 -0.004448 0.009371 16 F -0.033085 0.000217 0.000023 0.000002 0.015828 -0.002195 13 14 15 16 1 C -0.004160 0.096698 0.160212 0.179455 2 C 0.060765 0.135428 0.029212 0.161735 3 C -0.005542 0.244218 -0.079610 -0.128424 4 C -0.010288 -0.008706 0.014626 -0.017058 5 C 0.022059 0.004630 0.001302 -0.006283 6 C 0.008679 0.046997 -0.000005 0.001340 7 C -0.009740 -0.391599 0.007056 -0.033085 8 H 0.000033 0.005948 0.000232 0.000217 9 H -0.000023 -0.000097 0.000040 0.000023 10 H -0.000528 -0.000017 -0.000005 0.000002 11 N 0.301525 -0.002733 -0.004448 0.015828 12 H -0.031114 0.000396 0.009371 -0.002195 13 H 0.460589 0.000077 0.000578 0.000948 14 F 0.000077 9.253055 0.000706 -0.003644 15 F 0.000578 0.000706 9.214428 -0.007794 16 F 0.000948 -0.003644 -0.007794 9.149564 Mulliken charges: 1 1 C 1.076767 2 C 0.399817 3 C -0.894399 4 C 0.480353 5 C -0.498316 6 C -0.146528 7 C -0.513974 8 H 0.057093 9 H 0.032924 10 H 0.037026 11 N -0.383980 12 H 0.184965 13 H 0.206144 14 F -0.381357 15 F -0.345903 16 F -0.310630 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.076767 2 C 0.399817 3 C -0.894399 4 C 0.480353 5 C -0.461290 6 C -0.113604 7 C -0.456881 11 N 0.007129 14 F -0.381357 15 F -0.345903 16 F -0.310630 Electronic spatial extent (au): = 1592.5247 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3317 Y= -2.8548 Z= -1.0338 Tot= 6.1356 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.2000 YY= -75.4046 ZZ= -71.4096 XY= 9.6403 XZ= -0.4831 YZ= -3.0095 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1952 YY= 4.6001 ZZ= 8.5951 XY= 9.6403 XZ= -0.4831 YZ= -3.0095 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 106.4023 YYY= -16.0553 ZZZ= -0.8206 XYY= 41.5420 XXY= -27.2617 XXZ= -0.3009 XZZ= 25.4584 YZZ= -4.1630 YYZ= -7.8511 XYZ= -1.1634 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1482.7552 YYYY= -690.7068 ZZZZ= -160.1815 XXXY= 90.7538 XXXZ= 0.5484 YYYX= 42.0079 YYYZ= -23.1381 ZZZX= -0.9794 ZZZY= -3.3079 XXYY= -404.0376 XXZZ= -270.1446 YYZZ= -153.7784 XXYZ= -2.0500 YYXZ= -1.7342 ZZXY= 0.8148 N-N= 6.183053712918D+02 E-N=-2.719585739614D+03 KE= 6.220939134038D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.580863 37.179615 2 O -24.575767 37.179522 3 O -24.572168 37.179656 4 O -14.156775 22.049206 5 O -10.286887 15.972024 6 O -10.047687 15.956428 7 O -10.031485 15.951668 8 O -10.023872 15.952194 9 O -10.010397 15.952722 10 O -10.000697 15.954867 11 O -9.950594 15.957225 12 O -1.175737 3.310068 13 O -1.091629 3.890853 14 O -1.085148 3.901212 15 O -0.757202 1.795061 16 O -0.685989 1.661736 17 O -0.622595 2.019492 18 O -0.559682 1.726766 19 O -0.549527 2.387032 20 O -0.473825 1.910487 21 O -0.466243 2.460807 22 O -0.457113 2.791908 23 O -0.426360 1.814773 24 O -0.398252 1.712440 25 O -0.352215 2.012576 26 O -0.347952 1.853418 27 O -0.339568 2.951045 28 O -0.335755 2.444621 29 O -0.299863 3.161663 30 O -0.298104 3.005240 31 O -0.296883 2.135989 32 O -0.281218 3.521688 33 O -0.263080 2.158099 34 O -0.262172 1.758395 35 O -0.227261 1.451738 36 O -0.220168 1.188588 37 O -0.187808 1.529229 38 O -0.156154 1.345481 39 O -0.091925 1.211327 40 O -0.051384 1.361295 41 O -0.010596 1.288803 42 V 0.118132 0.266148 43 V 0.128854 0.744377 44 V 0.133128 1.023726 45 V 0.140972 0.338941 46 V 0.152393 0.493183 47 V 0.154776 0.574632 48 V 0.162517 0.314714 49 V 0.164936 0.576943 50 V 0.181197 0.257112 51 V 0.186948 0.230318 52 V 0.191001 0.261953 53 V 0.199617 0.301355 54 V 0.216595 0.366107 55 V 0.220669 0.444391 56 V 0.234336 1.338164 57 V 0.239825 0.554588 58 V 0.245491 0.608543 59 V 0.249809 0.589947 60 V 0.255983 0.436916 61 V 0.260771 0.580808 62 V 0.267942 1.127351 63 V 0.282814 0.620223 64 V 0.288525 0.644295 65 V 0.291252 0.663089 66 V 0.292491 0.959374 67 V 0.300711 1.047072 68 V 0.303486 1.013501 69 V 0.314907 0.663527 70 V 0.318260 0.710581 71 V 0.330234 0.824293 72 V 0.332965 0.667917 73 V 0.338760 1.140680 74 V 0.340906 1.046928 75 V 0.349535 0.650375 76 V 0.351094 1.535010 77 V 0.353533 0.925531 78 V 0.360624 1.060877 79 V 0.362341 1.001539 80 V 0.370991 0.896677 81 V 0.377856 0.836163 82 V 0.387581 0.675248 83 V 0.399124 0.850630 84 V 0.402508 1.386799 85 V 0.409802 1.284378 86 V 0.419679 0.834220 87 V 0.428543 0.852051 88 V 0.435829 1.738480 89 V 0.451245 0.918718 90 V 0.467508 1.113014 91 V 0.471356 0.998801 92 V 0.488121 0.936874 93 V 0.495071 1.328661 94 V 0.499791 1.143153 95 V 0.511777 1.567777 96 V 0.524679 1.643047 97 V 0.541683 2.180491 98 V 0.542619 1.367265 99 V 0.562264 0.890123 100 V 0.565489 1.082903 101 V 0.587894 1.271772 102 V 0.614494 1.358169 103 V 0.631402 1.417585 104 V 0.646587 1.390500 105 V 0.653374 1.410994 106 V 0.671683 1.519880 107 V 0.683592 1.406838 108 V 0.689439 1.345167 109 V 0.695837 1.506005 110 V 0.710695 1.376987 111 V 0.723176 1.489397 112 V 0.740723 1.637188 113 V 0.747935 1.483699 114 V 0.757380 1.536646 115 V 0.761936 1.514447 116 V 0.772915 1.660977 117 V 0.779219 1.755780 118 V 0.785913 1.821511 119 V 0.791892 1.490864 120 V 0.800035 1.819163 121 V 0.827749 1.733330 122 V 0.834574 1.626452 123 V 0.843759 1.596903 124 V 0.851382 2.200755 125 V 0.860649 1.697502 126 V 0.867132 1.721956 127 V 0.887995 1.481745 128 V 0.902631 1.645962 129 V 0.922796 1.734767 130 V 0.936856 1.774615 131 V 0.941274 2.079091 132 V 0.952057 2.136994 133 V 0.963084 1.701986 134 V 0.967888 1.693000 135 V 0.977625 1.804307 136 V 0.985830 1.901429 137 V 1.001469 1.894186 138 V 1.013538 1.997836 139 V 1.022187 1.861476 140 V 1.040666 2.001171 141 V 1.044199 1.760729 142 V 1.059220 1.938590 143 V 1.089635 2.046133 144 V 1.120302 1.908361 145 V 1.154176 1.929806 146 V 1.178753 2.042462 147 V 1.199119 1.834492 148 V 1.209969 1.878848 149 V 1.255609 1.856715 150 V 1.284707 1.984760 151 V 1.317270 2.206203 152 V 1.334233 1.969236 153 V 1.364698 1.976814 154 V 1.372295 2.319320 155 V 1.377682 2.078973 156 V 1.388145 2.200405 157 V 1.407940 2.352403 158 V 1.428910 2.288156 159 V 1.439236 2.347211 160 V 1.453288 2.551605 161 V 1.464077 2.792674 162 V 1.472919 2.316677 163 V 1.479576 2.561584 164 V 1.481093 2.255944 165 V 1.498196 2.455329 166 V 1.524504 3.074673 167 V 1.530534 2.752092 168 V 1.546183 3.123091 169 V 1.558949 2.811647 170 V 1.567169 2.921393 171 V 1.576536 2.937982 172 V 1.612262 2.863939 173 V 1.618056 3.038678 174 V 1.625810 2.977384 175 V 1.631170 2.693398 176 V 1.643376 2.972105 177 V 1.659388 3.052899 178 V 1.695707 2.776734 179 V 1.722327 3.200028 180 V 1.732655 2.708901 181 V 1.755293 2.554971 182 V 1.774381 2.567231 183 V 1.789055 3.064447 184 V 1.822551 2.515604 185 V 1.861006 3.043232 186 V 1.869022 2.558122 187 V 1.895372 3.003934 188 V 1.927973 2.787591 189 V 1.959958 3.104961 190 V 2.015798 3.208489 191 V 2.035671 3.272315 192 V 2.042997 2.854581 193 V 2.092374 4.366695 194 V 2.103454 3.761166 195 V 2.113377 3.847594 196 V 2.129392 3.094380 197 V 2.139952 3.309993 198 V 2.187907 3.892895 199 V 2.205709 3.347697 200 V 2.217575 3.709921 201 V 2.252521 3.779068 202 V 2.280516 3.373843 203 V 2.290371 3.501353 204 V 2.327897 3.568228 205 V 2.363699 3.461094 206 V 2.392997 4.179050 207 V 2.398406 3.790858 208 V 2.436642 4.237571 209 V 2.451839 3.992772 210 V 2.483941 3.624166 211 V 2.564414 4.321603 212 V 2.627276 4.013398 213 V 2.670664 5.227623 214 V 2.732825 4.956304 215 V 2.754734 4.456148 216 V 2.759004 4.789160 217 V 2.775219 4.361767 218 V 2.790887 4.866588 219 V 2.805542 4.066173 220 V 2.842933 4.517011 221 V 2.849805 4.918616 222 V 2.870363 4.655942 223 V 2.907893 4.477650 224 V 2.915235 4.302355 225 V 2.951709 4.778190 226 V 2.966671 5.371628 227 V 3.003970 5.667911 228 V 3.008279 5.280576 229 V 3.037420 6.090794 230 V 3.077905 5.908148 231 V 3.117274 5.290139 232 V 3.180118 5.382906 233 V 3.243602 5.502172 234 V 3.262158 6.356628 235 V 3.279946 5.373812 236 V 3.310058 5.231295 237 V 3.317199 4.971939 238 V 3.361105 5.148629 239 V 3.372364 5.171365 240 V 3.397706 5.280320 241 V 3.411247 5.952908 242 V 3.460867 5.250349 243 V 3.469678 5.663338 244 V 3.475316 4.952159 245 V 3.523312 5.935699 246 V 3.537989 6.067277 247 V 3.566222 5.607634 248 V 3.579279 6.089173 249 V 3.611086 5.490193 250 V 3.615947 5.779175 251 V 3.636097 5.648189 252 V 3.654558 5.524203 253 V 3.661184 6.033299 254 V 3.676492 6.062266 255 V 3.700702 6.156172 256 V 3.752339 5.809337 257 V 3.757430 5.368689 258 V 3.778266 5.409629 259 V 3.796220 5.472919 260 V 3.804657 5.916126 261 V 3.820448 5.462849 262 V 3.827484 6.585655 263 V 3.846188 5.961973 264 V 3.873199 6.139173 265 V 3.895502 5.976042 266 V 3.940595 6.111241 267 V 3.960435 5.650033 268 V 3.968419 6.158087 269 V 4.016978 6.181792 270 V 4.074518 6.101698 271 V 4.092747 6.384149 272 V 4.105961 6.142510 273 V 4.137277 6.062135 274 V 4.182896 7.292389 275 V 4.222710 6.336131 276 V 4.300105 6.836593 277 V 4.319999 6.795505 278 V 4.363687 6.662163 279 V 4.391431 7.250221 280 V 4.473343 6.778034 281 V 4.667772 7.359562 282 V 4.742350 6.967725 283 V 4.862677 7.582586 284 V 5.005776 8.071081 285 V 5.065569 8.840863 286 V 5.159253 7.449842 287 V 5.196113 7.849880 288 V 5.240467 8.247742 289 V 5.318577 7.765970 290 V 5.393129 8.280893 291 V 5.494825 8.456706 292 V 5.530432 8.334060 293 V 6.457083 15.125544 294 V 6.499484 15.129925 295 V 6.520971 15.141122 296 V 6.543868 15.180926 297 V 6.555166 15.180439 298 V 6.599184 15.189021 299 V 6.644906 15.254029 300 V 6.805545 15.237628 301 V 6.882529 15.274872 302 V 9.143317 13.724835 303 V 9.164301 13.734804 304 V 9.175244 13.748034 305 V 9.270629 13.846019 306 V 9.279742 13.867456 307 V 9.287025 13.851776 308 V 9.302229 13.871589 309 V 9.373740 13.962130 310 V 9.424855 14.006823 311 V 9.583825 14.139932 312 V 9.708472 14.245321 313 V 9.724197 14.405991 314 V 9.792941 14.322660 315 V 9.899051 14.441830 316 V 9.955655 14.487744 317 V 23.797640 60.255150 318 V 24.001344 60.300117 319 V 24.158266 60.343151 320 V 24.185597 60.357135 321 V 24.212084 60.405393 322 V 24.275841 60.430102 323 V 24.327301 60.429850 324 V 35.869595 89.024504 325 V 66.958158 163.866853 326 V 66.986689 163.848069 327 V 67.033280 163.823588 Total kinetic energy from orbitals= 6.220939134038D+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: C7H5NF3(-1) ortho benzyne + NH2 anion Storage needed: 322215 in NPA, 428980 in NBO ( 104856160 available) GSVD: LWork= 44985 too small for GESVD, short by 77337 words or 77337 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99899 -10.19521 2 C 1 S Val( 2S) 0.80341 -0.12539 3 C 1 S Ryd( 3S) 0.00430 1.08889 4 C 1 S Ryd( 5S) 0.00012 13.04998 5 C 1 S Ryd( 4S) 0.00005 9.96369 6 C 1 px Val( 2p) 0.89751 0.00445 7 C 1 px Ryd( 4p) 0.00905 1.47566 8 C 1 px Ryd( 3p) 0.00055 0.62166 9 C 1 px Ryd( 5p) 0.00014 1.76724 10 C 1 py Val( 2p) 0.56577 0.00799 11 C 1 py Ryd( 4p) 0.01192 1.39998 12 C 1 py Ryd( 3p) 0.00039 0.79188 13 C 1 py Ryd( 5p) 0.00011 2.16764 14 C 1 pz Val( 2p) 0.59519 0.00975 15 C 1 pz Ryd( 4p) 0.01009 1.29211 16 C 1 pz Ryd( 3p) 0.00042 0.69916 17 C 1 pz Ryd( 5p) 0.00016 2.00456 18 C 1 dxy Ryd( 3d) 0.00188 3.05377 19 C 1 dxy Ryd( 4d) 0.00018 3.31820 20 C 1 dxz Ryd( 3d) 0.00300 2.72623 21 C 1 dxz Ryd( 4d) 0.00014 3.13036 22 C 1 dyz Ryd( 3d) 0.00338 2.70994 23 C 1 dyz Ryd( 4d) 0.00021 3.04864 24 C 1 dx2y2 Ryd( 3d) 0.00242 3.05467 25 C 1 dx2y2 Ryd( 4d) 0.00019 3.21283 26 C 1 dz2 Ryd( 3d) 0.00303 2.83029 27 C 1 dz2 Ryd( 4d) 0.00026 3.23430 28 C 2 S Cor( 1S) 1.99874 -9.88648 29 C 2 S Val( 2S) 0.89128 0.00488 30 C 2 S Ryd( 4S) 0.00189 1.72745 31 C 2 S Ryd( 3S) 0.00063 1.12465 32 C 2 S Ryd( 5S) 0.00001 22.00302 33 C 2 px Val( 2p) 1.03787 0.05786 34 C 2 px Ryd( 4p) 0.00604 1.29877 35 C 2 px Ryd( 3p) 0.00073 1.21363 36 C 2 px Ryd( 5p) 0.00013 3.02407 37 C 2 py Val( 2p) 1.13808 0.06931 38 C 2 py Ryd( 4p) 0.00422 1.33458 39 C 2 py Ryd( 3p) 0.00150 0.97996 40 C 2 py Ryd( 5p) 0.00023 3.07078 41 C 2 pz Val( 2p) 1.17716 0.03114 42 C 2 pz Ryd( 4p) 0.00288 0.65451 43 C 2 pz Ryd( 3p) 0.00176 0.52337 44 C 2 pz Ryd( 5p) 0.00002 2.95544 45 C 2 dxy Ryd( 3d) 0.00110 2.12916 46 C 2 dxy Ryd( 4d) 0.00057 3.87198 47 C 2 dxz Ryd( 3d) 0.00111 1.21182 48 C 2 dxz Ryd( 4d) 0.00016 3.63963 49 C 2 dyz Ryd( 3d) 0.00041 1.21577 50 C 2 dyz Ryd( 4d) 0.00032 3.59036 51 C 2 dx2y2 Ryd( 3d) 0.00166 2.25210 52 C 2 dx2y2 Ryd( 4d) 0.00071 3.82132 53 C 2 dz2 Ryd( 3d) 0.00203 1.88280 54 C 2 dz2 Ryd( 4d) 0.00007 3.72914 55 C 3 S Cor( 1S) 1.99894 -9.90739 56 C 3 S Val( 2S) 0.86404 0.02667 57 C 3 S Ryd( 4S) 0.00436 2.23687 58 C 3 S Ryd( 3S) 0.00137 1.26151 59 C 3 S Ryd( 5S) 0.00004 19.42117 60 C 3 px Val( 2p) 1.09475 0.08924 61 C 3 px Ryd( 4p) 0.00524 1.16093 62 C 3 px Ryd( 3p) 0.00015 0.70111 63 C 3 px Ryd( 5p) 0.00018 3.71607 64 C 3 py Val( 2p) 0.92103 0.12733 65 C 3 py Ryd( 4p) 0.00747 1.13337 66 C 3 py Ryd( 3p) 0.00033 0.73498 67 C 3 py Ryd( 5p) 0.00023 3.76606 68 C 3 pz Val( 2p) 0.95832 0.05854 69 C 3 pz Ryd( 4p) 0.00120 0.74360 70 C 3 pz Ryd( 3p) 0.00067 0.47221 71 C 3 pz Ryd( 5p) 0.00003 2.99101 72 C 3 dxy Ryd( 3d) 0.00142 2.46705 73 C 3 dxy Ryd( 4d) 0.00055 3.72473 74 C 3 dxz Ryd( 3d) 0.00055 2.08689 75 C 3 dxz Ryd( 4d) 0.00009 2.84489 76 C 3 dyz Ryd( 3d) 0.00051 2.11327 77 C 3 dyz Ryd( 4d) 0.00035 2.82711 78 C 3 dx2y2 Ryd( 3d) 0.00069 2.46612 79 C 3 dx2y2 Ryd( 4d) 0.00066 3.76285 80 C 3 dz2 Ryd( 3d) 0.00108 2.47304 81 C 3 dz2 Ryd( 4d) 0.00041 3.32063 82 C 4 S Cor( 1S) 1.99913 -9.80182 83 C 4 S Val( 2S) 1.19772 -0.01730 84 C 4 S Ryd( 3S) 0.02421 0.61024 85 C 4 S Ryd( 4S) 0.00012 1.64279 86 C 4 S Ryd( 5S) 0.00001 22.21895 87 C 4 px Val( 2p) 1.02724 0.18545 88 C 4 px Ryd( 4p) 0.00649 1.07838 89 C 4 px Ryd( 3p) 0.00015 0.69259 90 C 4 px Ryd( 5p) 0.00011 3.69375 91 C 4 py Val( 2p) 1.38034 0.13107 92 C 4 py Ryd( 4p) 0.01114 0.98983 93 C 4 py Ryd( 3p) 0.00017 0.58741 94 C 4 py Ryd( 5p) 0.00005 3.69626 95 C 4 pz Val( 2p) 0.77567 0.12749 96 C 4 pz Ryd( 4p) 0.00073 0.78512 97 C 4 pz Ryd( 3p) 0.00051 0.45442 98 C 4 pz Ryd( 5p) 0.00002 2.98906 99 C 4 dxy Ryd( 3d) 0.00299 1.80323 100 C 4 dxy Ryd( 4d) 0.00036 3.94632 101 C 4 dxz Ryd( 3d) 0.00076 1.30061 102 C 4 dxz Ryd( 4d) 0.00012 3.59251 103 C 4 dyz Ryd( 3d) 0.00188 1.23804 104 C 4 dyz Ryd( 4d) 0.00009 3.56571 105 C 4 dx2y2 Ryd( 3d) 0.00339 1.98034 106 C 4 dx2y2 Ryd( 4d) 0.00047 3.97925 107 C 4 dz2 Ryd( 3d) 0.00422 1.65206 108 C 4 dz2 Ryd( 4d) 0.00001 3.73144 109 C 5 S Cor( 1S) 1.99918 -9.85671 110 C 5 S Val( 2S) 0.96713 -0.00679 111 C 5 S Ryd( 3S) 0.00167 1.12988 112 C 5 S Ryd( 4S) 0.00008 2.14095 113 C 5 S Ryd( 5S) 0.00001 20.90962 114 C 5 px Val( 2p) 1.15644 0.11892 115 C 5 px Ryd( 4p) 0.00884 1.14756 116 C 5 px Ryd( 3p) 0.00049 0.64925 117 C 5 px Ryd( 5p) 0.00012 3.43986 118 C 5 py Val( 2p) 1.09286 0.11895 119 C 5 py Ryd( 3p) 0.01081 0.90012 120 C 5 py Ryd( 4p) 0.00025 0.94328 121 C 5 py Ryd( 5p) 0.00011 3.48156 122 C 5 pz Val( 2p) 1.01447 0.06337 123 C 5 pz Ryd( 4p) 0.00151 0.69519 124 C 5 pz Ryd( 3p) 0.00102 0.49119 125 C 5 pz Ryd( 5p) 0.00004 2.88239 126 C 5 dxy Ryd( 3d) 0.00097 1.96411 127 C 5 dxy Ryd( 4d) 0.00047 3.66098 128 C 5 dxz Ryd( 3d) 0.00042 1.46266 129 C 5 dxz Ryd( 4d) 0.00007 3.14981 130 C 5 dyz Ryd( 3d) 0.00017 1.59102 131 C 5 dyz Ryd( 4d) 0.00016 3.28648 132 C 5 dx2y2 Ryd( 3d) 0.00132 2.34164 133 C 5 dx2y2 Ryd( 4d) 0.00057 3.86932 134 C 5 dz2 Ryd( 3d) 0.00160 1.92740 135 C 5 dz2 Ryd( 4d) 0.00009 3.53192 136 C 6 S Cor( 1S) 1.99910 -9.86341 137 C 6 S Val( 2S) 0.95047 -0.00255 138 C 6 S Ryd( 3S) 0.00143 1.22350 139 C 6 S Ryd( 4S) 0.00011 2.71633 140 C 6 S Ryd( 5S) 0.00001 20.12103 141 C 6 px Val( 2p) 1.08597 0.10659 142 C 6 px Ryd( 4p) 0.00539 0.93250 143 C 6 px Ryd( 3p) 0.00054 0.76555 144 C 6 px Ryd( 5p) 0.00014 3.41326 145 C 6 py Val( 2p) 1.14424 0.10301 146 C 6 py Ryd( 4p) 0.00702 1.04949 147 C 6 py Ryd( 3p) 0.00054 0.78755 148 C 6 py Ryd( 5p) 0.00008 3.41849 149 C 6 pz Val( 2p) 1.07415 0.04713 150 C 6 pz Ryd( 4p) 0.00328 0.60200 151 C 6 pz Ryd( 3p) 0.00069 0.55826 152 C 6 pz Ryd( 5p) 0.00001 2.87231 153 C 6 dxy Ryd( 3d) 0.00064 2.33316 154 C 6 dxy Ryd( 4d) 0.00072 3.66418 155 C 6 dxz Ryd( 3d) 0.00018 1.68453 156 C 6 dxz Ryd( 4d) 0.00016 3.08797 157 C 6 dyz Ryd( 3d) 0.00031 1.63636 158 C 6 dyz Ryd( 4d) 0.00011 3.03159 159 C 6 dx2y2 Ryd( 3d) 0.00082 2.37534 160 C 6 dx2y2 Ryd( 4d) 0.00042 3.66440 161 C 6 dz2 Ryd( 3d) 0.00131 2.04513 162 C 6 dz2 Ryd( 4d) 0.00012 3.34387 163 C 7 S Cor( 1S) 1.99907 -9.87446 164 C 7 S Val( 2S) 0.93330 -0.00330 165 C 7 S Ryd( 4S) 0.00155 1.34352 166 C 7 S Ryd( 3S) 0.00009 0.75393 167 C 7 S Ryd( 5S) 0.00002 21.77551 168 C 7 px Val( 2p) 1.10391 0.09298 169 C 7 px Ryd( 4p) 0.00453 1.17512 170 C 7 px Ryd( 3p) 0.00019 0.70738 171 C 7 px Ryd( 5p) 0.00015 3.59552 172 C 7 py Val( 2p) 1.11985 0.10148 173 C 7 py Ryd( 4p) 0.00508 1.17317 174 C 7 py Ryd( 3p) 0.00043 0.65272 175 C 7 py Ryd( 5p) 0.00006 3.53833 176 C 7 pz Val( 2p) 1.04281 0.03916 177 C 7 pz Ryd( 4p) 0.00233 0.67031 178 C 7 pz Ryd( 3p) 0.00116 0.47563 179 C 7 pz Ryd( 5p) 0.00002 2.94841 180 C 7 dxy Ryd( 3d) 0.00090 2.19762 181 C 7 dxy Ryd( 4d) 0.00081 3.86696 182 C 7 dxz Ryd( 3d) 0.00027 1.44178 183 C 7 dxz Ryd( 4d) 0.00026 3.30863 184 C 7 dyz Ryd( 3d) 0.00041 1.41474 185 C 7 dyz Ryd( 4d) 0.00010 3.29355 186 C 7 dx2y2 Ryd( 3d) 0.00069 2.22111 187 C 7 dx2y2 Ryd( 4d) 0.00039 3.84903 188 C 7 dz2 Ryd( 3d) 0.00143 1.90243 189 C 7 dz2 Ryd( 4d) 0.00004 3.58361 190 H 8 S Val( 1S) 0.80368 0.18712 191 H 8 S Ryd( 2S) 0.00068 1.52954 192 H 8 S Ryd( 3S) 0.00021 1.75507 193 H 8 px Ryd( 2p) 0.00017 2.81384 194 H 8 py Ryd( 2p) 0.00033 2.98994 195 H 8 pz Ryd( 2p) 0.00026 2.08200 196 H 9 S Val( 1S) 0.82322 0.18203 197 H 9 S Ryd( 2S) 0.00130 1.45487 198 H 9 S Ryd( 3S) 0.00020 1.91296 199 H 9 px Ryd( 2p) 0.00014 2.78604 200 H 9 py Ryd( 2p) 0.00035 2.94263 201 H 9 pz Ryd( 2p) 0.00023 2.06384 202 H 10 S Val( 1S) 0.84090 0.19992 203 H 10 S Ryd( 2S) 0.00420 0.67588 204 H 10 S Ryd( 3S) 0.00017 2.48107 205 H 10 px Ryd( 2p) 0.00029 3.07453 206 H 10 py Ryd( 2p) 0.00008 2.68386 207 H 10 pz Ryd( 2p) 0.00019 2.05105 208 N 11 S Cor( 1S) 1.99943 -13.98205 209 N 11 S Val( 2S) 1.37576 -0.40860 210 N 11 S Ryd( 3S) 0.00328 0.73571 211 N 11 S Ryd( 4S) 0.00020 2.01640 212 N 11 S Ryd( 5S) 0.00000 35.29550 213 N 11 px Val( 2p) 1.39200 -0.04916 214 N 11 px Ryd( 3p) 0.00368 0.84350 215 N 11 px Ryd( 4p) 0.00048 1.02618 216 N 11 px Ryd( 5p) 0.00003 4.68179 217 N 11 py Val( 2p) 1.32203 -0.05659 218 N 11 py Ryd( 3p) 0.00256 0.85711 219 N 11 py Ryd( 4p) 0.00033 0.88232 220 N 11 py Ryd( 5p) 0.00005 4.58564 221 N 11 pz Val( 2p) 1.71664 -0.07781 222 N 11 pz Ryd( 3p) 0.00770 0.58008 223 N 11 pz Ryd( 4p) 0.00033 0.87588 224 N 11 pz Ryd( 5p) 0.00002 4.09658 225 N 11 dxy Ryd( 3d) 0.00220 1.84415 226 N 11 dxy Ryd( 4d) 0.00009 5.25429 227 N 11 dxz Ryd( 3d) 0.00408 1.65748 228 N 11 dxz Ryd( 4d) 0.00004 5.14257 229 N 11 dyz Ryd( 3d) 0.00165 1.46207 230 N 11 dyz Ryd( 4d) 0.00003 5.02362 231 N 11 dx2y2 Ryd( 3d) 0.00096 1.72876 232 N 11 dx2y2 Ryd( 4d) 0.00009 5.22277 233 N 11 dz2 Ryd( 3d) 0.00340 1.58038 234 N 11 dz2 Ryd( 4d) 0.00005 5.06761 235 H 12 S Val( 1S) 0.64250 0.22702 236 H 12 S Ryd( 2S) 0.00106 1.01588 237 H 12 S Ryd( 3S) 0.00051 2.16754 238 H 12 px Ryd( 2p) 0.00026 2.73190 239 H 12 py Ryd( 2p) 0.00023 2.33195 240 H 12 pz Ryd( 2p) 0.00054 2.43013 241 H 13 S Val( 1S) 0.62281 0.24422 242 H 13 S Ryd( 2S) 0.00652 0.60097 243 H 13 S Ryd( 3S) 0.00053 2.36352 244 H 13 px Ryd( 2p) 0.00027 2.64053 245 H 13 py Ryd( 2p) 0.00019 2.64398 246 H 13 pz Ryd( 2p) 0.00033 2.15430 247 F 14 S Cor( 1S) 1.99992 -24.31898 248 F 14 S Val( 2S) 1.85015 -1.18052 249 F 14 S Ryd( 3S) 0.00082 1.20778 250 F 14 S Ryd( 4S) 0.00024 2.56326 251 F 14 S Ryd( 5S) 0.00000 66.68538 252 F 14 px Val( 2p) 1.90466 -0.31503 253 F 14 px Ryd( 3p) 0.00138 0.78032 254 F 14 px Ryd( 4p) 0.00005 1.72232 255 F 14 px Ryd( 5p) 0.00002 6.20757 256 F 14 py Val( 2p) 1.68058 -0.32590 257 F 14 py Ryd( 3p) 0.00062 0.62237 258 F 14 py Ryd( 4p) 0.00020 1.86462 259 F 14 py Ryd( 5p) 0.00003 6.21184 260 F 14 pz Val( 2p) 1.93997 -0.31273 261 F 14 pz Ryd( 3p) 0.00075 0.57146 262 F 14 pz Ryd( 4p) 0.00007 1.73565 263 F 14 pz Ryd( 5p) 0.00001 6.18808 264 F 14 dxy Ryd( 3d) 0.00140 2.77021 265 F 14 dxy Ryd( 4d) 0.00002 9.46433 266 F 14 dxz Ryd( 3d) 0.00033 2.25901 267 F 14 dxz Ryd( 4d) 0.00000 9.20156 268 F 14 dyz Ryd( 3d) 0.00133 2.50224 269 F 14 dyz Ryd( 4d) 0.00002 9.35984 270 F 14 dx2y2 Ryd( 3d) 0.00151 2.69527 271 F 14 dx2y2 Ryd( 4d) 0.00002 9.45207 272 F 14 dz2 Ryd( 3d) 0.00059 2.46266 273 F 14 dz2 Ryd( 4d) 0.00001 9.31168 274 F 15 S Cor( 1S) 1.99992 -24.31891 275 F 15 S Val( 2S) 1.85896 -1.17819 276 F 15 S Ryd( 3S) 0.00077 1.07187 277 F 15 S Ryd( 4S) 0.00031 2.47514 278 F 15 S Ryd( 5S) 0.00000 66.74699 279 F 15 px Val( 2p) 1.89731 -0.31078 280 F 15 px Ryd( 3p) 0.00132 0.66120 281 F 15 px Ryd( 4p) 0.00008 1.68741 282 F 15 px Ryd( 5p) 0.00002 6.30421 283 F 15 py Val( 2p) 1.85412 -0.31315 284 F 15 py Ryd( 3p) 0.00070 0.65895 285 F 15 py Ryd( 4p) 0.00017 1.73752 286 F 15 py Ryd( 5p) 0.00002 6.32839 287 F 15 pz Val( 2p) 1.77921 -0.31534 288 F 15 pz Ryd( 3p) 0.00077 0.60076 289 F 15 pz Ryd( 4p) 0.00011 1.79159 290 F 15 pz Ryd( 5p) 0.00003 6.30539 291 F 15 dxy Ryd( 3d) 0.00068 2.43359 292 F 15 dxy Ryd( 4d) 0.00001 9.30107 293 F 15 dxz Ryd( 3d) 0.00105 2.59931 294 F 15 dxz Ryd( 4d) 0.00001 9.38313 295 F 15 dyz Ryd( 3d) 0.00133 2.65946 296 F 15 dyz Ryd( 4d) 0.00002 9.42224 297 F 15 dx2y2 Ryd( 3d) 0.00067 2.38553 298 F 15 dx2y2 Ryd( 4d) 0.00001 9.29324 299 F 15 dz2 Ryd( 3d) 0.00129 2.57858 300 F 15 dz2 Ryd( 4d) 0.00002 9.39032 301 F 16 S Cor( 1S) 1.99992 -24.31093 302 F 16 S Val( 2S) 1.85424 -1.17266 303 F 16 S Ryd( 3S) 0.00097 1.02102 304 F 16 S Ryd( 4S) 0.00032 2.47545 305 F 16 S Ryd( 5S) 0.00000 66.74942 306 F 16 px Val( 2p) 1.89883 -0.30528 307 F 16 px Ryd( 3p) 0.00125 0.67008 308 F 16 px Ryd( 4p) 0.00007 1.73817 309 F 16 px Ryd( 5p) 0.00003 6.24339 310 F 16 py Val( 2p) 1.90103 -0.30468 311 F 16 py Ryd( 3p) 0.00073 0.65248 312 F 16 py Ryd( 4p) 0.00012 1.77038 313 F 16 py Ryd( 5p) 0.00002 6.26984 314 F 16 pz Val( 2p) 1.71759 -0.31395 315 F 16 pz Ryd( 3p) 0.00076 0.62581 316 F 16 pz Ryd( 4p) 0.00013 1.84825 317 F 16 pz Ryd( 5p) 0.00004 6.23898 318 F 16 dxy Ryd( 3d) 0.00045 2.35350 319 F 16 dxy Ryd( 4d) 0.00000 9.25790 320 F 16 dxz Ryd( 3d) 0.00126 2.68547 321 F 16 dxz Ryd( 4d) 0.00001 9.43214 322 F 16 dyz Ryd( 3d) 0.00141 2.61989 323 F 16 dyz Ryd( 4d) 0.00002 9.41185 324 F 16 dx2y2 Ryd( 3d) 0.00046 2.33900 325 F 16 dx2y2 Ryd( 4d) 0.00001 9.26470 326 F 16 dz2 Ryd( 3d) 0.00169 2.72360 327 F 16 dz2 Ryd( 4d) 0.00002 9.46418 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 1.08715 1.99899 2.86189 0.05197 4.91285 C 2 -0.27133 1.99874 4.24440 0.02819 6.27133 C 3 0.13537 1.99894 3.83814 0.02755 5.86463 C 4 -0.43811 1.99913 4.38097 0.05801 6.43811 C 5 -0.26085 1.99918 4.23089 0.03078 6.26085 C 6 -0.27796 1.99910 4.25482 0.02403 6.27796 C 7 -0.21987 1.99907 4.19987 0.02093 6.21987 H 8 0.19466 0.00000 0.80368 0.00165 0.80534 H 9 0.17456 0.00000 0.82322 0.00223 0.82544 H 10 0.15416 0.00000 0.84090 0.00493 0.84584 N 11 -0.83710 1.99943 5.80643 0.03124 7.83710 H 12 0.35490 0.00000 0.64250 0.00260 0.64510 H 13 0.36934 0.00000 0.62281 0.00785 0.63066 F 14 -0.38468 1.99992 7.37535 0.00941 9.38468 F 15 -0.39888 1.99992 7.38961 0.00935 9.39888 F 16 -0.38136 1.99992 7.37169 0.00976 9.38136 ======================================================================= * Total * -1.00000 21.99234 59.68718 0.32049 82.00000 Natural Population -------------------------------------------------------- Core 21.99234 ( 99.9652% of 22) Valence 59.68718 ( 99.4786% of 60) Natural Minimal Basis 81.67951 ( 99.6092% of 82) Natural Rydberg Basis 0.32049 ( 0.3908% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.80)2p( 2.06)3d( 0.01)4p( 0.03) C 2 [core]2S( 0.89)2p( 3.35)3d( 0.01)4p( 0.01) C 3 [core]2S( 0.86)2p( 2.97)4p( 0.01) C 4 [core]2S( 1.20)2p( 3.18)3S( 0.02)3d( 0.01)4p( 0.02) C 5 [core]2S( 0.97)2p( 3.26)3p( 0.01)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.30)4p( 0.02) C 7 [core]2S( 0.93)2p( 3.27)4p( 0.01) H 8 1S( 0.80) H 9 1S( 0.82) H 10 1S( 0.84) N 11 [core]2S( 1.38)2p( 4.43)3p( 0.01)3d( 0.01) H 12 1S( 0.64) H 13 1S( 0.62)2S( 0.01) F 14 [core]2S( 1.85)2p( 5.53)3d( 0.01) F 15 [core]2S( 1.86)2p( 5.53)3d( 0.01) F 16 [core]2S( 1.85)2p( 5.52)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 77.94262 4.05738 11 18 0 12 6 8 0.50 2(2) 1.90 77.94262 4.05738 11 18 0 12 6 8 0.50 3(1) 1.80 78.38749 3.61251 11 16 0 14 3 5 0.50 4(2) 1.80 78.38749 3.61251 11 16 0 14 3 5 0.50 5(1) 1.70 79.03986 2.96014 11 17 0 13 2 5 0.50 6(2) 1.70 78.90253 3.09747 11 17 0 13 2 5 0.50 7(3) 1.70 78.90253 3.09747 11 17 0 13 2 5 0.50 8(4) 1.70 79.03986 2.96014 11 17 0 13 2 5 0.50 9(1) 1.60 79.48322 2.51678 11 18 0 12 1 5 0.50 10(2) 1.60 79.54680 2.45320 11 18 0 12 1 5 0.50 11(3) 1.60 79.43410 2.56590 11 18 0 12 1 5 0.50 12(4) 1.60 79.54680 2.45320 11 18 0 12 1 5 0.50 13(1) 1.50 80.12357 1.87643 11 19 0 11 0 5 0.36 14(2) 1.50 79.43410 2.56590 11 18 0 12 1 5 0.50 15(3) 1.50 80.12357 1.87643 11 19 0 11 0 5 0.36 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 21.99235 ( 99.965% of 22) Valence Lewis 58.13121 ( 96.885% of 60) ================== ============================ Total Lewis 80.12357 ( 97.712% of 82) ----------------------------------------------------- Valence non-Lewis 1.67866 ( 2.047% of 82) Rydberg non-Lewis 0.19777 ( 0.241% of 82) ================== ============================ Total non-Lewis 1.87643 ( 2.288% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98544) BD ( 1) C 1 - C 2 ( 51.01%) 0.7142* C 1 s( 39.44%)p 1.53( 60.52%)d 0.00( 0.04%) -0.0002 -0.6278 -0.0174 -0.0016 -0.0030 0.7774 0.0132 -0.0044 0.0070 -0.0204 -0.0037 -0.0003 0.0000 0.0124 0.0001 -0.0001 0.0005 0.0005 -0.0007 -0.0010 0.0001 0.0000 0.0002 -0.0146 0.0095 0.0074 -0.0068 ( 48.99%) 0.6999* C 2 s( 27.12%)p 2.68( 72.77%)d 0.00( 0.11%) 0.0002 -0.5206 -0.0106 -0.0001 0.0002 -0.8529 -0.0051 -0.0021 0.0031 0.0094 -0.0018 0.0037 -0.0008 -0.0092 0.0005 0.0002 0.0000 -0.0002 0.0008 -0.0006 -0.0004 0.0001 0.0001 -0.0173 -0.0159 0.0230 0.0038 2. (1.99420) BD ( 1) C 1 - F 14 ( 26.62%) 0.5159* C 1 s( 20.42%)p 3.88( 79.26%)d 0.02( 0.33%) -0.0000 0.4516 -0.0136 -0.0003 -0.0032 0.3446 -0.0216 -0.0005 -0.0009 -0.8149 0.0176 0.0056 0.0096 -0.0937 0.0031 0.0010 0.0009 -0.0318 0.0127 -0.0046 0.0008 0.0097 -0.0026 -0.0320 0.0091 -0.0277 0.0091 ( 73.38%) 0.8566* F 14 s( 27.74%)p 2.60( 72.14%)d 0.00( 0.12%) 0.0000 0.5266 -0.0068 0.0057 -0.0002 -0.3389 -0.0009 0.0017 0.0021 0.7734 -0.0139 0.0021 -0.0028 0.0901 -0.0016 -0.0000 -0.0004 -0.0214 -0.0020 -0.0025 -0.0003 0.0059 0.0006 -0.0214 -0.0020 -0.0168 -0.0017 3. (1.99307) BD ( 1) C 1 - F 15 ( 26.43%) 0.5141* C 1 s( 19.70%)p 4.06( 79.95%)d 0.02( 0.35%) -0.0000 0.4438 -0.0102 -0.0010 -0.0028 0.3811 -0.0215 0.0007 -0.0016 0.4808 -0.0083 -0.0036 -0.0043 -0.6496 0.0220 0.0054 0.0029 0.0195 -0.0092 -0.0333 0.0075 -0.0382 0.0113 -0.0049 0.0003 0.0148 -0.0044 ( 73.57%) 0.8577* F 15 s( 26.53%)p 2.76( 73.34%)d 0.00( 0.12%) 0.0000 0.5150 -0.0054 0.0070 -0.0002 -0.3718 -0.0003 0.0007 0.0018 -0.4562 0.0080 -0.0008 0.0020 0.6221 -0.0098 0.0017 -0.0024 0.0134 0.0013 -0.0191 -0.0016 -0.0237 -0.0022 -0.0035 -0.0003 0.0106 0.0011 4. (1.99310) BD ( 1) C 1 - F 16 ( 26.84%) 0.5180* C 1 s( 20.36%)p 3.89( 79.28%)d 0.02( 0.36%) -0.0000 0.4510 -0.0116 -0.0010 -0.0016 0.3603 -0.0214 0.0016 -0.0014 0.3150 -0.0062 -0.0020 -0.0031 0.7500 -0.0277 -0.0065 -0.0026 0.0121 -0.0060 0.0374 -0.0083 0.0293 -0.0093 0.0025 -0.0019 0.0301 -0.0091 ( 73.16%) 0.8554* F 16 s( 26.97%)p 2.70( 72.91%)d 0.00( 0.13%) 0.0000 0.5192 -0.0056 0.0063 -0.0002 -0.3538 -0.0002 0.0010 0.0019 -0.2988 0.0058 -0.0002 0.0015 -0.7173 0.0119 -0.0019 0.0029 0.0085 0.0009 0.0205 0.0020 0.0186 0.0018 0.0004 0.0002 0.0204 0.0020 5. (1.96578) BD ( 1) C 2 - C 3 ( 51.84%) 0.7200* C 2 s( 36.62%)p 1.73( 63.31%)d 0.00( 0.07%) -0.0001 0.6050 0.0116 0.0079 0.0000 -0.3621 -0.0018 -0.0008 -0.0019 0.7084 -0.0086 -0.0047 0.0002 0.0082 0.0002 -0.0003 -0.0001 -0.0022 -0.0123 0.0000 -0.0002 0.0006 0.0003 -0.0027 -0.0081 -0.0215 -0.0047 ( 48.16%) 0.6940* C 3 s( 34.69%)p 1.88( 65.23%)d 0.00( 0.08%) 0.0001 0.5888 0.0141 0.0032 -0.0003 0.4468 0.0018 -0.0016 -0.0003 -0.6724 -0.0184 0.0091 -0.0018 -0.0155 -0.0010 0.0001 0.0003 -0.0214 0.0069 -0.0009 -0.0004 0.0003 0.0003 -0.0068 0.0018 -0.0150 -0.0045 6. (1.68476) BD ( 2) C 2 - C 3 ( 58.89%) 0.7674* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0002 -0.0042 0.0005 0.0000 -0.0110 -0.0016 -0.0002 -0.0005 -0.0174 -0.0019 -0.0003 0.0004 0.9996 0.0080 -0.0048 0.0026 0.0004 -0.0002 0.0105 -0.0071 0.0019 0.0062 -0.0012 0.0004 -0.0020 0.0004 ( 41.11%) 0.6412* C 3 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0000 -0.0036 -0.0078 -0.0036 -0.0001 0.0051 -0.0061 0.0028 -0.0002 -0.0228 -0.0026 0.0011 -0.0001 0.9995 -0.0038 -0.0024 0.0005 -0.0014 -0.0013 0.0045 -0.0019 -0.0187 0.0028 0.0003 0.0011 -0.0016 -0.0010 7. (1.96692) BD ( 1) C 2 - C 7 ( 51.68%) 0.7189* C 2 s( 36.18%)p 1.76( 63.75%)d 0.00( 0.07%) -0.0002 0.6011 -0.0224 -0.0039 0.0002 -0.3745 -0.0083 -0.0040 -0.0036 -0.7046 0.0183 -0.0007 0.0008 -0.0166 0.0008 -0.0000 0.0002 0.0003 0.0129 0.0004 0.0002 0.0004 0.0004 -0.0033 -0.0084 -0.0210 -0.0044 ( 48.32%) 0.6951* C 7 s( 34.49%)p 1.90( 65.40%)d 0.00( 0.12%) 0.0001 0.5872 -0.0047 -0.0011 0.0017 0.4341 -0.0275 -0.0019 -0.0013 0.6816 0.0049 -0.0079 0.0023 0.0117 0.0005 0.0000 0.0001 0.0098 0.0125 0.0001 0.0003 0.0011 -0.0000 -0.0119 -0.0047 -0.0274 0.0025 8. (1.96593) BD ( 1) C 3 - C 4 ( 55.66%) 0.7460* C 3 s( 38.72%)p 1.58( 61.20%)d 0.00( 0.08%) -0.0001 -0.6221 0.0098 -0.0107 0.0008 0.7811 0.0090 -0.0043 0.0009 -0.0266 0.0302 -0.0013 0.0007 -0.0067 -0.0002 0.0003 -0.0002 0.0004 -0.0027 0.0006 -0.0004 -0.0007 -0.0005 -0.0163 0.0050 0.0193 0.0115 ( 44.34%) 0.6659* C 4 s( 31.52%)p 2.16( 68.14%)d 0.01( 0.34%) 0.0001 -0.5574 0.0675 0.0023 0.0002 -0.8236 0.0410 0.0083 -0.0014 0.0164 0.0331 -0.0009 0.0006 0.0052 0.0004 -0.0005 0.0003 0.0221 0.0011 0.0016 0.0000 -0.0011 0.0003 -0.0291 -0.0140 0.0428 -0.0005 9. (1.99118) BD ( 1) C 3 - N 11 ( 39.48%) 0.6284* C 3 s( 26.34%)p 2.79( 73.56%)d 0.00( 0.09%) -0.0002 0.5127 -0.0036 -0.0238 0.0009 0.4350 -0.0134 -0.0022 -0.0011 0.7381 -0.0332 -0.0036 0.0012 0.0162 -0.0067 -0.0006 -0.0019 0.0184 -0.0120 -0.0009 -0.0031 0.0002 -0.0031 -0.0050 0.0076 -0.0178 -0.0026 ( 60.52%) 0.7779* N 11 s( 36.48%)p 1.74( 63.33%)d 0.01( 0.20%) 0.0001 0.6038 -0.0147 -0.0009 0.0001 -0.3470 0.0050 0.0032 -0.0005 -0.7158 0.0140 0.0082 -0.0017 -0.0081 -0.0020 0.0037 0.0020 0.0260 0.0026 0.0030 0.0007 0.0154 -0.0008 -0.0162 -0.0017 -0.0281 -0.0000 10. (1.97438) BD ( 1) C 4 - C 5 ( 46.07%) 0.6788* C 4 s( 36.57%)p 1.73( 63.13%)d 0.01( 0.30%) -0.0002 0.5967 -0.0978 0.0012 -0.0001 -0.4218 0.0516 -0.0005 -0.0001 -0.6708 0.0225 0.0100 0.0002 0.0074 -0.0003 0.0010 0.0001 0.0128 0.0108 -0.0002 0.0001 0.0010 -0.0003 -0.0375 -0.0072 -0.0360 -0.0006 ( 53.93%) 0.7344* C 5 s( 39.07%)p 1.56( 60.80%)d 0.00( 0.12%) 0.0002 0.6249 -0.0133 -0.0001 0.0001 0.3336 0.0398 0.0114 0.0038 0.7022 -0.0390 0.0082 0.0005 0.0183 -0.0008 -0.0003 -0.0001 0.0173 0.0054 -0.0005 0.0005 0.0005 -0.0001 -0.0065 -0.0066 -0.0276 0.0059 11. (1.59276) BD ( 2) C 4 - C 5 ( 41.47%) 0.6440* C 4 s( 0.01%)p99.99( 99.68%)d24.51( 0.31%) 0.0004 -0.0107 -0.0033 -0.0001 -0.0001 0.0130 -0.0021 -0.0005 0.0000 -0.0063 -0.0007 -0.0006 0.0006 0.9978 -0.0248 0.0165 -0.0036 -0.0009 -0.0001 0.0298 -0.0056 -0.0456 -0.0082 -0.0003 -0.0003 -0.0016 -0.0001 ( 58.53%) 0.7650* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 -0.0028 -0.0004 0.0004 -0.0000 0.0117 0.0004 -0.0002 0.0004 -0.0293 -0.0018 0.0002 -0.0000 0.9986 0.0281 -0.0253 0.0039 -0.0006 -0.0000 0.0171 -0.0001 0.0037 0.0037 0.0006 -0.0002 -0.0010 0.0005 12. (1.98084) BD ( 1) C 5 - C 6 ( 48.74%) 0.6981* C 5 s( 35.58%)p 1.81( 64.32%)d 0.00( 0.10%) 0.0001 0.5964 -0.0092 -0.0014 0.0001 0.3739 0.0204 0.0089 0.0032 -0.7074 0.0439 -0.0044 -0.0000 -0.0234 0.0007 -0.0003 0.0000 -0.0187 -0.0069 -0.0011 -0.0000 0.0017 0.0001 -0.0089 -0.0064 -0.0226 0.0017 ( 51.26%) 0.7160* C 6 s( 36.50%)p 1.74( 63.39%)d 0.00( 0.10%) -0.0000 0.6042 -0.0060 -0.0018 0.0005 -0.4134 0.0444 -0.0040 0.0012 0.6785 0.0005 -0.0139 0.0016 0.0223 -0.0003 -0.0002 0.0001 -0.0104 -0.0090 -0.0006 -0.0002 0.0016 -0.0001 -0.0158 -0.0018 -0.0239 0.0048 13. (1.98129) BD ( 1) C 5 - H 10 ( 58.47%) 0.7647* C 5 s( 25.19%)p 2.97( 74.74%)d 0.00( 0.07%) 0.0004 -0.5013 -0.0238 -0.0010 0.0003 0.8634 0.0153 0.0072 -0.0046 0.0360 0.0170 0.0009 0.0010 -0.0104 0.0004 -0.0002 0.0001 -0.0031 -0.0008 0.0002 0.0002 0.0001 0.0002 -0.0219 -0.0086 0.0122 0.0007 ( 41.53%) 0.6444* H 10 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0059 -0.0013 -0.0160 0.0006 0.0003 14. (1.97663) BD ( 1) C 6 - C 7 ( 49.25%) 0.7018* C 6 s( 35.64%)p 1.80( 64.23%)d 0.00( 0.13%) 0.0001 0.5969 -0.0127 -0.0030 0.0003 0.7985 -0.0281 -0.0097 0.0034 -0.0437 0.0407 -0.0092 0.0027 -0.0109 0.0014 -0.0001 0.0001 0.0039 -0.0023 -0.0006 -0.0001 0.0006 -0.0005 0.0197 0.0097 -0.0269 0.0058 ( 50.75%) 0.7124* C 7 s( 37.28%)p 1.68( 62.63%)d 0.00( 0.10%) -0.0000 0.6103 -0.0177 0.0000 0.0000 -0.7898 0.0205 0.0072 -0.0015 -0.0231 0.0371 -0.0089 0.0018 0.0028 0.0005 -0.0002 0.0001 -0.0058 0.0003 -0.0006 -0.0001 0.0007 -0.0004 0.0150 0.0114 -0.0237 0.0013 15. (1.75602) BD ( 2) C 6 - C 7 ( 51.15%) 0.7152* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0020 0.0002 0.0000 0.0001 0.0106 -0.0001 -0.0003 0.0001 -0.0282 -0.0003 -0.0001 0.0000 0.9990 0.0256 0.0150 0.0003 -0.0004 -0.0001 0.0112 0.0078 0.0004 0.0047 0.0002 0.0002 -0.0004 0.0003 ( 48.85%) 0.6989* C 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0027 -0.0001 -0.0003 -0.0001 0.0064 0.0007 0.0004 0.0003 -0.0235 -0.0001 0.0002 0.0000 0.9991 0.0217 0.0233 -0.0005 -0.0001 0.0004 -0.0054 -0.0126 0.0012 0.0039 -0.0002 -0.0000 -0.0000 0.0005 16. (1.97866) BD ( 1) C 6 - H 9 ( 58.91%) 0.7675* C 6 s( 27.71%)p 2.61( 72.25%)d 0.00( 0.04%) 0.0005 -0.5262 -0.0125 -0.0049 0.0009 0.4326 0.0008 -0.0010 -0.0008 0.7313 0.0139 -0.0042 -0.0016 0.0170 0.0004 -0.0000 0.0000 -0.0143 -0.0090 -0.0005 -0.0003 -0.0005 -0.0003 0.0062 0.0070 0.0055 0.0046 ( 41.09%) 0.6410* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0023 -0.0006 -0.0099 -0.0182 -0.0005 17. (1.97849) BD ( 1) C 7 - H 8 ( 59.78%) 0.7732* C 7 s( 28.09%)p 2.56( 71.86%)d 0.00( 0.05%) 0.0004 -0.5297 -0.0174 -0.0008 0.0017 -0.4304 -0.0055 0.0040 0.0026 0.7300 0.0026 -0.0018 -0.0003 0.0214 -0.0001 0.0002 0.0000 0.0122 0.0101 0.0003 0.0003 -0.0007 -0.0004 0.0050 0.0064 0.0122 0.0018 ( 40.22%) 0.6342* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0012 -0.0008 0.0104 -0.0173 -0.0006 18. (1.98412) BD ( 1) N 11 - H 12 ( 68.11%) 0.8253* N 11 s( 24.13%)p 3.13( 75.63%)d 0.01( 0.24%) -0.0003 0.4911 0.0092 0.0029 -0.0002 0.7082 -0.0321 -0.0002 0.0002 0.0746 -0.0151 0.0043 -0.0001 -0.4978 0.0014 -0.0099 0.0010 -0.0052 0.0017 -0.0443 -0.0017 0.0020 -0.0010 0.0123 0.0047 0.0143 -0.0002 ( 31.89%) 0.5647* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0039 0.0014 -0.0127 0.0026 0.0139 19. (1.98853) BD ( 1) N 11 - H 13 ( 69.33%) 0.8326* N 11 s( 24.64%)p 3.05( 75.13%)d 0.01( 0.23%) 0.0002 -0.4964 0.0063 -0.0012 0.0007 0.5231 -0.0077 -0.0084 0.0001 -0.6726 0.0315 0.0004 0.0008 0.1553 0.0052 -0.0008 -0.0015 0.0283 0.0052 -0.0211 0.0000 0.0253 -0.0010 -0.0088 0.0025 0.0170 0.0003 ( 30.67%) 0.5538* H 13 s( 99.97%)p 0.00( 0.03%) -0.9997 -0.0134 -0.0011 -0.0158 0.0080 -0.0057 20. (1.99900) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -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 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 21. (1.99874) CR ( 1) C 2 s(100.00%) 1.0000 0.0003 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 22. (1.99894) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -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 -0.0000 0.0000 -0.0000 0.0000 23. (1.99912) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0003 -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 24. (1.99918) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0005 -0.0000 -0.0000 0.0000 -0.0001 -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 25. (1.99911) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0003 -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 26. (1.99907) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0004 -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 27. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0005 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 28. (1.99992) CR ( 1) F 14 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99992) CR ( 1) F 15 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 30. (1.99992) CR ( 1) F 16 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 31. (1.85114) LP ( 1) C 4 s( 33.41%)p 1.99( 66.34%)d 0.01( 0.25%) 0.0003 0.5731 0.0756 0.0006 0.0003 -0.3638 -0.0104 0.0027 -0.0004 0.7264 0.0545 0.0006 0.0012 0.0157 -0.0018 -0.0026 -0.0003 0.0325 -0.0049 0.0016 -0.0000 -0.0024 0.0006 0.0238 -0.0037 0.0285 -0.0001 32. (1.86684) LP ( 1) N 11 s( 14.65%)p 5.82( 85.21%)d 0.01( 0.14%) 0.0004 0.3823 0.0188 -0.0024 0.0007 0.3159 0.0111 -0.0078 -0.0003 0.1601 0.0066 0.0066 -0.0010 0.8509 0.0483 0.0063 0.0004 -0.0042 -0.0002 -0.0195 0.0023 -0.0105 0.0002 -0.0001 0.0004 -0.0299 0.0049 33. (1.98984) LP ( 1) F 14 s( 72.21%)p 0.38( 27.79%)d 0.00( 0.00%) -0.0002 0.8497 0.0041 -0.0029 0.0001 0.2318 0.0016 -0.0035 0.0004 -0.4698 0.0050 0.0052 -0.0018 -0.0576 0.0005 0.0007 -0.0002 0.0045 0.0006 0.0005 0.0001 -0.0011 -0.0002 0.0032 0.0007 0.0029 0.0006 34. (1.95915) LP ( 2) F 14 s( 0.05%)p99.99( 99.89%)d 1.34( 0.07%) -0.0000 0.0199 -0.0091 -0.0029 0.0000 -0.9077 -0.0022 -0.0016 -0.0007 -0.3953 -0.0026 -0.0039 -0.0014 -0.1365 -0.0012 0.0001 0.0000 -0.0167 0.0005 -0.0010 -0.0000 -0.0047 0.0003 0.0186 -0.0009 0.0012 -0.0005 35. (1.94483) LP ( 3) F 14 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) -0.0000 0.0043 -0.0012 -0.0002 0.0000 -0.0813 0.0003 -0.0004 -0.0002 -0.1532 -0.0008 -0.0003 -0.0002 0.9844 0.0062 -0.0010 0.0002 -0.0001 -0.0001 -0.0117 0.0007 0.0239 -0.0012 0.0046 -0.0002 0.0051 -0.0003 36. (1.99001) LP ( 1) F 15 s( 73.44%)p 0.36( 26.55%)d 0.00( 0.00%) -0.0002 0.8570 0.0031 -0.0036 0.0001 0.2259 0.0012 -0.0042 0.0003 0.2635 -0.0030 -0.0031 0.0008 -0.3808 0.0028 0.0049 -0.0011 -0.0025 -0.0003 0.0033 0.0005 0.0038 0.0007 -0.0002 0.0002 -0.0023 -0.0002 37. (1.96221) LP ( 2) F 15 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 -0.0010 0.0081 0.0025 0.0000 0.8953 0.0036 -0.0004 0.0006 -0.1713 -0.0001 -0.0035 -0.0011 0.4103 0.0041 0.0005 0.0003 -0.0091 0.0002 0.0113 -0.0001 -0.0098 0.0007 -0.0111 0.0003 0.0134 -0.0007 38. (1.94577) LP ( 3) F 15 s( 0.01%)p99.99( 99.92%)d 5.55( 0.07%) -0.0000 0.0111 -0.0012 -0.0002 0.0000 -0.0912 0.0019 -0.0016 -0.0006 0.8320 0.0026 0.0021 0.0012 0.5464 0.0012 -0.0001 0.0003 -0.0090 0.0005 -0.0081 0.0002 0.0086 -0.0003 0.0120 -0.0004 0.0180 -0.0008 39. (1.98980) LP ( 1) F 16 s( 72.99%)p 0.37( 27.01%)d 0.00( 0.00%) -0.0002 0.8543 0.0029 -0.0035 0.0001 0.1964 0.0014 -0.0037 0.0003 0.1888 -0.0031 -0.0023 0.0004 0.4425 -0.0037 -0.0057 0.0013 -0.0013 -0.0003 -0.0029 -0.0007 -0.0036 -0.0006 -0.0000 -0.0000 -0.0037 -0.0006 40. (1.95855) LP ( 2) F 16 s( 0.04%)p99.99( 99.89%)d 1.61( 0.07%) 0.0000 0.0176 0.0100 0.0019 0.0000 0.9140 0.0042 0.0000 0.0008 -0.1575 0.0009 -0.0021 -0.0007 -0.3725 -0.0038 -0.0014 -0.0005 -0.0068 0.0001 -0.0155 0.0003 0.0083 -0.0006 -0.0096 0.0002 0.0147 -0.0008 41. (1.94098) LP ( 3) F 16 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) -0.0000 0.0035 0.0026 -0.0001 -0.0000 -0.0012 -0.0024 0.0012 0.0004 -0.9216 -0.0029 -0.0016 -0.0009 0.3870 0.0014 0.0004 0.0004 0.0103 -0.0005 -0.0040 0.0001 0.0178 -0.0008 -0.0093 0.0004 -0.0156 0.0007 42. (0.01250) RY*( 1) C 1 s( 0.00%)p 1.00( 94.86%)d 0.05( 5.14%) -0.0000 -0.0040 0.0047 0.0018 0.0011 0.0021 -0.0106 0.0024 -0.0008 0.0299 0.9634 -0.0140 -0.0044 0.0080 0.1379 0.0122 -0.0026 0.0141 0.0303 -0.0041 0.0027 0.0430 0.0067 -0.1088 -0.0136 -0.1896 -0.0200 43. (0.01184) RY*( 2) C 1 s( 0.29%)p99.99( 85.52%)d49.77( 14.19%) 0.0000 0.0054 0.0526 -0.0075 -0.0006 0.0027 0.0801 -0.0034 -0.0122 -0.0050 -0.1324 -0.0054 -0.0060 0.0583 0.9051 0.0848 0.0350 0.0078 -0.0047 -0.1840 0.0051 -0.3203 -0.0081 -0.0133 -0.0005 -0.0718 0.0010 44. (0.01003) RY*( 3) C 1 s( 13.51%)p 6.01( 81.22%)d 0.39( 5.28%) 0.0000 0.0363 0.3579 -0.0741 0.0120 0.0274 0.8961 0.0132 -0.0278 -0.0014 0.0214 0.0010 -0.0010 -0.0062 -0.0822 -0.0098 -0.0059 0.0015 0.0086 0.0377 -0.0017 0.0333 0.0003 0.2000 -0.0055 -0.1005 0.0040 45. (0.00369) RY*( 4) C 1 s( 54.38%)p 0.23( 12.63%)d 0.61( 32.99%) 0.0000 -0.0046 0.7311 0.0762 -0.0597 0.0021 -0.1430 -0.3167 0.0151 -0.0071 0.0288 -0.0546 -0.0025 0.0014 -0.0305 0.0235 0.0056 0.0179 -0.0264 -0.0176 0.0021 -0.0595 -0.0126 -0.4256 -0.0202 0.3746 0.0542 46. (0.00339) RY*( 5) C 1 s( 1.04%)p14.53( 15.12%)d80.61( 83.84%) -0.0000 -0.0000 0.1007 0.0152 -0.0061 -0.0005 -0.0088 -0.0457 0.0198 0.0406 -0.2100 0.3088 0.0130 -0.0028 0.0613 -0.0532 -0.0273 0.0561 0.1308 -0.0269 -0.0071 0.4252 0.0531 -0.4764 -0.0455 -0.6342 -0.0512 47. (0.00304) RY*( 6) C 1 s( 0.01%)p 1.00( 25.83%)d 2.87( 74.16%) -0.0000 0.0002 0.0018 -0.0059 0.0070 -0.0007 0.0052 0.0138 -0.0056 0.0053 -0.0163 0.0395 -0.0060 0.0393 -0.3666 0.3164 0.1419 0.0353 0.0215 -0.1769 0.0211 -0.7264 -0.0555 -0.1926 -0.0174 -0.3727 -0.0345 48. (0.00268) RY*( 7) C 1 s( 0.06%)p73.60( 4.09%)d99.99( 95.85%) -0.0000 -0.0012 0.0235 0.0011 -0.0007 0.0014 -0.0273 0.0116 0.0023 0.0019 -0.0313 0.0129 0.0239 -0.0332 0.1090 0.0890 -0.1319 0.0038 0.0039 0.9361 0.1186 -0.1888 -0.1280 -0.0633 -0.0275 -0.0942 -0.0494 49. (0.00149) RY*( 8) C 1 s( 0.32%)p 9.03( 2.92%)d99.99( 96.75%) 0.0000 -0.0005 0.0428 -0.0313 0.0206 0.0011 -0.0413 0.0536 -0.0535 -0.0454 0.0054 0.0677 -0.1220 -0.0016 0.0002 -0.0112 0.0113 0.9708 -0.0157 0.0081 0.0001 0.0002 0.0319 0.0997 -0.0216 0.0474 -0.1053 50. (0.00064) RY*( 9) C 1 s( 32.10%)p 0.96( 30.81%)d 1.16( 37.09%) -0.0000 -0.0087 0.5563 -0.1037 0.0258 0.0248 -0.3834 0.3818 -0.0447 0.0036 -0.0164 -0.0840 0.0454 -0.0002 -0.0045 0.0426 0.0381 -0.0887 0.0187 -0.0140 0.0076 0.0623 -0.0144 0.4896 0.1337 -0.3173 -0.0118 51. (0.00020) RY*(10) C 1 s( 10.16%)p 6.83( 69.40%)d 2.01( 20.44%) -0.0000 -0.0054 -0.0223 0.2032 0.2446 0.0007 0.0718 0.4948 -0.5921 0.0046 -0.0259 -0.2700 -0.0157 -0.0023 0.0072 0.1286 0.0547 0.0197 0.0464 0.0058 -0.0006 0.0930 -0.0581 -0.3021 -0.1232 0.0908 0.2741 52. (0.00008) RY*(11) C 1 s( 0.39%)p99.99( 85.26%)d36.38( 14.34%) 53. (0.00009) RY*(12) C 1 s( 9.25%)p 6.84( 63.29%)d 2.97( 27.47%) 54. (0.00003) RY*(13) C 1 s( 15.82%)p 4.30( 68.05%)d 1.02( 16.12%) 55. (0.00003) RY*(14) C 1 s( 3.98%)p12.44( 49.49%)d11.70( 46.54%) 56. (0.00000) RY*(15) C 1 s( 85.23%)p 0.15( 13.14%)d 0.02( 1.64%) 57. (0.00000) RY*(16) C 1 s( 0.16%)p99.99( 27.49%)d99.99( 72.35%) 58. (0.00001) RY*(17) C 1 s( 5.23%)p15.37( 80.34%)d 2.76( 14.43%) 59. (0.00000) RY*(18) C 1 s( 0.51%)p27.24( 13.95%)d99.99( 85.54%) 60. (0.00000) RY*(19) C 1 s( 62.48%)p 0.38( 23.64%)d 0.22( 13.88%) 61. (0.00000) RY*(20) C 1 s( 1.14%)p 5.15( 5.89%)d81.34( 92.97%) 62. (0.00001) RY*(21) C 1 s( 1.38%)p 8.66( 11.95%)d62.79( 86.67%) 63. (0.00001) RY*(22) C 1 s( 2.63%)p13.72( 36.11%)d23.28( 61.26%) 64. (0.00668) RY*( 1) C 2 s( 0.03%)p99.99( 93.53%)d99.99( 6.44%) 0.0000 0.0013 -0.0021 0.0130 -0.0126 -0.0079 0.9065 -0.0315 0.0349 0.0018 0.3000 0.0989 -0.0381 0.0026 -0.0855 0.0523 0.0005 0.1002 -0.0086 -0.0067 -0.0050 0.0114 -0.0033 -0.1424 0.1782 -0.0445 0.0038 65. (0.00439) RY*( 2) C 2 s( 4.92%)p16.05( 78.97%)d 3.27( 16.11%) -0.0000 -0.0016 0.2141 -0.0579 -0.0043 0.0036 -0.3082 0.0175 -0.0262 0.0113 0.8314 -0.0206 -0.0362 0.0019 0.0070 0.0213 -0.0045 0.3562 -0.1071 0.0306 -0.0129 0.0039 -0.0064 -0.0751 -0.0522 0.1149 -0.0084 66. (0.00331) RY*( 3) C 2 s( 0.08%)p99.99( 78.66%)d99.99( 21.25%) -0.0000 -0.0003 -0.0124 0.0258 0.0022 0.0004 0.0640 -0.0233 0.0088 0.0004 0.0015 -0.0064 -0.0085 -0.0108 0.8611 0.1996 -0.0197 -0.0085 -0.0031 0.4389 -0.1070 -0.0710 -0.0473 -0.0250 0.0217 -0.0034 -0.0042 67. (0.00219) RY*( 4) C 2 s( 1.83%)p47.05( 86.16%)d 6.56( 12.01%) 0.0000 0.0019 0.1023 0.0885 0.0011 -0.0006 0.0002 0.1073 0.0100 -0.0076 -0.0981 -0.3526 0.0069 0.0065 -0.2720 0.8012 -0.0034 0.0402 -0.0778 0.1013 -0.0316 -0.2185 -0.2068 -0.0673 -0.0439 0.0605 -0.0224 68. (0.00177) RY*( 5) C 2 s( 8.36%)p 5.62( 46.95%)d 5.35( 44.69%) 0.0000 0.0159 0.2872 -0.0210 -0.0204 0.0070 -0.1083 0.0120 -0.0424 -0.0057 -0.2256 0.6223 0.0259 0.0012 -0.0497 0.1196 -0.0091 0.1369 0.1448 0.0401 -0.0150 0.0072 -0.0530 -0.5931 0.0566 0.2162 -0.0292 69. (0.00155) RY*( 6) C 2 s( 35.34%)p 1.32( 46.71%)d 0.51( 17.96%) 0.0000 0.0132 0.5812 -0.1240 0.0029 -0.0081 0.1844 0.3854 0.0154 -0.0221 -0.2311 -0.3636 0.1077 -0.0004 0.0930 -0.2790 -0.0058 0.1541 -0.1430 -0.0117 -0.0092 0.0596 0.1068 0.0034 -0.1298 0.3187 -0.0417 70. (0.00103) RY*( 7) C 2 s( 13.79%)p 2.85( 39.34%)d 3.40( 46.87%) 0.0000 0.0070 -0.0401 0.3690 -0.0100 0.0091 -0.0564 -0.3797 -0.0213 -0.0030 0.0366 -0.4429 -0.1668 -0.0022 0.0218 -0.1401 0.0052 -0.2489 -0.0652 -0.0283 0.0051 0.1299 0.1369 -0.5209 0.1724 0.2441 -0.0738 71. (0.00064) RY*( 8) C 2 s( 26.65%)p 0.43( 11.55%)d 2.32( 61.80%) 0.0000 0.0133 -0.1534 0.4927 0.0004 -0.0009 0.0598 -0.2369 -0.1232 -0.0019 -0.1663 0.1087 -0.0129 -0.0001 -0.0052 -0.0291 -0.0105 0.5519 -0.0004 0.0012 0.0192 -0.0888 0.0217 0.3478 -0.0567 0.4183 -0.0749 72. (0.00051) RY*( 9) C 2 s( 28.72%)p 0.83( 23.77%)d 1.65( 47.51%) -0.0000 -0.0196 0.4733 0.2494 0.0241 -0.0119 -0.0550 -0.3619 0.2269 -0.0197 -0.1122 0.0544 0.1826 -0.0008 -0.0025 0.0512 0.0136 0.1582 -0.2950 -0.0067 -0.0110 0.1259 0.1112 0.0980 0.1748 -0.5426 0.0108 73. (0.00046) RY*(10) C 2 s( 11.93%)p 1.38( 16.43%)d 6.01( 71.65%) 0.0000 0.0063 0.3258 -0.1066 0.0412 -0.0076 0.0345 -0.3540 -0.0346 -0.0063 0.0653 0.0824 -0.0471 0.0068 0.0515 -0.1431 0.0009 -0.3241 -0.0473 -0.1664 0.0487 -0.5459 -0.4401 0.1931 0.0910 0.1992 -0.0462 74. (0.00037) RY*(11) C 2 s( 40.45%)p 0.92( 37.25%)d 0.55( 22.30%) 0.0000 -0.0007 0.1556 0.6164 0.0177 -0.0055 -0.0265 0.4738 0.1405 -0.0075 0.1457 0.2128 -0.2291 0.0007 -0.0579 -0.0574 -0.0432 -0.3557 -0.0055 0.1203 -0.0417 0.1271 -0.1855 0.1623 0.0499 0.0086 -0.0272 75. (0.00037) RY*(12) C 2 s( 9.63%)p 2.16( 20.80%)d 7.22( 69.57%) -0.0000 -0.0077 -0.1543 0.2670 -0.0339 0.0047 -0.0295 0.3247 0.0235 0.0002 0.0035 -0.0505 0.1342 0.0026 0.2573 -0.0531 0.1071 0.1618 -0.0541 -0.5437 0.0695 -0.4806 0.0440 -0.2688 0.0122 -0.2459 0.0181 76. (0.00026) RY*(13) C 2 s( 3.63%)p10.23( 37.13%)d16.31( 59.24%) 0.0000 0.0080 0.1598 -0.1021 0.0169 -0.0042 0.0089 -0.0606 0.1218 -0.0016 0.0194 0.1294 -0.4009 0.0032 0.2018 0.3617 0.0574 -0.1431 0.0655 -0.4977 -0.0788 0.1302 0.4607 0.2173 0.0150 0.1917 0.0163 77. (0.00018) RY*(14) C 2 s( 2.69%)p14.50( 39.03%)d21.65( 58.28%) -0.0000 -0.0009 0.0221 0.1424 0.0784 0.0090 0.0903 -0.1168 -0.2753 0.0002 0.1042 0.0472 0.4991 0.0022 0.1226 0.1241 -0.0002 -0.2020 -0.0101 -0.3214 -0.2647 0.3606 -0.2193 -0.0111 -0.4315 0.0581 0.0276 78. (0.00015) RY*(15) C 2 s( 2.50%)p 9.32( 23.30%)d29.67( 74.20%) 0.0000 0.0010 0.0731 0.1218 0.0696 0.0008 0.0338 0.0032 -0.2457 -0.0008 0.1240 0.1301 0.3529 -0.0011 -0.0814 0.0822 0.0351 -0.3012 -0.0517 0.2474 0.4082 -0.2704 0.5631 0.0542 -0.1170 0.0850 0.0824 79. (0.00007) RY*(16) C 2 s( 1.09%)p22.22( 24.30%)d68.24( 74.61%) 80. (0.00006) RY*(17) C 2 s( 8.47%)p 0.64( 5.43%)d10.17( 86.10%) 81. (0.00002) RY*(18) C 2 s( 0.70%)p 6.45( 4.52%)d99.99( 94.78%) 82. (0.00002) RY*(19) C 2 s( 3.80%)p22.41( 85.11%)d 2.92( 11.10%) 83. (0.00001) RY*(20) C 2 s( 0.01%)p 1.00( 98.06%)d 0.02( 1.94%) 84. (0.00000) RY*(21) C 2 s( 95.34%)p 0.03( 2.86%)d 0.02( 1.81%) 85. (0.00000) RY*(22) C 2 s( 0.12%)p 2.87( 0.34%)d99.99( 99.54%) 86. (0.00729) RY*( 1) C 3 s( 43.69%)p 0.99( 43.10%)d 0.30( 13.21%) -0.0000 -0.0140 0.6600 0.0326 -0.0053 -0.0046 -0.5891 0.0625 -0.0017 0.0096 -0.2428 0.1224 -0.0662 0.0008 -0.0313 -0.0246 0.0059 -0.2529 0.1271 -0.0163 -0.0043 -0.0102 0.0130 0.0774 -0.0910 0.1527 0.1175 87. (0.00563) RY*( 2) C 3 s( 1.55%)p62.03( 95.93%)d 1.63( 2.52%) -0.0000 -0.0379 -0.0067 0.1092 0.0455 -0.0001 0.3334 -0.0666 -0.0504 -0.0077 -0.9072 -0.0278 0.0412 -0.0003 -0.1191 0.0350 -0.0111 0.0653 0.0755 0.0167 -0.0024 -0.0069 -0.0649 -0.1032 -0.0015 0.0063 -0.0077 88. (0.00363) RY*( 3) C 3 s( 25.72%)p 2.17( 55.80%)d 0.72( 18.47%) 0.0000 0.0207 0.5062 -0.0245 0.0023 -0.0103 0.6844 0.0234 0.0499 0.0257 0.2002 0.1636 -0.1121 0.0089 0.0771 -0.0107 0.0150 -0.2577 0.0817 -0.0066 0.0382 -0.0144 0.0221 0.0367 0.2649 0.1362 0.1391 89. (0.00211) RY*( 4) C 3 s( 9.63%)p 7.16( 68.93%)d 2.23( 21.43%) 0.0000 0.0054 0.0570 0.3014 -0.0471 0.0082 0.0051 -0.0562 -0.1306 0.0073 -0.0073 -0.0764 -0.1070 0.0138 0.6608 0.4596 0.0592 0.1228 0.0652 -0.0634 0.1345 0.3788 -0.0713 -0.0276 -0.1491 0.0356 0.0083 90. (0.00102) RY*( 5) C 3 s( 29.59%)p 1.11( 32.79%)d 1.27( 37.61%) 0.0000 0.0074 0.0648 0.5380 0.0470 0.0091 0.0465 0.0371 -0.1533 0.0087 0.0158 -0.1594 0.0133 -0.0042 0.2204 -0.4754 0.0173 0.0704 -0.1868 0.1433 0.0574 -0.2821 0.4513 -0.0628 -0.1358 0.0165 0.0806 91. (0.00088) RY*( 6) C 3 s( 5.91%)p 3.59( 21.20%)d12.32( 72.88%) 0.0000 0.0077 0.1329 0.1860 -0.0826 0.0020 0.0544 -0.1781 -0.1313 0.0039 0.1500 -0.0613 -0.1455 0.0058 -0.3054 -0.1157 -0.0771 0.1782 0.2167 0.6685 -0.0889 0.3199 -0.2386 -0.0164 -0.1702 0.0068 -0.0823 92. (0.00056) RY*( 7) C 3 s( 18.99%)p 0.45( 8.50%)d 3.82( 72.51%) 0.0000 -0.0093 0.0833 0.4225 0.0663 0.0062 -0.0711 -0.0613 0.1008 -0.0002 -0.0184 -0.1111 0.1192 0.0030 -0.1507 0.1254 -0.0259 -0.1511 -0.5548 0.0103 -0.0720 0.1453 -0.2167 0.3201 0.4121 -0.1426 -0.1688 93. (0.00038) RY*( 8) C 3 s( 11.78%)p 1.94( 22.84%)d 5.55( 65.38%) 0.0000 0.0118 0.2042 0.2744 -0.0260 0.0020 0.1332 0.0257 -0.1777 0.0036 0.1775 -0.0974 0.1785 0.0064 -0.3237 0.0046 -0.0260 0.2373 0.0527 -0.5984 -0.2253 -0.0130 -0.2342 -0.0697 -0.3503 0.0567 0.0008 94. (0.00024) RY*( 9) C 3 s( 2.00%)p 7.21( 14.39%)d41.89( 83.62%) 0.0000 0.0099 -0.0902 0.1003 0.0409 0.0093 -0.0732 -0.0579 0.1365 -0.0117 -0.0306 -0.0373 -0.3310 -0.0013 -0.0246 -0.0607 0.0110 0.5004 0.2493 -0.1276 -0.0239 -0.0947 0.0252 0.4879 0.3259 0.3522 0.1697 95. (0.00020) RY*(10) C 3 s( 22.20%)p 1.10( 24.32%)d 2.41( 53.48%) 0.0000 0.0094 -0.2240 0.4143 -0.0060 -0.0033 -0.1168 -0.0791 0.3268 0.0148 0.0736 0.0153 -0.2856 -0.0016 -0.1426 0.0933 -0.0005 -0.2569 0.1839 -0.0741 0.0300 -0.1137 -0.1443 -0.5608 0.1910 0.1122 0.1768 96. (0.00010) RY*(11) C 3 s( 7.26%)p 6.26( 45.44%)d 6.52( 47.30%) 97. (0.00006) RY*(12) C 3 s( 12.07%)p 5.05( 61.00%)d 2.23( 26.93%) 98. (0.00007) RY*(13) C 3 s( 12.88%)p 1.55( 20.02%)d 5.21( 67.10%) 99. (0.00004) RY*(14) C 3 s( 2.07%)p29.89( 61.78%)d17.49( 36.16%) 100. (0.00004) RY*(15) C 3 s( 3.42%)p 7.40( 25.34%)d20.81( 71.23%) 101. (0.00001) RY*(16) C 3 s( 0.48%)p17.27( 8.27%)d99.99( 91.25%) 102. (0.00002) RY*(17) C 3 s( 22.53%)p 2.37( 53.43%)d 1.07( 24.04%) 103. (0.00001) RY*(18) C 3 s( 10.52%)p 3.46( 36.36%)d 5.05( 53.13%) 104. (0.00002) RY*(19) C 3 s( 0.69%)p96.76( 66.73%)d47.24( 32.58%) 105. (0.00000) RY*(20) C 3 s( 56.23%)p 0.69( 38.53%)d 0.09( 5.24%) 106. (0.00000) RY*(21) C 3 s( 0.41%)p99.99( 93.54%)d14.74( 6.05%) 107. (0.00001) RY*(22) C 3 s( 0.61%)p 2.98( 1.81%)d99.99( 97.58%) 108. (0.00642) RY*( 1) C 4 s( 22.73%)p 2.96( 67.19%)d 0.44( 10.08%) 0.0000 0.0030 0.4762 0.0128 -0.0205 0.0562 -0.2480 0.0247 -0.0509 -0.0993 0.7705 -0.0219 0.0057 0.0013 -0.0015 -0.0015 -0.0031 0.2014 -0.1721 -0.0058 0.0052 0.0166 -0.0025 0.1213 -0.1227 -0.0146 0.0162 109. (0.00271) RY*( 2) C 4 s( 1.47%)p64.36( 94.42%)d 2.80( 4.11%) 0.0000 0.0169 0.1195 -0.0094 -0.0022 -0.0651 -0.8629 0.1342 0.0882 -0.0482 -0.3982 0.0355 0.0790 -0.0015 0.0280 -0.0215 0.0012 0.0251 0.0053 0.0168 0.0007 -0.0280 0.0142 0.1750 -0.0905 -0.0157 0.0100 110. (0.00153) RY*( 3) C 4 s( 64.01%)p 0.47( 30.13%)d 0.09( 5.87%) 0.0000 0.0503 0.7815 -0.1612 -0.0281 0.0271 0.3151 -0.0129 0.0025 -0.0801 -0.4325 -0.0136 0.0758 0.0029 -0.0346 0.0157 -0.0131 0.1697 -0.0428 0.0027 -0.0219 0.0388 -0.0304 0.0578 0.1447 0.0185 -0.0221 111. (0.00061) RY*( 4) C 4 s( 0.20%)p99.99( 97.11%)d13.42( 2.69%) 0.0000 0.0037 0.0324 0.0300 -0.0063 -0.0017 0.0200 0.0148 -0.0010 -0.0008 0.0003 -0.0305 0.0228 0.0170 0.8070 0.5578 0.0794 -0.0598 0.0029 -0.0590 0.0721 0.0588 0.1004 0.0255 0.0189 -0.0067 0.0040 112. (0.00033) RY*( 5) C 4 s( 1.31%)p21.17( 27.80%)d53.98( 70.89%) 0.0000 0.0057 0.0903 0.0696 0.0096 -0.0008 0.0315 -0.1425 -0.0306 -0.0101 0.0036 -0.0771 0.0756 -0.0099 0.1980 -0.4101 0.1912 -0.1362 0.0145 0.1636 0.4250 -0.5182 0.4603 0.0207 0.0328 -0.0272 0.0001 113. (0.00026) RY*( 6) C 4 s( 19.17%)p 0.18( 3.41%)d 4.04( 77.42%) 0.0000 0.0124 0.2391 0.3665 -0.0056 -0.0229 -0.0712 0.0468 0.0816 -0.0093 0.0984 0.0185 0.0020 0.0057 -0.0063 -0.0821 -0.0525 -0.6919 0.1128 0.0476 -0.0987 0.1617 -0.1163 -0.0676 0.3983 -0.2457 0.0866 114. (0.00017) RY*( 7) C 4 s( 2.86%)p 9.66( 27.65%)d24.27( 69.48%) 0.0000 0.0071 0.0407 0.1463 -0.0743 -0.0067 0.1115 -0.0217 -0.4904 -0.0169 -0.0586 -0.0435 0.0214 -0.0127 0.1025 -0.0789 -0.0112 -0.2260 0.1345 0.0426 -0.4319 -0.2577 -0.1599 0.4306 -0.3882 0.0949 -0.0129 115. (0.00014) RY*( 8) C 4 s( 10.81%)p 2.44( 26.42%)d 5.81( 62.77%) -0.0000 -0.0057 -0.0235 0.3084 -0.1114 -0.0052 0.0709 0.2397 -0.3950 0.0014 -0.0813 0.0462 -0.1551 0.0202 -0.1110 0.0119 -0.0053 0.1102 0.0868 0.1022 0.5033 0.4780 0.1521 0.2729 -0.0795 -0.1085 0.0050 116. (0.00011) RY*( 9) C 4 s( 5.37%)p 0.85( 4.57%)d16.77( 90.06%) -0.0000 -0.0362 -0.1079 0.2016 0.0102 -0.0192 0.0757 -0.0365 0.1208 0.0363 -0.0196 0.1137 0.0687 -0.0107 0.0623 -0.0155 0.0087 0.4160 0.0277 0.0685 -0.1979 -0.1789 -0.0399 0.2352 0.1506 -0.7526 0.0706 117. (0.00008) RY*(10) C 4 s( 3.81%)p24.22( 92.36%)d 1.00( 3.82%) 118. (0.00004) RY*(11) C 4 s( 1.74%)p34.42( 60.00%)d21.95( 38.26%) 119. (0.00003) RY*(12) C 4 s( 17.05%)p 0.45( 7.75%)d 4.41( 75.20%) 120. (0.00003) RY*(13) C 4 s( 30.96%)p 0.64( 19.91%)d 1.59( 49.13%) 121. (0.00001) RY*(14) C 4 s( 13.43%)p 0.60( 8.08%)d 5.84( 78.50%) 122. (0.00002) RY*(15) C 4 s( 1.15%)p16.15( 18.52%)d70.03( 80.33%) 123. (0.00001) RY*(16) C 4 s( 2.70%)p31.66( 85.59%)d 4.33( 11.70%) 124. (0.00001) RY*(17) C 4 s( 2.88%)p15.56( 44.85%)d18.13( 52.27%) 125. (0.00000) RY*(18) C 4 s( 0.01%)p59.60( 0.86%)d99.99( 99.12%) 126. (0.00000) RY*(19) C 4 s( 0.01%)p 1.00( 96.23%)d 0.04( 3.76%) 127. (0.00000) RY*(20) C 4 s( 0.20%)p99.99( 87.21%)d62.19( 12.59%) 128. (0.00000) RY*(21) C 4 s( 96.58%)p 0.01( 1.36%)d 0.02( 2.06%) 129. (0.00000) RY*(22) C 4 s( 0.03%)p42.60( 1.27%)d99.99( 98.70%) 130. (0.01001) RY*( 1) C 5 s( 2.40%)p37.77( 90.84%)d 2.81( 6.76%) 0.0000 -0.0062 0.1467 -0.0500 0.0018 -0.0326 0.5453 -0.0738 -0.0225 0.0383 0.7704 0.0817 -0.0478 0.0026 0.0048 0.0026 0.0019 0.0019 -0.0886 0.0124 -0.0052 0.0025 0.0005 -0.1659 -0.1360 0.1045 -0.0509 131. (0.00683) RY*( 2) C 5 s( 1.75%)p53.38( 93.32%)d 2.82( 4.93%) 0.0000 -0.0281 0.1221 0.0384 0.0179 -0.0146 0.7799 0.1060 0.0755 -0.0409 -0.5458 -0.0293 0.0858 -0.0026 0.0005 -0.0031 0.0027 -0.0974 0.1118 -0.0033 0.0037 0.0020 0.0055 0.0808 -0.1436 0.0061 0.0092 132. (0.00124) RY*( 3) C 5 s( 0.03%)p99.99( 88.50%)d99.99( 11.47%) 0.0000 -0.0001 0.0033 0.0178 -0.0009 -0.0010 -0.0014 -0.0090 0.0091 0.0018 -0.0052 -0.0031 -0.0093 -0.0344 0.8438 -0.3943 0.1269 0.0078 -0.0141 -0.0865 -0.0431 0.2128 0.2425 -0.0186 0.0148 0.0013 0.0206 133. (0.00082) RY*( 4) C 5 s( 13.09%)p 0.92( 12.11%)d 5.71( 74.80%) -0.0000 0.0102 0.3617 0.0002 0.0006 0.0074 0.0100 -0.1757 -0.0950 -0.0118 -0.2419 -0.1468 -0.0038 0.0003 -0.0242 0.0128 0.0060 0.2290 -0.4240 0.0408 -0.0284 0.0112 -0.0029 -0.6161 0.2964 0.1856 -0.1064 134. (0.00060) RY*( 5) C 5 s( 0.54%)p39.04( 21.21%)d99.99( 78.25%) 0.0000 -0.0010 -0.0413 0.0598 -0.0124 -0.0015 -0.0024 0.0102 0.0306 0.0013 0.0061 -0.0324 -0.0163 -0.0028 0.0044 0.4323 0.1509 -0.0236 -0.0088 0.5793 -0.3389 0.4518 0.3517 0.0140 -0.0263 -0.0232 0.0461 135. (0.00039) RY*( 6) C 5 s( 28.49%)p 0.60( 16.96%)d 1.91( 54.55%) -0.0000 -0.0011 0.5153 0.1255 -0.0604 0.0090 -0.1417 0.0317 -0.1383 0.0098 0.0334 0.2818 0.2199 0.0001 -0.0001 0.0089 0.0156 -0.4407 0.4628 0.0071 -0.0009 0.0227 0.0012 -0.2846 0.0833 -0.2118 0.0607 136. (0.00017) RY*( 7) C 5 s( 41.41%)p 0.08( 3.12%)d 1.34( 55.46%) -0.0000 0.0184 0.6418 0.0137 0.0413 0.0407 -0.0969 0.0044 -0.0036 0.0025 0.0290 -0.0230 -0.1353 0.0003 0.0043 0.0216 -0.0027 0.1536 0.0199 0.0104 -0.0074 -0.0067 0.0592 0.5956 0.0916 0.3870 -0.1187 137. (0.00010) RY*( 8) C 5 s( 19.75%)p 1.78( 35.25%)d 2.28( 45.00%) 0.0000 -0.0037 -0.1472 0.4171 0.0433 -0.0075 0.1238 0.4244 0.2656 0.0004 0.1003 0.0346 -0.2721 0.0001 0.0261 0.0206 0.0031 0.0321 0.1643 0.0157 -0.0212 -0.0509 -0.0722 -0.0584 0.6345 0.0618 -0.0599 138. (0.00004) RY*( 9) C 5 s( 8.61%)p 1.17( 10.08%)d 9.44( 81.31%) 139. (0.00004) RY*(10) C 5 s( 12.29%)p 0.24( 2.97%)d 6.90( 84.75%) 140. (0.00003) RY*(11) C 5 s( 12.60%)p 5.91( 74.40%)d 1.03( 13.00%) 141. (0.00004) RY*(12) C 5 s( 7.57%)p 1.58( 11.97%)d10.63( 80.46%) 142. (0.00002) RY*(13) C 5 s( 1.07%)p72.92( 78.08%)d19.47( 20.85%) 143. (0.00001) RY*(14) C 5 s( 38.07%)p 0.67( 25.59%)d 0.95( 36.34%) 144. (0.00001) RY*(15) C 5 s( 10.24%)p 7.49( 76.67%)d 1.28( 13.09%) 145. (0.00000) RY*(16) C 5 s( 0.02%)p48.87( 0.96%)d99.99( 99.02%) 146. (0.00000) RY*(17) C 5 s( 1.74%)p 2.19( 3.82%)d54.15( 94.44%) 147. (0.00001) RY*(18) C 5 s( 0.71%)p96.58( 68.92%)d42.55( 30.36%) 148. (0.00000) RY*(19) C 5 s( 1.17%)p71.91( 84.03%)d12.66( 14.80%) 149. (0.00000) RY*(20) C 5 s( 0.04%)p99.99( 98.23%)d43.43( 1.73%) 150. (0.00000) RY*(21) C 5 s( 97.70%)p 0.01( 0.58%)d 0.02( 1.72%) 151. (0.00000) RY*(22) C 5 s( 0.87%)p 2.95( 2.56%)d99.99( 96.58%) 152. (0.00725) RY*( 1) C 6 s( 2.89%)p31.05( 89.59%)d 2.61( 7.53%) 0.0000 -0.0191 0.1604 -0.0526 0.0002 -0.0160 0.4068 -0.0101 0.0031 -0.0219 0.8487 -0.0864 0.0220 -0.0011 0.0355 0.0038 0.0031 0.0585 -0.2304 0.0022 -0.0073 -0.0047 -0.0016 -0.0194 0.1330 0.0245 0.0013 153. (0.00265) RY*( 2) C 6 s( 0.10%)p99.99( 90.70%)d92.97( 9.20%) 0.0000 0.0009 0.0306 -0.0072 0.0020 -0.0059 -0.1051 0.0465 0.0071 0.0043 0.0190 0.0223 -0.0129 -0.0267 0.8881 0.3196 0.0316 -0.0320 0.0307 -0.1226 0.0251 -0.2464 0.1137 -0.0067 -0.0000 -0.0199 0.0185 154. (0.00234) RY*( 3) C 6 s( 0.80%)p99.99( 97.32%)d 2.35( 1.88%) 0.0000 0.0019 0.0868 -0.0124 0.0175 -0.0454 -0.7991 0.3644 0.1022 0.0222 0.3988 -0.0993 -0.0880 0.0044 -0.0961 -0.0539 -0.0056 -0.0801 0.0727 0.0139 0.0002 0.0409 -0.0215 0.0388 -0.0343 -0.0384 0.0257 155. (0.00129) RY*( 4) C 6 s( 65.55%)p 0.25( 16.53%)d 0.27( 17.93%) -0.0000 0.0099 0.8075 -0.0544 0.0174 0.0187 0.1328 0.1361 -0.1826 0.0100 -0.0718 0.2913 -0.0638 0.0009 -0.0344 -0.0039 0.0040 -0.2591 0.2795 -0.0005 0.0070 0.0230 -0.0179 0.1496 -0.0906 -0.0180 0.0472 156. (0.00044) RY*( 5) C 6 s( 0.01%)p99.99( 4.69%)d99.99( 95.30%) -0.0000 0.0001 -0.0047 0.0094 -0.0011 0.0016 0.0168 0.0405 -0.0066 -0.0011 -0.0086 -0.0382 0.0009 0.0054 0.0182 0.1934 -0.0750 0.0102 0.0169 -0.4699 -0.6054 0.5670 0.2051 0.0002 -0.0027 0.0392 0.0129 157. (0.00032) RY*( 6) C 6 s( 1.92%)p18.22( 35.05%)d32.75( 63.02%) -0.0000 0.0001 0.1357 0.0240 0.0161 0.0146 0.0281 0.3706 -0.3621 0.0014 -0.1246 -0.1954 0.1642 -0.0005 0.0167 -0.0087 0.0076 0.3251 -0.4809 0.0165 0.0082 -0.0168 0.0133 -0.0195 -0.5352 -0.0515 0.0539 158. (0.00023) RY*( 7) C 6 s( 12.87%)p 2.98( 38.39%)d 3.79( 48.74%) -0.0000 0.0035 0.0681 0.3522 -0.0021 0.0015 0.0297 -0.2771 0.0586 -0.0028 0.0478 -0.5297 -0.1391 -0.0004 0.0132 -0.0126 -0.0171 -0.3222 0.0918 -0.0153 0.0124 -0.0430 0.0395 0.2240 -0.3975 0.2668 -0.3032 159. (0.00011) RY*( 8) C 6 s( 7.38%)p 4.36( 32.19%)d 8.19( 60.43%) -0.0000 0.0168 0.2696 -0.0211 0.0183 0.0239 0.0791 0.2894 0.2701 0.0114 -0.1715 -0.2691 -0.2351 -0.0005 -0.0003 0.0230 -0.0261 0.4064 0.0980 0.0443 0.0086 -0.0404 0.0038 -0.3257 0.2650 0.4578 -0.2000 160. (0.00007) RY*( 9) C 6 s( 10.45%)p 3.48( 36.40%)d 5.09( 53.15%) 161. (0.00006) RY*(10) C 6 s( 22.16%)p 2.71( 60.00%)d 0.81( 17.84%) 162. (0.00004) RY*(11) C 6 s( 0.42%)p99.99( 54.60%)d99.99( 44.99%) 163. (0.00003) RY*(12) C 6 s( 21.09%)p 1.28( 26.95%)d 2.46( 51.96%) 164. (0.00002) RY*(13) C 6 s( 41.38%)p 0.22( 9.13%)d 1.20( 49.49%) 165. (0.00002) RY*(14) C 6 s( 9.58%)p 1.77( 17.01%)d 7.66( 73.41%) 166. (0.00001) RY*(15) C 6 s( 0.40%)p99.99( 42.37%)d99.99( 57.24%) 167. (0.00000) RY*(16) C 6 s( 0.10%)p48.66( 4.97%)d99.99( 94.93%) 168. (0.00000) RY*(17) C 6 s( 11.54%)p 4.65( 53.60%)d 3.02( 34.86%) 169. (0.00000) RY*(18) C 6 s( 0.09%)p34.24( 2.99%)d99.99( 96.92%) 170. (0.00001) RY*(19) C 6 s( 0.09%)p99.99( 96.42%)d40.59( 3.49%) 171. (0.00001) RY*(20) C 6 s( 6.50%)p12.92( 84.00%)d 1.46( 9.50%) 172. (0.00000) RY*(21) C 6 s( 83.98%)p 0.06( 5.19%)d 0.13( 10.83%) 173. (0.00000) RY*(22) C 6 s( 0.86%)p 2.39( 2.06%)d99.99( 97.08%) 174. (0.00610) RY*( 1) C 7 s( 0.27%)p99.99( 87.59%)d45.09( 12.14%) -0.0000 0.0210 0.0463 -0.0076 -0.0071 -0.0067 0.5994 -0.0410 -0.0285 0.0214 -0.7029 0.1313 -0.0387 0.0010 -0.0238 -0.0122 -0.0004 0.1530 -0.2687 0.0061 0.0016 0.0050 0.0070 0.0931 -0.1282 0.0163 -0.0187 175. (0.00262) RY*( 2) C 7 s( 0.25%)p99.99( 82.75%)d68.32( 17.00%) -0.0000 -0.0016 0.0490 -0.0093 0.0013 0.0052 0.1493 0.0128 -0.0154 0.0042 0.0945 -0.0015 -0.0094 -0.0298 0.7351 0.5039 0.0238 0.0057 0.0056 0.0257 -0.1988 -0.3595 0.0120 -0.0101 -0.0110 0.0079 -0.0059 176. (0.00235) RY*( 3) C 7 s( 0.50%)p99.99( 97.05%)d 4.87( 2.44%) -0.0000 -0.0123 0.0522 -0.0451 0.0098 0.0334 0.7338 -0.0994 -0.1244 0.0139 0.5926 -0.1642 -0.0381 0.0052 -0.1198 -0.1067 -0.0037 -0.0027 0.0886 -0.0105 0.0399 0.0606 0.0007 -0.0155 -0.0438 0.0856 -0.0416 177. (0.00133) RY*( 4) C 7 s( 62.22%)p 0.08( 5.25%)d 0.52( 32.53%) -0.0000 0.0073 0.7874 -0.0194 0.0415 -0.0148 -0.1579 0.0301 0.0332 0.0057 0.1372 -0.0038 -0.0546 0.0012 -0.0563 0.0133 -0.0123 0.4862 -0.2134 -0.0357 -0.0113 -0.0094 -0.0056 0.1466 -0.0434 0.1194 -0.0654 178. (0.00098) RY*( 5) C 7 s( 0.16%)p99.99( 53.78%)d99.99( 46.06%) -0.0000 -0.0007 0.0391 -0.0078 0.0008 -0.0012 -0.0217 -0.0241 0.0167 -0.0010 0.0033 -0.0136 -0.0014 0.0085 0.4779 -0.5398 0.1284 0.0432 -0.0176 0.5367 0.3340 0.0846 0.2248 0.0253 -0.0038 -0.0180 0.0107 179. (0.00036) RY*( 6) C 7 s( 11.89%)p 4.05( 48.11%)d 3.36( 40.00%) -0.0000 -0.0081 0.2952 0.1776 -0.0123 -0.0116 0.0368 -0.2627 0.3921 -0.0005 -0.1663 -0.4418 0.1831 -0.0006 0.0130 0.0156 -0.0076 -0.2323 0.3681 -0.0342 0.0092 0.0213 -0.0151 0.0940 -0.3629 -0.2392 0.1044 180. (0.00032) RY*( 7) C 7 s( 13.86%)p 2.27( 31.40%)d 3.95( 54.74%) -0.0000 -0.0115 0.0269 0.3698 -0.0316 -0.0113 -0.0168 -0.1729 -0.2924 -0.0084 -0.0870 -0.3855 -0.2045 -0.0001 -0.0011 0.0101 -0.0080 0.2249 -0.1242 0.0091 -0.0102 -0.0031 -0.0022 -0.5719 0.2288 -0.2877 0.1380 181. (0.00016) RY*( 8) C 7 s( 18.54%)p 0.82( 15.23%)d 3.57( 66.23%) -0.0000 0.0137 0.3955 -0.1688 -0.0191 -0.0188 0.0743 0.1260 0.0890 0.0112 -0.1264 0.2743 -0.1185 0.0033 -0.0263 -0.1155 -0.0560 -0.3829 0.2502 -0.0621 0.0474 -0.1719 0.0910 -0.5916 0.0919 0.2201 -0.0479 182. (0.00010) RY*( 9) C 7 s( 2.26%)p12.05( 27.26%)d31.15( 70.47%) 0.0000 0.0226 0.0456 0.1392 0.0255 -0.0084 -0.0991 -0.2959 -0.2036 0.0086 -0.1061 -0.1696 -0.1312 -0.0049 0.1015 0.2282 0.1186 -0.2236 -0.0134 0.0887 0.0981 0.4296 -0.1955 0.0197 -0.0103 0.6123 -0.1974 183. (0.00007) RY*(10) C 7 s( 2.46%)p16.73( 41.08%)d22.99( 56.46%) 184. (0.00004) RY*(11) C 7 s( 18.14%)p 1.21( 21.97%)d 3.30( 59.89%) 185. (0.00004) RY*(12) C 7 s( 31.82%)p 1.03( 32.87%)d 1.11( 35.31%) 186. (0.00005) RY*(13) C 7 s( 12.70%)p 0.52( 6.58%)d 6.36( 80.72%) 187. (0.00001) RY*(14) C 7 s( 25.59%)p 0.90( 22.99%)d 2.01( 51.41%) 188. (0.00002) RY*(15) C 7 s( 7.49%)p 8.00( 59.97%)d 4.34( 32.54%) 189. (0.00002) RY*(16) C 7 s( 16.68%)p 4.69( 78.23%)d 0.30( 5.09%) 190. (0.00002) RY*(17) C 7 s( 14.54%)p 2.21( 32.18%)d 3.66( 53.27%) 191. (0.00000) RY*(18) C 7 s( 4.64%)p 2.08( 9.65%)d18.46( 85.71%) 192. (0.00001) RY*(19) C 7 s( 2.84%)p 7.22( 20.49%)d27.03( 76.67%) 193. (0.00000) RY*(20) C 7 s( 52.71%)p 0.62( 32.49%)d 0.28( 14.80%) 194. (0.00000) RY*(21) C 7 s( 0.07%)p99.99( 91.31%)d99.99( 8.62%) 195. (0.00000) RY*(22) C 7 s( 0.49%)p 3.82( 1.89%)d99.99( 97.62%) 196. (0.00069) RY*( 1) H 8 s( 98.53%)p 0.01( 1.47%) -0.0023 0.9926 0.0081 -0.1210 -0.0095 0.0042 197. (0.00026) RY*( 2) H 8 s( 0.23%)p99.99( 99.77%) 0.0002 0.0020 0.0481 -0.0158 0.0081 -0.9987 198. (0.00023) RY*( 3) H 8 s( 88.95%)p 0.12( 11.05%) 0.0028 -0.0291 0.9427 -0.1514 -0.2924 0.0454 199. (0.00007) RY*( 4) H 8 s( 6.46%)p14.49( 93.54%) 200. (0.00006) RY*( 5) H 8 s( 5.87%)p16.03( 94.13%) 201. (0.00131) RY*( 1) H 9 s( 99.73%)p 0.00( 0.27%) -0.0013 0.9986 0.0020 -0.0440 -0.0277 0.0049 202. (0.00023) RY*( 2) H 9 s( 2.32%)p42.10( 97.68%) 0.0003 0.0040 0.1523 -0.0197 0.0119 -0.9881 203. (0.00020) RY*( 3) H 9 s( 95.64%)p 0.05( 4.36%) 0.0021 -0.0101 0.9779 -0.1167 -0.0832 0.1520 204. (0.00005) RY*( 4) H 9 s( 0.74%)p99.99( 99.26%) 205. (0.00005) RY*( 5) H 9 s( 1.62%)p60.89( 98.38%) 206. (0.00426) RY*( 1) H 10 s( 99.30%)p 0.01( 0.70%) 0.0065 0.9965 -0.0012 -0.0413 -0.0727 -0.0012 207. (0.00018) RY*( 2) H 10 s( 93.62%)p 0.07( 6.38%) 0.0028 -0.0097 0.9675 -0.2525 -0.0043 -0.0001 208. (0.00019) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0002 0.0000 0.0015 0.0057 -0.0196 0.9998 209. (0.00006) RY*( 4) H 10 s( 0.70%)p99.99( 99.30%) 210. (0.00004) RY*( 5) H 10 s( 6.40%)p14.62( 93.60%) 211. (0.00397) RY*( 1) N 11 s( 2.38%)p38.75( 92.08%)d 2.33( 5.54%) -0.0000 0.0099 -0.0029 0.1538 0.0012 0.0053 -0.3612 0.1336 0.0185 0.0014 0.0264 -0.0377 -0.0013 0.0459 -0.8760 0.0084 -0.0208 0.0063 -0.0245 -0.1008 -0.0509 -0.1873 -0.0682 -0.0375 -0.0096 0.0225 -0.0165 212. (0.00279) RY*( 2) N 11 s( 57.85%)p 0.61( 35.55%)d 0.11( 6.61%) 0.0000 -0.0067 0.7604 0.0098 -0.0105 -0.0310 -0.4337 0.2585 0.0292 -0.0007 0.2143 0.0948 -0.0326 -0.0098 0.1972 -0.0615 -0.0015 0.0386 -0.0912 -0.0307 0.0226 0.0867 -0.0001 0.1678 -0.1062 -0.0879 0.0112 213. (0.00182) RY*( 3) N 11 s( 23.44%)p 2.85( 66.78%)d 0.42( 9.79%) 0.0000 -0.0003 0.4827 0.0366 -0.0047 0.0103 0.6518 -0.0721 -0.0021 -0.0178 -0.3179 0.1966 0.0049 -0.0050 -0.2834 -0.1285 -0.0262 0.0627 0.0542 0.0129 -0.0717 -0.0986 -0.0208 0.2604 0.0492 -0.0705 0.0185 214. (0.00036) RY*( 4) N 11 s( 3.18%)p19.22( 61.05%)d11.26( 35.77%) -0.0000 -0.0005 0.0253 0.1746 0.0255 -0.0122 -0.2727 0.0216 -0.0726 -0.0408 -0.7131 -0.0653 -0.0794 0.0297 0.0916 -0.0068 0.0141 -0.4392 0.0122 0.0532 0.0150 0.1453 -0.0254 0.1552 -0.0533 0.3247 -0.0865 215. (0.00018) RY*( 5) N 11 s( 9.77%)p 1.80( 17.61%)d 7.43( 72.61%) 0.0000 0.0012 0.2564 -0.1786 -0.0090 0.0115 0.2090 0.0660 -0.1133 -0.0066 0.1209 -0.2686 0.0102 -0.0124 -0.1189 0.1162 -0.0204 -0.6083 0.0464 -0.0015 0.0759 0.1814 -0.0962 -0.5208 0.0398 -0.1805 0.0246 216. (0.00014) RY*( 6) N 11 s( 19.49%)p 1.07( 20.85%)d 3.06( 59.66%) -0.0000 -0.0068 -0.0932 0.4306 0.0272 -0.0228 0.0377 -0.1658 -0.0445 0.0213 0.2068 0.2247 -0.2798 -0.0006 -0.0527 0.0474 -0.0081 -0.1097 0.1700 -0.4057 0.0554 0.5437 -0.1032 0.1803 0.1709 -0.1302 0.0554 217. (0.00010) RY*( 7) N 11 s( 7.95%)p 7.58( 60.29%)d 3.99( 31.75%) 218. (0.00008) RY*( 8) N 11 s( 0.71%)p93.70( 66.30%)d46.63( 32.99%) 219. (0.00005) RY*( 9) N 11 s( 2.00%)p15.68( 31.28%)d33.44( 66.72%) 220. (0.00005) RY*(10) N 11 s( 18.76%)p 1.64( 30.79%)d 2.69( 50.45%) 221. (0.00005) RY*(11) N 11 s( 37.23%)p 1.01( 37.43%)d 0.68( 25.34%) 222. (0.00002) RY*(12) N 11 s( 0.47%)p72.07( 33.58%)d99.99( 65.95%) 223. (0.00001) RY*(13) N 11 s( 7.43%)p10.34( 76.79%)d 2.13( 15.79%) 224. (0.00000) RY*(14) N 11 s( 1.15%)p 3.54( 4.07%)d82.35( 94.78%) 225. (0.00001) RY*(15) N 11 s( 4.70%)p15.60( 73.31%)d 4.68( 21.99%) 226. (0.00000) RY*(16) N 11 s( 0.44%)p 8.74( 3.82%)d99.99( 95.74%) 227. (0.00000) RY*(17) N 11 s( 99.80%)p 0.00( 0.14%)d 0.00( 0.06%) 228. (0.00000) RY*(18) N 11 s( 0.11%)p17.85( 1.98%)d99.99( 97.90%) 229. (0.00000) RY*(19) N 11 s( 0.42%)p99.99( 97.35%)d 5.32( 2.23%) 230. (0.00000) RY*(20) N 11 s( 2.23%)p 4.28( 9.55%)d39.56( 88.22%) 231. (0.00001) RY*(21) N 11 s( 0.55%)p99.99( 79.55%)d36.46( 19.91%) 232. (0.00000) RY*(22) N 11 s( 0.07%)p 7.81( 0.54%)d99.99( 99.39%) 233. (0.00117) RY*( 1) H 12 s( 87.65%)p 0.14( 12.35%) -0.0078 0.9257 -0.1396 -0.0042 -0.1187 0.3307 234. (0.00079) RY*( 2) H 12 s( 60.13%)p 0.66( 39.87%) 0.0016 0.2864 0.7206 -0.3143 -0.1018 -0.5381 235. (0.00022) RY*( 3) H 12 s( 6.98%)p13.33( 93.02%) 0.0035 -0.1544 0.2143 0.2908 -0.8965 0.2046 236. (0.00017) RY*( 4) H 12 s( 36.90%)p 1.71( 63.10%) -0.0011 -0.0042 0.6075 0.5290 0.4142 0.4238 237. (0.00003) RY*( 5) H 12 s( 8.38%)p10.93( 91.62%) 238. (0.00667) RY*( 1) H 13 s( 99.54%)p 0.00( 0.46%) -0.0145 0.9976 0.0005 0.0406 -0.0505 0.0188 239. (0.00073) RY*( 2) H 13 s( 66.13%)p 0.51( 33.87%) 0.0042 0.0096 0.8131 -0.2570 -0.1920 -0.4856 240. (0.00019) RY*( 3) H 13 s( 17.40%)p 4.75( 82.60%) -0.0004 -0.0032 0.4171 -0.3066 0.0131 0.8555 241. (0.00015) RY*( 4) H 13 s( 11.35%)p 7.81( 88.65%) -0.0015 0.0222 0.3361 0.4698 0.8159 -0.0079 242. (0.00002) RY*( 5) H 13 s( 5.61%)p16.82( 94.39%) 243. (0.00147) RY*( 1) F 14 s( 4.19%)p22.07( 92.47%)d 0.80( 3.34%) 0.0000 0.0001 0.2000 -0.0434 -0.0035 -0.0018 0.9560 -0.0202 -0.0400 0.0047 0.0365 -0.0121 0.0706 -0.0005 0.0468 -0.0010 0.0085 -0.0878 -0.0574 -0.0111 -0.0050 0.0007 -0.0005 0.1471 0.0078 -0.0181 -0.0154 244. (0.00069) RY*( 2) F 14 s( 0.34%)p99.99( 97.10%)d 7.49( 2.56%) 0.0000 0.0006 0.0439 0.0385 0.0003 -0.0024 -0.0452 0.0383 0.0159 0.0014 -0.0438 -0.0286 -0.0120 -0.0095 0.9816 -0.0273 0.0024 0.0473 -0.0100 -0.0670 0.0465 0.1000 -0.0692 -0.0205 -0.0007 0.0346 -0.0128 245. (0.00061) RY*( 3) F 14 s( 67.43%)p 0.24( 16.05%)d 0.25( 16.53%) -0.0000 0.0035 0.8210 -0.0153 -0.0056 -0.0158 -0.1126 0.0166 -0.0275 0.0024 -0.2699 -0.2545 0.0422 0.0007 -0.0822 -0.0134 0.0104 0.3243 -0.0407 0.0633 -0.0083 0.0029 0.0015 -0.1423 -0.0245 0.1773 -0.0453 246. (0.00039) RY*( 4) F 14 s( 38.18%)p 1.47( 56.09%)d 0.15( 5.73%) -0.0000 0.0012 0.3290 0.5229 0.0117 -0.0102 -0.0762 0.0168 0.0456 0.0058 0.7235 0.1643 0.0045 0.0019 0.0043 0.0461 0.0025 0.0567 0.0346 0.0213 0.0023 0.0120 -0.0192 0.0793 0.0271 -0.1954 0.0816 247. (0.00015) RY*( 5) F 14 s( 12.83%)p 4.79( 61.45%)d 2.01( 25.72%) -0.0000 -0.0107 0.1682 0.3160 -0.0067 0.0068 0.0054 -0.1462 0.0688 -0.0206 -0.5069 0.4941 -0.0607 0.0019 0.0111 0.2831 0.0529 -0.2762 0.0529 0.0737 0.0173 -0.0367 -0.0675 -0.1597 -0.0073 -0.3731 0.0416 248. (0.00013) RY*( 6) F 14 s( 0.57%)p19.51( 11.13%)d99.99( 88.30%) 0.0000 -0.0022 0.0144 0.0741 0.0004 0.0015 -0.0024 -0.0150 0.0205 -0.0022 -0.0582 0.1302 -0.0058 -0.0204 -0.0914 -0.2688 -0.0961 -0.1005 0.0164 0.1889 -0.0472 0.8978 -0.0961 0.0515 0.0022 0.1287 -0.0111 249. (0.00009) RY*( 7) F 14 s( 1.62%)p32.87( 53.23%)d27.88( 45.15%) 250. (0.00006) RY*( 8) F 14 s( 4.64%)p 4.52( 20.96%)d16.04( 74.40%) 251. (0.00003) RY*( 9) F 14 s( 54.94%)p 0.70( 38.44%)d 0.12( 6.62%) 252. (0.00002) RY*(10) F 14 s( 1.41%)p23.12( 32.64%)d46.71( 65.95%) 253. (0.00001) RY*(11) F 14 s( 4.19%)p 6.41( 26.87%)d16.44( 68.94%) 254. (0.00000) RY*(12) F 14 s( 0.05%)p99.99( 98.74%)d23.10( 1.21%) 255. (0.00000) RY*(13) F 14 s( 0.55%)p99.99( 97.40%)d 3.72( 2.05%) 256. (0.00000) RY*(14) F 14 s( 0.03%)p31.27( 1.07%)d99.99( 98.90%) 257. (0.00001) RY*(15) F 14 s( 0.04%)p99.99( 79.80%)d99.99( 20.16%) 258. (0.00000) RY*(16) F 14 s( 0.01%)p 1.00( 1.74%)d56.51( 98.25%) 259. (0.00000) RY*(17) F 14 s( 2.40%)p40.04( 95.92%)d 0.71( 1.69%) 260. (0.00000) RY*(18) F 14 s( 0.03%)p99.99( 4.57%)d99.99( 95.40%) 261. (0.00001) RY*(19) F 14 s( 4.94%)p 2.58( 12.75%)d16.66( 82.31%) 262. (0.00000) RY*(20) F 14 s( 1.54%)p 0.69( 1.06%)d63.39( 97.40%) 263. (0.00000) RY*(21) F 14 s( 99.94%)p 0.00( 0.03%)d 0.00( 0.03%) 264. (0.00000) RY*(22) F 14 s( 0.13%)p 5.63( 0.75%)d99.99( 99.11%) 265. (0.00140) RY*( 1) F 15 s( 5.55%)p16.55( 91.90%)d 0.46( 2.54%) -0.0000 0.0006 0.2335 -0.0314 -0.0040 -0.0039 0.9496 -0.0373 -0.0353 -0.0045 -0.0165 0.0651 -0.0327 0.0014 0.0642 -0.0358 0.0605 0.0328 0.0336 -0.0229 -0.0489 0.0780 -0.0137 0.1036 0.0180 -0.0532 -0.0122 266. (0.00088) RY*( 2) F 15 s( 26.21%)p 2.59( 67.82%)d 0.23( 5.97%) 0.0000 0.0009 0.4813 -0.1742 -0.0077 -0.0025 -0.0835 -0.0399 -0.0622 0.0003 0.5072 0.0256 -0.0465 -0.0010 -0.6249 -0.1198 0.0291 -0.1264 0.0205 0.1341 -0.0283 0.1151 -0.0714 -0.0711 -0.0178 -0.0029 0.0278 267. (0.00064) RY*( 3) F 15 s( 26.83%)p 2.52( 67.52%)d 0.21( 5.65%) -0.0000 -0.0011 0.4065 0.3211 0.0021 -0.0093 -0.0755 0.0614 0.0835 0.0004 0.5149 -0.0941 0.0306 -0.0071 0.6146 0.0743 -0.0209 -0.0866 0.0236 0.0021 0.0449 -0.1079 0.0414 -0.0740 -0.0088 0.1456 -0.0796 268. (0.00042) RY*( 4) F 15 s( 45.03%)p 1.01( 45.31%)d 0.21( 9.66%) -0.0000 0.0016 0.6145 0.2696 0.0056 -0.0135 -0.1085 0.0545 0.0434 0.0034 -0.6540 -0.0461 -0.0328 0.0056 -0.0666 -0.0296 -0.0046 -0.1324 -0.0322 0.1363 -0.0137 -0.1066 0.0537 -0.1898 0.0433 -0.0515 0.0667 269. (0.00024) RY*( 5) F 15 s( 17.80%)p 2.74( 48.71%)d 1.88( 33.49%) 0.0000 -0.0085 -0.0334 0.4205 -0.0021 0.0126 0.0664 -0.1130 0.0535 0.0099 0.0938 -0.5435 -0.0767 -0.0086 -0.3211 0.2022 -0.1125 0.1101 -0.0357 -0.3367 0.0326 -0.2751 0.0933 0.2767 -0.0017 -0.2078 0.0541 270. (0.00013) RY*( 6) F 15 s( 2.59%)p 4.22( 10.93%)d33.41( 86.48%) -0.0000 0.0003 0.1272 -0.0984 0.0044 -0.0019 -0.0581 0.0289 -0.0283 -0.0152 -0.1414 -0.2710 -0.0843 -0.0097 -0.0060 -0.0578 -0.0056 0.1262 -0.0478 0.0921 -0.0178 0.2033 -0.0130 0.5301 -0.0693 0.7130 -0.0458 271. (0.00008) RY*( 7) F 15 s( 4.32%)p 5.12( 22.12%)d17.01( 73.56%) 272. (0.00006) RY*( 8) F 15 s( 3.43%)p 9.55( 32.74%)d18.62( 63.84%) 273. (0.00003) RY*( 9) F 15 s( 0.87%)p85.61( 74.57%)d28.20( 24.56%) 274. (0.00002) RY*(10) F 15 s( 11.39%)p 1.47( 16.79%)d 6.31( 71.82%) 275. (0.00002) RY*(11) F 15 s( 9.91%)p 5.51( 54.65%)d 3.58( 35.44%) 276. (0.00001) RY*(12) F 15 s( 34.59%)p 1.20( 41.59%)d 0.69( 23.82%) 277. (0.00000) RY*(13) F 15 s( 0.00%)p 1.00( 96.83%)d 0.03( 3.16%) 278. (0.00000) RY*(14) F 15 s( 0.08%)p 6.43( 0.50%)d99.99( 99.42%) 279. (0.00000) RY*(15) F 15 s( 99.96%)p 0.00( 0.03%)d 0.00( 0.01%) 280. (0.00000) RY*(16) F 15 s( 0.01%)p99.99( 1.53%)d99.99( 98.46%) 281. (0.00001) RY*(17) F 15 s( 8.89%)p 2.26( 20.07%)d 8.00( 71.04%) 282. (0.00000) RY*(18) F 15 s( 0.64%)p 5.20( 3.35%)d99.99( 96.01%) 283. (0.00000) RY*(19) F 15 s( 1.14%)p83.79( 95.76%)d 2.71( 3.09%) 284. (0.00000) RY*(20) F 15 s( 0.13%)p31.56( 3.97%)d99.99( 95.91%) 285. (0.00000) RY*(21) F 15 s( 0.61%)p99.99( 93.40%)d 9.90( 5.99%) 286. (0.00000) RY*(22) F 15 s( 0.03%)p99.99( 10.15%)d99.99( 89.82%) 287. (0.00132) RY*( 1) F 16 s( 3.99%)p23.08( 92.12%)d 0.97( 3.89%) -0.0000 0.0002 0.1788 -0.0889 -0.0051 -0.0027 0.9365 -0.0461 -0.0436 -0.0029 -0.1397 0.0558 -0.0268 -0.0033 0.1022 0.0312 -0.0726 0.0317 0.0183 0.0355 0.0622 -0.0655 0.0089 0.1104 0.0186 -0.1243 0.0075 288. (0.00101) RY*( 2) F 16 s( 45.34%)p 1.13( 51.27%)d 0.07( 3.39%) -0.0000 -0.0002 0.6387 0.2132 -0.0005 -0.0122 0.0708 0.0288 0.0420 0.0001 0.6029 -0.0582 0.0178 0.0050 -0.3705 0.0008 0.0239 -0.0503 0.0183 -0.0299 -0.0064 0.0398 -0.0099 -0.0751 0.0070 0.1353 -0.0663 289. (0.00073) RY*( 3) F 16 s( 28.01%)p 2.27( 63.68%)d 0.30( 8.31%) 0.0000 -0.0026 -0.3640 0.3842 0.0068 0.0019 0.1723 0.0276 0.0934 -0.0007 -0.2364 -0.0923 0.0180 0.0020 -0.7103 -0.1538 0.0686 0.0495 -0.0046 0.1850 -0.0322 0.1335 -0.0753 0.1003 0.0073 0.0727 -0.0804 290. (0.00039) RY*( 4) F 16 s( 33.16%)p 1.67( 55.28%)d 0.35( 11.56%) -0.0000 0.0020 0.5533 0.1595 0.0050 -0.0141 -0.1427 0.0683 0.0447 0.0060 -0.7157 -0.0414 -0.0405 -0.0063 -0.0490 0.0859 0.0102 -0.1114 -0.0337 -0.1671 0.0137 0.1341 -0.0893 -0.2092 0.0448 0.0075 0.0464 291. (0.00017) RY*( 5) F 16 s( 13.95%)p 3.52( 49.13%)d 2.65( 36.92%) 0.0000 -0.0088 0.1592 0.3377 -0.0039 0.0135 -0.0564 -0.1754 -0.0051 0.0067 0.0056 -0.4636 -0.0846 0.0103 0.4024 -0.2558 0.0868 0.1106 -0.0622 0.3888 -0.0457 0.2135 -0.0934 0.3720 -0.0366 -0.0343 0.0683 292. (0.00013) RY*( 6) F 16 s( 1.87%)p10.84( 20.31%)d41.53( 77.82%) 0.0000 -0.0009 -0.0354 0.1321 -0.0043 0.0048 0.0064 -0.1016 -0.0132 0.0193 0.1214 0.3895 0.1286 -0.0049 0.0586 -0.0751 -0.0085 -0.0594 0.0362 0.1316 -0.0233 0.6016 -0.0325 -0.2811 0.0231 -0.5573 0.0492 293. (0.00006) RY*( 7) F 16 s( 4.60%)p 8.59( 39.51%)d12.15( 55.89%) 294. (0.00007) RY*( 8) F 16 s( 4.04%)p 5.63( 22.74%)d18.14( 73.22%) 295. (0.00002) RY*( 9) F 16 s( 5.33%)p 4.53( 24.13%)d13.23( 70.54%) 296. (0.00003) RY*(10) F 16 s( 7.42%)p11.21( 83.24%)d 1.26( 9.34%) 297. (0.00002) RY*(11) F 16 s( 29.61%)p 0.76( 22.61%)d 1.61( 47.78%) 298. (0.00001) RY*(12) F 16 s( 16.61%)p 1.08( 18.00%)d 3.94( 65.39%) 299. (0.00002) RY*(13) F 16 s( 1.60%)p36.90( 59.02%)d24.62( 39.38%) 300. (0.00000) RY*(14) F 16 s( 0.64%)p 1.34( 0.86%)d99.99( 98.50%) 301. (0.00000) RY*(15) F 16 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.03%) 302. (0.00000) RY*(16) F 16 s( 0.02%)p28.04( 0.58%)d99.99( 99.40%) 303. (0.00000) RY*(17) F 16 s( 0.53%)p99.99( 95.43%)d 7.62( 4.04%) 304. (0.00000) RY*(18) F 16 s( 1.42%)p 1.34( 1.90%)d68.28( 96.68%) 305. (0.00000) RY*(19) F 16 s( 1.55%)p59.69( 92.46%)d 3.87( 5.99%) 306. (0.00000) RY*(20) F 16 s( 0.06%)p25.43( 1.62%)d99.99( 98.32%) 307. (0.00000) RY*(21) F 16 s( 0.09%)p99.99( 98.20%)d18.14( 1.70%) 308. (0.00000) RY*(22) F 16 s( 0.24%)p33.79( 8.12%)d99.99( 91.64%) 309. (0.05238) BD*( 1) C 1 - C 2 ( 48.99%) 0.6999* C 1 s( 39.44%)p 1.53( 60.52%)d 0.00( 0.04%) 0.0002 0.6278 0.0174 0.0016 0.0030 -0.7774 -0.0132 0.0044 -0.0070 0.0204 0.0037 0.0003 -0.0000 -0.0124 -0.0001 0.0001 -0.0005 -0.0005 0.0007 0.0010 -0.0001 -0.0000 -0.0002 0.0146 -0.0095 -0.0074 0.0068 ( 51.01%) -0.7142* C 2 s( 27.12%)p 2.68( 72.77%)d 0.00( 0.11%) -0.0002 0.5206 0.0106 0.0001 -0.0002 0.8529 0.0051 0.0021 -0.0031 -0.0094 0.0018 -0.0037 0.0008 0.0092 -0.0005 -0.0002 -0.0000 0.0002 -0.0008 0.0006 0.0004 -0.0001 -0.0001 0.0173 0.0159 -0.0230 -0.0038 310. (0.08983) BD*( 1) C 1 - F 14 ( 73.38%) 0.8566* C 1 s( 20.42%)p 3.88( 79.26%)d 0.02( 0.33%) -0.0000 0.4516 -0.0136 -0.0003 -0.0032 0.3446 -0.0216 -0.0005 -0.0009 -0.8149 0.0176 0.0056 0.0096 -0.0937 0.0031 0.0010 0.0009 -0.0318 0.0127 -0.0046 0.0008 0.0097 -0.0026 -0.0320 0.0091 -0.0277 0.0091 ( 26.62%) -0.5159* F 14 s( 27.74%)p 2.60( 72.14%)d 0.00( 0.12%) 0.0000 0.5266 -0.0068 0.0057 -0.0002 -0.3389 -0.0009 0.0017 0.0021 0.7734 -0.0139 0.0021 -0.0028 0.0901 -0.0016 -0.0000 -0.0004 -0.0214 -0.0020 -0.0025 -0.0003 0.0059 0.0006 -0.0214 -0.0020 -0.0168 -0.0017 311. (0.11643) BD*( 1) C 1 - F 15 ( 73.57%) 0.8577* C 1 s( 19.70%)p 4.06( 79.95%)d 0.02( 0.35%) -0.0000 0.4438 -0.0102 -0.0010 -0.0028 0.3811 -0.0215 0.0007 -0.0016 0.4808 -0.0083 -0.0036 -0.0043 -0.6496 0.0220 0.0054 0.0029 0.0195 -0.0092 -0.0333 0.0075 -0.0382 0.0113 -0.0049 0.0003 0.0148 -0.0044 ( 26.43%) -0.5141* F 15 s( 26.53%)p 2.76( 73.34%)d 0.00( 0.12%) 0.0000 0.5150 -0.0054 0.0070 -0.0002 -0.3718 -0.0003 0.0007 0.0018 -0.4562 0.0080 -0.0008 0.0020 0.6221 -0.0098 0.0017 -0.0024 0.0134 0.0013 -0.0191 -0.0016 -0.0237 -0.0022 -0.0035 -0.0003 0.0106 0.0011 312. (0.11151) BD*( 1) C 1 - F 16 ( 73.16%) 0.8554* C 1 s( 20.36%)p 3.89( 79.28%)d 0.02( 0.36%) -0.0000 0.4510 -0.0116 -0.0010 -0.0016 0.3603 -0.0214 0.0016 -0.0014 0.3150 -0.0062 -0.0020 -0.0031 0.7500 -0.0277 -0.0065 -0.0026 0.0121 -0.0060 0.0374 -0.0083 0.0293 -0.0093 0.0025 -0.0019 0.0301 -0.0091 ( 26.84%) -0.5180* F 16 s( 26.97%)p 2.70( 72.91%)d 0.00( 0.13%) 0.0000 0.5192 -0.0056 0.0063 -0.0002 -0.3538 -0.0002 0.0010 0.0019 -0.2988 0.0058 -0.0002 0.0015 -0.7173 0.0119 -0.0019 0.0029 0.0085 0.0009 0.0205 0.0020 0.0186 0.0018 0.0004 0.0002 0.0204 0.0020 313. (0.05074) BD*( 1) C 2 - C 3 ( 48.16%) 0.6940* C 2 s( 36.62%)p 1.73( 63.31%)d 0.00( 0.07%) 0.0001 -0.6050 -0.0116 -0.0079 -0.0000 0.3621 0.0018 0.0008 0.0019 -0.7084 0.0086 0.0047 -0.0002 -0.0082 -0.0002 0.0003 0.0001 0.0022 0.0123 -0.0000 0.0002 -0.0006 -0.0003 0.0027 0.0081 0.0215 0.0047 ( 51.84%) -0.7200* C 3 s( 34.69%)p 1.88( 65.23%)d 0.00( 0.08%) -0.0001 -0.5888 -0.0141 -0.0032 0.0003 -0.4468 -0.0018 0.0016 0.0003 0.6724 0.0184 -0.0091 0.0018 0.0155 0.0010 -0.0001 -0.0003 0.0214 -0.0069 0.0009 0.0004 -0.0003 -0.0003 0.0068 -0.0018 0.0150 0.0045 314. (0.45117) BD*( 2) C 2 - C 3 ( 41.11%) 0.6412* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0002 0.0042 -0.0005 -0.0000 0.0110 0.0016 0.0002 0.0005 0.0174 0.0019 0.0003 -0.0004 -0.9996 -0.0080 0.0048 -0.0026 -0.0004 0.0002 -0.0105 0.0071 -0.0019 -0.0062 0.0012 -0.0004 0.0020 -0.0004 ( 58.89%) -0.7674* C 3 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0036 0.0078 0.0036 0.0001 -0.0051 0.0061 -0.0028 0.0002 0.0228 0.0026 -0.0011 0.0001 -0.9995 0.0038 0.0024 -0.0005 0.0014 0.0013 -0.0045 0.0019 0.0187 -0.0028 -0.0003 -0.0011 0.0016 0.0010 315. (0.02401) BD*( 1) C 2 - C 7 ( 48.32%) 0.6951* C 2 s( 36.18%)p 1.76( 63.75%)d 0.00( 0.07%) 0.0002 -0.6011 0.0224 0.0039 -0.0002 0.3745 0.0083 0.0040 0.0036 0.7046 -0.0183 0.0007 -0.0008 0.0166 -0.0008 0.0000 -0.0002 -0.0003 -0.0129 -0.0004 -0.0002 -0.0004 -0.0004 0.0033 0.0084 0.0210 0.0044 ( 51.68%) -0.7189* C 7 s( 34.49%)p 1.90( 65.40%)d 0.00( 0.12%) -0.0001 -0.5872 0.0047 0.0011 -0.0017 -0.4341 0.0275 0.0019 0.0013 -0.6816 -0.0049 0.0079 -0.0023 -0.0117 -0.0005 -0.0000 -0.0001 -0.0098 -0.0125 -0.0001 -0.0003 -0.0011 0.0000 0.0119 0.0047 0.0274 -0.0025 316. (0.01720) BD*( 1) C 3 - C 4 ( 44.34%) 0.6659* C 3 s( 38.72%)p 1.58( 61.20%)d 0.00( 0.08%) 0.0001 0.6221 -0.0098 0.0107 -0.0008 -0.7811 -0.0090 0.0043 -0.0009 0.0266 -0.0302 0.0013 -0.0007 0.0067 0.0002 -0.0003 0.0002 -0.0004 0.0027 -0.0006 0.0004 0.0007 0.0005 0.0163 -0.0050 -0.0193 -0.0115 ( 55.66%) -0.7460* C 4 s( 31.52%)p 2.16( 68.14%)d 0.01( 0.34%) -0.0001 0.5574 -0.0675 -0.0023 -0.0002 0.8236 -0.0410 -0.0083 0.0014 -0.0164 -0.0331 0.0009 -0.0006 -0.0052 -0.0004 0.0005 -0.0003 -0.0221 -0.0011 -0.0016 -0.0000 0.0011 -0.0003 0.0291 0.0140 -0.0428 0.0005 317. (0.03957) BD*( 1) C 3 - N 11 ( 60.52%) 0.7779* C 3 s( 26.34%)p 2.79( 73.56%)d 0.00( 0.09%) -0.0002 0.5127 -0.0036 -0.0238 0.0009 0.4350 -0.0134 -0.0022 -0.0011 0.7381 -0.0332 -0.0036 0.0012 0.0162 -0.0067 -0.0006 -0.0019 0.0184 -0.0120 -0.0009 -0.0031 0.0002 -0.0031 -0.0050 0.0076 -0.0178 -0.0026 ( 39.48%) -0.6284* N 11 s( 36.48%)p 1.74( 63.33%)d 0.01( 0.20%) 0.0001 0.6038 -0.0147 -0.0009 0.0001 -0.3470 0.0050 0.0032 -0.0005 -0.7158 0.0140 0.0082 -0.0017 -0.0081 -0.0020 0.0037 0.0020 0.0260 0.0026 0.0030 0.0007 0.0154 -0.0008 -0.0162 -0.0017 -0.0281 -0.0000 318. (0.01076) BD*( 1) C 4 - C 5 ( 53.93%) 0.7344* C 4 s( 36.57%)p 1.73( 63.13%)d 0.01( 0.30%) -0.0002 0.5967 -0.0978 0.0012 -0.0001 -0.4218 0.0516 -0.0005 -0.0001 -0.6708 0.0225 0.0100 0.0002 0.0074 -0.0003 0.0010 0.0001 0.0128 0.0108 -0.0002 0.0001 0.0010 -0.0003 -0.0375 -0.0072 -0.0360 -0.0006 ( 46.07%) -0.6788* C 5 s( 39.07%)p 1.56( 60.80%)d 0.00( 0.12%) 0.0002 0.6249 -0.0133 -0.0001 0.0001 0.3336 0.0398 0.0114 0.0038 0.7022 -0.0390 0.0082 0.0005 0.0183 -0.0008 -0.0003 -0.0001 0.0173 0.0054 -0.0005 0.0005 0.0005 -0.0001 -0.0065 -0.0066 -0.0276 0.0059 319. (0.20162) BD*( 2) C 4 - C 5 ( 58.53%) 0.7650* C 4 s( 0.01%)p99.99( 99.68%)d24.51( 0.31%) 0.0004 -0.0107 -0.0033 -0.0001 -0.0001 0.0130 -0.0021 -0.0005 0.0000 -0.0063 -0.0007 -0.0006 0.0006 0.9978 -0.0248 0.0165 -0.0036 -0.0009 -0.0001 0.0298 -0.0056 -0.0456 -0.0082 -0.0003 -0.0003 -0.0016 -0.0001 ( 41.47%) -0.6440* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 -0.0028 -0.0004 0.0004 -0.0000 0.0117 0.0004 -0.0002 0.0004 -0.0293 -0.0018 0.0002 -0.0000 0.9986 0.0281 -0.0253 0.0039 -0.0006 -0.0000 0.0171 -0.0001 0.0037 0.0037 0.0006 -0.0002 -0.0010 0.0005 320. (0.03695) BD*( 1) C 5 - C 6 ( 51.26%) 0.7160* C 5 s( 35.58%)p 1.81( 64.32%)d 0.00( 0.10%) 0.0001 0.5964 -0.0092 -0.0014 0.0001 0.3739 0.0204 0.0089 0.0032 -0.7074 0.0439 -0.0044 -0.0000 -0.0234 0.0007 -0.0003 0.0000 -0.0187 -0.0069 -0.0011 -0.0000 0.0017 0.0001 -0.0089 -0.0064 -0.0226 0.0017 ( 48.74%) -0.6981* C 6 s( 36.50%)p 1.74( 63.39%)d 0.00( 0.10%) -0.0000 0.6042 -0.0060 -0.0018 0.0005 -0.4134 0.0444 -0.0040 0.0012 0.6785 0.0005 -0.0139 0.0016 0.0223 -0.0003 -0.0002 0.0001 -0.0104 -0.0090 -0.0006 -0.0002 0.0016 -0.0001 -0.0158 -0.0018 -0.0239 0.0048 321. (0.03123) BD*( 1) C 5 - H 10 ( 41.53%) 0.6444* C 5 s( 25.19%)p 2.97( 74.74%)d 0.00( 0.07%) -0.0004 0.5013 0.0238 0.0010 -0.0003 -0.8634 -0.0153 -0.0072 0.0046 -0.0360 -0.0170 -0.0009 -0.0010 0.0104 -0.0004 0.0002 -0.0001 0.0031 0.0008 -0.0002 -0.0002 -0.0001 -0.0002 0.0219 0.0086 -0.0122 -0.0007 ( 58.47%) -0.7647* H 10 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0059 0.0013 0.0160 -0.0006 -0.0003 322. (0.01652) BD*( 1) C 6 - C 7 ( 50.75%) 0.7124* C 6 s( 35.64%)p 1.80( 64.23%)d 0.00( 0.13%) 0.0001 0.5969 -0.0127 -0.0030 0.0003 0.7985 -0.0281 -0.0097 0.0034 -0.0437 0.0407 -0.0092 0.0027 -0.0109 0.0014 -0.0001 0.0001 0.0039 -0.0023 -0.0006 -0.0001 0.0006 -0.0005 0.0197 0.0097 -0.0269 0.0058 ( 49.25%) -0.7018* C 7 s( 37.28%)p 1.68( 62.63%)d 0.00( 0.10%) -0.0000 0.6103 -0.0177 0.0000 0.0000 -0.7898 0.0205 0.0072 -0.0015 -0.0231 0.0371 -0.0089 0.0018 0.0028 0.0005 -0.0002 0.0001 -0.0058 0.0003 -0.0006 -0.0001 0.0007 -0.0004 0.0150 0.0114 -0.0237 0.0013 323. (0.36316) BD*( 2) C 6 - C 7 ( 48.85%) 0.6989* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0020 -0.0002 -0.0000 -0.0001 -0.0106 0.0001 0.0003 -0.0001 0.0282 0.0003 0.0001 -0.0000 -0.9990 -0.0256 -0.0150 -0.0003 0.0004 0.0001 -0.0112 -0.0078 -0.0004 -0.0047 -0.0002 -0.0002 0.0004 -0.0003 ( 51.15%) -0.7152* C 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0027 0.0001 0.0003 0.0001 -0.0064 -0.0007 -0.0004 -0.0003 0.0235 0.0001 -0.0002 -0.0000 -0.9991 -0.0217 -0.0233 0.0005 0.0001 -0.0004 0.0054 0.0126 -0.0012 -0.0039 0.0002 0.0000 0.0000 -0.0005 324. (0.01803) BD*( 1) C 6 - H 9 ( 41.09%) 0.6410* C 6 s( 27.71%)p 2.61( 72.25%)d 0.00( 0.04%) -0.0005 0.5262 0.0125 0.0049 -0.0009 -0.4326 -0.0008 0.0010 0.0008 -0.7313 -0.0139 0.0042 0.0016 -0.0170 -0.0004 0.0000 -0.0000 0.0143 0.0090 0.0005 0.0003 0.0005 0.0003 -0.0062 -0.0070 -0.0055 -0.0046 ( 58.91%) -0.7675* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0023 0.0006 0.0099 0.0182 0.0005 325. (0.01400) BD*( 1) C 7 - H 8 ( 40.22%) 0.6342* C 7 s( 28.09%)p 2.56( 71.86%)d 0.00( 0.05%) -0.0004 0.5297 0.0174 0.0008 -0.0017 0.4304 0.0055 -0.0040 -0.0026 -0.7300 -0.0026 0.0018 0.0003 -0.0214 0.0001 -0.0002 -0.0000 -0.0122 -0.0101 -0.0003 -0.0003 0.0007 0.0004 -0.0050 -0.0064 -0.0122 -0.0018 ( 59.78%) -0.7732* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0012 0.0008 -0.0104 0.0173 0.0006 326. (0.01474) BD*( 1) N 11 - H 12 ( 31.89%) 0.5647* N 11 s( 24.13%)p 3.13( 75.63%)d 0.01( 0.24%) 0.0003 -0.4911 -0.0092 -0.0029 0.0002 -0.7082 0.0321 0.0002 -0.0002 -0.0746 0.0151 -0.0043 0.0001 0.4978 -0.0014 0.0099 -0.0010 0.0052 -0.0017 0.0443 0.0017 -0.0020 0.0010 -0.0123 -0.0047 -0.0143 0.0002 ( 68.11%) -0.8253* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0039 -0.0014 0.0127 -0.0026 -0.0139 327. (0.01879) BD*( 1) N 11 - H 13 ( 30.67%) 0.5538* N 11 s( 24.64%)p 3.05( 75.13%)d 0.01( 0.23%) -0.0002 0.4964 -0.0063 0.0012 -0.0007 -0.5231 0.0077 0.0084 -0.0001 0.6726 -0.0315 -0.0004 -0.0008 -0.1553 -0.0052 0.0008 0.0015 -0.0283 -0.0052 0.0211 -0.0000 -0.0253 0.0010 0.0088 -0.0025 -0.0170 -0.0003 ( 69.33%) -0.8326* H 13 s( 99.97%)p 0.00( 0.03%) 0.9997 0.0134 0.0011 0.0158 -0.0080 0.0057 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 ======================================================================================== 5. BD ( 1) C 2 - C 3 89.2 120.6 89.4 117.8 2.8 91.1 303.2 2.6 6. BD ( 2) C 2 - C 3 89.2 120.6 178.7 55.1 90.2 178.6 93.7 90.5 8. BD ( 1) C 3 - C 4 89.2 177.6 89.5 180.2 2.7 90.4 356.4 1.3 9. BD ( 1) C 3 - N 11 88.2 60.9 89.5 59.2 2.1 90.3 244.0 3.5 10. BD ( 1) C 4 - C 5 90.4 243.2 89.4 239.8 3.5 88.7 60.0 3.4 11. BD ( 2) C 4 - C 5 90.4 243.2 179.3 145.9 89.7 178.1 111.9 89.2 12. BD ( 1) C 5 - C 6 91.7 298.7 91.7 301.3 2.6 -- -- -- 13. BD ( 1) C 5 - H 10 89.2 182.2 89.3 183.6 1.3 -- -- -- 15. BD ( 2) C 6 - C 7 90.5 359.4 1.7 290.0 89.9 1.4 288.4 89.9 18. BD ( 1) N 11 - H 12 125.5 4.5 126.7 5.4 1.4 -- -- -- 19. BD ( 1) N 11 - H 13 101.3 132.7 101.0 128.4 4.2 -- -- -- 31. LP ( 1) C 4 -- -- 89.3 115.4 -- -- -- -- 32. LP ( 1) N 11 -- -- 21.8 28.4 -- -- -- -- 33. LP ( 1) F 14 -- -- 96.3 296.5 -- -- -- -- 34. LP ( 2) F 14 -- -- 97.9 203.8 -- -- -- -- 35. LP ( 3) F 14 -- -- 10.0 242.2 -- -- -- -- 36. LP ( 1) F 15 -- -- 137.6 49.1 -- -- -- -- 37. LP ( 2) F 15 -- -- 65.6 348.9 -- -- -- -- 38. LP ( 3) F 15 -- -- 57.0 96.2 -- -- -- -- 39. LP ( 1) F 16 -- -- 31.6 43.4 -- -- -- -- 40. LP ( 2) F 16 -- -- 112.1 350.2 -- -- -- -- 41. LP ( 3) F 16 -- -- 67.2 269.9 -- -- -- -- 314. BD*( 2) C 2 - C 3 89.2 120.6 178.7 55.1 90.2 178.6 93.7 90.5 319. BD*( 2) C 4 - C 5 90.4 243.2 179.3 145.9 89.7 178.1 111.9 89.2 323. BD*( 2) C 6 - C 7 90.5 359.4 1.7 290.0 89.9 1.4 288.4 89.9 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 / 86. RY*( 1) C 3 1.01 2.30 0.043 1. BD ( 1) C 1 - C 2 / 87. RY*( 2) C 3 0.66 1.83 0.031 1. BD ( 1) C 1 - C 2 / 94. RY*( 9) C 3 0.60 3.37 0.040 1. BD ( 1) C 1 - C 2 /174. RY*( 1) C 7 1.49 2.05 0.049 1. BD ( 1) C 1 - C 2 /313. BD*( 1) C 2 - C 3 1.79 1.26 0.043 1. BD ( 1) C 1 - C 2 /315. BD*( 1) C 2 - C 7 1.67 1.26 0.041 1. BD ( 1) C 1 - C 2 /316. BD*( 1) C 3 - C 4 2.68 1.29 0.053 1. BD ( 1) C 1 - C 2 /322. BD*( 1) C 6 - C 7 2.07 1.30 0.046 2. BD ( 1) C 1 - F 14 / 42. RY*( 1) C 1 0.80 2.22 0.038 2. BD ( 1) C 1 - F 14 / 65. RY*( 2) C 2 0.84 2.21 0.039 2. BD ( 1) C 1 - F 14 /311. BD*( 1) C 1 - F 15 1.05 1.20 0.033 2. BD ( 1) C 1 - F 14 /312. BD*( 1) C 1 - F 16 1.03 1.22 0.032 2. BD ( 1) C 1 - F 14 /313. BD*( 1) C 2 - C 3 1.34 1.59 0.042 3. BD ( 1) C 1 - F 15 / 43. RY*( 2) C 1 0.57 2.16 0.031 3. BD ( 1) C 1 - F 15 /310. BD*( 1) C 1 - F 14 1.04 1.19 0.032 3. BD ( 1) C 1 - F 15 /312. BD*( 1) C 1 - F 16 1.25 1.19 0.035 3. BD ( 1) C 1 - F 15 /315. BD*( 1) C 2 - C 7 0.84 1.56 0.032 4. BD ( 1) C 1 - F 16 / 43. RY*( 2) C 1 0.73 2.18 0.036 4. BD ( 1) C 1 - F 16 /310. BD*( 1) C 1 - F 14 1.04 1.20 0.032 4. BD ( 1) C 1 - F 16 /311. BD*( 1) C 1 - F 15 1.28 1.19 0.036 4. BD ( 1) C 1 - F 16 /314. BD*( 2) C 2 - C 3 0.54 1.06 0.024 4. BD ( 1) C 1 - F 16 /315. BD*( 1) C 2 - C 7 0.59 1.57 0.027 5. BD ( 1) C 2 - C 3 / 42. RY*( 1) C 1 0.67 1.87 0.032 5. BD ( 1) C 2 - C 3 / 44. RY*( 3) C 1 0.50 1.83 0.027 5. BD ( 1) C 2 - C 3 / 50. RY*( 9) C 1 0.71 2.78 0.040 5. BD ( 1) C 2 - C 3 / 84. RY*( 21) C 2 0.54 21.36 0.097 5. BD ( 1) C 2 - C 3 /105. RY*( 20) C 3 0.60 12.62 0.078 5. BD ( 1) C 2 - C 3 /108. RY*( 1) C 4 1.54 1.41 0.042 5. BD ( 1) C 2 - C 3 /109. RY*( 2) C 4 0.96 1.76 0.037 5. BD ( 1) C 2 - C 3 /174. RY*( 1) C 7 1.08 2.03 0.042 5. BD ( 1) C 2 - C 3 /176. RY*( 3) C 7 0.63 1.80 0.030 5. BD ( 1) C 2 - C 3 /180. RY*( 7) C 7 0.61 2.86 0.038 5. BD ( 1) C 2 - C 3 /212. RY*( 2) N 11 0.66 1.48 0.028 5. BD ( 1) C 2 - C 3 /309. BD*( 1) C 1 - C 2 1.79 1.07 0.039 5. BD ( 1) C 2 - C 3 /310. BD*( 1) C 1 - F 14 1.65 0.87 0.034 5. BD ( 1) C 2 - C 3 /315. BD*( 1) C 2 - C 7 4.90 1.24 0.070 5. BD ( 1) C 2 - C 3 /316. BD*( 1) C 3 - C 4 3.51 1.27 0.060 5. BD ( 1) C 2 - C 3 /317. BD*( 1) C 3 - N 11 0.81 1.10 0.027 5. BD ( 1) C 2 - C 3 /325. BD*( 1) C 7 - H 8 2.33 1.12 0.046 5. BD ( 1) C 2 - C 3 /327. BD*( 1) N 11 - H 13 1.51 1.11 0.037 6. BD ( 2) C 2 - C 3 / 48. RY*( 7) C 1 0.53 2.63 0.036 6. BD ( 2) C 2 - C 3 /111. RY*( 4) C 4 0.74 0.62 0.021 6. BD ( 2) C 2 - C 3 /175. RY*( 2) C 7 1.91 0.77 0.037 6. BD ( 2) C 2 - C 3 /211. RY*( 1) N 11 1.14 0.83 0.030 6. BD ( 2) C 2 - C 3 /311. BD*( 1) C 1 - F 15 6.94 0.41 0.050 6. BD ( 2) C 2 - C 3 /312. BD*( 1) C 1 - F 16 8.44 0.43 0.057 6. BD ( 2) C 2 - C 3 /319. BD*( 2) C 4 - C 5 11.73 0.34 0.058 6. BD ( 2) C 2 - C 3 /323. BD*( 2) C 6 - C 7 22.96 0.28 0.072 6. BD ( 2) C 2 - C 3 /326. BD*( 1) N 11 - H 12 0.91 0.67 0.024 7. BD ( 1) C 2 - C 7 / 42. RY*( 1) C 1 0.70 1.87 0.032 7. BD ( 1) C 2 - C 7 / 50. RY*( 9) C 1 0.72 2.78 0.040 7. BD ( 1) C 2 - C 7 / 51. RY*( 10) C 1 0.73 5.07 0.055 7. BD ( 1) C 2 - C 7 / 86. RY*( 1) C 3 0.69 2.28 0.036 7. BD ( 1) C 2 - C 7 /152. RY*( 1) C 6 1.49 1.89 0.048 7. BD ( 1) C 2 - C 7 /154. RY*( 3) C 6 1.07 1.80 0.040 7. BD ( 1) C 2 - C 7 /155. RY*( 4) C 6 0.77 1.94 0.035 7. BD ( 1) C 2 - C 7 /309. BD*( 1) C 1 - C 2 1.21 1.07 0.032 7. BD ( 1) C 2 - C 7 /311. BD*( 1) C 1 - F 15 1.08 0.85 0.028 7. BD ( 1) C 2 - C 7 /312. BD*( 1) C 1 - F 16 0.74 0.87 0.023 7. BD ( 1) C 2 - C 7 /313. BD*( 1) C 2 - C 3 5.68 1.24 0.075 7. BD ( 1) C 2 - C 7 /317. BD*( 1) C 3 - N 11 3.73 1.10 0.057 7. BD ( 1) C 2 - C 7 /322. BD*( 1) C 6 - C 7 3.09 1.28 0.056 7. BD ( 1) C 2 - C 7 /324. BD*( 1) C 6 - H 9 2.69 1.11 0.049 7. BD ( 1) C 2 - C 7 /325. BD*( 1) C 7 - H 8 0.95 1.12 0.029 8. BD ( 1) C 3 - C 4 / 64. RY*( 1) C 2 0.91 1.89 0.037 8. BD ( 1) C 3 - C 4 / 70. RY*( 7) C 2 0.58 2.24 0.032 8. BD ( 1) C 3 - C 4 / 71. RY*( 8) C 2 0.50 2.86 0.034 8. BD ( 1) C 3 - C 4 /131. RY*( 2) C 5 2.57 1.72 0.060 8. BD ( 1) C 3 - C 4 /309. BD*( 1) C 1 - C 2 3.31 1.02 0.052 8. BD ( 1) C 3 - C 4 /313. BD*( 1) C 2 - C 3 4.86 1.20 0.068 8. BD ( 1) C 3 - C 4 /317. BD*( 1) C 3 - N 11 0.99 1.05 0.029 8. BD ( 1) C 3 - C 4 /318. BD*( 1) C 4 - C 5 0.91 1.27 0.030 8. BD ( 1) C 3 - C 4 /321. BD*( 1) C 5 - H 10 4.11 1.08 0.060 8. BD ( 1) C 3 - C 4 /326. BD*( 1) N 11 - H 12 1.91 1.06 0.040 9. BD ( 1) C 3 - N 11 / 64. RY*( 1) C 2 0.93 2.02 0.039 9. BD ( 1) C 3 - N 11 /108. RY*( 1) C 4 0.52 1.49 0.025 9. BD ( 1) C 3 - N 11 /313. BD*( 1) C 2 - C 3 0.87 1.32 0.030 9. BD ( 1) C 3 - N 11 /315. BD*( 1) C 2 - C 7 2.22 1.31 0.048 9. BD ( 1) C 3 - N 11 /316. BD*( 1) C 3 - C 4 1.50 1.35 0.040 9. BD ( 1) C 3 - N 11 /318. BD*( 1) C 4 - C 5 1.08 1.39 0.035 10. BD ( 1) C 4 - C 5 / 87. RY*( 2) C 3 2.45 1.78 0.059 10. BD ( 1) C 4 - C 5 /110. RY*( 3) C 4 0.54 1.73 0.028 10. BD ( 1) C 4 - C 5 /152. RY*( 1) C 6 0.85 1.86 0.036 10. BD ( 1) C 4 - C 5 /154. RY*( 3) C 6 1.52 1.77 0.047 10. BD ( 1) C 4 - C 5 /206. RY*( 1) H 10 0.97 1.21 0.031 10. BD ( 1) C 4 - C 5 /316. BD*( 1) C 3 - C 4 0.75 1.24 0.027 10. BD ( 1) C 4 - C 5 /317. BD*( 1) C 3 - N 11 5.25 1.07 0.067 10. BD ( 1) C 4 - C 5 /320. BD*( 1) C 5 - C 6 2.94 1.22 0.054 10. BD ( 1) C 4 - C 5 /321. BD*( 1) C 5 - H 10 1.35 1.09 0.034 10. BD ( 1) C 4 - C 5 /324. BD*( 1) C 6 - H 9 2.59 1.08 0.047 11. BD ( 2) C 4 - C 5 /153. RY*( 2) C 6 1.48 0.54 0.028 11. BD ( 2) C 4 - C 5 /314. BD*( 2) C 2 - C 3 25.33 0.24 0.070 11. BD ( 2) C 4 - C 5 /323. BD*( 2) C 6 - C 7 25.63 0.23 0.070 12. BD ( 1) C 5 - C 6 /108. RY*( 1) C 4 0.62 1.39 0.026 12. BD ( 1) C 5 - C 6 /109. RY*( 2) C 4 2.12 1.74 0.054 12. BD ( 1) C 5 - C 6 /174. RY*( 1) C 7 0.76 2.01 0.035 12. BD ( 1) C 5 - C 6 /176. RY*( 3) C 7 1.87 1.78 0.052 12. BD ( 1) C 5 - C 6 /318. BD*( 1) C 4 - C 5 2.82 1.29 0.054 12. BD ( 1) C 5 - C 6 /321. BD*( 1) C 5 - H 10 0.61 1.11 0.023 12. BD ( 1) C 5 - C 6 /322. BD*( 1) C 6 - C 7 3.12 1.26 0.056 12. BD ( 1) C 5 - C 6 /324. BD*( 1) C 6 - H 9 1.16 1.10 0.032 12. BD ( 1) C 5 - C 6 /325. BD*( 1) C 7 - H 8 3.20 1.10 0.053 13. BD ( 1) C 5 - H 10 /108. RY*( 1) C 4 0.89 1.20 0.029 13. BD ( 1) C 5 - H 10 /110. RY*( 3) C 4 0.98 1.56 0.035 13. BD ( 1) C 5 - H 10 /152. RY*( 1) C 6 1.13 1.68 0.039 13. BD ( 1) C 5 - H 10 /316. BD*( 1) C 3 - C 4 2.76 1.07 0.048 13. BD ( 1) C 5 - H 10 /318. BD*( 1) C 4 - C 5 0.62 1.10 0.023 13. BD ( 1) C 5 - H 10 /322. BD*( 1) C 6 - C 7 4.40 1.07 0.061 13. BD ( 1) C 5 - H 10 /324. BD*( 1) C 6 - H 9 0.56 0.91 0.020 14. BD ( 1) C 6 - C 7 / 64. RY*( 1) C 2 1.14 1.95 0.042 14. BD ( 1) C 6 - C 7 / 65. RY*( 2) C 2 0.92 1.87 0.037 14. BD ( 1) C 6 - C 7 / 68. RY*( 5) C 2 0.76 2.39 0.038 14. BD ( 1) C 6 - C 7 /130. RY*( 1) C 5 1.81 1.83 0.051 14. BD ( 1) C 6 - C 7 /133. RY*( 4) C 5 0.53 2.35 0.032 14. BD ( 1) C 6 - C 7 /309. BD*( 1) C 1 - C 2 3.11 1.08 0.052 14. BD ( 1) C 6 - C 7 /315. BD*( 1) C 2 - C 7 3.61 1.25 0.060 14. BD ( 1) C 6 - C 7 /320. BD*( 1) C 5 - C 6 3.05 1.26 0.056 14. BD ( 1) C 6 - C 7 /321. BD*( 1) C 5 - H 10 2.17 1.13 0.044 14. BD ( 1) C 6 - C 7 /324. BD*( 1) C 6 - H 9 1.04 1.12 0.031 14. BD ( 1) C 6 - C 7 /325. BD*( 1) C 7 - H 8 1.34 1.13 0.035 15. BD ( 2) C 6 - C 7 / 67. RY*( 4) C 2 1.22 1.00 0.033 15. BD ( 2) C 6 - C 7 /132. RY*( 3) C 5 1.77 0.86 0.037 15. BD ( 2) C 6 - C 7 /314. BD*( 2) C 2 - C 3 14.52 0.29 0.061 15. BD ( 2) C 6 - C 7 /319. BD*( 2) C 4 - C 5 13.50 0.34 0.061 16. BD ( 1) C 6 - H 9 /131. RY*( 2) C 5 2.23 1.58 0.053 16. BD ( 1) C 6 - H 9 /174. RY*( 1) C 7 1.58 1.85 0.048 16. BD ( 1) C 6 - H 9 /179. RY*( 6) C 7 0.51 2.40 0.031 16. BD ( 1) C 6 - H 9 /315. BD*( 1) C 2 - C 7 4.03 1.06 0.058 16. BD ( 1) C 6 - H 9 /318. BD*( 1) C 4 - C 5 4.30 1.13 0.063 16. BD ( 1) C 6 - H 9 /320. BD*( 1) C 5 - C 6 0.57 1.08 0.022 16. BD ( 1) C 6 - H 9 /321. BD*( 1) C 5 - H 10 0.52 0.95 0.020 16. BD ( 1) C 6 - H 9 /322. BD*( 1) C 6 - C 7 0.59 1.10 0.023 17. BD ( 1) C 7 - H 8 / 64. RY*( 1) C 2 1.63 1.77 0.048 17. BD ( 1) C 7 - H 8 / 69. RY*( 6) C 2 0.83 1.43 0.031 17. BD ( 1) C 7 - H 8 / 70. RY*( 7) C 2 0.53 2.12 0.030 17. BD ( 1) C 7 - H 8 /152. RY*( 1) C 6 1.37 1.72 0.043 17. BD ( 1) C 7 - H 8 /309. BD*( 1) C 1 - C 2 0.65 0.90 0.022 17. BD ( 1) C 7 - H 8 /313. BD*( 1) C 2 - C 3 4.07 1.08 0.060 17. BD ( 1) C 7 - H 8 /315. BD*( 1) C 2 - C 7 0.51 1.07 0.021 17. BD ( 1) C 7 - H 8 /320. BD*( 1) C 5 - C 6 3.70 1.09 0.057 17. BD ( 1) C 7 - H 8 /322. BD*( 1) C 6 - C 7 0.90 1.11 0.028 18. BD ( 1) N 11 - H 12 / 87. RY*( 2) C 3 1.47 1.75 0.045 18. BD ( 1) N 11 - H 12 / 90. RY*( 5) C 3 0.68 2.39 0.036 18. BD ( 1) N 11 - H 12 /314. BD*( 2) C 2 - C 3 1.45 0.67 0.031 18. BD ( 1) N 11 - H 12 /316. BD*( 1) C 3 - C 4 3.12 1.22 0.055 19. BD ( 1) N 11 - H 13 / 88. RY*( 3) C 3 1.28 1.95 0.045 19. BD ( 1) N 11 - H 13 /313. BD*( 1) C 2 - C 3 4.59 1.17 0.066 20. CR ( 1) C 1 / 64. RY*( 1) C 2 0.82 11.60 0.087 20. CR ( 1) C 1 /309. BD*( 1) C 1 - C 2 2.29 10.73 0.142 20. CR ( 1) C 1 /310. BD*( 1) C 1 - F 14 0.76 10.53 0.082 20. CR ( 1) C 1 /311. BD*( 1) C 1 - F 15 0.83 10.51 0.086 20. CR ( 1) C 1 /312. BD*( 1) C 1 - F 16 0.77 10.53 0.083 21. CR ( 1) C 2 / 44. RY*( 3) C 1 1.45 11.19 0.114 21. CR ( 1) C 2 / 50. RY*( 9) C 1 0.73 12.13 0.084 21. CR ( 1) C 2 / 87. RY*( 2) C 3 2.26 11.16 0.142 21. CR ( 1) C 2 /176. RY*( 3) C 7 1.37 11.15 0.110 21. CR ( 1) C 2 /313. BD*( 1) C 2 - C 3 0.57 10.59 0.070 21. CR ( 1) C 2 /315. BD*( 1) C 2 - C 7 0.54 10.59 0.068 21. CR ( 1) C 2 /316. BD*( 1) C 3 - C 4 0.94 10.62 0.089 21. CR ( 1) C 2 /317. BD*( 1) C 3 - N 11 0.68 10.45 0.076 21. CR ( 1) C 2 /322. BD*( 1) C 6 - C 7 0.66 10.63 0.075 22. CR ( 1) C 3 / 65. RY*( 2) C 2 1.43 11.23 0.113 22. CR ( 1) C 3 /109. RY*( 2) C 4 1.33 11.13 0.109 22. CR ( 1) C 3 /309. BD*( 1) C 1 - C 2 0.74 10.44 0.080 22. CR ( 1) C 3 /315. BD*( 1) C 2 - C 7 0.77 10.61 0.081 22. CR ( 1) C 3 /316. BD*( 1) C 3 - C 4 0.68 10.64 0.076 23. CR ( 1) C 4 / 86. RY*( 1) C 3 1.21 11.55 0.106 23. CR ( 1) C 4 / 88. RY*( 3) C 3 0.61 11.29 0.074 23. CR ( 1) C 4 /130. RY*( 1) C 5 1.76 11.08 0.125 23. CR ( 1) C 4 /313. BD*( 1) C 2 - C 3 1.38 10.51 0.109 23. CR ( 1) C 4 /317. BD*( 1) C 3 - N 11 0.62 10.36 0.072 23. CR ( 1) C 4 /320. BD*( 1) C 5 - C 6 1.14 10.52 0.099 23. CR ( 1) C 4 /321. BD*( 1) C 5 - H 10 0.51 10.39 0.065 24. CR ( 1) C 5 /109. RY*( 2) C 4 1.52 11.08 0.116 24. CR ( 1) C 5 /110. RY*( 3) C 4 0.52 11.08 0.068 24. CR ( 1) C 5 /154. RY*( 3) C 6 1.33 11.13 0.109 24. CR ( 1) C 5 /322. BD*( 1) C 6 - C 7 0.73 10.60 0.079 24. CR ( 1) C 5 /324. BD*( 1) C 6 - H 9 0.52 10.43 0.066 25. CR ( 1) C 6 /131. RY*( 2) C 5 1.36 11.09 0.110 25. CR ( 1) C 6 /176. RY*( 3) C 7 1.11 11.12 0.099 25. CR ( 1) C 6 /177. RY*( 4) C 7 0.51 11.60 0.069 25. CR ( 1) C 6 /315. BD*( 1) C 2 - C 7 0.79 10.56 0.082 25. CR ( 1) C 6 /318. BD*( 1) C 4 - C 5 1.06 10.64 0.095 25. CR ( 1) C 6 /325. BD*( 1) C 7 - H 8 0.52 10.45 0.066 26. CR ( 1) C 7 / 64. RY*( 1) C 2 0.61 11.28 0.074 26. CR ( 1) C 7 / 68. RY*( 5) C 2 0.56 11.72 0.072 26. CR ( 1) C 7 /154. RY*( 3) C 6 1.58 11.14 0.119 26. CR ( 1) C 7 /309. BD*( 1) C 1 - C 2 0.59 10.41 0.071 26. CR ( 1) C 7 /313. BD*( 1) C 2 - C 3 0.86 10.58 0.086 26. CR ( 1) C 7 /320. BD*( 1) C 5 - C 6 0.76 10.59 0.081 27. CR ( 1) N 11 / 87. RY*( 2) C 3 1.04 15.25 0.113 27. CR ( 1) N 11 / 88. RY*( 3) C 3 1.01 15.47 0.112 27. CR ( 1) N 11 /316. BD*( 1) C 3 - C 4 0.56 14.72 0.082 28. CR ( 1) F 14 / 42. RY*( 1) C 1 2.39 25.65 0.222 28. CR ( 1) F 14 / 44. RY*( 3) C 1 0.80 25.62 0.128 29. CR ( 1) F 15 / 43. RY*( 2) C 1 1.40 25.62 0.170 29. CR ( 1) F 15 / 44. RY*( 3) C 1 1.11 25.62 0.151 30. CR ( 1) F 16 / 42. RY*( 1) C 1 0.61 25.65 0.112 30. CR ( 1) F 16 / 43. RY*( 2) C 1 1.96 25.61 0.201 30. CR ( 1) F 16 / 44. RY*( 3) C 1 0.65 25.61 0.115 31. LP ( 1) C 4 / 86. RY*( 1) C 3 3.40 1.78 0.072 31. LP ( 1) C 4 / 87. RY*( 2) C 3 0.61 1.30 0.026 31. LP ( 1) C 4 / 97. RY*( 12) C 3 0.98 3.55 0.055 31. LP ( 1) C 4 /102. RY*( 17) C 3 0.53 6.08 0.053 31. LP ( 1) C 4 /105. RY*( 20) C 3 1.39 12.11 0.121 31. LP ( 1) C 4 /130. RY*( 1) C 5 3.46 1.31 0.062 31. LP ( 1) C 4 /309. BD*( 1) C 1 - C 2 0.58 0.56 0.017 31. LP ( 1) C 4 /313. BD*( 1) C 2 - C 3 13.14 0.74 0.090 31. LP ( 1) C 4 /317. BD*( 1) C 3 - N 11 4.41 0.59 0.047 31. LP ( 1) C 4 /320. BD*( 1) C 5 - C 6 11.74 0.75 0.086 31. LP ( 1) C 4 /321. BD*( 1) C 5 - H 10 2.72 0.62 0.038 31. LP ( 1) C 4 /327. BD*( 1) N 11 - H 13 1.67 0.61 0.029 32. LP ( 1) N 11 / 91. RY*( 6) C 3 1.14 2.68 0.051 32. LP ( 1) N 11 /234. RY*( 2) H 12 0.72 2.46 0.039 32. LP ( 1) N 11 /239. RY*( 2) H 13 0.83 2.42 0.041 32. LP ( 1) N 11 /314. BD*( 2) C 2 - C 3 21.20 0.34 0.083 32. LP ( 1) N 11 /316. BD*( 1) C 3 - C 4 1.07 0.89 0.028 33. LP ( 1) F 14 / 42. RY*( 1) C 1 8.09 2.30 0.122 33. LP ( 1) F 14 / 44. RY*( 3) C 1 2.92 2.26 0.073 33. LP ( 1) F 14 /309. BD*( 1) C 1 - C 2 0.58 1.49 0.027 34. LP ( 2) F 14 / 44. RY*( 3) C 1 0.54 1.61 0.026 34. LP ( 2) F 14 /309. BD*( 1) C 1 - C 2 4.89 0.85 0.058 34. LP ( 2) F 14 /311. BD*( 1) C 1 - F 15 3.79 0.63 0.044 34. LP ( 2) F 14 /312. BD*( 1) C 1 - F 16 5.72 0.64 0.055 35. LP ( 3) F 14 / 43. RY*( 2) C 1 1.02 1.62 0.037 35. LP ( 3) F 14 / 48. RY*( 7) C 1 0.57 2.85 0.037 35. LP ( 3) F 14 /311. BD*( 1) C 1 - F 15 10.82 0.63 0.075 35. LP ( 3) F 14 /312. BD*( 1) C 1 - F 16 8.43 0.64 0.067 36. LP ( 1) F 15 / 42. RY*( 1) C 1 1.50 2.30 0.053 36. LP ( 1) F 15 / 43. RY*( 2) C 1 4.22 2.27 0.087 36. LP ( 1) F 15 / 44. RY*( 3) C 1 3.96 2.27 0.085 36. LP ( 1) F 15 / 47. RY*( 6) C 1 0.60 3.34 0.040 36. LP ( 1) F 15 /309. BD*( 1) C 1 - C 2 0.52 1.50 0.025 37. LP ( 2) F 15 / 44. RY*( 3) C 1 0.56 1.61 0.027 37. LP ( 2) F 15 /309. BD*( 1) C 1 - C 2 4.20 0.84 0.053 37. LP ( 2) F 15 /310. BD*( 1) C 1 - F 14 2.94 0.64 0.039 37. LP ( 2) F 15 /312. BD*( 1) C 1 - F 16 5.72 0.64 0.055 38. LP ( 3) F 15 / 42. RY*( 1) C 1 0.78 1.65 0.032 38. LP ( 3) F 15 /310. BD*( 1) C 1 - F 14 10.48 0.64 0.074 38. LP ( 3) F 15 /312. BD*( 1) C 1 - F 16 7.26 0.64 0.062 38. LP ( 3) F 15 /326. BD*( 1) N 11 - H 12 0.56 0.88 0.020 39. LP ( 1) F 16 / 42. RY*( 1) C 1 2.00 2.29 0.061 39. LP ( 1) F 16 / 43. RY*( 2) C 1 5.96 2.26 0.104 39. LP ( 1) F 16 / 44. RY*( 3) C 1 2.37 2.26 0.065 39. LP ( 1) F 16 / 47. RY*( 6) C 1 0.97 3.33 0.051 39. LP ( 1) F 16 /309. BD*( 1) C 1 - C 2 0.52 1.49 0.025 40. LP ( 2) F 16 / 44. RY*( 3) C 1 0.82 1.60 0.033 40. LP ( 2) F 16 /309. BD*( 1) C 1 - C 2 4.77 0.84 0.057 40. LP ( 2) F 16 /310. BD*( 1) C 1 - F 14 4.38 0.63 0.048 40. LP ( 2) F 16 /311. BD*( 1) C 1 - F 15 5.07 0.62 0.051 41. LP ( 3) F 16 / 42. RY*( 1) C 1 0.68 1.64 0.030 41. LP ( 3) F 16 / 46. RY*( 5) C 1 0.72 2.66 0.040 41. LP ( 3) F 16 /310. BD*( 1) C 1 - F 14 10.13 0.63 0.072 41. LP ( 3) F 16 /311. BD*( 1) C 1 - F 15 9.39 0.62 0.069 311. BD*( 1) C 1 - F 15 / 47. RY*( 6) C 1 0.54 2.06 0.121 311. BD*( 1) C 1 - F 15 /310. BD*( 1) C 1 - F 14 1.15 0.02 0.012 311. BD*( 1) C 1 - F 15 /312. BD*( 1) C 1 - F 16 1.41 0.02 0.013 312. BD*( 1) C 1 - F 16 / 47. RY*( 6) C 1 1.01 2.04 0.169 314. BD*( 2) C 2 - C 3 / 66. RY*( 3) C 2 1.26 0.53 0.048 314. BD*( 2) C 2 - C 3 / 89. RY*( 4) C 3 1.16 0.98 0.063 314. BD*( 2) C 2 - C 3 /211. RY*( 1) N 11 1.07 0.55 0.045 314. BD*( 2) C 2 - C 3 /311. BD*( 1) C 1 - F 15 7.30 0.13 0.051 314. BD*( 2) C 2 - C 3 /312. BD*( 1) C 1 - F 16 7.80 0.15 0.057 314. BD*( 2) C 2 - C 3 /319. BD*( 2) C 4 - C 5 54.32 0.06 0.087 314. BD*( 2) C 2 - C 3 /326. BD*( 1) N 11 - H 12 1.11 0.39 0.038 319. BD*( 2) C 4 - C 5 /111. RY*( 4) C 4 2.53 0.28 0.074 319. BD*( 2) C 4 - C 5 /142. RY*( 13) C 5 0.56 0.60 0.052 323. BD*( 2) C 6 - C 7 /153. RY*( 2) C 6 2.64 0.30 0.059 323. BD*( 2) C 6 - C 7 /162. RY*( 11) C 6 0.78 0.72 0.050 323. BD*( 2) C 6 - C 7 /178. RY*( 5) C 7 1.29 1.45 0.091 323. BD*( 2) C 6 - C 7 /319. BD*( 2) C 4 - C 5 34.33 0.06 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H5F3N) 1. BD ( 1) C 1 - C 2 1.98544 -0.55466 316(v),322(v),313(g),315(g) 174(v),86(v),87(v),94(v) 2. BD ( 1) C 1 - F 14 1.99420 -0.88895 313(v),311(g),312(g),65(v) 42(g) 3. BD ( 1) C 1 - F 15 1.99307 -0.86129 312(g),310(g),315(v),43(g) 314(v) 4. BD ( 1) C 1 - F 16 1.99310 -0.87365 311(g),310(g),43(g),314(v) 315(v) 5. BD ( 1) C 2 - C 3 1.96578 -0.53503 315(g),316(g),325(v),309(g) 310(v),108(v),327(v),174(v) 109(v),317(g),50(v),42(v) 212(v),176(v),180(v),105(g) 84(g),44(v) 6. BD ( 2) C 2 - C 3 1.68476 -0.09530 323(v),319(v),312(v),311(v) 175(v),211(v),326(v),111(v) 48(v) 7. BD ( 1) C 2 - C 7 1.96692 -0.53528 313(g),317(v),322(g),324(v) 152(v),309(g),311(v),154(v) 325(g),155(v),312(v),51(v) 50(v),42(v),86(v) 8. BD ( 1) C 3 - C 4 1.96593 -0.49128 313(g),321(v),309(v),131(v) 326(v),317(g),64(v),318(g) 70(v),71(v) 9. BD ( 1) C 3 - N 11 1.99118 -0.61437 315(v),316(g),318(v),64(v) 313(g),108(v) 10. BD ( 1) C 4 - C 5 1.97438 -0.50524 317(v),320(g),324(v),87(v) 154(v),321(g),206(v),152(v) 316(g),110(g) 11. BD ( 2) C 4 - C 5 1.59276 -0.04992 323(v),314(v),153(v) 12. BD ( 1) C 5 - C 6 1.98084 -0.51994 325(v),322(g),318(g),109(v) 176(v),324(g),174(v),108(v) 321(g) 13. BD ( 1) C 5 - H 10 1.98129 -0.33005 322(v),316(v),152(v),110(v) 108(v),318(g),324(v) 14. BD ( 1) C 6 - C 7 1.97663 -0.54497 315(g),309(v),320(g),321(v) 130(v),325(g),64(v),324(g) 65(v),68(v),133(v) 15. BD ( 2) C 6 - C 7 1.75602 -0.10024 314(v),319(v),132(v),67(v) 16. BD ( 1) C 6 - H 9 1.97866 -0.35906 318(v),315(v),131(v),174(v) 322(g),320(g),321(v),179(v) 17. BD ( 1) C 7 - H 8 1.97849 -0.37119 313(v),320(v),64(v),152(v) 322(g),69(v),309(v),70(v) 315(g) 18. BD ( 1) N 11 - H 12 1.98412 -0.48052 316(v),314(v),87(v),90(v) 19. BD ( 1) N 11 - H 13 1.98853 -0.46571 313(v),88(v) 20. CR ( 1) C 1 1.99900 -10.19515 309(g),311(g),64(v),312(g) 310(g),313(v) 21. CR ( 1) C 2 1.99874 -9.88689 87(v),44(v),176(v),316(v) 50(v),317(v),322(v),313(g) 315(g) 22. CR ( 1) C 3 1.99894 -9.90745 65(v),109(v),315(v),309(v) 316(g) 23. CR ( 1) C 4 1.99912 -9.80189 130(v),313(v),86(v),320(v) 317(v),88(v),321(v) 24. CR ( 1) C 5 1.99918 -9.85687 109(v),154(v),322(v),324(v) 110(v) 25. CR ( 1) C 6 1.99911 -9.86375 131(v),176(v),318(v),315(v) 325(v),177(v) 26. CR ( 1) C 7 1.99907 -9.87466 154(v),313(v),320(v),64(v) 309(v),68(v) 27. CR ( 1) N 11 1.99943 -13.98215 87(v),88(v),316(v) 28. CR ( 1) F 14 1.99992 -24.31966 42(v),44(v) 29. CR ( 1) F 15 1.99992 -24.31956 43(v),44(v) 30. CR ( 1) F 16 1.99992 -24.31164 43(v),44(v),42(v) 31. LP ( 1) C 4 1.85114 -0.03082 313(v),320(v),317(v),130(v) 86(v),321(v),327(r),105(v) 97(v),87(v),309(r),102(v) 32. LP ( 1) N 11 1.86684 -0.15441 314(v),91(v),316(v),239(v) 234(v) 33. LP ( 1) F 14 1.98984 -0.96070 42(v),44(v),309(v) 34. LP ( 2) F 14 1.95915 -0.31368 312(v),309(v),311(v),44(v) 35. LP ( 3) F 14 1.94483 -0.31334 311(v),312(v),43(v),48(v) 36. LP ( 1) F 15 1.99001 -0.96743 43(v),44(v),42(v),47(v) 309(v) 37. LP ( 2) F 15 1.96221 -0.30920 312(v),309(v),310(v),44(v) 38. LP ( 3) F 15 1.94577 -0.30997 310(v),312(v),42(v),326(r) 39. LP ( 1) F 16 1.98980 -0.95763 43(v),44(v),42(v),47(v) 309(v) 40. LP ( 2) F 16 1.95855 -0.30370 311(v),309(v),310(v),44(v) 41. LP ( 3) F 16 1.94098 -0.30381 310(v),311(v),46(v),42(v) 42. RY*( 1) C 1 0.01250 1.33534 43. RY*( 2) C 1 0.01184 1.30225 44. RY*( 3) C 1 0.01003 1.29875 45. RY*( 4) C 1 0.00369 1.32259 46. RY*( 5) C 1 0.00339 2.35607 47. RY*( 6) C 1 0.00304 2.36872 48. RY*( 7) C 1 0.00268 2.53237 49. RY*( 8) C 1 0.00149 3.08772 50. RY*( 9) C 1 0.00064 2.24507 51. RY*( 10) C 1 0.00020 4.53129 52. RY*( 11) C 1 0.00008 1.14970 53. RY*( 12) C 1 0.00009 3.69461 54. RY*( 13) C 1 0.00003 4.86809 55. RY*( 14) C 1 0.00003 3.29395 56. RY*( 15) C 1 0.00000 6.59435 57. RY*( 16) C 1 0.00000 2.72663 58. RY*( 17) C 1 0.00001 1.22283 59. RY*( 18) C 1 0.00000 3.06520 60. RY*( 19) C 1 0.00000 8.06156 61. RY*( 20) C 1 0.00000 3.27463 62. RY*( 21) C 1 0.00001 3.41366 63. RY*( 22) C 1 0.00001 2.85459 64. RY*( 1) C 2 0.00668 1.40268 65. RY*( 2) C 2 0.00439 1.32317 66. RY*( 3) C 2 0.00331 0.71566 67. RY*( 4) C 2 0.00219 0.90027 68. RY*( 5) C 2 0.00177 1.84211 69. RY*( 6) C 2 0.00155 1.05986 70. RY*( 7) C 2 0.00103 1.75146 71. RY*( 8) C 2 0.00064 2.36386 72. RY*( 9) C 2 0.00051 2.07117 73. RY*( 10) C 2 0.00046 1.94391 74. RY*( 11) C 2 0.00037 1.97107 75. RY*( 12) C 2 0.00037 1.34464 76. RY*( 13) C 2 0.00026 1.97245 77. RY*( 14) C 2 0.00018 2.65963 78. RY*( 15) C 2 0.00015 2.96493 79. RY*( 16) C 2 0.00007 3.36360 80. RY*( 17) C 2 0.00006 3.56161 81. RY*( 18) C 2 0.00002 3.21484 82. RY*( 19) C 2 0.00002 3.36981 83. RY*( 20) C 2 0.00001 2.94505 84. RY*( 21) C 2 0.00000 20.82275 85. RY*( 22) C 2 0.00000 3.67953 86. RY*( 1) C 3 0.00729 1.74569 87. RY*( 2) C 3 0.00563 1.27176 88. RY*( 3) C 3 0.00363 1.48819 89. RY*( 4) C 3 0.00211 1.16286 90. RY*( 5) C 3 0.00102 1.90900 91. RY*( 6) C 3 0.00088 2.52284 92. RY*( 7) C 3 0.00056 2.78381 93. RY*( 8) C 3 0.00038 1.83643 94. RY*( 9) C 3 0.00024 2.81878 95. RY*( 10) C 3 0.00020 2.40433 96. RY*( 11) C 3 0.00010 3.36391 97. RY*( 12) C 3 0.00006 3.51801 98. RY*( 13) C 3 0.00007 2.00398 99. RY*( 14) C 3 0.00004 1.87812 100. RY*( 15) C 3 0.00004 2.32417 101. RY*( 16) C 3 0.00001 2.67940 102. RY*( 17) C 3 0.00002 6.04706 103. RY*( 18) C 3 0.00001 4.54280 104. RY*( 19) C 3 0.00002 1.38522 105. RY*( 20) C 3 0.00000 12.08047 106. RY*( 21) C 3 0.00000 2.92461 107. RY*( 22) C 3 0.00001 3.72135 108. RY*( 1) C 4 0.00642 0.87380 109. RY*( 2) C 4 0.00271 1.22457 110. RY*( 3) C 4 0.00153 1.22570 111. RY*( 4) C 4 0.00061 0.51974 112. RY*( 5) C 4 0.00033 1.94490 113. RY*( 6) C 4 0.00026 1.83766 114. RY*( 7) C 4 0.00017 3.37676 115. RY*( 8) C 4 0.00014 2.81216 116. RY*( 9) C 4 0.00011 1.74653 117. RY*( 10) C 4 0.00008 0.86462 118. RY*( 11) C 4 0.00004 1.59567 119. RY*( 12) C 4 0.00003 3.34183 120. RY*( 13) C 4 0.00003 2.71612 121. RY*( 14) C 4 0.00001 3.21833 122. RY*( 15) C 4 0.00002 1.26216 123. RY*( 16) C 4 0.00001 3.16595 124. RY*( 17) C 4 0.00001 2.20475 125. RY*( 18) C 4 0.00000 3.57296 126. RY*( 19) C 4 0.00000 3.05041 127. RY*( 20) C 4 0.00000 0.92918 128. RY*( 21) C 4 0.00000 20.99008 129. RY*( 22) C 4 0.00000 3.71402 130. RY*( 1) C 5 0.01001 1.28015 131. RY*( 2) C 5 0.00683 1.22490 132. RY*( 3) C 5 0.00124 0.76324 133. RY*( 4) C 5 0.00082 1.80864 134. RY*( 5) C 5 0.00060 1.65103 135. RY*( 6) C 5 0.00039 1.90975 136. RY*( 7) C 5 0.00017 1.63842 137. RY*( 8) C 5 0.00010 3.01545 138. RY*( 9) C 5 0.00004 2.68435 139. RY*( 10) C 5 0.00004 3.13817 140. RY*( 11) C 5 0.00003 1.58891 141. RY*( 12) C 5 0.00004 2.47611 142. RY*( 13) C 5 0.00002 0.84211 143. RY*( 14) C 5 0.00001 1.99735 144. RY*( 15) C 5 0.00001 2.79462 145. RY*( 16) C 5 0.00000 3.49830 146. RY*( 17) C 5 0.00000 1.26831 147. RY*( 18) C 5 0.00001 1.43667 148. RY*( 19) C 5 0.00000 3.26280 149. RY*( 20) C 5 0.00000 2.98089 150. RY*( 21) C 5 0.00000 20.64448 151. RY*( 22) C 5 0.00000 3.67542 152. RY*( 1) C 6 0.00725 1.35081 153. RY*( 2) C 6 0.00265 0.48866 154. RY*( 3) C 6 0.00234 1.26883 155. RY*( 4) C 6 0.00129 1.40150 156. RY*( 5) C 6 0.00044 2.95988 157. RY*( 6) C 6 0.00032 2.22821 158. RY*( 7) C 6 0.00023 2.02579 159. RY*( 8) C 6 0.00011 2.32318 160. RY*( 9) C 6 0.00007 4.51153 161. RY*( 10) C 6 0.00006 2.02252 162. RY*( 11) C 6 0.00004 0.90573 163. RY*( 12) C 6 0.00003 1.77119 164. RY*( 13) C 6 0.00002 2.00267 165. RY*( 14) C 6 0.00002 3.50341 166. RY*( 15) C 6 0.00001 1.54971 167. RY*( 16) C 6 0.00000 2.16740 168. RY*( 17) C 6 0.00000 2.30598 169. RY*( 18) C 6 0.00000 2.86936 170. RY*( 19) C 6 0.00001 2.93386 171. RY*( 20) C 6 0.00001 2.63564 172. RY*( 21) C 6 0.00000 18.49206 173. RY*( 22) C 6 0.00000 3.59044 174. RY*( 1) C 7 0.00610 1.49306 175. RY*( 2) C 7 0.00262 0.67033 176. RY*( 3) C 7 0.00235 1.26072 177. RY*( 4) C 7 0.00133 1.74107 178. RY*( 5) C 7 0.00098 1.63315 179. RY*( 6) C 7 0.00036 2.04570 180. RY*( 7) C 7 0.00032 2.32771 181. RY*( 8) C 7 0.00016 1.59238 182. RY*( 9) C 7 0.00010 1.57021 183. RY*( 10) C 7 0.00007 1.58359 184. RY*( 11) C 7 0.00004 2.06094 185. RY*( 12) C 7 0.00004 3.20343 186. RY*( 13) C 7 0.00005 4.24734 187. RY*( 14) C 7 0.00001 3.51570 188. RY*( 15) C 7 0.00002 1.30763 189. RY*( 16) C 7 0.00002 6.07669 190. RY*( 17) C 7 0.00002 4.89360 191. RY*( 18) C 7 0.00000 2.97633 192. RY*( 19) C 7 0.00001 2.64297 193. RY*( 20) C 7 0.00000 12.32187 194. RY*( 21) C 7 0.00000 2.84043 195. RY*( 22) C 7 0.00000 3.86586 196. RY*( 1) H 8 0.00069 1.59152 197. RY*( 2) H 8 0.00026 2.08106 198. RY*( 3) H 8 0.00023 1.90185 199. RY*( 4) H 8 0.00007 2.73419 200. RY*( 5) H 8 0.00006 2.85927 201. RY*( 1) H 9 0.00131 1.43572 202. RY*( 2) H 9 0.00023 2.06201 203. RY*( 3) H 9 0.00020 1.98071 204. RY*( 4) H 9 0.00005 2.91522 205. RY*( 5) H 9 0.00005 2.76399 206. RY*( 1) H 10 0.00426 0.70448 207. RY*( 2) H 10 0.00018 2.52929 208. RY*( 3) H 10 0.00019 2.05066 209. RY*( 4) H 10 0.00006 2.67508 210. RY*( 5) H 10 0.00004 3.00340 211. RY*( 1) N 11 0.00397 0.73089 212. RY*( 2) N 11 0.00279 0.94623 213. RY*( 3) N 11 0.00182 0.82859 214. RY*( 4) N 11 0.00036 1.11013 215. RY*( 5) N 11 0.00018 1.45962 216. RY*( 6) N 11 0.00014 1.82919 217. RY*( 7) N 11 0.00010 1.84748 218. RY*( 8) N 11 0.00008 1.47757 219. RY*( 9) N 11 0.00005 1.53606 220. RY*( 10) N 11 0.00005 1.93839 221. RY*( 11) N 11 0.00005 1.69964 222. RY*( 12) N 11 0.00002 2.04563 223. RY*( 13) N 11 0.00001 4.10879 224. RY*( 14) N 11 0.00000 4.84059 225. RY*( 15) N 11 0.00001 1.00759 226. RY*( 16) N 11 0.00000 4.83156 227. RY*( 17) N 11 0.00000 35.41706 228. RY*( 18) N 11 0.00000 4.96474 229. RY*( 19) N 11 0.00000 4.07628 230. RY*( 20) N 11 0.00000 4.74737 231. RY*( 21) N 11 0.00001 3.97550 232. RY*( 22) N 11 0.00000 5.03433 233. RY*( 1) H 12 0.00117 1.13375 234. RY*( 2) H 12 0.00079 2.30461 235. RY*( 3) H 12 0.00022 2.27398 236. RY*( 4) H 12 0.00017 2.26891 237. RY*( 5) H 12 0.00003 2.69117 238. RY*( 1) H 13 0.00667 0.60814 239. RY*( 2) H 13 0.00073 2.27010 240. RY*( 3) H 13 0.00019 2.19385 241. RY*( 4) H 13 0.00015 2.38354 242. RY*( 5) H 13 0.00002 2.93864 243. RY*( 1) F 14 0.00147 0.77586 244. RY*( 2) F 14 0.00069 0.66491 245. RY*( 3) F 14 0.00061 1.59627 246. RY*( 4) F 14 0.00039 1.77491 247. RY*( 5) F 14 0.00015 2.34643 248. RY*( 6) F 14 0.00013 2.35175 249. RY*( 7) F 14 0.00009 2.52046 250. RY*( 8) F 14 0.00006 3.14268 251. RY*( 9) F 14 0.00003 1.89976 252. RY*( 10) F 14 0.00002 2.47564 253. RY*( 11) F 14 0.00001 2.42232 254. RY*( 12) F 14 0.00000 6.34716 255. RY*( 13) F 14 0.00000 6.13917 256. RY*( 14) F 14 0.00000 9.17781 257. RY*( 15) F 14 0.00001 1.81990 258. RY*( 16) F 14 0.00000 8.90076 259. RY*( 17) F 14 0.00000 6.11132 260. RY*( 18) F 14 0.00000 8.63952 261. RY*( 19) F 14 0.00001 2.37425 262. RY*( 20) F 14 0.00000 8.67246 263. RY*( 21) F 14 0.00000 66.55515 264. RY*( 22) F 14 0.00000 9.13295 265. RY*( 1) F 15 0.00140 0.72063 266. RY*( 2) F 15 0.00088 1.09664 267. RY*( 3) F 15 0.00064 1.23983 268. RY*( 4) F 15 0.00042 1.23631 269. RY*( 5) F 15 0.00024 2.64717 270. RY*( 6) F 15 0.00013 2.31223 271. RY*( 7) F 15 0.00008 2.94798 272. RY*( 8) F 15 0.00006 2.60637 273. RY*( 9) F 15 0.00003 2.18984 274. RY*( 10) F 15 0.00002 2.47982 275. RY*( 11) F 15 0.00002 2.59777 276. RY*( 12) F 15 0.00001 2.23200 277. RY*( 13) F 15 0.00000 6.14490 278. RY*( 14) F 15 0.00000 9.18955 279. RY*( 15) F 15 0.00000 66.64881 280. RY*( 16) F 15 0.00000 9.05221 281. RY*( 17) F 15 0.00001 2.43927 282. RY*( 18) F 15 0.00000 8.80564 283. RY*( 19) F 15 0.00000 6.17091 284. RY*( 20) F 15 0.00000 8.54855 285. RY*( 21) F 15 0.00000 6.14396 286. RY*( 22) F 15 0.00000 8.36766 287. RY*( 1) F 16 0.00132 0.78207 288. RY*( 2) F 16 0.00101 0.98630 289. RY*( 3) F 16 0.00073 1.57291 290. RY*( 4) F 16 0.00039 1.23026 291. RY*( 5) F 16 0.00017 2.51545 292. RY*( 6) F 16 0.00013 2.21577 293. RY*( 7) F 16 0.00006 2.44529 294. RY*( 8) F 16 0.00007 3.19550 295. RY*( 9) F 16 0.00002 2.54455 296. RY*( 10) F 16 0.00003 1.91989 297. RY*( 11) F 16 0.00002 2.51293 298. RY*( 12) F 16 0.00001 2.50465 299. RY*( 13) F 16 0.00002 2.23990 300. RY*( 14) F 16 0.00000 9.01725 301. RY*( 15) F 16 0.00000 66.75201 302. RY*( 16) F 16 0.00000 9.14009 303. RY*( 17) F 16 0.00000 6.16891 304. RY*( 18) F 16 0.00000 8.82890 305. RY*( 19) F 16 0.00000 6.12302 306. RY*( 20) F 16 0.00000 8.54369 307. RY*( 21) F 16 0.00000 6.23406 308. RY*( 22) F 16 0.00000 8.38416 309. BD*( 1) C 1 - C 2 0.05238 0.53306 310. BD*( 1) C 1 - F 14 0.08983 0.33028 311. BD*( 1) C 1 - F 15 0.11643 0.31354 314(v),312(g),310(g),47(g) 312. BD*( 1) C 1 - F 16 0.11151 0.33114 310(g),314(v),47(g),311(g) 313. BD*( 1) C 2 - C 3 0.05074 0.70588 314. BD*( 2) C 2 - C 3 0.45117 0.18525 323(v),319(v),312(v),311(v) 66(g),89(g),326(v),211(v) 315. BD*( 1) C 2 - C 7 0.02401 0.70054 316. BD*( 1) C 3 - C 4 0.01720 0.73560 317. BD*( 1) C 3 - N 11 0.03957 0.56243 318. BD*( 1) C 4 - C 5 0.01076 0.77480 319. BD*( 2) C 4 - C 5 0.20162 0.24243 314(v),323(v),111(g),142(g) 320. BD*( 1) C 5 - C 6 0.03695 0.71715 321. BD*( 1) C 5 - H 10 0.03123 0.58905 322. BD*( 1) C 6 - C 7 0.01652 0.74236 323. BD*( 2) C 6 - C 7 0.36316 0.18401 314(v),319(v),153(g),178(g) 162(g) 324. BD*( 1) C 6 - H 9 0.01803 0.57673 325. BD*( 1) C 7 - H 8 0.01400 0.58203 326. BD*( 1) N 11 - H 12 0.01474 0.57104 327. BD*( 1) N 11 - H 13 0.01879 0.57619 ------------------------------- Total Lewis 80.12357 ( 97.7117%) Valence non-Lewis 1.67866 ( 2.0471%) Rydberg non-Lewis 0.19777 ( 0.2412%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 -1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\SP\RB3LYP\6-311+G(2d,p)\C7H5F3N1(1-)\BESSELMAN\2 5-Sep-2024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geo m=Connectivity\\C7H5NF3(-1) ortho benzyne + NH2 anion\\-1,1\C\C,1,1.48 5813326\C,2,1.413041183,1,121.7677079\C,3,1.413943511,2,122.9987117,1, -177.9707719,0\C,4,1.395129053,3,114.3510035,2,-0.43842088,0\C,5,1.408 804265,4,124.4725,3,-0.64692232,0\C,6,1.381326417,5,119.3226481,4,0.98 397389,0\H,7,1.082436303,6,120.9085986,5,179.7511125,0\H,6,1.088474137 ,7,119.7001091,2,179.7436649,0\H,5,1.093482722,6,116.491394,7,-179.639 1365,0\N,3,1.416978557,4,116.6549655,5,-178.3982872,0\H,11,1.012040677 ,3,115.577972,4,-140.5781552,0\H,11,1.014493586,3,107.448046,4,-14.323 31208,0\F,1,1.363173851,2,113.8688601,3,-174.369297,0\F,1,1.379892088, 2,113.7241088,3,-54.67379573,0\F,1,1.366283182,2,114.3569237,3,64.8574 1062,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-624.2261198\RMSD=3.212e -09\Dipole=-1.0888475,0.4124064,-2.1145854\Quadrupole=3.6019353,6.5163 891,-10.1183244,2.2815918,-6.8357725,-0.2249407\PG=C01 [X(C7H5F3N1)]\\ @ The archive entry for this job was punched. QUANTUM MECHANICS IS BOHRING -- M.S. GORDON Job cpu time: 0 days 0 hours 8 minutes 34.9 seconds. Elapsed time: 0 days 0 hours 8 minutes 38.2 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 25 21:03:32 2024.