Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385026/Gau-134001.inp" -scrdir="/scratch/webmo-1704971/385026/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 134002. 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 13-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-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; ------------------------------------------- C6H7O2N2(+1) meta-nitration arenium aniline ------------------------------------------- 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 N 5 B7 6 A6 1 D5 0 H 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 3 A11 4 D10 0 N 1 B13 2 A12 3 D11 0 O 14 B14 1 A13 2 D12 0 O 14 B15 1 A14 2 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.46138 B2 1.36751 B3 1.39943 B4 1.42551 B5 1.45948 B6 1.08299 B7 1.3541 B8 1.00726 B9 1.0068 B10 1.08598 B11 1.08245 B12 1.08212 B13 1.58419 B14 1.20611 B15 1.20613 B16 1.1159 A1 118.39228 A2 120.379 A3 123.97664 A4 119.10119 A5 117.49846 A6 122.97559 A7 121.09285 A8 121.30091 A9 118.01369 A10 119.1585 A11 122.91437 A12 113.47734 A13 115.29079 A14 115.74145 A15 102.75621 D1 -5.33745 D2 1.37915 D3 9.9797 D4 171.74632 D5 -174.51161 D6 -3.63339 D7 -172.69859 D8 -177.0829 D9 179.0506 D10 177.39834 D11 148.1611 D12 25.43011 D13 -156.6641 D14 -105.59713 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 1.461383 3 6 0 1.203017 0.000000 2.111642 4 6 0 2.397184 -0.112303 1.390707 5 6 0 2.464313 -0.203500 -0.030298 6 6 0 1.255945 -0.220998 -0.709825 7 1 0 1.206980 -0.352406 -1.783693 8 7 0 3.662387 -0.294876 -0.654690 9 1 0 3.720666 -0.435058 -1.650440 10 1 0 4.518316 -0.388868 -0.132956 11 1 0 3.327694 -0.156772 1.948845 12 1 0 1.241939 0.048515 3.192301 13 1 0 -0.948743 0.043359 1.980020 14 7 0 -1.234416 -0.766531 -0.631121 15 8 0 -2.216262 -0.825011 0.066925 16 8 0 -1.077945 -1.175950 -1.754789 17 1 0 -0.292628 1.048279 -0.246394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461383 0.000000 3 C 2.430285 1.367512 0.000000 4 C 2.773656 2.400854 1.399426 0.000000 5 C 2.472886 2.887795 2.494031 1.425510 0.000000 6 C 1.459483 2.518011 2.830604 2.393005 1.386439 7 H 2.182327 3.480159 3.911246 3.398684 2.162742 8 N 3.732111 4.240023 3.713226 2.411996 1.354104 9 H 4.093481 4.869915 4.547647 3.332319 2.063226 10 H 4.536967 4.807111 4.022517 2.626259 2.064904 11 H 3.859550 3.366860 2.136664 1.085977 2.159773 12 H 3.425719 2.130926 1.082447 2.146205 3.455844 13 H 2.196012 1.082117 2.156218 3.400992 3.968786 14 N 1.584193 2.547533 3.748520 4.207650 3.789273 15 O 2.365785 2.745355 4.068535 4.852240 4.722659 16 O 2.371521 3.590068 4.640576 4.806456 4.057970 17 H 1.115899 2.025098 2.982646 3.355911 3.035518 6 7 8 9 10 6 C 0.000000 7 H 1.082986 0.000000 8 N 2.408207 2.703143 0.000000 9 H 2.646777 2.518572 1.007256 0.000000 10 H 3.317231 3.700163 1.006804 1.714974 0.000000 11 H 3.371171 4.297388 2.628590 3.631353 2.409428 12 H 3.911447 4.992242 4.558051 5.461691 4.688633 13 H 3.487950 4.355377 5.321524 5.934012 5.877092 14 N 2.550627 2.731362 4.919522 5.069687 5.786598 15 O 3.608932 3.920042 5.946452 6.192618 6.751645 16 O 2.729639 2.428980 4.945429 4.856592 5.879454 17 H 2.055216 2.563988 4.196775 4.503128 5.022295 11 12 13 14 15 11 H 0.000000 12 H 2.436945 0.000000 13 H 4.281231 2.503745 0.000000 14 N 5.276446 4.627655 2.748743 0.000000 15 O 5.892675 4.742381 2.453692 1.206113 0.000000 16 O 5.845109 5.599543 3.930930 1.206125 2.176595 17 H 4.402040 3.896030 2.529282 2.080509 2.703285 16 17 16 O 0.000000 17 H 2.799853 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598177 0.121482 0.436277 2 6 0 0.325344 1.525705 0.137346 3 6 0 -0.967101 1.899049 -0.108190 4 6 0 -1.980040 0.936280 -0.181841 5 6 0 -1.767994 -0.459744 0.013692 6 6 0 -0.462556 -0.863270 0.248665 7 1 0 -0.196977 -1.908771 0.344868 8 7 0 -2.805537 -1.326761 -0.059682 9 1 0 -2.657772 -2.321211 0.001961 10 1 0 -3.723656 -1.021433 -0.338047 11 1 0 -2.984124 1.269993 -0.426374 12 1 0 -1.213177 2.938116 -0.285611 13 1 0 1.146294 2.230260 0.162245 14 7 0 2.019283 -0.366152 -0.066055 15 8 0 2.852469 0.499215 -0.173988 16 8 0 2.131058 -1.552952 -0.249768 17 1 0 0.789989 0.136322 1.535467 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5768433 0.9806044 0.7271470 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 509.7329209975 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 2.65D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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) = -492.539849349 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0037 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34162 -19.34105 -14.73449 -14.51279 -10.44333 Alpha occ. eigenvalues -- -10.43792 -10.42409 -10.41449 -10.40725 -10.39243 Alpha occ. eigenvalues -- -1.42072 -1.25504 -1.13300 -1.07431 -0.99617 Alpha occ. eigenvalues -- -0.95791 -0.88664 -0.82635 -0.80431 -0.75173 Alpha occ. eigenvalues -- -0.73667 -0.72599 -0.70926 -0.70146 -0.69034 Alpha occ. eigenvalues -- -0.65838 -0.64949 -0.63318 -0.59455 -0.58412 Alpha occ. eigenvalues -- -0.56719 -0.51473 -0.49620 -0.48374 -0.48091 Alpha occ. eigenvalues -- -0.41874 Alpha virt. eigenvalues -- -0.32968 -0.24005 -0.20902 -0.15158 -0.13417 Alpha virt. eigenvalues -- -0.13104 -0.12152 -0.10370 -0.09549 -0.09182 Alpha virt. eigenvalues -- -0.08356 -0.06771 -0.05754 -0.05397 -0.04912 Alpha virt. eigenvalues -- -0.04361 -0.03004 -0.02206 -0.01082 -0.00711 Alpha virt. eigenvalues -- -0.00522 -0.00089 0.00324 0.00859 0.01632 Alpha virt. eigenvalues -- 0.03048 0.03678 0.04031 0.04563 0.05062 Alpha virt. eigenvalues -- 0.05472 0.06038 0.06270 0.06892 0.07275 Alpha virt. eigenvalues -- 0.07439 0.07918 0.08770 0.09563 0.10930 Alpha virt. eigenvalues -- 0.11172 0.11575 0.12683 0.12890 0.13038 Alpha virt. eigenvalues -- 0.14975 0.15264 0.16582 0.17356 0.17435 Alpha virt. eigenvalues -- 0.18264 0.19225 0.20664 0.21214 0.23159 Alpha virt. eigenvalues -- 0.23715 0.26119 0.26485 0.27831 0.29650 Alpha virt. eigenvalues -- 0.30535 0.31979 0.32682 0.33351 0.33907 Alpha virt. eigenvalues -- 0.34663 0.36621 0.36778 0.38165 0.38673 Alpha virt. eigenvalues -- 0.38849 0.42077 0.42670 0.43357 0.43610 Alpha virt. eigenvalues -- 0.46415 0.47126 0.47651 0.49034 0.49300 Alpha virt. eigenvalues -- 0.49511 0.51671 0.53239 0.54155 0.54652 Alpha virt. eigenvalues -- 0.57047 0.58007 0.58618 0.60278 0.61478 Alpha virt. eigenvalues -- 0.62450 0.63560 0.64800 0.65502 0.66163 Alpha virt. eigenvalues -- 0.66854 0.68151 0.70249 0.71991 0.73613 Alpha virt. eigenvalues -- 0.75401 0.77069 0.83227 0.84559 0.86312 Alpha virt. eigenvalues -- 0.88313 0.89782 0.91572 0.93135 0.94719 Alpha virt. eigenvalues -- 0.95535 0.96023 0.98020 0.98267 0.99821 Alpha virt. eigenvalues -- 1.00703 1.01619 1.04344 1.05384 1.06612 Alpha virt. eigenvalues -- 1.08021 1.10260 1.10907 1.11950 1.12265 Alpha virt. eigenvalues -- 1.13453 1.14243 1.16595 1.20317 1.23023 Alpha virt. eigenvalues -- 1.24914 1.26156 1.29237 1.29873 1.32697 Alpha virt. eigenvalues -- 1.34495 1.36161 1.38897 1.41758 1.45295 Alpha virt. eigenvalues -- 1.46310 1.47362 1.48909 1.51469 1.53334 Alpha virt. eigenvalues -- 1.55867 1.57313 1.59027 1.62529 1.63179 Alpha virt. eigenvalues -- 1.64199 1.67722 1.69964 1.74260 1.76376 Alpha virt. eigenvalues -- 1.77046 1.78243 1.83503 1.86329 1.91256 Alpha virt. eigenvalues -- 1.93752 2.00238 2.01632 2.05238 2.09160 Alpha virt. eigenvalues -- 2.13498 2.14144 2.18773 2.27089 2.34515 Alpha virt. eigenvalues -- 2.35192 2.37574 2.40965 2.42189 2.43896 Alpha virt. eigenvalues -- 2.46766 2.50366 2.52614 2.54750 2.56021 Alpha virt. eigenvalues -- 2.58632 2.59297 2.62971 2.64160 2.65425 Alpha virt. eigenvalues -- 2.66863 2.68423 2.75288 2.77372 2.83077 Alpha virt. eigenvalues -- 2.85508 2.93567 2.95935 2.97264 3.00394 Alpha virt. eigenvalues -- 3.01529 3.03211 3.06636 3.10950 3.13219 Alpha virt. eigenvalues -- 3.15486 3.20124 3.22126 3.25405 3.26233 Alpha virt. eigenvalues -- 3.28297 3.29523 3.31855 3.33700 3.35685 Alpha virt. eigenvalues -- 3.37769 3.40912 3.41679 3.44135 3.45611 Alpha virt. eigenvalues -- 3.47912 3.50829 3.51303 3.55487 3.58069 Alpha virt. eigenvalues -- 3.59955 3.60883 3.62607 3.67121 3.71234 Alpha virt. eigenvalues -- 3.73177 3.74721 3.78271 3.81278 3.88613 Alpha virt. eigenvalues -- 4.06511 4.13725 4.24391 4.32052 4.38046 Alpha virt. eigenvalues -- 4.46559 4.56029 4.65521 4.67116 4.68846 Alpha virt. eigenvalues -- 4.75498 4.76780 4.77868 4.83252 4.86125 Alpha virt. eigenvalues -- 4.87332 4.88564 4.94890 4.95266 5.02722 Alpha virt. eigenvalues -- 5.14378 5.22927 5.27524 5.34746 5.79555 Alpha virt. eigenvalues -- 6.16982 6.55506 6.60084 6.63658 6.65105 Alpha virt. eigenvalues -- 6.76749 6.80427 6.85612 6.99564 7.09245 Alpha virt. eigenvalues -- 7.10255 23.49851 23.71887 23.77386 23.79909 Alpha virt. eigenvalues -- 23.84621 24.01681 35.36743 35.54641 49.76923 Alpha virt. eigenvalues -- 49.84627 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.34162 -19.34105 -14.73449 -14.51279 -10.44333 1 1 C 1S -0.00001 -0.00001 0.00001 0.00000 0.56297 2 2S 0.00007 0.00007 -0.00004 -0.00001 0.46301 3 2PX 0.00011 0.00016 0.00003 -0.00011 0.00047 4 2PY -0.00010 0.00002 -0.00001 0.00003 -0.00018 5 2PZ -0.00002 -0.00001 -0.00001 -0.00003 -0.00041 6 3S -0.00032 -0.00042 -0.00092 0.00045 0.02289 7 3PX -0.00068 -0.00082 0.00041 0.00040 -0.00110 8 3PY 0.00035 0.00012 -0.00017 -0.00032 0.00036 9 3PZ 0.00015 0.00015 -0.00019 0.00009 0.00182 10 4S 0.00052 0.00305 0.02109 -0.00631 -0.02552 11 4PX 0.00045 -0.00143 0.00255 0.00182 0.00507 12 4PY 0.00269 -0.00221 -0.00130 0.00063 -0.00092 13 4PZ -0.00016 -0.00055 -0.00224 0.00176 0.00692 14 5S 0.04969 0.05233 -0.01731 0.00961 0.01798 15 5PX -0.00189 0.00168 -0.00204 -0.00348 -0.00402 16 5PY -0.00762 0.00011 -0.00009 0.00251 -0.00000 17 5PZ -0.00518 -0.00545 0.00318 -0.00158 -0.00261 18 6D 0 0.00008 0.00009 -0.00006 0.00002 -0.00034 19 6D+1 0.00009 0.00008 -0.00005 0.00001 0.00018 20 6D-1 0.00001 -0.00008 0.00001 -0.00000 -0.00006 21 6D+2 -0.00006 0.00003 0.00013 0.00000 -0.00003 22 6D-2 -0.00005 0.00005 -0.00010 0.00000 0.00005 23 7D 0 -0.00043 -0.00048 -0.00034 0.00007 0.00398 24 7D+1 -0.00019 0.00001 -0.00016 -0.00022 0.00032 25 7D-1 -0.00034 0.00040 0.00009 0.00003 0.00021 26 7D+2 0.00010 -0.00174 -0.00008 -0.00116 -0.00111 27 7D-2 0.00169 -0.00019 0.00004 0.00022 0.00070 28 2 C 1S -0.00000 -0.00001 0.00000 0.00000 0.00352 29 2S 0.00002 0.00003 0.00000 -0.00000 0.00286 30 2PX 0.00004 0.00005 0.00006 0.00004 0.00020 31 2PY -0.00003 -0.00004 -0.00006 0.00004 -0.00055 32 2PZ -0.00001 0.00006 0.00002 0.00002 0.00015 33 3S -0.00005 -0.00025 0.00026 -0.00012 0.00061 34 3PX -0.00026 -0.00018 -0.00030 -0.00023 -0.00071 35 3PY 0.00017 0.00043 0.00032 -0.00025 0.00128 36 3PZ 0.00009 -0.00033 -0.00006 -0.00009 -0.00034 37 4S -0.00077 -0.00225 -0.00666 0.00140 0.01567 38 4PX -0.00102 0.00224 0.00012 -0.00088 -0.00648 39 4PY -0.00021 0.00084 0.00428 -0.00042 -0.00409 40 4PZ -0.00043 0.00037 0.00015 -0.00030 -0.00122 41 5S -0.00209 -0.02295 0.00613 -0.01568 -0.01413 42 5PX -0.00485 0.00042 0.00242 0.00233 0.00209 43 5PY 0.00753 0.00478 -0.00258 0.00050 0.00000 44 5PZ 0.00045 -0.00046 -0.00046 0.00047 0.00100 45 6D 0 0.00003 0.00000 0.00000 -0.00002 0.00002 46 6D+1 0.00005 -0.00001 0.00009 0.00001 0.00001 47 6D-1 -0.00004 0.00004 -0.00000 -0.00000 -0.00002 48 6D+2 0.00003 0.00002 -0.00006 0.00001 -0.00007 49 6D-2 0.00001 -0.00000 0.00003 0.00004 -0.00002 50 7D 0 -0.00008 0.00002 0.00011 0.00005 -0.00068 51 7D+1 -0.00037 -0.00001 -0.00060 -0.00013 0.00012 52 7D-1 0.00018 0.00028 0.00015 0.00017 0.00089 53 7D+2 -0.00021 0.00021 0.00058 0.00010 0.00361 54 7D-2 0.00073 0.00043 0.00033 0.00025 0.00151 55 3 C 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00008 56 2S -0.00001 0.00002 0.00002 -0.00000 0.00003 57 2PX -0.00001 0.00001 0.00001 0.00001 0.00016 58 2PY -0.00001 -0.00001 -0.00000 -0.00012 -0.00016 59 2PZ 0.00002 -0.00000 0.00005 0.00002 0.00007 60 3S 0.00024 -0.00018 -0.00030 0.00056 -0.00111 61 3PX 0.00019 -0.00012 -0.00013 -0.00024 -0.00152 62 3PY 0.00007 0.00004 0.00004 0.00044 0.00146 63 3PZ -0.00009 -0.00001 -0.00023 -0.00013 -0.00057 64 4S -0.00051 0.00393 0.00448 -0.00824 -0.01076 65 4PX -0.00056 0.00086 -0.00042 0.00048 -0.00307 66 4PY 0.00067 -0.00187 -0.00344 0.00391 0.00635 67 4PZ -0.00009 0.00028 -0.00013 -0.00027 -0.00105 68 5S 0.00737 0.00991 0.00405 -0.00773 -0.00099 69 5PX -0.00726 0.00075 0.00020 0.00463 0.00292 70 5PY -0.00403 -0.00294 -0.00017 0.00205 0.00217 71 5PZ -0.00132 0.00082 0.00058 0.00036 -0.00008 72 6D 0 -0.00000 0.00002 0.00002 0.00001 0.00012 73 6D+1 -0.00001 0.00001 0.00001 -0.00000 -0.00007 74 6D-1 0.00001 0.00001 -0.00001 0.00001 0.00005 75 6D+2 0.00000 -0.00002 -0.00001 0.00000 -0.00010 76 6D-2 -0.00002 0.00002 0.00001 -0.00001 0.00004 77 7D 0 0.00004 -0.00013 -0.00029 0.00025 -0.00058 78 7D+1 -0.00011 0.00001 -0.00023 0.00012 -0.00018 79 7D-1 0.00005 -0.00001 0.00019 0.00018 -0.00012 80 7D+2 0.00014 0.00023 0.00016 0.00128 -0.00047 81 7D-2 0.00026 0.00018 0.00022 0.00016 0.00134 82 4 C 1S -0.00000 -0.00000 -0.00000 -0.00001 -0.00040 83 2S 0.00000 0.00000 0.00001 0.00007 -0.00019 84 2PX -0.00001 0.00001 0.00003 -0.00010 0.00008 85 2PY -0.00001 0.00002 -0.00002 -0.00006 -0.00004 86 2PZ 0.00001 0.00001 0.00001 0.00001 0.00004 87 3S -0.00011 -0.00003 -0.00002 -0.00122 -0.00165 88 3PX 0.00002 -0.00007 -0.00026 0.00034 -0.00070 89 3PY 0.00003 -0.00006 0.00012 0.00068 0.00046 90 3PZ -0.00004 -0.00005 -0.00009 -0.00010 -0.00031 91 4S 0.00083 -0.00226 -0.00700 0.01452 0.00686 92 4PX -0.00069 -0.00130 -0.00255 0.01056 0.00525 93 4PY -0.00060 0.00012 0.00088 -0.00236 -0.00128 94 4PZ -0.00007 -0.00025 -0.00039 0.00209 0.00090 95 5S -0.02420 -0.02541 -0.00434 0.01674 0.01562 96 5PX -0.00444 -0.00119 -0.00105 0.00716 0.00197 97 5PY -0.00343 0.00535 -0.00029 0.00535 -0.00078 98 5PZ -0.00051 -0.00098 -0.00054 0.00097 0.00069 99 6D 0 0.00001 -0.00000 -0.00000 0.00009 0.00003 100 6D+1 -0.00000 -0.00001 -0.00001 -0.00004 -0.00001 101 6D-1 0.00001 0.00000 0.00000 0.00003 0.00001 102 6D+2 0.00001 0.00001 -0.00001 -0.00001 0.00005 103 6D-2 -0.00002 0.00000 0.00000 0.00008 -0.00003 104 7D 0 -0.00009 0.00006 0.00017 -0.00067 0.00003 105 7D+1 0.00003 0.00006 0.00018 0.00094 0.00004 106 7D-1 -0.00001 -0.00003 -0.00001 -0.00031 0.00005 107 7D+2 0.00007 0.00016 0.00036 0.00224 0.00029 108 7D-2 0.00010 -0.00027 -0.00022 -0.00252 -0.00015 109 5 C 1S -0.00000 0.00000 -0.00000 0.00003 -0.00069 110 2S 0.00002 -0.00001 0.00002 -0.00008 -0.00047 111 2PX 0.00002 -0.00000 0.00002 -0.00035 0.00019 112 2PY -0.00001 0.00001 0.00001 -0.00029 0.00001 113 2PZ -0.00000 0.00002 0.00004 -0.00001 0.00006 114 3S -0.00017 0.00025 -0.00025 0.00232 -0.00079 115 3PX -0.00015 0.00012 -0.00019 0.00049 -0.00168 116 3PY 0.00005 -0.00012 -0.00001 0.00042 -0.00008 117 3PZ -0.00001 -0.00006 -0.00020 -0.00004 -0.00043 118 4S 0.00171 0.00106 0.00307 -0.00800 -0.01232 119 4PX 0.00310 0.00033 0.00217 -0.01848 -0.00864 120 4PY -0.00050 0.00023 0.00393 -0.01474 -0.00455 121 4PZ 0.00043 0.00005 -0.00046 -0.00132 -0.00076 122 5S 0.01239 0.00444 0.00116 -0.00069 0.00714 123 5PX 0.00346 -0.00434 0.00093 -0.00911 0.00460 124 5PY 0.00397 0.01095 0.00233 -0.00705 -0.00518 125 5PZ 0.00120 -0.00163 0.00015 -0.00125 0.00089 126 6D 0 0.00001 0.00000 0.00002 -0.00002 0.00012 127 6D+1 0.00000 -0.00001 0.00002 -0.00002 -0.00008 128 6D-1 -0.00001 0.00000 0.00000 0.00003 0.00000 129 6D+2 -0.00002 0.00002 -0.00001 0.00004 -0.00003 130 6D-2 0.00001 0.00001 0.00001 0.00020 0.00006 131 7D 0 -0.00000 0.00002 -0.00023 0.00105 -0.00022 132 7D+1 -0.00001 -0.00006 -0.00035 0.00010 -0.00026 133 7D-1 0.00008 -0.00007 -0.00011 -0.00062 -0.00016 134 7D+2 -0.00001 -0.00028 -0.00029 -0.00106 -0.00249 135 7D-2 -0.00005 -0.00045 -0.00028 -0.00495 -0.00088 136 6 C 1S -0.00001 -0.00000 0.00000 -0.00001 0.00284 137 2S 0.00003 0.00002 -0.00000 0.00006 0.00229 138 2PX 0.00006 0.00007 0.00008 -0.00007 0.00048 139 2PY 0.00001 0.00001 0.00001 -0.00009 0.00033 140 2PZ 0.00005 -0.00001 0.00001 0.00001 0.00011 141 3S -0.00030 -0.00003 0.00031 -0.00107 0.00073 142 3PX -0.00046 -0.00042 -0.00043 0.00064 -0.00132 143 3PY -0.00030 -0.00009 -0.00003 0.00028 -0.00055 144 3PZ -0.00025 0.00007 -0.00003 0.00001 -0.00023 145 4S -0.00202 -0.00300 -0.00685 0.01494 0.01864 146 4PX 0.00244 -0.00041 -0.00318 -0.00227 -0.00375 147 4PY -0.00155 -0.00014 -0.00384 0.01085 0.00837 148 4PZ 0.00058 -0.00020 0.00040 -0.00138 -0.00188 149 5S -0.03459 -0.00920 0.00550 0.00272 -0.02686 150 5PX -0.00484 -0.01432 0.00128 0.00544 0.00039 151 5PY -0.00624 -0.00560 -0.00036 0.00389 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0.03069 152 5PZ -0.00916 153 6D 0 0.00157 154 6D+1 0.00171 155 6D-1 0.00077 156 6D+2 0.00452 157 6D-2 0.00489 158 7D 0 0.00538 159 7D+1 0.02463 160 7D-1 0.00641 161 7D+2 0.02703 162 7D-2 0.02210 163 7 H 1S 0.27264 164 2S 0.48644 165 3S 0.03159 166 4PX 0.00498 167 4PY 0.01846 168 4PZ 0.00528 169 8 N 1S 1.09434 170 2S 0.89640 171 2PX 0.25296 172 2PY 0.25342 173 2PZ 0.32468 174 3S 0.83415 175 3PX 0.56683 176 3PY 0.56321 177 3PZ 0.69376 178 4S 0.63997 179 4PX 0.30285 180 4PY 0.29584 181 4PZ 0.59513 182 5S 0.01158 183 5PX 0.05040 184 5PY 0.06483 185 5PZ 0.04958 186 6D 0 0.00066 187 6D+1 0.00052 188 6D-1 0.00021 189 6D+2 0.00184 190 6D-2 0.00196 191 7D 0 0.00258 192 7D+1 0.00705 193 7D-1 0.00424 194 7D+2 0.00935 195 7D-2 0.00357 196 9 H 1S 0.27101 197 2S 0.42590 198 3S -0.02089 199 4PX 0.00620 200 4PY 0.02657 201 4PZ 0.01513 202 10 H 1S 0.27138 203 2S 0.42694 204 3S -0.01811 205 4PX 0.02451 206 4PY 0.00715 207 4PZ 0.01644 208 11 H 1S 0.27593 209 2S 0.49889 210 3S 0.03941 211 4PX 0.01710 212 4PY 0.00505 213 4PZ 0.00503 214 12 H 1S 0.27569 215 2S 0.50320 216 3S 0.03657 217 4PX 0.00387 218 4PY 0.01841 219 4PZ 0.00595 220 13 H 1S 0.27248 221 2S 0.48230 222 3S 0.02323 223 4PX 0.01377 224 4PY 0.01031 225 4PZ 0.00466 226 14 N 1S 1.09500 227 2S 0.89592 228 2PX 0.25432 229 2PY 0.26174 230 2PZ 0.23921 231 3S 0.91124 232 3PX 0.57750 233 3PY 0.57053 234 3PZ 0.54306 235 4S 0.39158 236 4PX 0.19181 237 4PY -0.00493 238 4PZ 0.30575 239 5S 0.10978 240 5PX 0.01464 241 5PY 0.09190 242 5PZ 0.03279 243 6D 0 0.00178 244 6D+1 0.00161 245 6D-1 0.00514 246 6D+2 0.00857 247 6D-2 0.00846 248 7D 0 0.00865 249 7D+1 0.02326 250 7D-1 0.06723 251 7D+2 0.09490 252 7D-2 0.08790 253 15 O 1S 1.08406 254 2S 0.90884 255 2PX 0.32416 256 2PY 0.32669 257 2PZ 0.30199 258 3S 1.03866 259 3PX 0.66783 260 3PY 0.67613 261 3PZ 0.62478 262 4S 0.94642 263 4PX 0.41563 264 4PY 0.41652 265 4PZ 0.47292 266 5S -0.15374 267 5PX 0.03140 268 5PY -0.00860 269 5PZ 0.00089 270 6D 0 0.00066 271 6D+1 0.00045 272 6D-1 0.00047 273 6D+2 0.00072 274 6D-2 0.00203 275 7D 0 0.00377 276 7D+1 0.00774 277 7D-1 0.00716 278 7D+2 0.00919 279 7D-2 0.01092 280 16 O 1S 1.08406 281 2S 0.90884 282 2PX 0.39082 283 2PY 0.26280 284 2PZ 0.29931 285 3S 1.03857 286 3PX 0.77629 287 3PY 0.57234 288 3PZ 0.62008 289 4S 0.94712 290 4PX 0.57504 291 4PY 0.26374 292 4PZ 0.46815 293 5S -0.14096 294 5PX 0.01896 295 5PY 0.00464 296 5PZ 0.00245 297 6D 0 0.00064 298 6D+1 0.00003 299 6D-1 0.00098 300 6D+2 0.00194 301 6D-2 0.00075 302 7D 0 0.00417 303 7D+1 0.00059 304 7D-1 0.01421 305 7D+2 0.01076 306 7D-2 0.00894 307 17 H 1S 0.25299 308 2S 0.46891 309 3S 0.00654 310 4PX 0.00405 311 4PY 0.00467 312 4PZ 0.01708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.974581 -0.208661 0.087632 -0.767488 -0.275706 -0.183865 2 C -0.208661 7.130848 -0.265495 0.288007 -0.171332 -1.066297 3 C 0.087632 -0.265495 5.975044 0.176033 0.030256 -0.301352 4 C -0.767488 0.288007 0.176033 6.143356 0.355975 -0.636262 5 C -0.275706 -0.171332 0.030256 0.355975 6.884007 -1.170089 6 C -0.183865 -1.066297 -0.301352 -0.636262 -1.170089 9.176153 7 H 0.018544 0.009374 -0.005144 -0.026648 -0.112843 0.472771 8 N 0.045408 0.009382 0.044481 -0.009906 0.053887 0.022899 9 H 0.006208 0.002115 -0.002246 -0.026383 -0.076229 0.071952 10 H -0.003787 0.000210 0.010975 0.071525 -0.066546 -0.036234 11 H 0.005540 0.015467 -0.004812 0.472833 -0.110753 -0.035350 12 H 0.025733 -0.061044 0.430195 -0.072143 0.032376 -0.000250 13 H -0.030905 0.415077 -0.044269 0.018541 -0.006029 0.008605 14 N 0.011359 0.094675 -0.108663 0.056616 -0.067176 0.079782 15 O -0.131553 0.032506 0.158579 -0.011434 -0.009490 -0.062434 16 O -0.213133 -0.056231 -0.015481 0.014332 0.166193 0.076899 17 H 0.331765 -0.003230 -0.014598 0.010112 -0.027773 0.007176 7 8 9 10 11 12 1 C 0.018544 0.045408 0.006208 -0.003787 0.005540 0.025733 2 C 0.009374 0.009382 0.002115 0.000210 0.015467 -0.061044 3 C -0.005144 0.044481 -0.002246 0.010975 -0.004812 0.430195 4 C -0.026648 -0.009906 -0.026383 0.071525 0.472833 -0.072143 5 C -0.112843 0.053887 -0.076229 -0.066546 -0.110753 0.032376 6 C 0.472771 0.022899 0.071952 -0.036234 -0.035350 -0.000250 7 H 0.466382 -0.000876 0.003088 0.000081 -0.000157 0.000046 8 N -0.000876 6.596804 0.382494 0.379900 -0.000856 -0.000578 9 H 0.003088 0.382494 0.371149 -0.008442 0.000101 0.000013 10 H 0.000081 0.379900 -0.008442 0.376576 0.004097 -0.000016 11 H -0.000157 -0.000856 0.000101 0.004097 0.500194 -0.004703 12 H 0.000046 -0.000578 0.000013 -0.000016 -0.004703 0.498412 13 H -0.000161 0.000165 -0.000003 -0.000004 -0.000185 -0.003814 14 N -0.007512 -0.001480 0.000127 -0.000022 -0.000024 -0.000338 15 O -0.000084 0.000037 -0.000008 -0.000003 0.000003 0.000100 16 O 0.003597 -0.000468 -0.000017 -0.000000 0.000002 0.000023 17 H -0.001061 0.000626 -0.000003 0.000011 0.000005 -0.000321 13 14 15 16 17 1 C -0.030905 0.011359 -0.131553 -0.213133 0.331765 2 C 0.415077 0.094675 0.032506 -0.056231 -0.003230 3 C -0.044269 -0.108663 0.158579 -0.015481 -0.014598 4 C 0.018541 0.056616 -0.011434 0.014332 0.010112 5 C -0.006029 -0.067176 -0.009490 0.166193 -0.027773 6 C 0.008605 0.079782 -0.062434 0.076899 0.007176 7 H -0.000161 -0.007512 -0.000084 0.003597 -0.001061 8 N 0.000165 -0.001480 0.000037 -0.000468 0.000626 9 H -0.000003 0.000127 -0.000008 -0.000017 -0.000003 10 H -0.000004 -0.000022 -0.000003 -0.000000 0.000011 11 H -0.000185 -0.000024 0.000003 0.000002 0.000005 12 H -0.003814 -0.000338 0.000100 0.000023 -0.000321 13 H 0.453669 -0.007319 0.003707 -0.000187 -0.000139 14 N -0.007319 5.852341 0.435896 0.440886 0.010193 15 O 0.003707 0.435896 7.758749 -0.047338 -0.009539 16 O -0.000187 0.440886 -0.047338 7.772745 -0.006579 17 H -0.000139 0.010193 -0.009539 -0.006579 0.457603 Mulliken charges: 1 1 C 0.308328 2 C -0.165371 3 C -0.151135 4 C -0.057066 5 C 0.571272 6 C -0.424104 7 H 0.180601 8 N -0.521919 9 H 0.276084 10 H 0.271680 11 H 0.158596 12 H 0.156309 13 H 0.193252 14 N 0.210659 15 O -0.117696 16 O -0.135242 17 H 0.245752 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.554080 2 C 0.027881 3 C 0.005174 4 C 0.101530 5 C 0.571272 6 C -0.243503 8 N 0.025845 14 N 0.210659 15 O -0.117696 16 O -0.135242 Electronic spatial extent (au): = 1463.3650 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.0415 Y= 1.4125 Z= 1.0217 Tot= 7.2541 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9219 YY= -40.0768 ZZ= -54.3937 XY= 4.1913 XZ= 5.3676 YZ= -1.2255 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8755 YY= 3.7207 ZZ= -10.5962 XY= 4.1913 XZ= 5.3676 YZ= -1.2255 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -79.2132 YYY= 1.5776 ZZZ= 2.0341 XYY= -22.3253 XXY= -9.2709 XXZ= -7.8087 XZZ= 10.9665 YZZ= -1.9973 YYZ= -1.3531 XYZ= 0.2872 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -983.5994 YYYY= -404.5635 ZZZZ= -72.1746 XXXY= 45.4539 XXXZ= 49.8873 YYYX= 36.9864 YYYZ= -8.9411 ZZZX= 1.9691 ZZZY= 1.3604 XXYY= -231.8742 XXZZ= -216.4553 YYZZ= -105.3631 XXYZ= 0.3286 YYXZ= 7.1731 ZZXY= -3.0682 N-N= 5.097329209975D+02 E-N=-2.156545710794D+03 KE= 4.907033587896D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.341616 29.127559 2 O -19.341052 29.127671 3 O -14.734489 22.057247 4 O -14.512790 22.047283 5 O -10.443328 15.955047 6 O -10.437917 15.954613 7 O -10.424094 15.954040 8 O -10.414490 15.953465 9 O -10.407252 15.952839 10 O -10.392430 15.951955 11 O -1.420719 2.614869 12 O -1.255039 2.890910 13 O -1.132998 1.786425 14 O -1.074308 1.621904 15 O -0.996173 1.674726 16 O -0.957909 1.739865 17 O -0.886643 1.852910 18 O -0.826353 1.557156 19 O -0.804312 2.041551 20 O -0.751730 1.769537 21 O -0.736671 1.629328 22 O -0.725992 1.503787 23 O -0.709264 1.705896 24 O -0.701455 1.636527 25 O -0.690339 2.578895 26 O -0.658380 1.369837 27 O -0.649491 1.602473 28 O -0.633175 1.335296 29 O -0.594549 1.482179 30 O -0.584123 1.260364 31 O -0.567186 1.425114 32 O -0.514726 1.319413 33 O -0.496203 2.460660 34 O -0.483745 2.439573 35 O -0.480906 2.426600 36 O -0.418737 1.544165 37 V -0.329683 1.408723 38 V -0.240049 2.690269 39 V -0.209022 1.441035 40 V -0.151576 0.568618 41 V -0.134170 1.363791 42 V -0.131037 0.935460 43 V -0.121517 0.571694 44 V -0.103701 0.602191 45 V -0.095494 0.447592 46 V -0.091825 0.525566 47 V -0.083564 0.580349 48 V -0.067710 0.883719 49 V -0.057538 0.772859 50 V -0.053972 0.717176 51 V -0.049116 0.591160 52 V -0.043613 0.557838 53 V -0.030035 0.471449 54 V -0.022061 0.546719 55 V -0.010824 0.541808 56 V -0.007113 0.364188 57 V -0.005225 0.442498 58 V -0.000891 0.902143 59 V 0.003240 0.597135 60 V 0.008589 0.706600 61 V 0.016323 0.951126 62 V 0.030477 1.074084 63 V 0.036784 0.616772 64 V 0.040306 0.546881 65 V 0.045626 0.571589 66 V 0.050616 0.781727 67 V 0.054723 0.826647 68 V 0.060376 0.896516 69 V 0.062696 0.717573 70 V 0.068919 0.713371 71 V 0.072746 0.636520 72 V 0.074391 0.628229 73 V 0.079182 1.038502 74 V 0.087703 1.074222 75 V 0.095631 0.841408 76 V 0.109301 0.795400 77 V 0.111716 1.264063 78 V 0.115754 0.939930 79 V 0.126830 0.837452 80 V 0.128904 0.578591 81 V 0.130376 0.961576 82 V 0.149754 1.340469 83 V 0.152636 0.975071 84 V 0.165824 0.663082 85 V 0.173556 0.792645 86 V 0.174346 0.795836 87 V 0.182636 0.962649 88 V 0.192255 1.146265 89 V 0.206639 1.354932 90 V 0.212137 1.555498 91 V 0.231586 1.035159 92 V 0.237150 0.949891 93 V 0.261187 1.366912 94 V 0.264855 1.921563 95 V 0.278309 1.735471 96 V 0.296499 1.310601 97 V 0.305348 1.567260 98 V 0.319788 1.479389 99 V 0.326821 1.187398 100 V 0.333509 1.496215 101 V 0.339074 1.515996 102 V 0.346630 1.445830 103 V 0.366211 1.486891 104 V 0.367784 1.316548 105 V 0.381649 1.415894 106 V 0.386725 1.374086 107 V 0.388487 1.350003 108 V 0.420771 1.766306 109 V 0.426698 1.614930 110 V 0.433571 1.646412 111 V 0.436100 1.373578 112 V 0.464147 1.627633 113 V 0.471264 1.547578 114 V 0.476514 1.670912 115 V 0.490345 1.653595 116 V 0.493003 1.848190 117 V 0.495113 1.848385 118 V 0.516715 1.532849 119 V 0.532386 1.775650 120 V 0.541547 1.600365 121 V 0.546524 1.697765 122 V 0.570471 2.084045 123 V 0.580068 1.631788 124 V 0.586182 1.897287 125 V 0.602785 1.755750 126 V 0.614780 1.795497 127 V 0.624500 1.766679 128 V 0.635605 2.121290 129 V 0.647998 1.841308 130 V 0.655021 1.769449 131 V 0.661628 1.906805 132 V 0.668539 1.842382 133 V 0.681510 1.631729 134 V 0.702490 1.819837 135 V 0.719914 1.625311 136 V 0.736129 1.806106 137 V 0.754010 1.881252 138 V 0.770693 1.831232 139 V 0.832271 1.874214 140 V 0.845586 1.854180 141 V 0.863119 1.944258 142 V 0.883135 2.082197 143 V 0.897822 2.140404 144 V 0.915723 2.060488 145 V 0.931350 2.002470 146 V 0.947189 2.102156 147 V 0.955354 2.179051 148 V 0.960231 2.057926 149 V 0.980202 2.229193 150 V 0.982670 2.392585 151 V 0.998213 2.133156 152 V 1.007034 2.193910 153 V 1.016188 2.039651 154 V 1.043435 2.225533 155 V 1.053838 2.389917 156 V 1.066117 2.173227 157 V 1.080213 2.417302 158 V 1.102600 2.363031 159 V 1.109067 2.408093 160 V 1.119503 2.359101 161 V 1.122650 2.388546 162 V 1.134534 2.360482 163 V 1.142432 2.652437 164 V 1.165948 2.297468 165 V 1.203171 2.308217 166 V 1.230232 2.528367 167 V 1.249144 2.506909 168 V 1.261562 2.546915 169 V 1.292373 2.708404 170 V 1.298730 2.469606 171 V 1.326967 2.441339 172 V 1.344949 2.646033 173 V 1.361610 2.561589 174 V 1.388965 2.416069 175 V 1.417580 2.752508 176 V 1.452952 2.668593 177 V 1.463096 2.790406 178 V 1.473619 3.601421 179 V 1.489088 2.884283 180 V 1.514690 2.846434 181 V 1.533341 2.615053 182 V 1.558671 3.292807 183 V 1.573125 3.608518 184 V 1.590274 3.258783 185 V 1.625287 3.169630 186 V 1.631787 3.162401 187 V 1.641993 2.962318 188 V 1.677223 2.847007 189 V 1.699637 3.017655 190 V 1.742597 3.166628 191 V 1.763755 3.088204 192 V 1.770457 3.011776 193 V 1.782430 3.208674 194 V 1.835030 3.017502 195 V 1.863285 3.148079 196 V 1.912558 3.116587 197 V 1.937524 3.011320 198 V 2.002379 3.490788 199 V 2.016324 3.541136 200 V 2.052378 3.327725 201 V 2.091605 3.696064 202 V 2.134979 3.583133 203 V 2.141444 3.986905 204 V 2.187726 4.031903 205 V 2.270894 4.057338 206 V 2.345146 4.129649 207 V 2.351917 4.285155 208 V 2.375744 4.170307 209 V 2.409652 4.856628 210 V 2.421894 4.650602 211 V 2.438956 4.352182 212 V 2.467661 4.119563 213 V 2.503662 4.349818 214 V 2.526144 4.285819 215 V 2.547500 4.224865 216 V 2.560211 4.870658 217 V 2.586321 4.679148 218 V 2.592969 4.169613 219 V 2.629705 4.635619 220 V 2.641595 6.112503 221 V 2.654254 5.865368 222 V 2.668633 4.672957 223 V 2.684227 4.488551 224 V 2.752875 5.964674 225 V 2.773720 5.660186 226 V 2.830768 5.891759 227 V 2.855079 5.635939 228 V 2.935667 5.147976 229 V 2.959353 5.054609 230 V 2.972639 5.386045 231 V 3.003936 5.643985 232 V 3.015286 5.371262 233 V 3.032109 5.423615 234 V 3.066355 5.642018 235 V 3.109501 5.156305 236 V 3.132186 5.114169 237 V 3.154863 5.931764 238 V 3.201245 5.979641 239 V 3.221260 6.242462 240 V 3.254049 5.812459 241 V 3.262325 5.430560 242 V 3.282968 6.120292 243 V 3.295228 5.625795 244 V 3.318553 5.615950 245 V 3.336999 6.097111 246 V 3.356849 5.346155 247 V 3.377687 6.137761 248 V 3.409119 6.044113 249 V 3.416792 5.596787 250 V 3.441348 6.064487 251 V 3.456114 6.063625 252 V 3.479117 5.835688 253 V 3.508287 6.261161 254 V 3.513029 6.773398 255 V 3.554873 5.722846 256 V 3.580686 6.315194 257 V 3.599545 6.256219 258 V 3.608833 6.156061 259 V 3.626070 6.234816 260 V 3.671211 6.456457 261 V 3.712337 6.446507 262 V 3.731770 6.020593 263 V 3.747212 8.571833 264 V 3.782711 6.051358 265 V 3.812785 5.937248 266 V 3.886130 6.723809 267 V 4.065110 6.986385 268 V 4.137255 7.220873 269 V 4.243912 10.253722 270 V 4.320522 7.353384 271 V 4.380457 8.265479 272 V 4.465590 7.618592 273 V 4.560294 7.668580 274 V 4.655207 7.680781 275 V 4.671163 7.911041 276 V 4.688461 7.559520 277 V 4.754983 9.035256 278 V 4.767797 7.518801 279 V 4.778675 8.114475 280 V 4.832521 9.712909 281 V 4.861255 7.852725 282 V 4.873316 11.399817 283 V 4.885636 11.448932 284 V 4.948900 8.839553 285 V 4.952657 9.664188 286 V 5.027222 7.965004 287 V 5.143780 9.808537 288 V 5.229268 9.993929 289 V 5.275242 8.078950 290 V 5.347461 9.633638 291 V 5.795545 12.002744 292 V 6.169821 12.075891 293 V 6.555056 10.170537 294 V 6.600839 10.203350 295 V 6.636577 10.242672 296 V 6.651045 10.313598 297 V 6.767491 10.385691 298 V 6.804274 10.425347 299 V 6.856123 10.509508 300 V 6.995640 10.588814 301 V 7.092451 10.761991 302 V 7.102552 10.932916 303 V 23.498508 60.298213 304 V 23.718872 60.330400 305 V 23.773856 60.374376 306 V 23.799087 60.372260 307 V 23.846212 60.379868 308 V 24.016809 60.503624 309 V 35.367433 89.033518 310 V 35.546408 89.033530 311 V 49.769231 123.696402 312 V 49.846267 123.667948 Total kinetic energy from orbitals= 4.907033587896D+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: C6H7O2N2(+1) meta-nitration arenium aniline Storage needed: 293400 in NPA, 390628 in NBO (********** available) GSVD: LWork= 46152 too small for GESVD, short by 54810 words or 54810 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99891 -10.31000 2 C 1 S Val( 2S) 0.99528 -0.46046 3 C 1 S Ryd( 3S) 0.00225 0.98516 4 C 1 S Ryd( 4S) 0.00022 1.71447 5 C 1 S Ryd( 5S) 0.00001 21.53020 6 C 1 px Val( 2p) 0.93597 -0.32227 7 C 1 px Ryd( 4p) 0.00595 0.60811 8 C 1 px Ryd( 3p) 0.00028 0.52049 9 C 1 px Ryd( 5p) 0.00011 2.97448 10 C 1 py Val( 2p) 1.08685 -0.33201 11 C 1 py Ryd( 4p) 0.00732 0.70833 12 C 1 py Ryd( 3p) 0.00039 0.42878 13 C 1 py Ryd( 5p) 0.00017 2.90464 14 C 1 pz Val( 2p) 1.16722 -0.35488 15 C 1 pz Ryd( 4p) 0.00085 0.47410 16 C 1 pz Ryd( 3p) 0.00031 0.32924 17 C 1 pz Ryd( 5p) 0.00006 2.76017 18 C 1 dxy Ryd( 3d) 0.00112 1.60607 19 C 1 dxy Ryd( 4d) 0.00046 3.36818 20 C 1 dxz Ryd( 3d) 0.00097 1.22338 21 C 1 dxz Ryd( 4d) 0.00014 3.03800 22 C 1 dyz Ryd( 3d) 0.00092 1.25589 23 C 1 dyz Ryd( 4d) 0.00011 3.02410 24 C 1 dx2y2 Ryd( 3d) 0.00121 1.60582 25 C 1 dx2y2 Ryd( 4d) 0.00052 3.29997 26 C 1 dz2 Ryd( 3d) 0.00212 1.53066 27 C 1 dz2 Ryd( 4d) 0.00010 3.35924 28 C 2 S Cor( 1S) 1.99911 -10.26928 29 C 2 S Val( 2S) 0.98058 -0.41278 30 C 2 S Ryd( 3S) 0.00132 0.77717 31 C 2 S Ryd( 4S) 0.00018 1.13768 32 C 2 S Ryd( 5S) 0.00001 21.45665 33 C 2 px Val( 2p) 1.14019 -0.27335 34 C 2 px Ryd( 4p) 0.00525 0.81225 35 C 2 px Ryd( 3p) 0.00038 0.35849 36 C 2 px Ryd( 5p) 0.00011 3.28811 37 C 2 py Val( 2p) 1.06359 -0.26753 38 C 2 py Ryd( 4p) 0.00483 0.69741 39 C 2 py Ryd( 3p) 0.00047 0.32679 40 C 2 py Ryd( 5p) 0.00011 3.21770 41 C 2 pz Val( 2p) 0.80104 -0.32108 42 C 2 pz Ryd( 4p) 0.00202 0.34400 43 C 2 pz Ryd( 3p) 0.00029 0.30711 44 C 2 pz Ryd( 5p) 0.00005 2.60362 45 C 2 dxy Ryd( 3d) 0.00073 1.80464 46 C 2 dxy Ryd( 4d) 0.00065 3.41894 47 C 2 dxz Ryd( 3d) 0.00077 1.17238 48 C 2 dxz Ryd( 4d) 0.00008 2.92856 49 C 2 dyz Ryd( 3d) 0.00027 1.23262 50 C 2 dyz Ryd( 4d) 0.00012 3.00584 51 C 2 dx2y2 Ryd( 3d) 0.00114 1.70521 52 C 2 dx2y2 Ryd( 4d) 0.00028 3.38213 53 C 2 dz2 Ryd( 3d) 0.00139 1.43871 54 C 2 dz2 Ryd( 4d) 0.00011 3.11592 55 C 3 S Cor( 1S) 1.99914 -10.24653 56 C 3 S Val( 2S) 0.96792 -0.38943 57 C 3 S Ryd( 3S) 0.00148 1.06169 58 C 3 S Ryd( 4S) 0.00010 1.28785 59 C 3 S Ryd( 5S) 0.00001 20.47786 60 C 3 px Val( 2p) 1.06940 -0.27291 61 C 3 px Ryd( 4p) 0.00457 0.68973 62 C 3 px Ryd( 3p) 0.00035 0.36054 63 C 3 px Ryd( 5p) 0.00016 3.09696 64 C 3 py Val( 2p) 1.19165 -0.27855 65 C 3 py Ryd( 4p) 0.00718 0.91726 66 C 3 py Ryd( 3p) 0.00021 0.25100 67 C 3 py Ryd( 5p) 0.00006 3.17100 68 C 3 pz Val( 2p) 0.97617 -0.31801 69 C 3 pz Ryd( 4p) 0.00068 0.37738 70 C 3 pz Ryd( 3p) 0.00013 0.26975 71 C 3 pz Ryd( 5p) 0.00005 2.48929 72 C 3 dxy Ryd( 3d) 0.00096 1.87852 73 C 3 dxy Ryd( 4d) 0.00047 3.33264 74 C 3 dxz Ryd( 3d) 0.00033 1.28340 75 C 3 dxz Ryd( 4d) 0.00010 2.91882 76 C 3 dyz Ryd( 3d) 0.00085 1.13685 77 C 3 dyz Ryd( 4d) 0.00006 2.83709 78 C 3 dx2y2 Ryd( 3d) 0.00068 1.92885 79 C 3 dx2y2 Ryd( 4d) 0.00067 3.37121 80 C 3 dz2 Ryd( 3d) 0.00129 1.54096 81 C 3 dz2 Ryd( 4d) 0.00007 3.06740 82 C 4 S Cor( 1S) 1.99911 -10.28059 83 C 4 S Val( 2S) 0.98052 -0.41766 84 C 4 S Ryd( 3S) 0.00098 0.88287 85 C 4 S Ryd( 4S) 0.00013 1.89827 86 C 4 S Ryd( 5S) 0.00001 20.50610 87 C 4 px Val( 2p) 1.15395 -0.28109 88 C 4 px Ryd( 4p) 0.00629 0.85640 89 C 4 px Ryd( 3p) 0.00022 0.31739 90 C 4 px Ryd( 5p) 0.00005 3.24552 91 C 4 py Val( 2p) 1.03563 -0.26245 92 C 4 py Ryd( 4p) 0.00325 0.68032 93 C 4 py Ryd( 3p) 0.00037 0.53484 94 C 4 py Ryd( 5p) 0.00014 3.20127 95 C 4 pz Val( 2p) 0.80287 -0.32743 96 C 4 pz Ryd( 4p) 0.00044 0.37339 97 C 4 pz Ryd( 3p) 0.00016 0.32328 98 C 4 pz Ryd( 5p) 0.00002 2.43029 99 C 4 dxy Ryd( 3d) 0.00080 1.78807 100 C 4 dxy Ryd( 4d) 0.00031 3.40517 101 C 4 dxz Ryd( 3d) 0.00096 1.04267 102 C 4 dxz Ryd( 4d) 0.00011 2.90563 103 C 4 dyz Ryd( 3d) 0.00041 1.13612 104 C 4 dyz Ryd( 4d) 0.00009 2.97869 105 C 4 dx2y2 Ryd( 3d) 0.00110 1.77419 106 C 4 dx2y2 Ryd( 4d) 0.00067 3.41253 107 C 4 dz2 Ryd( 3d) 0.00132 1.43257 108 C 4 dz2 Ryd( 4d) 0.00004 3.12043 109 C 5 S Cor( 1S) 1.99903 -10.29720 110 C 5 S Val( 2S) 0.84290 -0.34585 111 C 5 S Ryd( 3S) 0.00101 1.23931 112 C 5 S Ryd( 4S) 0.00012 3.15215 113 C 5 S Ryd( 5S) 0.00002 17.95783 114 C 5 px Val( 2p) 1.01289 -0.27226 115 C 5 px Ryd( 4p) 0.00584 1.02922 116 C 5 px Ryd( 3p) 0.00040 0.49907 117 C 5 px Ryd( 5p) 0.00014 2.71757 118 C 5 py Val( 2p) 1.02784 -0.27863 119 C 5 py Ryd( 4p) 0.00590 0.99248 120 C 5 py Ryd( 3p) 0.00034 0.44498 121 C 5 py Ryd( 5p) 0.00011 2.70352 122 C 5 pz Val( 2p) 0.96709 -0.32216 123 C 5 pz Ryd( 4p) 0.00055 0.45233 124 C 5 pz Ryd( 3p) 0.00040 0.35558 125 C 5 pz Ryd( 5p) 0.00009 2.37781 126 C 5 dxy Ryd( 3d) 0.00055 2.15291 127 C 5 dxy Ryd( 4d) 0.00103 3.27604 128 C 5 dxz Ryd( 3d) 0.00122 1.68375 129 C 5 dxz Ryd( 4d) 0.00015 2.60505 130 C 5 dyz Ryd( 3d) 0.00074 1.66531 131 C 5 dyz Ryd( 4d) 0.00011 2.56764 132 C 5 dx2y2 Ryd( 3d) 0.00062 2.27672 133 C 5 dx2y2 Ryd( 4d) 0.00106 3.28616 134 C 5 dz2 Ryd( 3d) 0.00081 1.94089 135 C 5 dz2 Ryd( 4d) 0.00020 2.79798 136 C 6 S Cor( 1S) 1.99903 -10.26392 137 C 6 S Val( 2S) 0.96570 -0.40606 138 C 6 S Ryd( 3S) 0.00134 0.81022 139 C 6 S Ryd( 4S) 0.00018 1.42060 140 C 6 S Ryd( 5S) 0.00002 21.34303 141 C 6 px Val( 2p) 1.02710 -0.26249 142 C 6 px Ryd( 4p) 0.00406 0.76110 143 C 6 px Ryd( 3p) 0.00038 0.41399 144 C 6 px Ryd( 5p) 0.00015 3.31440 145 C 6 py Val( 2p) 1.16740 -0.27979 146 C 6 py Ryd( 4p) 0.00461 0.87867 147 C 6 py Ryd( 3p) 0.00033 0.20853 148 C 6 py Ryd( 5p) 0.00010 3.36618 149 C 6 pz Val( 2p) 0.88783 -0.32420 150 C 6 pz Ryd( 4p) 0.00239 0.35310 151 C 6 pz Ryd( 3p) 0.00039 0.24248 152 C 6 pz Ryd( 5p) 0.00005 2.68467 153 C 6 dxy Ryd( 3d) 0.00097 1.60064 154 C 6 dxy Ryd( 4d) 0.00028 3.48320 155 C 6 dxz Ryd( 3d) 0.00053 1.15209 156 C 6 dxz Ryd( 4d) 0.00013 3.12992 157 C 6 dyz Ryd( 3d) 0.00079 0.99075 158 C 6 dyz Ryd( 4d) 0.00010 3.03674 159 C 6 dx2y2 Ryd( 3d) 0.00098 1.84305 160 C 6 dx2y2 Ryd( 4d) 0.00057 3.53017 161 C 6 dz2 Ryd( 3d) 0.00169 1.39466 162 C 6 dz2 Ryd( 4d) 0.00006 3.23858 163 H 7 S Val( 1S) 0.74063 -0.13733 164 H 7 S Ryd( 2S) 0.00122 1.08059 165 H 7 S Ryd( 3S) 0.00013 1.52705 166 H 7 px Ryd( 2p) 0.00007 2.40696 167 H 7 py Ryd( 2p) 0.00042 2.69755 168 H 7 pz Ryd( 2p) 0.00022 1.82913 169 N 8 S Cor( 1S) 1.99938 -14.34079 170 N 8 S Val( 2S) 1.28115 -0.72811 171 N 8 S Ryd( 3S) 0.00027 0.90198 172 N 8 S Ryd( 4S) 0.00006 1.00451 173 N 8 S Ryd( 5S) 0.00000 35.20845 174 N 8 px Val( 2p) 1.35493 -0.41255 175 N 8 px Ryd( 3p) 0.00245 0.57820 176 N 8 px Ryd( 4p) 0.00023 0.59702 177 N 8 px Ryd( 5p) 0.00005 4.33141 178 N 8 py Val( 2p) 1.36580 -0.41005 179 N 8 py Ryd( 4p) 0.00222 0.67571 180 N 8 py Ryd( 3p) 0.00020 0.57419 181 N 8 py Ryd( 5p) 0.00006 4.32869 182 N 8 pz Val( 2p) 1.73023 -0.43370 183 N 8 pz Ryd( 3p) 0.00473 0.29034 184 N 8 pz Ryd( 4p) 0.00011 0.51780 185 N 8 pz Ryd( 5p) 0.00000 3.66924 186 N 8 dxy Ryd( 3d) 0.00240 1.57667 187 N 8 dxy Ryd( 4d) 0.00002 4.78137 188 N 8 dxz Ryd( 3d) 0.00086 1.22644 189 N 8 dxz Ryd( 4d) 0.00003 4.55505 190 N 8 dyz Ryd( 3d) 0.00033 1.13037 191 N 8 dyz Ryd( 4d) 0.00002 4.48269 192 N 8 dx2y2 Ryd( 3d) 0.00100 1.58582 193 N 8 dx2y2 Ryd( 4d) 0.00019 4.86336 194 N 8 dz2 Ryd( 3d) 0.00203 1.37827 195 N 8 dz2 Ryd( 4d) 0.00003 4.63520 196 H 9 S Val( 1S) 0.58380 -0.07794 197 H 9 S Ryd( 3S) 0.00047 1.47059 198 H 9 S Ryd( 2S) 0.00019 1.25427 199 H 9 px Ryd( 2p) 0.00016 2.24895 200 H 9 py Ryd( 2p) 0.00030 2.68248 201 H 9 pz Ryd( 2p) 0.00062 1.75555 202 H 10 S Val( 1S) 0.58696 -0.08132 203 H 10 S Ryd( 3S) 0.00051 1.41521 204 H 10 S Ryd( 2S) 0.00019 1.29630 205 H 10 px Ryd( 2p) 0.00029 2.56215 206 H 10 py Ryd( 2p) 0.00016 2.30503 207 H 10 pz Ryd( 2p) 0.00062 1.81934 208 H 11 S Val( 1S) 0.76353 -0.15172 209 H 11 S Ryd( 2S) 0.00049 1.11831 210 H 11 S Ryd( 3S) 0.00013 1.57951 211 H 11 px Ryd( 2p) 0.00037 2.62020 212 H 11 py Ryd( 2p) 0.00009 2.41924 213 H 11 pz Ryd( 2p) 0.00018 1.78065 214 H 12 S Val( 1S) 0.74282 -0.12670 215 H 12 S Ryd( 2S) 0.00044 0.98881 216 H 12 S Ryd( 3S) 0.00016 1.70008 217 H 12 px Ryd( 2p) 0.00006 2.38704 218 H 12 py Ryd( 2p) 0.00037 2.68198 219 H 12 pz Ryd( 2p) 0.00019 1.77571 220 H 13 S Val( 1S) 0.73424 -0.12574 221 H 13 S Ryd( 2S) 0.00088 1.13424 222 H 13 S Ryd( 3S) 0.00015 1.46949 223 H 13 px Ryd( 2p) 0.00027 2.55637 224 H 13 py Ryd( 2p) 0.00021 2.50297 225 H 13 pz Ryd( 2p) 0.00015 1.81392 226 N 14 S Cor( 1S) 1.99956 -14.59495 227 N 14 S Val( 2S) 1.08743 -0.70882 228 N 14 S Ryd( 4S) 0.00639 0.96505 229 N 14 S Ryd( 3S) 0.00039 0.83405 230 N 14 S Ryd( 5S) 0.00001 34.84954 231 N 14 px Val( 2p) 1.14756 -0.46997 232 N 14 px Ryd( 4p) 0.01067 0.74794 233 N 14 px Ryd( 3p) 0.00127 0.49876 234 N 14 px Ryd( 5p) 0.00003 3.93561 235 N 14 py Val( 2p) 1.01805 -0.44176 236 N 14 py Ryd( 4p) 0.01894 0.83088 237 N 14 py Ryd( 3p) 0.00034 0.39993 238 N 14 py Ryd( 5p) 0.00004 4.35778 239 N 14 pz Val( 2p) 1.15888 -0.49591 240 N 14 pz Ryd( 4p) 0.00321 0.55512 241 N 14 pz Ryd( 3p) 0.00052 0.41058 242 N 14 pz Ryd( 5p) 0.00004 3.56863 243 N 14 dxy Ryd( 3d) 0.00429 2.26974 244 N 14 dxy Ryd( 4d) 0.00011 4.65551 245 N 14 dxz Ryd( 3d) 0.00094 1.68188 246 N 14 dxz Ryd( 4d) 0.00004 4.34099 247 N 14 dyz Ryd( 3d) 0.00433 1.83057 248 N 14 dyz Ryd( 4d) 0.00003 4.31283 249 N 14 dx2y2 Ryd( 3d) 0.00431 2.26501 250 N 14 dx2y2 Ryd( 4d) 0.00009 4.66528 251 N 14 dz2 Ryd( 3d) 0.00107 1.78098 252 N 14 dz2 Ryd( 4d) 0.00012 4.37815 253 O 15 S Cor( 1S) 1.99978 -19.11890 254 O 15 S Val( 2S) 1.74077 -1.07904 255 O 15 S Ryd( 3S) 0.00160 1.14132 256 O 15 S Ryd( 4S) 0.00020 1.77296 257 O 15 S Ryd( 5S) 0.00000 49.21647 258 O 15 px Val( 2p) 1.53813 -0.45312 259 O 15 px Ryd( 3p) 0.00173 0.62857 260 O 15 px Ryd( 4p) 0.00012 0.71926 261 O 15 px Ryd( 5p) 0.00004 5.00772 262 O 15 py Val( 2p) 1.55167 -0.45560 263 O 15 py Ryd( 3p) 0.00251 0.60885 264 O 15 py Ryd( 4p) 0.00017 0.86947 265 O 15 py Ryd( 5p) 0.00005 5.00128 266 O 15 pz Val( 2p) 1.44909 -0.45643 267 O 15 pz Ryd( 3p) 0.00172 0.49943 268 O 15 pz Ryd( 4p) 0.00016 0.75315 269 O 15 pz Ryd( 5p) 0.00000 4.72007 270 O 15 dxy Ryd( 3d) 0.00426 1.95952 271 O 15 dxy Ryd( 4d) 0.00003 6.80634 272 O 15 dxz Ryd( 3d) 0.00278 1.58686 273 O 15 dxz Ryd( 4d) 0.00003 6.61043 274 O 15 dyz Ryd( 3d) 0.00188 1.59675 275 O 15 dyz Ryd( 4d) 0.00002 6.61014 276 O 15 dx2y2 Ryd( 3d) 0.00432 1.83845 277 O 15 dx2y2 Ryd( 4d) 0.00005 6.83675 278 O 15 dz2 Ryd( 3d) 0.00154 1.63352 279 O 15 dz2 Ryd( 4d) 0.00001 6.61740 280 O 16 S Cor( 1S) 1.99978 -19.11967 281 O 16 S Val( 2S) 1.74054 -1.07928 282 O 16 S Ryd( 3S) 0.00174 1.13578 283 O 16 S Ryd( 4S) 0.00019 1.78382 284 O 16 S Ryd( 5S) 0.00000 49.17753 285 O 16 px Val( 2p) 1.81191 -0.46836 286 O 16 px Ryd( 3p) 0.00297 0.62223 287 O 16 px Ryd( 4p) 0.00014 0.88462 288 O 16 px Ryd( 5p) 0.00001 4.84617 289 O 16 py Val( 2p) 1.28913 -0.44197 290 O 16 py Ryd( 3p) 0.00130 0.59721 291 O 16 py Ryd( 4p) 0.00013 0.71952 292 O 16 py Ryd( 5p) 0.00009 5.16663 293 O 16 pz Val( 2p) 1.43852 -0.45648 294 O 16 pz Ryd( 3p) 0.00167 0.49863 295 O 16 pz Ryd( 4p) 0.00017 0.75414 296 O 16 pz Ryd( 5p) 0.00001 4.72536 297 O 16 dxy Ryd( 3d) 0.00404 1.83704 298 O 16 dxy Ryd( 4d) 0.00004 6.83222 299 O 16 dxz Ryd( 3d) 0.00038 1.45568 300 O 16 dxz Ryd( 4d) 0.00001 6.49715 301 O 16 dyz Ryd( 3d) 0.00426 1.74236 302 O 16 dyz Ryd( 4d) 0.00004 6.72306 303 O 16 dx2y2 Ryd( 3d) 0.00438 1.95510 304 O 16 dx2y2 Ryd( 4d) 0.00003 6.80712 305 O 16 dz2 Ryd( 3d) 0.00166 1.62951 306 O 16 dz2 Ryd( 4d) 0.00002 6.61534 307 H 17 S Val( 1S) 0.64528 -0.18710 308 H 17 S Ryd( 2S) 0.00105 0.74510 309 H 17 S Ryd( 3S) 0.00005 1.76369 310 H 17 px Ryd( 2p) 0.00013 2.05784 311 H 17 py Ryd( 2p) 0.00023 2.06579 312 H 17 pz Ryd( 2p) 0.00037 2.63261 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 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 N 8 Population inversion found on atom H 9 Population inversion found on atom H 10 Population inversion found on atom N 14 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.20981 1.99891 4.18532 0.02558 6.20981 C 2 -0.00509 1.99911 3.98539 0.02058 6.00509 C 3 -0.22472 1.99914 4.20515 0.02043 6.22472 C 4 0.01004 1.99911 3.97297 0.01788 5.98996 C 5 0.12880 1.99903 3.85072 0.02144 5.87120 C 6 -0.06716 1.99903 4.04803 0.02010 6.06716 H 7 0.25731 0.00000 0.74063 0.00206 0.74269 N 8 -0.74878 1.99938 5.73211 0.01729 7.74878 H 9 0.41445 0.00000 0.58380 0.00174 0.58555 H 10 0.41128 0.00000 0.58696 0.00176 0.58872 H 11 0.23521 0.00000 0.76353 0.00126 0.76479 H 12 0.25595 0.00000 0.74282 0.00122 0.74405 H 13 0.26410 0.00000 0.73424 0.00165 0.73590 N 14 0.53134 1.99956 4.41192 0.05718 6.46866 O 15 -0.30268 1.99978 6.27967 0.02323 8.30268 O 16 -0.30314 1.99978 6.28010 0.02327 8.30314 H 17 0.35289 0.00000 0.64528 0.00184 0.64711 ======================================================================= * Total * 1.00000 19.99283 51.74866 0.25851 72.00000 Natural Population -------------------------------------------------------- Core 19.99283 ( 99.9641% of 20) Valence 51.74866 ( 99.5167% of 52) Natural Minimal Basis 71.74149 ( 99.6410% of 72) Natural Rydberg Basis 0.25851 ( 0.3590% of 72) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.00)2p( 3.19)3d( 0.01)4p( 0.01) C 2 [core]2S( 0.98)2p( 3.00)4p( 0.01) C 3 [core]2S( 0.97)2p( 3.24)4p( 0.01) C 4 [core]2S( 0.98)2p( 2.99)4p( 0.01) C 5 [core]2S( 0.84)2p( 3.01)4p( 0.01) C 6 [core]2S( 0.97)2p( 3.08)4p( 0.01) H 7 1S( 0.74) N 8 [core]2S( 1.28)2p( 4.45)3p( 0.01)3d( 0.01) H 9 1S( 0.58) H 10 1S( 0.59) H 11 1S( 0.76) H 12 1S( 0.74) H 13 1S( 0.73) N 14 [core]2S( 1.09)2p( 3.32)4S( 0.01)3d( 0.01)4p( 0.03) O 15 [core]2S( 1.74)2p( 4.54)3p( 0.01)3d( 0.01) O 16 [core]2S( 1.74)2p( 4.54)3p( 0.01)3d( 0.01) H 17 1S( 0.65) 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 66.52113 5.47887 10 19 0 7 7 8 0.79 2(2) 1.90 67.32189 4.67811 10 19 0 7 8 8 0.76 3(3) 1.90 67.32189 4.67811 10 19 0 7 8 8 0.76 4(1) 1.80 68.42893 3.57107 10 19 0 7 3 6 0.57 5(2) 1.80 68.42924 3.57076 10 19 0 7 3 6 0.57 6(3) 1.80 68.42893 3.57107 10 19 0 7 3 6 0.57 7(4) 1.80 68.42924 3.57076 10 19 0 7 3 6 0.57 8(5) 1.80 68.42893 3.57107 10 19 0 7 3 6 0.57 9(6) 1.80 68.42924 3.57076 10 19 0 7 3 6 0.57 10(7) 1.80 68.42893 3.57107 10 19 0 7 3 6 0.57 11(8) 1.80 68.42924 3.57076 10 19 0 7 3 6 0.57 12(9) 1.80 68.42893 3.57107 10 19 0 7 3 6 0.57 13(1) 1.70 68.28658 3.71342 10 18 0 8 3 5 0.57 14(2) 1.70 68.28627 3.71373 10 18 0 8 3 5 0.57 15(3) 1.70 68.28658 3.71342 10 18 0 8 3 5 0.57 16(4) 1.70 68.28627 3.71373 10 18 0 8 3 5 0.57 17(5) 1.70 68.28658 3.71342 10 18 0 8 3 5 0.57 18(6) 1.70 68.28627 3.71373 10 18 0 8 3 5 0.57 19(7) 1.70 68.28658 3.71342 10 18 0 8 3 5 0.57 20(8) 1.70 68.28627 3.71373 10 18 0 8 3 5 0.57 21(9) 1.70 68.28658 3.71342 10 18 0 8 3 5 0.57 22(1) 1.60 68.94474 3.05526 10 19 0 7 2 5 0.57 23(2) 1.60 68.94443 3.05557 10 19 0 7 2 5 0.57 24(3) 1.60 68.94474 3.05526 10 19 0 7 2 5 0.57 25(4) 1.60 68.94443 3.05557 10 19 0 7 2 5 0.57 26(5) 1.60 68.94474 3.05526 10 19 0 7 2 5 0.57 27(6) 1.60 68.94443 3.05557 10 19 0 7 2 5 0.57 28(7) 1.60 68.94474 3.05526 10 19 0 7 2 5 0.57 29(8) 1.60 68.94443 3.05557 10 19 0 7 2 5 0.57 30(9) 1.60 68.94474 3.05526 10 19 0 7 2 5 0.57 31(1) 1.50 69.56577 2.43423 10 20 0 6 1 5 0.57 32(2) 1.50 69.56546 2.43454 10 20 0 6 1 5 0.57 33(3) 1.50 69.56577 2.43423 10 20 0 6 1 5 0.57 34(4) 1.50 69.56546 2.43454 10 20 0 6 1 5 0.57 35(5) 1.50 69.56577 2.43423 10 20 0 6 1 5 0.57 36(6) 1.50 69.56546 2.43454 10 20 0 6 1 5 0.57 37(7) 1.50 69.56577 2.43423 10 20 0 6 1 5 0.57 38(8) 1.50 69.56546 2.43454 10 20 0 6 1 5 0.57 39(9) 1.50 69.56577 2.43423 10 20 0 6 1 5 0.57 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 -------------------------------------------------------- Core 19.99284 ( 99.964% of 20) Valence Lewis 49.57293 ( 95.333% of 52) ================== ============================ Total Lewis 69.56577 ( 96.619% of 72) ----------------------------------------------------- Valence non-Lewis 2.27598 ( 3.161% of 72) Rydberg non-Lewis 0.15825 ( 0.220% of 72) ================== ============================ Total non-Lewis 2.43423 ( 3.381% of 72) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97397) BD ( 1) C 1 - C 2 ( 52.86%) 0.7270* C 1 s( 31.87%)p 2.14( 68.06%)d 0.00( 0.07%) 0.0001 0.5644 -0.0132 -0.0033 -0.0004 -0.1284 -0.0160 0.0022 -0.0002 0.7780 -0.0087 -0.0062 -0.0019 -0.2415 0.0049 0.0026 -0.0028 -0.0063 -0.0019 0.0065 -0.0019 -0.0083 -0.0033 -0.0192 -0.0057 -0.0112 0.0009 ( 47.14%) 0.6866* C 2 s( 31.86%)p 2.13( 68.01%)d 0.00( 0.13%) 0.0001 0.5644 -0.0042 -0.0026 0.0001 0.1820 -0.0302 -0.0003 -0.0016 -0.7890 -0.0009 -0.0128 0.0012 0.1527 -0.0085 0.0022 0.0009 -0.0009 -0.0047 0.0020 -0.0016 -0.0109 0.0002 -0.0220 -0.0065 -0.0246 0.0038 2. (1.97559) BD ( 1) C 1 - C 6 ( 52.42%) 0.7240* C 1 s( 32.40%)p 2.08( 67.53%)d 0.00( 0.07%) 0.0000 0.5690 -0.0144 -0.0025 0.0001 -0.5759 -0.0081 0.0065 0.0009 -0.5607 0.0187 0.0043 0.0014 -0.1697 0.0014 0.0023 -0.0027 0.0200 0.0072 0.0080 0.0001 0.0007 0.0036 0.0014 -0.0006 -0.0123 0.0002 ( 47.58%) 0.6898* C 6 s( 33.10%)p 2.02( 66.77%)d 0.00( 0.12%) -0.0000 0.5752 -0.0118 -0.0007 0.0000 0.6019 -0.0208 -0.0063 -0.0014 0.5451 0.0164 -0.0096 0.0004 0.0865 -0.0089 -0.0006 0.0014 0.0197 0.0089 0.0046 -0.0010 0.0024 0.0015 -0.0085 0.0022 -0.0255 0.0019 3. (1.95956) BD ( 1) C 1 - N 14 ( 39.16%) 0.6258* C 1 s( 18.10%)p 4.52( 81.76%)d 0.01( 0.14%) -0.0002 0.4254 -0.0013 0.0062 0.0011 0.7917 0.0042 0.0047 -0.0035 -0.2811 -0.0033 -0.0019 0.0007 -0.3342 -0.0005 -0.0021 -0.0010 -0.0173 -0.0032 -0.0190 -0.0000 0.0063 0.0004 0.0230 0.0040 -0.0133 0.0030 ( 60.84%) 0.7800* N 14 s( 30.25%)p 2.30( 69.70%)d 0.00( 0.05%) 0.0003 0.5478 0.0494 0.0011 0.0004 -0.7529 -0.0240 0.0209 0.0003 0.2557 0.0088 -0.0073 0.0001 0.2521 0.0042 -0.0051 0.0003 -0.0133 -0.0002 -0.0051 -0.0019 0.0010 0.0007 0.0165 0.0003 0.0035 -0.0021 4. (1.84750) BD ( 1) C 1 - H 17 ( 65.62%) 0.8101* C 1 s( 17.71%)p 4.64( 82.17%)d 0.01( 0.12%) -0.0001 0.4201 0.0239 0.0039 -0.0005 0.1517 0.0046 -0.0003 0.0002 -0.0013 -0.0001 0.0007 -0.0003 0.8936 0.0043 0.0045 0.0031 0.0002 -0.0001 0.0080 0.0008 0.0033 -0.0010 0.0003 0.0003 0.0341 0.0009 ( 34.38%) 0.5863* H 17 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0001 0.0002 -0.0018 -0.0004 -0.0206 5. (1.97989) BD ( 1) C 2 - C 3 ( 49.78%) 0.7056* C 2 s( 37.02%)p 1.70( 62.86%)d 0.00( 0.11%) -0.0000 0.6082 -0.0174 0.0010 0.0010 -0.7448 0.0041 -0.0109 -0.0015 0.2407 -0.0443 -0.0033 -0.0002 -0.1171 0.0080 -0.0007 -0.0007 -0.0058 -0.0063 0.0069 0.0025 -0.0050 0.0013 0.0214 0.0075 -0.0213 0.0017 ( 50.22%) 0.7086* C 3 s( 35.81%)p 1.79( 64.07%)d 0.00( 0.11%) 0.0001 0.5983 -0.0137 0.0012 -0.0001 0.7565 -0.0267 0.0088 -0.0009 -0.1946 -0.0339 -0.0066 -0.0004 0.1691 0.0005 0.0021 0.0002 -0.0148 -0.0053 0.0107 0.0015 -0.0068 0.0012 0.0118 0.0096 -0.0222 0.0020 6. (1.63079) BD ( 2) C 2 - C 3 ( 44.41%) 0.6664* C 2 s( 0.08%)p99.99( 99.83%)d 1.09( 0.09%) 0.0000 -0.0283 0.0026 0.0026 0.0000 -0.1328 -0.0000 0.0012 0.0004 0.1386 0.0041 -0.0006 -0.0001 0.9804 0.0112 -0.0125 0.0040 -0.0008 -0.0015 -0.0269 -0.0041 -0.0079 0.0058 0.0042 0.0002 0.0017 -0.0054 ( 55.59%) 0.7456* C 3 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0001 -0.0077 0.0012 -0.0001 0.0004 -0.1779 -0.0011 0.0001 -0.0004 0.1322 -0.0022 -0.0019 0.0000 0.9747 0.0088 -0.0110 0.0047 0.0048 0.0013 0.0093 0.0032 -0.0210 0.0003 0.0005 0.0003 0.0082 0.0004 7. (1.97612) BD ( 1) C 2 - H 13 ( 63.20%) 0.7950* C 2 s( 30.88%)p 2.24( 69.07%)d 0.00( 0.05%) -0.0003 0.5554 0.0164 0.0016 -0.0009 0.6260 0.0110 -0.0025 -0.0026 0.5460 0.0049 -0.0055 -0.0003 0.0237 0.0040 -0.0009 0.0001 0.0155 0.0098 0.0037 -0.0021 0.0013 0.0011 0.0027 0.0014 -0.0097 -0.0030 ( 36.80%) 0.6066* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0017 0.0005 -0.0167 -0.0142 -0.0004 8. (1.98166) BD ( 1) C 3 - C 4 ( 49.89%) 0.7064* C 3 s( 34.30%)p 1.91( 65.58%)d 0.00( 0.12%) 0.0000 0.5855 -0.0145 -0.0012 -0.0001 -0.5965 0.0386 -0.0060 0.0019 -0.5449 -0.0200 -0.0095 0.0004 -0.0304 0.0093 -0.0001 0.0000 0.0200 0.0103 0.0044 -0.0016 -0.0021 0.0025 -0.0063 0.0016 -0.0252 0.0028 ( 50.11%) 0.7079* C 4 s( 36.71%)p 1.72( 63.19%)d 0.00( 0.10%) -0.0001 0.6056 -0.0172 -0.0002 -0.0000 0.5754 0.0156 0.0085 0.0007 0.5442 -0.0356 0.0041 -0.0015 0.0551 0.0070 0.0012 0.0003 0.0173 0.0104 0.0068 -0.0018 -0.0005 0.0023 0.0073 -0.0001 -0.0221 0.0014 9. (1.97568) BD ( 1) C 3 - H 12 ( 62.84%) 0.7927* C 3 s( 29.78%)p 2.36( 70.17%)d 0.00( 0.04%) -0.0004 0.5453 0.0228 -0.0001 0.0001 -0.1926 -0.0063 0.0020 0.0007 0.8029 0.0191 -0.0055 -0.0009 -0.1397 -0.0037 0.0012 0.0002 -0.0078 -0.0040 0.0011 -0.0002 -0.0057 -0.0021 -0.0131 -0.0084 -0.0079 -0.0030 ( 37.16%) 0.6096* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0011 0.0047 -0.0199 0.0037 10. (1.97589) BD ( 1) C 4 - C 5 ( 48.62%) 0.6973* C 4 s( 34.79%)p 1.87( 65.09%)d 0.00( 0.13%) 0.0001 0.5898 -0.0024 -0.0016 0.0014 0.1113 0.0291 0.0048 0.0022 -0.7878 0.0118 -0.0106 0.0024 0.1290 0.0042 0.0021 0.0003 -0.0093 -0.0025 0.0059 -0.0023 -0.0091 -0.0010 -0.0196 -0.0093 -0.0242 0.0024 ( 51.38%) 0.7168* C 5 s( 33.33%)p 2.00( 66.61%)d 0.00( 0.06%) 0.0000 0.5773 0.0080 -0.0020 0.0001 -0.1581 0.0245 -0.0003 0.0003 0.7943 0.0160 -0.0072 -0.0029 -0.0961 0.0026 0.0012 0.0003 -0.0063 -0.0028 0.0029 -0.0019 -0.0052 -0.0012 -0.0146 -0.0090 -0.0148 0.0031 11. (1.97915) BD ( 1) C 4 - H 11 ( 61.72%) 0.7856* C 4 s( 28.34%)p 2.53( 71.60%)d 0.00( 0.05%) 0.0003 -0.5321 -0.0162 -0.0014 0.0012 0.7837 0.0175 -0.0061 0.0000 -0.2559 0.0063 0.0029 0.0003 0.1896 0.0026 -0.0017 0.0003 0.0093 0.0061 -0.0082 -0.0031 0.0027 0.0006 -0.0126 -0.0091 0.0094 0.0018 ( 38.28%) 0.6187* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 -0.0005 -0.0194 0.0066 -0.0047 12. (1.97432) BD ( 1) C 5 - C 6 ( 51.46%) 0.7174* C 5 s( 35.70%)p 1.80( 64.25%)d 0.00( 0.05%) 0.0001 0.5974 0.0062 -0.0005 0.0001 0.7368 0.0171 -0.0088 -0.0019 -0.2690 0.0234 0.0016 0.0004 0.1621 0.0015 -0.0013 0.0001 -0.0092 -0.0060 0.0069 0.0010 -0.0025 -0.0001 0.0103 0.0091 -0.0123 0.0008 ( 48.54%) 0.6967* C 6 s( 36.44%)p 1.74( 63.42%)d 0.00( 0.15%) 0.0000 0.6035 -0.0095 -0.0006 0.0018 -0.7572 0.0189 0.0082 -0.0005 0.2163 0.0289 -0.0073 0.0017 -0.1128 0.0026 0.0012 -0.0006 -0.0169 -0.0054 0.0099 0.0016 -0.0012 -0.0013 0.0174 0.0087 -0.0256 0.0015 13. (1.58680) BD ( 2) C 5 - C 6 ( 52.77%) 0.7264* C 5 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0002 -0.0095 -0.0010 0.0006 0.0004 -0.1748 -0.0022 -0.0015 -0.0001 0.0906 0.0031 -0.0002 0.0013 0.9798 0.0155 0.0147 0.0086 -0.0001 -0.0006 0.0200 -0.0017 0.0117 -0.0060 -0.0044 -0.0000 0.0046 -0.0007 ( 47.23%) 0.6872* C 6 s( 0.09%)p99.99( 99.81%)d 1.09( 0.10%) -0.0001 -0.0302 0.0011 0.0032 0.0000 -0.1570 -0.0014 -0.0009 0.0003 0.0494 -0.0037 0.0004 -0.0001 0.9852 0.0106 0.0143 0.0057 -0.0048 -0.0005 -0.0184 -0.0054 0.0244 -0.0028 -0.0000 0.0007 -0.0013 -0.0031 14. (1.99081) BD ( 1) C 5 - N 8 ( 41.54%) 0.6445* C 5 s( 30.64%)p 2.26( 69.28%)d 0.00( 0.08%) -0.0001 0.5532 -0.0199 0.0026 -0.0005 -0.6328 0.0271 0.0064 0.0024 -0.5362 0.0248 0.0041 0.0016 -0.0580 -0.0003 0.0005 0.0002 0.0126 0.0171 0.0041 -0.0014 -0.0005 0.0025 0.0028 0.0028 -0.0166 -0.0019 ( 58.46%) 0.7646* N 8 s( 39.68%)p 1.52( 60.14%)d 0.00( 0.19%) 0.0000 0.6298 -0.0079 -0.0031 0.0002 0.5947 -0.0141 -0.0090 0.0023 0.4958 -0.0115 -0.0081 0.0022 0.0371 -0.0007 -0.0002 0.0005 0.0327 0.0021 0.0032 -0.0004 -0.0013 0.0009 0.0061 0.0004 -0.0274 0.0010 15. (1.97480) BD ( 1) C 6 - H 7 ( 62.83%) 0.7927* C 6 s( 30.18%)p 2.31( 69.77%)d 0.00( 0.05%) 0.0003 -0.5491 -0.0158 -0.0016 0.0015 -0.1937 0.0061 0.0002 0.0020 0.8077 0.0037 0.0049 -0.0033 -0.0882 -0.0030 -0.0019 0.0001 0.0054 0.0052 -0.0044 0.0023 0.0054 0.0007 0.0094 0.0109 0.0141 0.0016 ( 37.17%) 0.6097* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0025 -0.0004 0.0057 -0.0211 0.0017 16. (1.98847) BD ( 1) N 8 - H 9 ( 70.84%) 0.8417* N 8 s( 29.67%)p 2.37( 70.21%)d 0.00( 0.12%) 0.0002 -0.5447 -0.0039 -0.0018 0.0001 -0.1123 -0.0193 0.0060 -0.0003 0.8288 -0.0189 0.0004 -0.0020 -0.0429 -0.0016 0.0014 -0.0001 0.0169 -0.0008 -0.0023 0.0011 0.0003 0.0008 0.0203 0.0046 0.0221 -0.0019 ( 29.16%) 0.5400* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0020 0.0001 0.0037 -0.0203 0.0008 17. (1.98868) BD ( 1) N 8 - H 10 ( 70.68%) 0.8407* N 8 s( 29.70%)p 2.36( 70.18%)d 0.00( 0.12%) 0.0002 -0.5450 -0.0040 -0.0011 0.0001 0.7646 -0.0225 0.0014 -0.0017 -0.2437 -0.0165 0.0064 0.0000 0.2386 -0.0025 0.0002 -0.0005 0.0193 0.0013 -0.0189 0.0003 0.0105 -0.0012 -0.0109 -0.0048 0.0154 -0.0015 ( 29.32%) 0.5414* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0021 0.0000 -0.0184 0.0064 -0.0060 18. (1.99416) BD ( 1) N 14 - O 15 ( 48.79%) 0.6985* N 14 s( 34.83%)p 1.87( 65.07%)d 0.00( 0.10%) 0.0000 0.5895 -0.0283 -0.0004 -0.0004 0.5763 -0.0535 0.0008 -0.0020 0.5492 -0.0264 -0.0069 -0.0010 -0.1145 0.0117 -0.0023 0.0000 0.0255 0.0081 -0.0052 -0.0005 -0.0068 -0.0013 0.0011 -0.0001 -0.0127 -0.0043 ( 51.21%) 0.7156* O 15 s( 25.30%)p 2.93( 74.24%)d 0.02( 0.45%) 0.0000 0.5023 -0.0251 0.0058 -0.0001 -0.6124 0.0174 0.0067 -0.0002 -0.6052 0.0250 0.0056 -0.0008 0.0122 -0.0007 -0.0024 -0.0001 0.0582 0.0042 -0.0043 -0.0005 -0.0053 -0.0004 -0.0001 -0.0004 -0.0329 -0.0021 19. (1.99463) BD ( 1) N 14 - O 16 ( 48.81%) 0.6986* N 14 s( 34.62%)p 1.89( 65.28%)d 0.00( 0.10%) -0.0000 -0.5877 0.0292 0.0010 0.0005 -0.0986 0.0249 -0.0046 0.0008 0.7759 -0.0535 -0.0047 -0.0021 0.1932 -0.0142 0.0023 -0.0001 0.0075 0.0013 0.0014 -0.0004 -0.0104 -0.0023 0.0247 0.0076 0.0111 0.0042 ( 51.19%) 0.7155* O 16 s( 25.37%)p 2.92( 74.17%)d 0.02( 0.45%) -0.0000 -0.5030 0.0255 -0.0054 0.0001 0.0981 0.0019 -0.0016 -0.0004 -0.8519 0.0303 0.0084 -0.0007 -0.0734 0.0028 0.0026 0.0000 0.0126 0.0005 0.0010 0.0001 -0.0143 -0.0011 0.0562 0.0040 0.0315 0.0020 20. (1.99279) BD ( 2) N 14 - O 16 ( 40.76%) 0.6385* N 14 s( 0.21%)p99.99( 99.58%)d 0.99( 0.21%) -0.0000 0.0461 -0.0038 -0.0000 -0.0001 0.2929 0.0060 0.0035 0.0010 -0.1615 -0.0013 -0.0041 0.0002 0.9394 0.0332 0.0172 0.0040 -0.0125 0.0007 -0.0019 0.0017 -0.0417 0.0004 -0.0085 0.0011 -0.0115 -0.0007 ( 59.24%) 0.7697* O 16 s( 0.11%)p99.99( 99.55%)d 3.10( 0.34%) -0.0000 0.0331 -0.0015 -0.0001 -0.0001 0.2586 -0.0032 0.0026 -0.0002 -0.0727 -0.0006 -0.0024 0.0002 0.9608 -0.0102 0.0105 -0.0014 0.0154 0.0003 -0.0081 0.0008 0.0534 0.0012 0.0007 0.0002 0.0158 -0.0004 21. (1.99891) 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 -0.0001 -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 22. (1.99911) CR ( 1) C 2 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 0.0003 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 23. (1.99914) CR ( 1) C 3 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 -0.0002 -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 24. (1.99911) CR ( 1) C 4 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 0.0002 -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. (1.99903) CR ( 1) C 5 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 -0.0001 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 26. (1.99903) CR ( 1) C 6 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 -0.0002 -0.0000 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 27. (1.99938) CR ( 1) N 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0002 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 28. (1.99956) CR ( 1) N 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0002 0.0000 -0.0000 0.0000 -0.0001 -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. (1.99978) CR ( 1) O 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0003 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 30. (1.99978) CR ( 1) O 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 31. (0.78195) LP*( 1) C 4 s( 0.01%)p 1.00( 99.88%)d 0.00( 0.11%) -0.0000 0.0091 -0.0006 -0.0005 0.0001 0.2006 0.0006 -0.0024 0.0012 -0.1239 -0.0007 0.0015 -0.0002 -0.9711 -0.0043 0.0096 -0.0043 -0.0052 0.0012 -0.0290 0.0036 0.0076 -0.0026 0.0040 -0.0002 -0.0118 0.0017 32. (1.75386) LP ( 1) N 8 s( 0.73%)p99.99( 99.24%)d 0.04( 0.03%) 0.0002 0.0857 -0.0005 -0.0001 0.0001 -0.2162 -0.0057 -0.0018 0.0001 0.0776 0.0046 0.0001 0.0002 0.9687 0.0327 0.0070 0.0010 -0.0008 -0.0001 0.0119 -0.0007 0.0089 -0.0007 -0.0032 0.0002 -0.0063 0.0017 33. (1.97740) LP ( 1) O 15 s( 74.27%)p 0.35( 25.69%)d 0.00( 0.04%) -0.0004 0.8618 0.0082 -0.0014 0.0000 0.3041 -0.0053 0.0009 0.0014 0.4042 -0.0029 -0.0021 0.0010 -0.0313 0.0013 -0.0003 -0.0002 -0.0160 -0.0005 0.0023 0.0003 0.0017 -0.0001 0.0023 0.0002 0.0106 0.0005 34. (1.85117) LP ( 2) O 15 s( 0.31%)p99.99( 99.46%)d 0.75( 0.23%) 0.0001 0.0553 0.0041 0.0017 0.0001 0.6920 0.0064 -0.0016 0.0001 -0.6600 -0.0123 0.0012 0.0014 -0.2827 -0.0054 -0.0011 -0.0002 0.0047 -0.0012 0.0141 -0.0008 0.0048 -0.0001 -0.0454 0.0023 -0.0015 0.0009 35. (1.41942) LP ( 3) O 15 s( 0.14%)p99.99( 99.53%)d 2.26( 0.33%) -0.0000 0.0380 -0.0007 0.0000 -0.0001 0.2222 0.0013 0.0021 -0.0001 -0.1738 0.0019 0.0011 0.0003 0.9569 0.0038 0.0084 -0.0011 0.0005 -0.0001 -0.0407 0.0015 -0.0353 0.0001 -0.0159 0.0003 0.0099 -0.0009 36. (1.97746) LP ( 1) O 16 s( 74.22%)p 0.35( 25.74%)d 0.00( 0.04%) -0.0004 0.8615 0.0085 -0.0012 0.0000 -0.0160 -0.0025 0.0019 0.0005 -0.5031 0.0052 0.0012 -0.0016 -0.0633 0.0016 -0.0004 -0.0003 0.0012 -0.0001 0.0007 0.0002 -0.0049 -0.0002 0.0159 0.0005 0.0102 0.0005 37. (1.85237) LP ( 2) O 16 s( 0.33%)p99.99( 99.44%)d 0.70( 0.23%) 0.0001 0.0570 0.0039 0.0012 0.0001 0.9595 0.0126 -0.0019 -0.0008 0.0986 0.0058 -0.0005 -0.0014 -0.2527 -0.0044 -0.0003 -0.0002 0.0428 -0.0019 0.0105 -0.0006 -0.0102 0.0003 -0.0152 0.0018 -0.0024 0.0009 38. (0.00768) RY*( 1) C 1 s( 0.01%)p 1.00( 97.02%)d 0.03( 2.97%) -0.0000 -0.0002 0.0044 0.0070 -0.0001 -0.0073 -0.4247 -0.0191 0.0020 -0.0202 -0.8863 -0.0432 0.0346 0.0035 0.0200 0.0069 0.0014 -0.0691 0.1023 -0.0474 -0.0031 -0.0675 -0.0209 -0.0524 0.0648 0.0092 -0.0128 39. (0.00574) RY*( 2) C 1 s( 0.45%)p99.99( 94.01%)d12.38( 5.55%) -0.0000 -0.0111 -0.0451 0.0465 0.0124 0.0165 -0.8669 0.0695 -0.0387 -0.0008 0.4117 -0.0075 -0.0071 0.0078 -0.1081 0.0221 -0.0087 0.0174 0.1079 0.0184 -0.0755 -0.0308 0.0161 0.0214 -0.1693 0.0203 -0.0822 40. (0.00184) RY*( 3) C 1 s( 57.46%)p 0.36( 20.61%)d 0.38( 21.93%) 0.0000 0.0072 0.7422 -0.1541 0.0015 -0.0017 0.0236 -0.0134 0.1339 0.0000 -0.0335 0.0962 -0.0095 -0.0283 -0.4010 -0.1164 -0.0417 0.0322 0.2034 0.1758 0.1157 0.1819 -0.0163 -0.1336 -0.2181 0.1597 0.0914 41. (0.00129) RY*( 4) C 1 s( 17.12%)p 1.51( 25.86%)d 3.33( 57.01%) 0.0000 0.0035 0.4065 -0.0758 0.0133 -0.0057 -0.0465 -0.2297 -0.0342 -0.0015 0.0790 -0.1460 -0.1169 -0.0126 0.3900 -0.0946 0.0097 0.2110 -0.0681 -0.4534 0.0274 -0.5284 -0.0892 0.0340 -0.0230 0.1580 0.0292 42. (0.00086) RY*( 5) C 1 s( 1.94%)p21.67( 42.00%)d28.92( 56.06%) 0.0000 0.0019 0.0739 0.1155 0.0241 -0.0026 -0.1196 -0.2093 -0.0739 -0.0017 0.0633 0.1806 0.0738 -0.0115 0.4165 -0.3749 0.0165 -0.0771 -0.0703 -0.1130 -0.0482 0.5498 0.1118 -0.3417 0.2400 0.2127 -0.0142 43. (0.00061) RY*( 6) C 1 s( 2.77%)p 5.31( 14.74%)d29.73( 82.48%) -0.0000 0.0009 0.1505 0.0714 0.0025 -0.0157 -0.0566 -0.0858 0.0950 0.0077 0.0419 0.1411 -0.0892 0.0243 -0.1935 0.2333 -0.0736 -0.1311 -0.0385 -0.5916 0.1979 0.2369 -0.0172 0.0123 0.1646 -0.5774 0.0046 44. (0.00046) RY*( 7) C 1 s( 2.04%)p23.47( 47.82%)d24.61( 50.14%) 0.0000 -0.0005 0.0255 0.1404 -0.0001 0.0136 -0.0131 0.1717 -0.0152 0.0152 -0.0303 0.6617 -0.0386 -0.0015 -0.0049 -0.0476 0.0727 0.5525 0.1942 0.0691 -0.0666 -0.1491 0.0686 0.1275 0.3186 -0.0659 0.0147 45. (0.00041) RY*( 8) C 1 s( 0.45%)p62.11( 27.93%)d99.99( 71.62%) 0.0000 0.0001 0.0589 -0.0155 -0.0281 0.0080 -0.0971 -0.0598 0.1879 0.0054 -0.0616 -0.2380 0.4032 -0.0016 -0.0508 0.0727 0.0017 0.5802 -0.5437 0.0547 0.0281 0.2402 -0.0619 0.1127 -0.0260 -0.0631 -0.0340 46. (0.00039) RY*( 9) C 1 s( 4.26%)p 3.46( 14.72%)d19.03( 81.02%) 0.0000 -0.0007 0.0969 0.1817 -0.0130 0.0172 -0.0403 -0.0239 -0.0314 -0.0174 0.0629 -0.1522 -0.1981 -0.0032 -0.1417 0.1949 0.1377 0.0414 -0.2235 0.2723 0.0419 -0.2627 -0.0092 -0.6814 0.3590 -0.1236 -0.0717 47. (0.00022) RY*(10) C 1 s( 18.95%)p 0.92( 17.50%)d 3.35( 63.56%) -0.0000 -0.0024 0.0697 0.4198 -0.0917 0.0046 0.0415 -0.2291 0.1391 -0.0030 -0.0408 -0.0482 -0.0218 0.0124 0.1947 -0.1434 0.1957 0.0559 0.1268 0.1720 -0.3147 -0.0240 0.0957 -0.0525 -0.4268 -0.4752 0.2595 48. (0.00014) RY*(11) C 1 s( 21.52%)p 2.36( 50.82%)d 1.29( 27.67%) 0.0000 0.0058 -0.2697 0.3755 0.0371 -0.0041 0.0928 -0.0786 -0.0923 0.0012 -0.0342 -0.0904 -0.0236 0.0022 -0.5482 -0.4171 0.0204 0.1586 0.0069 -0.3749 -0.0465 -0.0588 -0.1438 -0.1338 -0.0989 0.2367 0.0305 49. (0.00011) RY*(12) C 1 s( 0.59%)p69.57( 41.10%)d98.71( 58.31%) 0.0000 0.0021 0.0469 0.0590 -0.0149 -0.0025 0.0347 -0.2763 0.1103 -0.0019 0.0808 0.1156 0.4907 -0.0064 -0.0377 0.2421 0.0210 -0.1683 0.2202 -0.0003 -0.3641 -0.0695 -0.5677 -0.0342 0.1885 0.0812 -0.0580 50. (0.00007) RY*(13) C 1 s( 0.96%)p65.83( 63.10%)d37.49( 35.94%) 51. (0.00008) RY*(14) C 1 s( 16.07%)p 2.32( 37.32%)d 2.90( 46.61%) 52. (0.00003) RY*(15) C 1 s( 12.60%)p 4.28( 53.88%)d 2.66( 33.52%) 53. (0.00002) RY*(16) C 1 s( 7.73%)p 4.78( 36.98%)d 7.15( 55.29%) 54. (0.00002) RY*(17) C 1 s( 0.21%)p99.99( 33.74%)d99.99( 66.05%) 55. (0.00000) RY*(18) C 1 s( 26.64%)p 1.86( 49.66%)d 0.89( 23.70%) 56. (0.00000) RY*(19) C 1 s( 7.10%)p11.46( 81.30%)d 1.64( 11.61%) 57. (0.00000) RY*(20) C 1 s( 4.70%)p 7.35( 34.52%)d12.94( 60.78%) 58. (0.00000) RY*(21) C 1 s( 94.94%)p 0.03( 2.54%)d 0.03( 2.52%) 59. (0.00000) RY*(22) C 1 s( 1.42%)p 9.36( 13.33%)d59.88( 85.25%) 60. (0.00519) RY*( 1) C 2 s( 0.69%)p99.99( 90.52%)d12.73( 8.79%) 0.0000 -0.0156 0.0774 0.0151 0.0210 0.0119 -0.8465 0.0343 -0.0205 0.0249 -0.4186 -0.0760 -0.0218 -0.0001 -0.0643 0.0259 -0.0004 0.0671 -0.2593 -0.0064 0.0410 0.0109 -0.0560 0.0126 -0.0671 0.0780 -0.0201 61. (0.00338) RY*( 2) C 2 s( 0.63%)p99.99( 95.26%)d 6.56( 4.11%) -0.0000 -0.0122 0.0625 0.0454 0.0122 0.0265 0.4659 -0.0411 -0.0626 -0.0172 -0.7744 -0.1014 0.0429 0.0104 -0.3408 0.0087 -0.0284 -0.0326 -0.0685 -0.0819 0.0660 -0.0019 -0.0759 0.0730 -0.0499 0.0997 -0.0277 62. (0.00191) RY*( 3) C 2 s( 11.28%)p 6.83( 77.08%)d 1.03( 11.63%) 0.0000 0.0091 0.3325 -0.0446 0.0146 -0.0204 -0.1188 0.1093 0.1066 0.0150 0.2824 0.0417 -0.0759 -0.0003 -0.7976 0.0941 -0.0223 -0.2191 0.1527 -0.1398 0.0487 -0.1028 -0.0062 0.0127 0.0200 -0.0878 0.0647 63. (0.00074) RY*( 4) C 2 s( 20.69%)p 2.73( 56.55%)d 1.10( 22.76%) 0.0000 -0.0064 0.4483 -0.0763 -0.0080 -0.0115 0.0925 0.4533 0.1266 -0.0033 -0.0064 -0.4794 -0.0639 -0.0044 0.2603 0.1816 0.0236 0.0125 -0.0026 -0.0224 -0.1117 0.0779 0.0341 0.1421 -0.3646 -0.2293 0.0384 64. (0.00060) RY*( 5) C 2 s( 34.88%)p 0.26( 9.16%)d 1.60( 55.97%) -0.0000 0.0145 0.5876 0.0448 0.0351 -0.0151 0.0160 -0.0368 -0.0010 -0.0094 -0.0486 0.2102 0.0523 0.0119 0.1713 0.0963 0.0402 -0.1463 0.1802 0.4636 0.0256 0.0706 -0.2072 -0.1972 0.1683 0.4091 -0.0880 65. (0.00044) RY*( 6) C 2 s( 2.85%)p 8.24( 23.46%)d25.88( 73.69%) -0.0000 -0.0007 0.1527 0.0713 0.0085 0.0124 -0.0799 -0.2553 0.0234 -0.0039 -0.1248 0.1169 0.0853 -0.0141 0.2802 0.2054 -0.0704 -0.5577 0.1558 -0.5056 0.0013 0.0600 0.3093 0.0259 0.0800 -0.0980 -0.1733 66. (0.00029) RY*( 7) C 2 s( 15.30%)p 1.04( 15.85%)d 4.50( 68.85%) -0.0000 0.0082 0.3190 -0.2222 0.0426 -0.0157 0.0975 -0.1906 -0.1066 -0.0098 0.0985 0.0867 -0.1750 -0.0064 -0.0041 0.2242 0.0528 0.5519 -0.2740 -0.3784 0.1057 0.2882 0.0962 -0.1018 0.2122 0.0658 -0.0493 67. (0.00029) RY*( 8) C 2 s( 26.53%)p 1.22( 32.44%)d 1.55( 41.03%) -0.0000 0.0141 -0.0472 0.5108 -0.0441 0.0014 0.0528 -0.2592 0.3175 -0.0095 0.2108 -0.1692 -0.2213 -0.0003 -0.0530 0.0807 0.1488 -0.0803 -0.2744 -0.0073 0.0823 0.1742 -0.1331 0.3261 -0.1795 0.3033 -0.2076 68. (0.00016) RY*( 9) C 2 s( 29.74%)p 1.52( 45.13%)d 0.85( 25.13%) 0.0000 0.0002 -0.0586 0.5399 0.0494 -0.0123 0.0271 0.1757 -0.1232 0.0134 0.0778 0.0198 0.4730 0.0021 -0.0859 0.3661 -0.1803 0.1322 -0.1443 -0.0316 -0.0348 0.0454 -0.0197 -0.4276 -0.0787 -0.1176 -0.0743 69. (0.00010) RY*(10) C 2 s( 8.86%)p 3.47( 30.72%)d 6.82( 60.42%) 70. (0.00007) RY*(11) C 2 s( 10.14%)p 5.27( 53.47%)d 3.59( 36.39%) 71. (0.00005) RY*(12) C 2 s( 12.61%)p 2.08( 26.23%)d 4.85( 61.17%) 72. (0.00005) RY*(13) C 2 s( 0.63%)p71.03( 45.02%)d85.74( 54.35%) 73. (0.00001) RY*(14) C 2 s( 21.35%)p 1.49( 31.73%)d 2.20( 46.92%) 74. (0.00001) RY*(15) C 2 s( 3.61%)p 1.85( 6.68%)d24.88( 89.72%) 75. (0.00001) RY*(16) C 2 s( 2.74%)p12.43( 34.01%)d23.11( 63.26%) 76. (0.00001) RY*(17) C 2 s( 3.31%)p18.31( 60.59%)d10.91( 36.10%) 77. (0.00001) RY*(18) C 2 s( 0.73%)p 8.63( 6.31%)d99.99( 92.96%) 78. (0.00001) RY*(19) C 2 s( 2.81%)p21.91( 61.63%)d12.64( 35.56%) 79. (0.00000) RY*(20) C 2 s( 1.51%)p57.56( 86.83%)d 7.73( 11.67%) 80. (0.00000) RY*(21) C 2 s( 88.35%)p 0.11( 9.85%)d 0.02( 1.79%) 81. (0.00000) RY*(22) C 2 s( 0.92%)p 1.86( 1.71%)d99.99( 97.37%) 82. (0.00662) RY*( 1) C 3 s( 0.07%)p99.99( 90.89%)d99.99( 9.04%) -0.0000 0.0208 0.0103 0.0092 -0.0062 0.0049 -0.2269 0.0204 0.0051 -0.0375 0.9051 0.0425 0.0412 0.0099 -0.1810 -0.0041 -0.0035 0.0421 -0.1306 0.0081 -0.0345 -0.0022 -0.0465 0.0800 -0.2426 -0.0494 0.0218 83. (0.00242) RY*( 2) C 3 s( 0.31%)p99.99( 99.25%)d 1.42( 0.44%) 0.0000 -0.0012 0.0549 0.0095 0.0002 -0.0423 -0.9354 -0.0232 0.1859 -0.0130 -0.2577 -0.0044 0.0525 -0.0074 -0.1019 0.0044 0.0291 0.0483 0.0043 0.0159 -0.0159 -0.0020 0.0081 0.0091 0.0049 0.0293 -0.0229 84. (0.00065) RY*( 3) C 3 s( 6.67%)p 6.00( 40.03%)d 7.99( 53.29%) -0.0000 0.0067 0.2529 0.0522 -0.0018 0.0044 -0.0071 -0.5703 -0.2234 -0.0060 -0.0180 -0.0956 0.0218 0.0022 -0.0381 -0.1037 -0.0547 -0.2261 0.4954 0.1435 -0.0348 0.1648 -0.0192 0.2567 -0.3202 0.1200 -0.0651 85. (0.00055) RY*( 4) C 3 s( 63.49%)p 0.15( 9.76%)d 0.42( 26.74%) -0.0000 0.0014 0.7958 -0.0409 -0.0058 0.0053 0.0755 0.1715 -0.0151 -0.0136 -0.0883 0.0189 0.2025 0.0020 0.1010 0.0494 -0.0166 0.2826 -0.2580 -0.0780 0.0035 0.0195 -0.0476 0.3192 -0.0768 -0.0671 -0.0004 86. (0.00040) RY*( 5) C 3 s( 0.62%)p 8.15( 5.06%)d99.99( 94.32%) -0.0000 0.0022 0.0341 0.0699 0.0123 0.0008 0.0348 0.0640 0.0706 0.0021 -0.0207 0.0563 0.0032 0.0086 -0.1442 -0.1257 -0.0066 0.1007 -0.1124 0.4758 0.3447 0.6903 -0.2035 -0.1859 0.0459 0.0208 0.1421 87. (0.00030) RY*( 6) C 3 s( 0.88%)p98.88( 87.12%)d13.62( 12.00%) -0.0000 0.0061 0.0690 0.0600 -0.0204 0.0006 0.1435 0.0108 -0.0196 -0.0037 -0.1298 0.0656 0.0184 0.0024 -0.8882 -0.0215 -0.1979 0.0922 -0.0406 0.0281 -0.0585 -0.2150 0.0140 -0.0167 0.0579 0.2108 -0.1054 88. (0.00023) RY*( 7) C 3 s( 22.49%)p 0.39( 8.85%)d 3.05( 68.67%) -0.0000 -0.0127 0.3972 0.2558 -0.0384 0.0010 -0.0405 0.0344 -0.0490 -0.0158 0.1587 -0.1961 0.1344 0.0007 -0.0259 0.0217 -0.0111 -0.2937 0.2132 0.1720 -0.0674 -0.1656 0.1183 -0.4511 0.4186 -0.2821 0.1456 89. (0.00013) RY*( 8) C 3 s( 32.77%)p 0.55( 18.08%)d 1.50( 49.15%) -0.0000 0.0202 -0.0122 0.5719 -0.0089 0.0119 0.0038 -0.2150 0.0294 -0.0018 0.1314 0.2144 0.1657 -0.0036 0.1947 0.0065 0.0699 0.3378 0.0422 -0.1108 0.1480 -0.0093 0.1078 -0.0417 0.2785 0.4267 -0.2613 90. (0.00013) RY*( 9) C 3 s( 26.34%)p 0.35( 9.14%)d 2.45( 64.52%) 0.0000 -0.0178 -0.2269 0.4601 -0.0011 -0.0096 -0.0268 0.1012 -0.1475 0.0231 -0.0521 -0.1548 -0.0571 0.0006 -0.1317 -0.0578 -0.0861 0.1792 0.1382 -0.1137 0.1389 0.0552 -0.0025 0.4840 0.1180 -0.5349 0.1561 91. (0.00007) RY*(10) C 3 s( 6.42%)p 3.81( 24.49%)d10.75( 69.08%) 92. (0.00005) RY*(11) C 3 s( 1.15%)p13.53( 15.58%)d72.33( 83.27%) 93. (0.00004) RY*(12) C 3 s( 1.15%)p 8.25( 9.51%)d77.53( 89.34%) 94. (0.00002) RY*(13) C 3 s( 5.88%)p11.16( 65.64%)d 4.84( 28.48%) 95. (0.00001) RY*(14) C 3 s( 3.50%)p12.52( 43.81%)d15.06( 52.69%) 96. (0.00002) RY*(15) C 3 s( 23.65%)p 2.46( 58.08%)d 0.77( 18.28%) 97. (0.00001) RY*(16) C 3 s( 11.73%)p 6.33( 74.25%)d 1.20( 14.03%) 98. (0.00001) RY*(17) C 3 s( 28.68%)p 0.26( 7.58%)d 2.22( 63.75%) 99. (0.00000) RY*(18) C 3 s( 0.95%)p 4.12( 3.93%)d99.63( 95.11%) 100. (0.00000) RY*(19) C 3 s( 59.04%)p 0.56( 32.98%)d 0.14( 7.98%) 101. (0.00000) RY*(20) C 3 s( 0.24%)p99.99( 93.10%)d27.20( 6.66%) 102. (0.00000) RY*(21) C 3 s( 0.34%)p99.99( 97.07%)d 7.58( 2.59%) 103. (0.00000) RY*(22) C 3 s( 3.71%)p 1.63( 6.04%)d24.30( 90.24%) 104. (0.00590) RY*( 1) C 4 s( 0.03%)p99.99( 91.72%)d99.99( 8.25%) -0.0000 0.0169 -0.0032 -0.0001 -0.0008 0.0275 -0.9353 -0.0040 -0.0120 -0.0158 0.0696 0.0994 0.0180 0.0077 -0.1611 -0.0116 -0.0053 0.0218 -0.1117 0.0098 0.0425 -0.0259 0.0106 -0.0992 0.2292 -0.0609 0.0288 105. (0.00208) RY*( 2) C 4 s( 0.46%)p99.99( 96.48%)d 6.63( 3.06%) -0.0000 -0.0122 0.0623 -0.0120 0.0210 -0.0084 -0.1179 0.0687 0.1045 -0.0314 -0.9542 -0.0002 0.1337 0.0028 0.0755 0.0075 0.0046 -0.0187 -0.0337 -0.0436 0.0064 0.0021 -0.0323 0.0757 -0.0872 0.1060 -0.0395 106. (0.00082) RY*( 3) C 4 s( 27.91%)p 0.18( 5.14%)d 2.40( 66.95%) 0.0000 0.0031 0.5250 -0.0389 0.0438 0.0002 0.1659 -0.0392 -0.0145 0.0071 -0.0629 0.0846 -0.0946 -0.0009 0.0043 -0.0396 0.0206 0.3953 -0.1517 -0.1852 0.0957 -0.0019 -0.0089 -0.5800 0.3237 0.0568 -0.0485 107. (0.00048) RY*( 4) C 4 s( 17.93%)p 2.35( 42.13%)d 2.23( 39.94%) 0.0000 0.0048 0.3154 0.2790 0.0447 0.0118 -0.1494 -0.0887 -0.0686 0.0043 0.0659 -0.5966 -0.1567 0.0027 -0.0361 0.0082 0.0067 0.2149 -0.2963 -0.0454 0.0300 0.1301 -0.0681 0.1583 -0.4603 -0.0015 -0.0628 108. (0.00037) RY*( 5) C 4 s( 0.08%)p16.50( 1.32%)d99.99( 98.60%) 0.0000 -0.0016 -0.0108 0.0261 0.0004 -0.0006 0.0006 0.0215 -0.0313 0.0018 0.0216 -0.0458 -0.0150 0.0004 -0.0424 -0.0705 0.0472 0.1368 0.0270 -0.2640 -0.1489 -0.8280 -0.4050 0.1461 0.0105 0.0245 0.0546 109. (0.00033) RY*( 6) C 4 s( 0.10%)p99.99( 69.43%)d99.99( 30.48%) -0.0000 -0.0038 -0.0120 0.0262 -0.0115 -0.0001 -0.1071 -0.0555 -0.0620 -0.0012 0.0380 0.0129 -0.0435 -0.0118 0.6766 0.4627 0.0192 0.1109 -0.0619 0.3386 -0.3578 -0.0421 -0.1532 -0.0966 0.0425 0.0622 -0.0755 110. (0.00023) RY*( 7) C 4 s( 57.84%)p 0.14( 8.30%)d 0.59( 33.86%) 0.0000 0.0103 0.6225 -0.4367 -0.0017 0.0243 -0.0859 -0.0899 0.0560 0.0042 0.1116 0.0390 -0.0477 0.0100 0.2139 -0.0230 0.0348 -0.4627 0.0998 -0.1254 0.0387 0.0024 -0.0358 0.2898 -0.0014 0.1015 0.0412 111. (0.00014) RY*( 8) C 4 s( 6.30%)p10.06( 63.36%)d 4.81( 30.33%) 0.0000 0.0053 0.1418 0.2069 0.0074 0.0093 0.0451 -0.6317 0.0475 0.0130 -0.0111 -0.0113 0.4152 -0.0097 -0.2211 -0.0513 -0.0758 -0.2738 -0.0250 0.3158 -0.1501 -0.1857 0.0297 -0.2363 -0.0762 0.0872 -0.0306 112. (0.00012) RY*( 9) C 4 s( 8.44%)p 5.91( 49.92%)d 4.93( 41.63%) 0.0000 -0.0002 -0.0872 0.2751 -0.0340 -0.0064 -0.0558 -0.0455 -0.1284 0.0103 0.0806 0.0011 0.4578 0.0131 0.4944 -0.1273 -0.0232 -0.1390 0.0115 -0.5085 0.2516 0.0574 -0.0065 -0.1373 -0.0727 -0.2180 0.0019 113. (0.00009) RY*(10) C 4 s( 15.37%)p 1.19( 18.34%)d 4.31( 66.30%) 114. (0.00003) RY*(11) C 4 s( 11.18%)p 2.43( 27.21%)d 5.51( 61.60%) 115. (0.00004) RY*(12) C 4 s( 20.07%)p 1.53( 30.69%)d 2.45( 49.24%) 116. (0.00003) RY*(13) C 4 s( 11.92%)p 5.95( 70.86%)d 1.45( 17.23%) 117. (0.00001) RY*(14) C 4 s( 15.64%)p 1.07( 16.67%)d 4.33( 67.69%) 118. (0.00002) RY*(15) C 4 s( 14.02%)p 4.03( 56.48%)d 2.10( 29.50%) 119. (0.00000) RY*(16) C 4 s( 0.31%)p16.56( 5.19%)d99.99( 94.50%) 120. (0.00000) RY*(17) C 4 s( 0.32%)p99.99( 99.15%)d 1.65( 0.53%) 121. (0.00000) RY*(18) C 4 s( 0.50%)p 7.67( 3.82%)d99.99( 95.68%) 122. (0.00000) RY*(19) C 4 s( 5.24%)p 8.55( 44.85%)d 9.52( 49.90%) 123. (0.00000) RY*(20) C 4 s( 82.84%)p 0.19( 15.48%)d 0.02( 1.68%) 124. (0.00000) RY*(21) C 4 s( 1.51%)p54.71( 82.45%)d10.64( 16.04%) 125. (0.00000) RY*(22) C 4 s( 2.14%)p 0.59( 1.25%)d45.14( 96.61%) 126. (0.00519) RY*( 1) C 5 s( 0.06%)p99.99( 91.39%)d99.99( 8.55%) -0.0000 -0.0096 -0.0032 0.0207 0.0059 0.0004 -0.4708 0.0877 0.0046 0.0012 0.8072 -0.1046 -0.0156 -0.0024 -0.1463 0.0221 0.0030 -0.0155 0.0087 0.0026 -0.0485 -0.0001 -0.0301 -0.0426 -0.2782 0.0365 -0.0373 127. (0.00492) RY*( 2) C 5 s( 0.33%)p99.99( 90.28%)d28.37( 9.39%) 0.0000 0.0460 -0.0138 -0.0304 -0.0089 -0.0027 -0.8053 -0.0136 0.0048 -0.0002 -0.4920 -0.0450 -0.0124 0.0021 -0.0989 0.0031 0.0061 0.0375 0.2603 0.0192 -0.0418 -0.0122 0.0614 0.0175 -0.0232 -0.1110 0.0745 128. (0.00200) RY*( 3) C 5 s( 0.16%)p38.39( 6.08%)d99.99( 93.76%) 0.0000 0.0003 0.0357 0.0118 -0.0131 -0.0039 -0.0169 -0.0715 0.0096 0.0019 0.0271 0.0538 0.0065 0.0178 0.0239 0.2231 0.0314 0.0571 -0.0207 -0.7536 -0.0826 -0.5545 -0.0544 0.1887 0.0367 -0.1082 -0.0033 129. (0.00118) RY*( 4) C 5 s( 22.40%)p 1.17( 26.15%)d 2.30( 51.45%) 0.0000 0.0221 0.4569 0.1090 -0.0532 -0.0166 -0.1899 -0.2902 0.1966 -0.0123 -0.1026 -0.2035 0.1361 -0.0064 0.1697 -0.0460 0.0277 0.2271 -0.5532 -0.0400 0.1345 0.0981 -0.1066 0.0458 -0.0752 0.2528 -0.2109 130. (0.00104) RY*( 5) C 5 s( 0.71%)p53.91( 38.37%)d85.59( 60.92%) 0.0000 -0.0017 0.0617 0.0277 0.0503 -0.0081 -0.1760 -0.2740 0.2017 0.0059 0.2039 0.3793 -0.1955 -0.0022 -0.0260 -0.0945 0.0601 -0.0688 -0.0125 -0.0020 0.1120 -0.0257 0.0742 -0.2824 0.7102 0.0258 -0.0270 131. (0.00057) RY*( 6) C 5 s( 50.72%)p 0.08( 3.97%)d 0.89( 45.31%) 0.0000 0.0017 0.7040 0.0994 0.0410 -0.0087 0.0692 0.1185 -0.1376 -0.0114 -0.0156 0.0117 0.0072 0.0013 0.0055 0.0102 -0.0346 -0.4307 0.4372 -0.0568 0.0534 -0.0240 0.0268 -0.0786 -0.0518 0.1559 -0.1896 132. (0.00032) RY*( 7) C 5 s( 19.07%)p 1.01( 19.33%)d 3.23( 61.60%) 0.0000 -0.0196 0.3884 -0.1938 -0.0432 -0.0087 0.0912 -0.3532 -0.0508 -0.0046 0.0894 0.0005 -0.0746 0.0050 -0.1823 -0.0554 -0.0879 0.0501 -0.0575 -0.0363 -0.1789 0.2524 0.1314 0.1222 -0.0644 -0.5864 0.3646 133. (0.00020) RY*( 8) C 5 s( 1.25%)p39.43( 49.40%)d39.39( 49.35%) 0.0000 -0.0127 0.1027 -0.0417 0.0088 -0.0009 -0.0406 -0.0507 0.0015 -0.0015 0.1227 -0.1448 -0.1135 -0.0116 0.6408 -0.0240 0.1716 0.0583 0.1298 0.3536 0.2108 -0.4128 0.0861 0.1550 0.0076 -0.1214 0.2952 134. (0.00013) RY*( 9) C 5 s( 9.17%)p 2.13( 19.55%)d 7.77( 71.28%) 0.0000 -0.0025 -0.1501 0.2481 -0.0874 -0.0040 -0.0036 -0.3224 -0.1705 -0.0121 -0.0647 -0.0228 0.1689 0.0015 -0.1278 0.0692 -0.0891 -0.3502 -0.1294 0.0127 0.4476 -0.1736 -0.2099 -0.4199 -0.2220 -0.1514 0.2239 135. (0.00011) RY*(10) C 5 s( 36.18%)p 0.36( 13.07%)d 1.40( 50.74%) 0.0000 -0.0016 -0.0418 0.6000 0.0060 -0.0108 -0.0568 0.1047 -0.0400 0.0009 -0.0453 -0.0670 -0.3204 -0.0012 -0.0701 -0.0050 0.0263 -0.3866 -0.3232 0.1540 -0.2341 -0.0671 0.0644 0.3506 0.1009 -0.1721 -0.0604 136. (0.00009) RY*(11) C 5 s( 5.96%)p 6.89( 41.07%)d 8.89( 52.97%) 137. (0.00006) RY*(12) C 5 s( 31.94%)p 0.38( 12.24%)d 1.75( 55.82%) 138. (0.00006) RY*(13) C 5 s( 3.58%)p 9.71( 34.77%)d17.22( 61.65%) 139. (0.00003) RY*(14) C 5 s( 22.93%)p 2.57( 59.00%)d 0.79( 18.07%) 140. (0.00002) RY*(15) C 5 s( 26.29%)p 2.30( 60.50%)d 0.50( 13.21%) 141. (0.00002) RY*(16) C 5 s( 2.78%)p 9.38( 26.05%)d25.64( 71.18%) 142. (0.00000) RY*(17) C 5 s( 56.48%)p 0.54( 30.77%)d 0.23( 12.75%) 143. (0.00001) RY*(18) C 5 s( 0.50%)p17.00( 8.55%)d99.99( 90.95%) 144. (0.00001) RY*(19) C 5 s( 4.92%)p15.47( 76.11%)d 3.86( 18.97%) 145. (0.00000) RY*(20) C 5 s( 0.46%)p99.99( 87.54%)d25.89( 11.99%) 146. (0.00000) RY*(21) C 5 s( 0.34%)p99.99( 98.30%)d 4.06( 1.36%) 147. (0.00000) RY*(22) C 5 s( 4.09%)p 1.82( 7.44%)d21.61( 88.47%) 148. (0.00436) RY*( 1) C 6 s( 0.16%)p99.99( 90.02%)d60.70( 9.81%) -0.0000 0.0192 0.0320 -0.0052 -0.0141 -0.0114 -0.0328 -0.0615 0.0525 0.0201 -0.9102 0.0182 0.0005 -0.0079 0.2510 -0.0111 0.0096 0.0747 -0.1283 0.0248 -0.0693 -0.0051 -0.0420 0.0735 -0.2244 -0.1124 0.0225 149. (0.00374) RY*( 2) C 6 s( 1.17%)p81.37( 95.29%)d 3.02( 3.54%) 0.0000 0.0065 0.1016 0.0364 -0.0041 0.0225 0.8898 -0.0399 -0.0293 0.0043 -0.1156 -0.0520 -0.0211 0.0069 -0.3761 0.0054 -0.0089 -0.0523 0.0301 -0.0415 0.0321 0.0227 0.0324 0.1377 -0.0895 0.0170 -0.0147 150. (0.00225) RY*( 3) C 6 s( 21.78%)p 3.26( 70.95%)d 0.33( 7.27%) -0.0000 0.0049 0.4652 0.0005 0.0371 -0.0195 -0.3935 -0.0429 0.0529 0.0060 -0.1115 0.1163 0.0245 0.0038 -0.7217 -0.0460 -0.0087 0.1291 -0.1164 -0.0330 0.0573 0.0140 0.0454 0.1688 -0.0787 0.0338 -0.0045 151. (0.00072) RY*( 4) C 6 s( 22.47%)p 1.77( 39.78%)d 1.68( 37.75%) 0.0000 -0.0071 0.4728 -0.0204 0.0255 0.0067 0.0428 -0.2149 -0.0497 0.0029 0.2610 -0.0740 -0.1267 -0.0058 0.3759 -0.3407 -0.0131 0.1251 0.0502 -0.1025 -0.1377 0.2109 -0.1761 0.4161 -0.2468 -0.1386 -0.0338 152. (0.00056) RY*( 5) C 6 s( 22.83%)p 1.46( 33.25%)d 1.92( 43.92%) 0.0000 0.0100 -0.2105 0.4284 0.0194 0.0139 -0.0765 0.5062 0.0422 -0.0040 -0.0864 -0.1664 0.0052 -0.0092 -0.0442 -0.1757 0.0186 -0.1341 -0.0763 -0.2140 0.0871 0.3521 -0.2053 0.3384 0.1031 0.2195 -0.1505 153. (0.00045) RY*( 6) C 6 s( 5.00%)p 3.91( 19.53%)d15.11( 75.48%) 0.0000 0.0086 0.0553 0.2163 0.0070 0.0059 0.0180 0.1580 -0.1482 0.0058 0.0808 0.1448 -0.1779 0.0149 0.1625 0.2476 -0.0300 0.1818 -0.1118 0.4662 0.1007 -0.3393 0.2122 0.3542 -0.1984 0.3798 -0.1120 154. (0.00035) RY*( 7) C 6 s( 32.43%)p 0.58( 18.67%)d 1.51( 48.90%) 0.0000 0.0202 0.5667 -0.0498 0.0158 0.0009 0.0912 0.1920 0.0599 0.0222 -0.0934 -0.0647 0.1373 0.0034 0.2197 -0.2347 0.0479 -0.1943 -0.0448 -0.0042 0.1695 -0.1408 -0.0085 -0.3940 0.2243 0.4326 -0.0892 155. (0.00023) RY*( 8) C 6 s( 1.51%)p29.69( 44.89%)d35.46( 53.60%) -0.0000 0.0025 0.1148 -0.0439 0.0025 -0.0008 -0.0148 -0.0328 -0.0058 0.0019 0.0120 -0.4193 0.1841 -0.0116 0.0547 0.4825 0.0408 0.1785 -0.1072 -0.4671 -0.3347 -0.2608 0.0227 0.1431 0.1333 0.1024 -0.2126 156. (0.00019) RY*( 9) C 6 s( 0.63%)p85.90( 54.51%)d70.68( 44.85%) -0.0000 -0.0079 -0.0194 -0.0050 0.0767 -0.0161 0.0138 0.0716 -0.5808 -0.0076 -0.0459 -0.3961 0.0669 0.0036 -0.0472 -0.1255 -0.1436 0.5453 -0.0803 0.1362 0.2028 0.1488 -0.0343 -0.2046 0.0901 -0.0582 0.0912 157. (0.00016) RY*(10) C 6 s( 2.78%)p23.67( 65.74%)d11.34( 31.49%) 0.0000 -0.0043 0.1605 -0.0226 0.0384 0.0090 0.0739 0.4351 -0.3860 0.0042 0.0000 0.5055 -0.2085 -0.0029 0.0423 0.0565 -0.0976 -0.0222 -0.1842 -0.2149 -0.2550 -0.1136 -0.0563 -0.0572 0.1934 -0.3345 -0.0245 158. (0.00010) RY*(11) C 6 s( 18.06%)p 2.01( 36.32%)d 2.53( 45.62%) 159. (0.00008) RY*(12) C 6 s( 20.69%)p 1.93( 39.84%)d 1.91( 39.48%) 160. (0.00006) RY*(13) C 6 s( 3.33%)p16.27( 54.20%)d12.75( 42.46%) 161. (0.00004) RY*(14) C 6 s( 18.94%)p 1.84( 34.85%)d 2.44( 46.20%) 162. (0.00004) RY*(15) C 6 s( 2.08%)p14.79( 30.74%)d32.34( 67.19%) 163. (0.00001) RY*(16) C 6 s( 4.37%)p 4.12( 17.99%)d17.76( 77.64%) 164. (0.00000) RY*(17) C 6 s( 0.08%)p99.99( 98.06%)d23.23( 1.86%) 165. (0.00000) RY*(18) C 6 s( 0.23%)p11.52( 2.66%)d99.99( 97.10%) 166. (0.00000) RY*(19) C 6 s( 91.83%)p 0.06( 5.59%)d 0.03( 2.59%) 167. (0.00001) RY*(20) C 6 s( 1.85%)p 9.39( 17.33%)d43.76( 80.82%) 168. (0.00000) RY*(21) C 6 s( 23.25%)p 0.61( 14.23%)d 2.69( 62.52%) 169. (0.00001) RY*(22) C 6 s( 4.74%)p 3.33( 15.78%)d16.78( 79.48%) 170. (0.00123) RY*( 1) H 7 s( 99.04%)p 0.01( 0.96%) -0.0022 0.9952 0.0009 -0.0834 -0.0366 -0.0356 171. (0.00023) RY*( 2) H 7 s( 3.47%)p27.85( 96.53%) 0.0018 0.0132 0.1857 -0.2165 -0.0732 0.9556 172. (0.00015) RY*( 3) H 7 s( 75.98%)p 0.32( 24.02%) 0.0094 -0.0092 0.8716 0.1597 -0.4325 -0.1662 173. (0.00004) RY*( 4) H 7 s( 20.07%)p 3.98( 79.93%) 174. (0.00003) RY*( 5) H 7 s( 1.50%)p65.87( 98.50%) 175. (0.00308) RY*( 1) N 8 s( 0.07%)p99.99( 95.82%)d57.30( 4.11%) -0.0000 0.0026 -0.0111 0.0243 -0.0006 -0.0046 0.2257 -0.0184 -0.0028 0.0031 -0.1422 0.0086 0.0047 0.0294 -0.9382 0.0712 -0.0179 -0.0011 -0.0035 0.1460 0.0676 0.0836 0.0729 -0.0290 -0.0318 0.0328 -0.0008 176. (0.00193) RY*( 2) N 8 s( 0.20%)p99.99( 93.11%)d32.99( 6.69%) 0.0000 0.0006 0.0405 -0.0194 0.0022 -0.0011 -0.5787 0.0416 0.0522 0.0012 0.7212 -0.0413 -0.0747 0.0012 -0.2527 0.0180 0.0140 0.0066 -0.0450 -0.0230 0.0705 0.0270 0.0083 -0.0219 0.2407 0.0026 0.0091 177. (0.00033) RY*( 3) N 8 s( 30.09%)p 0.88( 26.54%)d 1.44( 43.37%) -0.0000 -0.0244 0.4964 -0.2317 -0.0144 -0.0084 0.1299 -0.3802 -0.1429 0.0005 0.0432 -0.1347 -0.2439 -0.0037 0.0136 -0.0615 0.0005 0.3726 -0.1578 0.0852 -0.0265 -0.0469 0.0186 -0.2508 0.0544 -0.4144 0.1477 178. (0.00027) RY*( 4) N 8 s( 0.36%)p91.21( 32.99%)d99.99( 66.65%) -0.0000 0.0032 0.0504 -0.0090 0.0314 0.0172 0.3704 0.0092 0.1903 0.0328 0.2232 0.3168 -0.0269 0.0025 0.0483 -0.0226 0.0350 -0.2409 0.0430 -0.1415 0.0334 -0.1279 0.0420 -0.6871 0.2079 0.2140 -0.0791 179. (0.00020) RY*( 5) N 8 s( 21.62%)p 1.76( 38.16%)d 1.86( 40.22%) -0.0000 -0.0103 0.4519 -0.1050 0.0291 0.0385 0.4161 0.0935 -0.0690 0.0188 0.3882 -0.1759 0.0971 0.0074 0.0388 0.0147 -0.0162 -0.4579 0.0686 0.1003 -0.0116 0.0017 -0.0211 0.3979 -0.1338 0.0311 0.0008 180. (0.00007) RY*( 6) N 8 s( 9.13%)p 6.14( 56.05%)d 3.81( 34.82%) 181. (0.00005) RY*( 7) N 8 s( 38.74%)p 0.93( 36.08%)d 0.65( 25.17%) 182. (0.00003) RY*( 8) N 8 s( 0.78%)p 8.48( 6.61%)d99.99( 92.61%) 183. (0.00002) RY*( 9) N 8 s( 71.70%)p 0.12( 8.56%)d 0.28( 19.74%) 184. (0.00000) RY*(10) N 8 s( 7.25%)p11.04( 80.06%)d 1.75( 12.69%) 185. (0.00000) RY*(11) N 8 s( 0.83%)p99.99( 98.40%)d 0.94( 0.77%) 186. (0.00001) RY*(12) N 8 s( 6.14%)p11.81( 72.48%)d 3.48( 21.38%) 187. (0.00001) RY*(13) N 8 s( 0.18%)p99.99( 58.74%)d99.99( 41.07%) 188. (0.00000) RY*(14) N 8 s( 1.82%)p 0.59( 1.08%)d53.33( 97.10%) 189. (0.00000) RY*(15) N 8 s( 99.08%)p 0.01( 0.80%)d 0.00( 0.12%) 190. (0.00000) RY*(16) N 8 s( 0.12%)p12.13( 1.45%)d99.99( 98.43%) 191. (0.00000) RY*(17) N 8 s( 3.38%)p 1.09( 3.69%)d27.48( 92.93%) 192. (0.00000) RY*(18) N 8 s( 0.04%)p20.14( 0.76%)d99.99( 99.20%) 193. (0.00000) RY*(19) N 8 s( 0.08%)p99.99( 99.57%)d 4.44( 0.35%) 194. (0.00000) RY*(20) N 8 s( 0.47%)p12.17( 5.69%)d99.99( 93.84%) 195. (0.00000) RY*(21) N 8 s( 6.33%)p13.00( 82.32%)d 1.79( 11.35%) 196. (0.00000) RY*(22) N 8 s( 1.80%)p 0.72( 1.29%)d53.69( 96.90%) 197. (0.00064) RY*( 1) H 9 s( 0.49%)p99.99( 99.51%) 0.0008 0.0661 0.0231 0.2036 -0.0500 -0.9753 198. (0.00052) RY*( 2) H 9 s( 89.49%)p 0.12( 10.51%) -0.0017 0.9457 -0.0243 0.2958 0.0504 0.1227 199. (0.00021) RY*( 3) H 9 s( 85.86%)p 0.16( 14.14%) 0.0064 0.0849 0.9227 -0.1428 -0.3475 0.0156 200. (0.00009) RY*( 4) H 9 s( 13.30%)p 6.52( 86.70%) 201. (0.00003) RY*( 5) H 9 s( 10.90%)p 8.17( 89.10%) 202. (0.00064) RY*( 1) H 10 s( 0.78%)p99.99( 99.22%) 0.0008 0.0715 0.0515 0.2382 -0.0780 -0.9641 203. (0.00055) RY*( 2) H 10 s( 90.88%)p 0.10( 9.12%) -0.0018 0.9530 -0.0227 0.0694 0.2870 0.0635 204. (0.00021) RY*( 3) H 10 s( 86.73%)p 0.15( 13.27%) 0.0057 0.0805 0.9278 -0.3482 -0.1049 -0.0220 205. (0.00010) RY*( 4) H 10 s( 12.95%)p 6.72( 87.05%) 206. (0.00002) RY*( 5) H 10 s( 8.71%)p10.48( 91.29%) 207. (0.00049) RY*( 1) H 11 s( 99.78%)p 0.00( 0.22%) -0.0005 0.9989 0.0050 -0.0322 -0.0189 -0.0281 208. (0.00016) RY*( 2) H 11 s( 75.65%)p 0.32( 24.35%) 0.0096 -0.0144 0.8696 -0.4411 0.2211 -0.0017 209. (0.00017) RY*( 3) H 11 s( 1.26%)p78.58( 98.74%) 0.0005 -0.0238 0.1095 0.1781 -0.0846 -0.9739 210. (0.00004) RY*( 4) H 11 s( 3.63%)p26.51( 96.37%) 211. (0.00004) RY*( 5) H 11 s( 19.72%)p 4.07( 80.28%) 212. (0.00045) RY*( 1) H 12 s( 97.52%)p 0.03( 2.48%) -0.0040 0.9873 -0.0205 0.0131 -0.1561 0.0154 213. (0.00019) RY*( 2) H 12 s( 3.23%)p29.95( 96.77%) 0.0014 0.0069 0.1796 0.1557 -0.0624 -0.9693 214. (0.00017) RY*( 3) H 12 s( 87.70%)p 0.14( 12.30%) 0.0050 0.0671 0.9340 -0.0981 0.3072 0.1380 215. (0.00004) RY*( 4) H 12 s( 0.05%)p99.99( 99.95%) 216. (0.00003) RY*( 5) H 12 s( 11.54%)p 7.66( 88.46%) 217. (0.00089) RY*( 1) H 13 s( 98.72%)p 0.01( 1.28%) -0.0027 0.9936 -0.0026 -0.0988 0.0461 -0.0296 218. (0.00018) RY*( 2) H 13 s( 57.68%)p 0.73( 42.32%) 0.0074 0.0175 0.7592 0.1599 0.3463 0.5271 219. (0.00015) RY*( 3) H 13 s( 23.74%)p 3.21( 76.26%) 0.0051 0.0086 0.4872 0.3239 0.0158 -0.8108 220. (0.00004) RY*( 4) H 13 s( 10.42%)p 8.60( 89.58%) 221. (0.00002) RY*( 5) H 13 s( 9.49%)p 9.54( 90.51%) 222. (0.01871) RY*( 1) N 14 s( 0.00%)p 1.00( 97.30%)d 0.03( 2.69%) 0.0000 0.0005 -0.0016 0.0055 0.0005 -0.0213 -0.3292 0.0076 0.0067 -0.0606 -0.9262 0.0324 0.0188 -0.0011 -0.0343 -0.0008 0.0001 0.1240 0.0088 -0.0058 -0.0008 -0.0443 0.0027 0.0973 0.0055 -0.0005 -0.0015 223. (0.00925) RY*( 2) N 14 s( 8.79%)p 6.34( 55.71%)d 4.04( 35.50%) 0.0000 0.0466 0.2252 0.1870 -0.0045 0.0428 0.6138 0.2577 -0.0161 -0.0150 -0.2080 -0.0887 0.0088 -0.0114 -0.2324 -0.0777 0.0140 -0.3402 -0.0180 -0.0806 -0.0452 0.0115 0.0154 0.4495 0.0225 0.1568 -0.0540 224. (0.00729) RY*( 3) N 14 s( 0.08%)p 8.06( 0.63%)d99.99( 99.29%) -0.0000 -0.0022 0.0278 -0.0007 0.0004 -0.0126 0.0103 -0.0049 0.0037 0.0041 -0.0223 -0.0571 0.0163 -0.0419 0.0136 -0.0022 0.0034 -0.2622 0.0328 -0.3114 0.0075 -0.8718 0.0171 -0.2428 0.0237 -0.0782 0.0092 225. (0.00373) RY*( 4) N 14 s( 29.84%)p 0.99( 29.52%)d 1.36( 40.64%) -0.0000 0.0339 0.5390 -0.0728 -0.0374 0.0145 0.4357 -0.2188 -0.0329 -0.0061 -0.1445 0.0742 0.0113 -0.0041 -0.1494 0.0847 0.0132 0.3883 -0.0074 0.0845 0.0148 0.0153 -0.0104 -0.4313 0.0078 -0.2451 0.0406 226. (0.00330) RY*( 5) N 14 s( 0.05%)p65.23( 3.13%)d99.99( 96.82%) 0.0000 -0.0013 -0.0151 0.0156 0.0029 -0.0082 0.0270 -0.0207 -0.0015 -0.0203 0.1622 -0.0568 -0.0050 -0.0014 -0.0074 -0.0074 -0.0037 0.7156 -0.0430 -0.0922 0.0011 -0.3436 0.0085 0.5712 -0.0344 -0.0082 -0.0032 227. (0.00192) RY*( 6) N 14 s( 2.60%)p29.00( 75.34%)d 8.49( 22.06%) 0.0000 0.0021 0.0842 0.1361 0.0194 0.0155 -0.2809 -0.1237 -0.0257 -0.0062 0.1262 0.0515 0.0173 0.0269 -0.7799 0.1520 -0.0858 0.0481 -0.0058 -0.1409 -0.0556 0.0060 0.0138 -0.1057 0.0147 0.4158 -0.1041 228. (0.00056) RY*( 7) N 14 s( 57.37%)p 0.57( 32.55%)d 0.18( 10.09%) 0.0000 -0.0275 0.7498 -0.0630 0.0819 0.0457 -0.4296 0.2389 -0.0894 -0.0169 0.1453 -0.1170 0.0563 -0.0184 0.1718 -0.0428 0.0622 -0.1153 0.0547 0.2219 0.0293 -0.0660 -0.0307 0.1461 0.0048 0.0881 -0.0099 229. (0.00017) RY*( 8) N 14 s( 1.11%)p17.61( 19.55%)d71.48( 79.34%) 0.0000 -0.0195 0.0792 0.0271 -0.0610 0.0060 -0.1638 0.1658 0.0802 -0.0052 0.0579 -0.2391 0.1065 0.0083 -0.2124 0.0275 -0.1299 -0.0383 0.1390 -0.5266 0.1712 0.2448 -0.1257 0.0853 -0.0459 -0.5775 0.2176 230. (0.00011) RY*( 9) N 14 s( 0.77%)p99.99( 79.74%)d25.36( 19.49%) 0.0000 -0.0058 0.0813 0.0283 -0.0155 0.0075 -0.0565 0.2777 -0.1488 0.0065 0.0373 0.7138 -0.4242 0.0001 -0.0068 0.0495 -0.0389 -0.0230 -0.1805 -0.1672 0.1235 0.0034 0.2326 0.0434 -0.2096 -0.1287 0.0457 231. (0.00005) RY*(10) N 14 s( 5.00%)p 4.04( 20.19%)d14.96( 74.81%) 232. (0.00003) RY*(11) N 14 s( 5.26%)p 6.37( 33.50%)d11.65( 61.24%) 233. (0.00003) RY*(12) N 14 s( 42.35%)p 0.66( 28.11%)d 0.70( 29.54%) 234. (0.00000) RY*(13) N 14 s( 98.12%)p 0.00( 0.46%)d 0.01( 1.42%) 235. (0.00001) RY*(14) N 14 s( 36.04%)p 1.13( 40.56%)d 0.65( 23.40%) 236. (0.00000) RY*(15) N 14 s( 0.71%)p99.99( 90.30%)d12.75( 8.99%) 237. (0.00000) RY*(16) N 14 s( 2.33%)p 1.47( 3.43%)d40.43( 94.24%) 238. (0.00000) RY*(17) N 14 s( 0.74%)p99.99( 91.63%)d10.28( 7.63%) 239. (0.00000) RY*(18) N 14 s( 0.43%)p10.36( 4.43%)d99.99( 95.15%) 240. (0.00000) RY*(19) N 14 s( 2.98%)p31.25( 92.97%)d 1.36( 4.05%) 241. (0.00001) RY*(20) N 14 s( 0.46%)p 1.70( 0.79%)d99.99( 98.75%) 242. (0.00000) RY*(21) N 14 s( 0.04%)p99.99( 96.63%)d89.90( 3.33%) 243. (0.00000) RY*(22) N 14 s( 5.03%)p 0.77( 3.90%)d18.11( 91.07%) 244. (0.00330) RY*( 1) O 15 s( 12.17%)p 7.00( 85.25%)d 0.21( 2.57%) 0.0000 0.0048 0.3452 0.0507 -0.0005 -0.0140 0.6109 0.0148 0.0551 -0.0011 -0.6281 0.0176 0.0509 0.0049 -0.2799 0.0100 -0.0096 -0.0206 0.0039 -0.0488 -0.0205 0.0047 -0.0180 0.0928 0.0849 -0.0765 0.0217 245. (0.00163) RY*( 2) O 15 s( 0.75%)p99.99( 94.68%)d 6.13( 4.57%) -0.0000 0.0001 0.0850 -0.0157 -0.0007 0.0003 0.2352 -0.0686 0.0167 -0.0026 -0.1392 0.0418 0.0075 0.0018 0.9194 -0.1390 0.0255 0.0447 0.0050 -0.0040 0.1097 0.1375 0.0912 0.0222 0.0415 0.0352 -0.0315 246. (0.00060) RY*( 3) O 15 s( 43.97%)p 0.91( 40.13%)d 0.36( 15.90%) 0.0000 -0.0057 0.5148 0.4179 -0.0049 -0.0061 0.1952 0.1975 0.1852 0.0161 0.4847 -0.1755 0.1439 0.0045 -0.0042 -0.0534 -0.0145 0.0246 0.0322 0.0812 -0.0199 0.0693 -0.0111 -0.3717 0.0115 -0.0764 -0.0359 247. (0.00023) RY*( 4) O 15 s( 47.37%)p 0.53( 25.26%)d 0.58( 27.37%) 0.0000 -0.0009 0.5514 -0.4112 -0.0214 -0.0009 -0.2665 -0.2410 0.1291 0.0027 0.0254 0.2442 0.1340 -0.0059 -0.0154 0.1683 0.0018 0.4677 -0.1601 -0.0879 -0.0063 -0.0250 -0.0237 0.0104 0.0401 0.1365 0.0095 248. (0.00014) RY*( 5) O 15 s( 11.47%)p 5.06( 58.05%)d 2.66( 30.48%) 0.0000 0.0158 0.3307 -0.0706 0.0130 -0.0435 -0.5034 0.2696 0.0656 -0.0433 -0.3566 -0.3378 -0.0221 0.0044 0.0674 -0.0041 0.0076 -0.4552 0.0639 -0.0415 -0.0137 0.1787 -0.0391 -0.0657 0.0193 0.2264 -0.0466 249. (0.00010) RY*( 6) O 15 s( 15.16%)p 4.35( 66.02%)d 1.24( 18.82%) 0.0000 0.0046 0.1018 0.3757 -0.0110 -0.0075 -0.2440 -0.0432 -0.0013 -0.0131 -0.0849 0.7186 0.2517 0.0004 0.0082 -0.1069 0.0099 -0.3150 -0.0330 -0.1021 0.0651 0.0470 -0.0023 0.0612 -0.1485 -0.1974 0.0790 250. (0.00007) RY*( 7) O 15 s( 8.73%)p 2.50( 21.80%)d 7.96( 69.47%) 251. (0.00001) RY*( 8) O 15 s( 5.89%)p13.92( 81.94%)d 2.07( 12.17%) 252. (0.00002) RY*( 9) O 15 s( 0.47%)p99.99( 85.23%)d30.22( 14.30%) 253. (0.00001) RY*(10) O 15 s( 9.36%)p 3.01( 28.15%)d 6.68( 62.49%) 254. (0.00002) RY*(11) O 15 s( 13.29%)p 6.36( 84.45%)d 0.17( 2.27%) 255. (0.00001) RY*(12) O 15 s( 10.21%)p 1.61( 16.46%)d 7.18( 73.32%) 256. (0.00002) RY*(13) O 15 s( 9.62%)p 0.77( 7.43%)d 8.62( 82.95%) 257. (0.00000) RY*(14) O 15 s( 0.51%)p 7.52( 3.84%)d99.99( 95.65%) 258. (0.00000) RY*(15) O 15 s( 99.80%)p 0.00( 0.11%)d 0.00( 0.09%) 259. (0.00000) RY*(16) O 15 s( 0.18%)p12.87( 2.33%)d99.99( 97.49%) 260. (0.00001) RY*(17) O 15 s( 1.23%)p 3.74( 4.60%)d76.52( 94.17%) 261. (0.00000) RY*(18) O 15 s( 1.06%)p 1.63( 1.73%)d91.57( 97.20%) 262. (0.00000) RY*(19) O 15 s( 0.07%)p99.99( 99.30%)d 9.80( 0.64%) 263. (0.00000) RY*(20) O 15 s( 2.18%)p 4.49( 9.81%)d40.31( 88.00%) 264. (0.00000) RY*(21) O 15 s( 6.46%)p12.89( 83.32%)d 1.58( 10.22%) 265. (0.00000) RY*(22) O 15 s( 0.02%)p74.60( 1.19%)d99.99( 98.79%) 266. (0.00332) RY*( 1) O 16 s( 14.01%)p 5.95( 83.32%)d 0.19( 2.67%) -0.0000 0.0050 0.3724 0.0371 -0.0010 -0.0099 0.8708 0.0011 0.0118 0.0103 0.1277 -0.0263 -0.0820 0.0046 -0.2246 0.0074 -0.0177 -0.0878 -0.0806 -0.0503 -0.0089 0.0336 0.0170 0.0446 0.0148 -0.0750 0.0241 267. (0.00198) RY*( 2) O 16 s( 0.48%)p99.99( 95.12%)d 9.17( 4.40%) 0.0000 0.0006 0.0634 -0.0279 -0.0006 0.0055 0.2335 -0.0594 0.0093 0.0008 -0.1049 0.0302 -0.0057 0.0163 0.9288 -0.1326 0.0257 -0.0141 -0.0406 -0.0847 0.0253 -0.1095 -0.1341 -0.0376 -0.0092 0.0244 -0.0477 268. (0.00063) RY*( 3) O 16 s( 47.54%)p 0.80( 38.19%)d 0.30( 14.28%) -0.0000 -0.0050 0.5721 0.3847 -0.0042 -0.0139 -0.1868 0.2609 0.0596 -0.0052 -0.4605 0.0350 -0.2408 0.0033 -0.0247 -0.0448 -0.0357 0.3405 -0.0144 0.0398 -0.0092 -0.0687 0.0204 -0.1012 -0.0296 -0.0886 -0.0289 269. (0.00021) RY*( 4) O 16 s( 54.87%)p 0.41( 22.37%)d 0.41( 22.76%) -0.0000 0.0013 0.5461 -0.5001 -0.0185 -0.0020 -0.2406 -0.2186 0.0409 0.0069 0.2428 0.0598 -0.1367 -0.0039 0.0304 0.1844 -0.0101 -0.1206 -0.0378 -0.0285 0.0002 0.0590 0.0232 -0.3954 0.1423 0.1738 0.0041 270. (0.00015) RY*( 5) O 16 s( 4.72%)p12.61( 59.55%)d 7.57( 35.73%) -0.0000 0.0159 0.2085 -0.0560 0.0182 -0.0067 -0.1271 0.4831 0.0710 0.0596 0.5497 0.1443 0.0530 0.0078 0.1040 0.0231 0.0114 0.1906 -0.0441 -0.0713 0.0023 -0.1524 0.0528 0.5020 -0.0968 0.1582 -0.0388 271. (0.00010) RY*( 6) O 16 s( 13.85%)p 5.10( 70.63%)d 1.12( 15.51%) 272. (0.00006) RY*( 7) O 16 s( 6.98%)p 4.12( 28.78%)d 9.20( 64.24%) 273. (0.00004) RY*( 8) O 16 s( 1.53%)p55.59( 84.97%)d 8.84( 13.50%) 274. (0.00003) RY*( 9) O 16 s( 2.97%)p 5.76( 17.08%)d26.95( 79.95%) 275. (0.00001) RY*(10) O 16 s( 3.59%)p 2.78( 9.96%)d24.10( 86.45%) 276. (0.00000) RY*(11) O 16 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.03%) 277. (0.00000) RY*(12) O 16 s( 0.38%)p99.99( 97.00%)d 6.85( 2.62%) 278. (0.00001) RY*(13) O 16 s( 10.94%)p 7.01( 76.75%)d 1.12( 12.30%) 279. (0.00000) RY*(14) O 16 s( 2.05%)p 4.79( 9.83%)d42.92( 88.11%) 280. (0.00001) RY*(15) O 16 s( 15.11%)p 4.69( 70.89%)d 0.93( 14.01%) 281. (0.00000) RY*(16) O 16 s( 0.23%)p 1.31( 0.30%)d99.99( 99.48%) 282. (0.00000) RY*(17) O 16 s( 0.27%)p19.29( 5.22%)d99.99( 94.51%) 283. (0.00000) RY*(18) O 16 s( 0.42%)p 6.17( 2.58%)d99.99( 97.00%) 284. (0.00001) RY*(19) O 16 s( 18.30%)p 1.71( 31.23%)d 2.76( 50.47%) 285. (0.00000) RY*(20) O 16 s( 0.42%)p 3.57( 1.51%)d99.99( 98.07%) 286. (0.00000) RY*(21) O 16 s( 1.29%)p73.38( 94.91%)d 2.94( 3.80%) 287. (0.00000) RY*(22) O 16 s( 0.12%)p 7.11( 0.83%)d99.99( 99.05%) 288. (0.00109) RY*( 1) H 17 s( 96.07%)p 0.04( 3.93%) -0.0026 0.9801 -0.0001 -0.1593 0.0511 -0.1066 289. (0.00023) RY*( 2) H 17 s( 0.34%)p99.99( 99.66%) 0.0003 0.0220 0.0538 -0.2118 -0.9742 0.0515 290. (0.00012) RY*( 3) H 17 s( 5.64%)p16.72( 94.36%) 0.0103 -0.0729 0.2259 -0.7618 0.2064 0.5663 291. (0.00005) RY*( 4) H 17 s( 81.50%)p 0.23( 18.50%) 292. (0.00004) RY*( 5) H 17 s( 16.49%)p 5.06( 83.51%) 293. (0.02120) BD*( 1) C 1 - C 2 ( 47.14%) 0.6866* C 1 s( 31.87%)p 2.14( 68.06%)d 0.00( 0.07%) -0.0001 -0.5644 0.0132 0.0033 0.0004 0.1284 0.0160 -0.0022 0.0002 -0.7780 0.0087 0.0062 0.0019 0.2415 -0.0049 -0.0026 0.0028 0.0063 0.0019 -0.0065 0.0019 0.0083 0.0033 0.0192 0.0057 0.0112 -0.0009 ( 52.86%) -0.7270* C 2 s( 31.86%)p 2.13( 68.01%)d 0.00( 0.13%) -0.0001 -0.5644 0.0042 0.0026 -0.0001 -0.1820 0.0302 0.0003 0.0016 0.7890 0.0009 0.0128 -0.0012 -0.1527 0.0085 -0.0022 -0.0009 0.0009 0.0047 -0.0020 0.0016 0.0109 -0.0002 0.0220 0.0065 0.0246 -0.0038 294. (0.01778) BD*( 1) C 1 - C 6 ( 47.58%) 0.6898* C 1 s( 32.40%)p 2.08( 67.53%)d 0.00( 0.07%) -0.0000 -0.5690 0.0144 0.0025 -0.0001 0.5759 0.0081 -0.0065 -0.0009 0.5607 -0.0187 -0.0043 -0.0014 0.1697 -0.0014 -0.0023 0.0027 -0.0200 -0.0072 -0.0080 -0.0001 -0.0007 -0.0036 -0.0014 0.0006 0.0123 -0.0002 ( 52.42%) -0.7240* C 6 s( 33.10%)p 2.02( 66.77%)d 0.00( 0.12%) 0.0000 -0.5752 0.0118 0.0007 -0.0000 -0.6019 0.0208 0.0063 0.0014 -0.5451 -0.0164 0.0096 -0.0004 -0.0865 0.0089 0.0006 -0.0014 -0.0197 -0.0089 -0.0046 0.0010 -0.0024 -0.0015 0.0085 -0.0022 0.0255 -0.0019 295. (0.17776) BD*( 1) C 1 - N 14 ( 60.84%) 0.7800* C 1 s( 18.10%)p 4.52( 81.76%)d 0.01( 0.14%) -0.0002 0.4254 -0.0013 0.0062 0.0011 0.7917 0.0042 0.0047 -0.0035 -0.2811 -0.0033 -0.0019 0.0007 -0.3342 -0.0005 -0.0021 -0.0010 -0.0173 -0.0032 -0.0190 -0.0000 0.0063 0.0004 0.0230 0.0040 -0.0133 0.0030 ( 39.16%) -0.6258* N 14 s( 30.25%)p 2.30( 69.70%)d 0.00( 0.05%) 0.0003 0.5478 0.0494 0.0011 0.0004 -0.7529 -0.0240 0.0209 0.0003 0.2557 0.0088 -0.0073 0.0001 0.2521 0.0042 -0.0051 0.0003 -0.0133 -0.0002 -0.0051 -0.0019 0.0010 0.0007 0.0165 0.0003 0.0035 -0.0021 296. (0.01596) BD*( 1) C 1 - H 17 ( 34.38%) 0.5863* C 1 s( 17.71%)p 4.64( 82.17%)d 0.01( 0.12%) 0.0001 -0.4201 -0.0239 -0.0039 0.0005 -0.1517 -0.0046 0.0003 -0.0002 0.0013 0.0001 -0.0007 0.0003 -0.8936 -0.0043 -0.0045 -0.0031 -0.0002 0.0001 -0.0080 -0.0008 -0.0033 0.0010 -0.0003 -0.0003 -0.0341 -0.0009 ( 65.62%) -0.8101* H 17 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0001 -0.0002 0.0018 0.0004 0.0206 297. (0.01418) BD*( 1) C 2 - C 3 ( 50.22%) 0.7086* C 2 s( 37.02%)p 1.70( 62.86%)d 0.00( 0.11%) -0.0000 0.6082 -0.0174 0.0010 0.0010 -0.7448 0.0041 -0.0109 -0.0015 0.2407 -0.0443 -0.0033 -0.0002 -0.1171 0.0080 -0.0007 -0.0007 -0.0058 -0.0063 0.0069 0.0025 -0.0050 0.0013 0.0214 0.0075 -0.0213 0.0017 ( 49.78%) -0.7056* C 3 s( 35.81%)p 1.79( 64.07%)d 0.00( 0.11%) 0.0001 0.5983 -0.0137 0.0012 -0.0001 0.7565 -0.0267 0.0088 -0.0009 -0.1946 -0.0339 -0.0066 -0.0004 0.1691 0.0005 0.0021 0.0002 -0.0148 -0.0053 0.0107 0.0015 -0.0068 0.0012 0.0118 0.0096 -0.0222 0.0020 298. (0.14492) BD*( 2) C 2 - C 3 ( 55.59%) 0.7456* C 2 s( 0.08%)p99.99( 99.83%)d 1.09( 0.09%) 0.0000 -0.0283 0.0026 0.0026 0.0000 -0.1328 -0.0000 0.0012 0.0004 0.1386 0.0041 -0.0006 -0.0001 0.9804 0.0112 -0.0125 0.0040 -0.0008 -0.0015 -0.0269 -0.0041 -0.0079 0.0058 0.0042 0.0002 0.0017 -0.0054 ( 44.41%) -0.6664* C 3 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0001 -0.0077 0.0012 -0.0001 0.0004 -0.1779 -0.0011 0.0001 -0.0004 0.1322 -0.0022 -0.0019 0.0000 0.9747 0.0088 -0.0110 0.0047 0.0048 0.0013 0.0093 0.0032 -0.0210 0.0003 0.0005 0.0003 0.0082 0.0004 299. (0.01173) BD*( 1) C 2 - H 13 ( 36.80%) 0.6066* C 2 s( 30.88%)p 2.24( 69.07%)d 0.00( 0.05%) 0.0003 -0.5554 -0.0164 -0.0016 0.0009 -0.6260 -0.0110 0.0025 0.0026 -0.5460 -0.0049 0.0055 0.0003 -0.0237 -0.0040 0.0009 -0.0001 -0.0155 -0.0098 -0.0037 0.0021 -0.0013 -0.0011 -0.0027 -0.0014 0.0097 0.0030 ( 63.20%) -0.7950* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0017 -0.0005 0.0167 0.0142 0.0004 300. (0.01269) BD*( 1) C 3 - C 4 ( 50.11%) 0.7079* C 3 s( 34.30%)p 1.91( 65.58%)d 0.00( 0.12%) 0.0000 0.5855 -0.0145 -0.0012 -0.0001 -0.5965 0.0386 -0.0060 0.0019 -0.5449 -0.0200 -0.0095 0.0004 -0.0304 0.0093 -0.0001 0.0000 0.0200 0.0103 0.0044 -0.0016 -0.0021 0.0025 -0.0063 0.0016 -0.0252 0.0028 ( 49.89%) -0.7064* C 4 s( 36.71%)p 1.72( 63.19%)d 0.00( 0.10%) -0.0001 0.6056 -0.0172 -0.0002 -0.0000 0.5754 0.0156 0.0085 0.0007 0.5442 -0.0356 0.0041 -0.0015 0.0551 0.0070 0.0012 0.0003 0.0173 0.0104 0.0068 -0.0018 -0.0005 0.0023 0.0073 -0.0001 -0.0221 0.0014 301. (0.01419) BD*( 1) C 3 - H 12 ( 37.16%) 0.6096* C 3 s( 29.78%)p 2.36( 70.17%)d 0.00( 0.04%) 0.0004 -0.5453 -0.0228 0.0001 -0.0001 0.1926 0.0063 -0.0020 -0.0007 -0.8029 -0.0191 0.0055 0.0009 0.1397 0.0037 -0.0012 -0.0002 0.0078 0.0040 -0.0011 0.0002 0.0057 0.0021 0.0131 0.0084 0.0079 0.0030 ( 62.84%) -0.7927* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0011 -0.0047 0.0199 -0.0037 302. (0.02490) BD*( 1) C 4 - C 5 ( 51.38%) 0.7168* C 4 s( 34.79%)p 1.87( 65.09%)d 0.00( 0.13%) 0.0001 0.5898 -0.0024 -0.0016 0.0014 0.1113 0.0291 0.0048 0.0022 -0.7878 0.0118 -0.0106 0.0024 0.1290 0.0042 0.0021 0.0003 -0.0093 -0.0025 0.0059 -0.0023 -0.0091 -0.0010 -0.0196 -0.0093 -0.0242 0.0024 ( 48.62%) -0.6973* C 5 s( 33.33%)p 2.00( 66.61%)d 0.00( 0.06%) 0.0000 0.5773 0.0080 -0.0020 0.0001 -0.1581 0.0245 -0.0003 0.0003 0.7943 0.0160 -0.0072 -0.0029 -0.0961 0.0026 0.0012 0.0003 -0.0063 -0.0028 0.0029 -0.0019 -0.0052 -0.0012 -0.0146 -0.0090 -0.0148 0.0031 303. (0.01025) BD*( 1) C 4 - H 11 ( 38.28%) 0.6187* C 4 s( 28.34%)p 2.53( 71.60%)d 0.00( 0.05%) -0.0003 0.5321 0.0162 0.0014 -0.0012 -0.7837 -0.0175 0.0061 -0.0000 0.2559 -0.0063 -0.0029 -0.0003 -0.1896 -0.0026 0.0017 -0.0003 -0.0093 -0.0061 0.0082 0.0031 -0.0027 -0.0006 0.0126 0.0091 -0.0094 -0.0018 ( 61.72%) -0.7856* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0005 0.0194 -0.0066 0.0047 304. (0.02145) BD*( 1) C 5 - C 6 ( 48.54%) 0.6967* C 5 s( 35.70%)p 1.80( 64.25%)d 0.00( 0.05%) -0.0001 -0.5974 -0.0062 0.0005 -0.0001 -0.7368 -0.0171 0.0088 0.0019 0.2690 -0.0234 -0.0016 -0.0004 -0.1621 -0.0015 0.0013 -0.0001 0.0092 0.0060 -0.0069 -0.0010 0.0025 0.0001 -0.0103 -0.0091 0.0123 -0.0008 ( 51.46%) -0.7174* C 6 s( 36.44%)p 1.74( 63.42%)d 0.00( 0.15%) -0.0000 -0.6035 0.0095 0.0006 -0.0018 0.7572 -0.0189 -0.0082 0.0005 -0.2163 -0.0289 0.0073 -0.0017 0.1128 -0.0026 -0.0012 0.0006 0.0169 0.0054 -0.0099 -0.0016 0.0012 0.0013 -0.0174 -0.0087 0.0256 -0.0015 305. (0.26864) BD*( 2) C 5 - C 6 ( 47.23%) 0.6872* C 5 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) -0.0002 0.0095 0.0010 -0.0006 -0.0004 0.1748 0.0022 0.0015 0.0001 -0.0906 -0.0031 0.0002 -0.0013 -0.9798 -0.0155 -0.0147 -0.0086 0.0001 0.0006 -0.0200 0.0017 -0.0117 0.0060 0.0044 0.0000 -0.0046 0.0007 ( 52.77%) -0.7264* C 6 s( 0.09%)p99.99( 99.81%)d 1.09( 0.10%) 0.0001 0.0302 -0.0011 -0.0032 -0.0000 0.1570 0.0014 0.0009 -0.0003 -0.0494 0.0037 -0.0004 0.0001 -0.9852 -0.0106 -0.0143 -0.0057 0.0048 0.0005 0.0184 0.0054 -0.0244 0.0028 0.0000 -0.0007 0.0013 0.0031 306. (0.01915) BD*( 1) C 5 - N 8 ( 58.46%) 0.7646* C 5 s( 30.64%)p 2.26( 69.28%)d 0.00( 0.08%) -0.0001 0.5532 -0.0199 0.0026 -0.0005 -0.6328 0.0271 0.0064 0.0024 -0.5362 0.0248 0.0041 0.0016 -0.0580 -0.0003 0.0005 0.0002 0.0126 0.0171 0.0041 -0.0014 -0.0005 0.0025 0.0028 0.0028 -0.0166 -0.0019 ( 41.54%) -0.6445* N 8 s( 39.68%)p 1.52( 60.14%)d 0.00( 0.19%) 0.0000 0.6298 -0.0079 -0.0031 0.0002 0.5947 -0.0141 -0.0090 0.0023 0.4958 -0.0115 -0.0081 0.0022 0.0371 -0.0007 -0.0002 0.0005 0.0327 0.0021 0.0032 -0.0004 -0.0013 0.0009 0.0061 0.0004 -0.0274 0.0010 307. (0.01117) BD*( 1) C 6 - H 7 ( 37.17%) 0.6097* C 6 s( 30.18%)p 2.31( 69.77%)d 0.00( 0.05%) -0.0003 0.5491 0.0158 0.0016 -0.0015 0.1937 -0.0061 -0.0002 -0.0020 -0.8077 -0.0037 -0.0049 0.0033 0.0882 0.0030 0.0019 -0.0001 -0.0054 -0.0052 0.0044 -0.0023 -0.0054 -0.0007 -0.0094 -0.0109 -0.0141 -0.0016 ( 62.83%) -0.7927* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0025 0.0004 -0.0057 0.0211 -0.0017 308. (0.00591) BD*( 1) N 8 - H 9 ( 29.16%) 0.5400* N 8 s( 29.67%)p 2.37( 70.21%)d 0.00( 0.12%) -0.0002 0.5447 0.0039 0.0018 -0.0001 0.1123 0.0193 -0.0060 0.0003 -0.8288 0.0189 -0.0004 0.0020 0.0429 0.0016 -0.0014 0.0001 -0.0169 0.0008 0.0023 -0.0011 -0.0003 -0.0008 -0.0203 -0.0046 -0.0221 0.0019 ( 70.84%) -0.8417* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0020 -0.0001 -0.0037 0.0203 -0.0008 309. (0.00594) BD*( 1) N 8 - H 10 ( 29.32%) 0.5414* N 8 s( 29.70%)p 2.36( 70.18%)d 0.00( 0.12%) -0.0002 0.5450 0.0040 0.0011 -0.0001 -0.7646 0.0225 -0.0014 0.0017 0.2437 0.0165 -0.0064 -0.0000 -0.2386 0.0025 -0.0002 0.0005 -0.0193 -0.0013 0.0189 -0.0003 -0.0105 0.0012 0.0109 0.0048 -0.0154 0.0015 ( 70.68%) -0.8407* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0021 -0.0000 0.0184 -0.0064 0.0060 310. (0.05640) BD*( 1) N 14 - O 15 ( 51.21%) 0.7156* N 14 s( 34.83%)p 1.87( 65.07%)d 0.00( 0.10%) 0.0000 0.5895 -0.0283 -0.0004 -0.0004 0.5763 -0.0535 0.0008 -0.0020 0.5492 -0.0264 -0.0069 -0.0010 -0.1145 0.0117 -0.0023 0.0000 0.0255 0.0081 -0.0052 -0.0005 -0.0068 -0.0013 0.0011 -0.0001 -0.0127 -0.0043 ( 48.79%) -0.6985* O 15 s( 25.30%)p 2.93( 74.24%)d 0.02( 0.45%) 0.0000 0.5023 -0.0251 0.0058 -0.0001 -0.6124 0.0174 0.0067 -0.0002 -0.6052 0.0250 0.0056 -0.0008 0.0122 -0.0007 -0.0024 -0.0001 0.0582 0.0042 -0.0043 -0.0005 -0.0053 -0.0004 -0.0001 -0.0004 -0.0329 -0.0021 311. (0.05669) BD*( 1) N 14 - O 16 ( 51.19%) 0.7155* N 14 s( 34.62%)p 1.89( 65.28%)d 0.00( 0.10%) -0.0000 -0.5877 0.0292 0.0010 0.0005 -0.0986 0.0249 -0.0046 0.0008 0.7759 -0.0535 -0.0047 -0.0021 0.1932 -0.0142 0.0023 -0.0001 0.0075 0.0013 0.0014 -0.0004 -0.0104 -0.0023 0.0247 0.0076 0.0111 0.0042 ( 48.81%) -0.6986* O 16 s( 25.37%)p 2.92( 74.17%)d 0.02( 0.45%) -0.0000 -0.5030 0.0255 -0.0054 0.0001 0.0981 0.0019 -0.0016 -0.0004 -0.8519 0.0303 0.0084 -0.0007 -0.0734 0.0028 0.0026 0.0000 0.0126 0.0005 0.0010 0.0001 -0.0143 -0.0011 0.0562 0.0040 0.0315 0.0020 312. (0.58313) BD*( 2) N 14 - O 16 ( 59.24%) 0.7697* N 14 s( 0.21%)p99.99( 99.58%)d 0.99( 0.21%) -0.0000 0.0461 -0.0038 -0.0000 -0.0001 0.2929 0.0060 0.0035 0.0010 -0.1615 -0.0013 -0.0041 0.0002 0.9394 0.0332 0.0172 0.0040 -0.0125 0.0007 -0.0019 0.0017 -0.0417 0.0004 -0.0085 0.0011 -0.0115 -0.0007 ( 40.76%) -0.6385* O 16 s( 0.11%)p99.99( 99.55%)d 3.10( 0.34%) -0.0000 0.0331 -0.0015 -0.0001 -0.0001 0.2586 -0.0032 0.0026 -0.0002 -0.0727 -0.0006 -0.0024 0.0002 0.9608 -0.0102 0.0105 -0.0014 0.0154 0.0003 -0.0081 0.0008 0.0534 0.0012 0.0007 0.0002 0.0158 -0.0004 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 101.8 101.0 107.0 100.6 5.2 79.8 280.6 1.6 2. BD ( 1) C 1 - C 6 97.4 222.9 102.1 222.9 4.7 84.4 43.9 2.1 3. BD ( 1) C 1 - N 14 108.5 341.1 111.7 340.3 3.3 72.5 161.2 1.0 5. BD ( 1) C 2 - C 3 100.3 163.9 98.1 165.6 2.8 77.5 342.3 2.7 6. BD ( 2) C 2 - C 3 100.3 163.9 168.9 312.8 89.2 167.3 324.4 88.3 8. BD ( 1) C 3 - C 4 93.0 223.5 91.5 225.6 2.5 85.4 40.4 3.5 10. BD ( 1) C 4 - C 5 82.1 278.6 80.4 280.6 2.7 96.5 99.5 1.6 11. BD ( 1) C 4 - H 11 103.0 161.6 102.9 162.8 1.1 -- -- -- 12. BD ( 1) C 5 - C 6 80.2 342.8 78.3 341.8 2.2 98.1 161.8 1.9 13. BD ( 2) C 5 - C 6 80.2 342.8 168.8 332.0 88.7 170.7 343.9 89.5 14. BD ( 1) C 5 - N 8 93.1 219.9 94.2 220.3 1.2 -- -- -- 15. BD ( 1) C 6 - H 7 84.9 284.3 83.6 282.8 1.9 -- -- -- 18. BD ( 1) N 14 - O 15 95.1 46.1 98.2 44.6 3.4 89.4 224.4 4.8 19. BD ( 1) N 14 - O 16 98.8 275.4 104.1 276.2 5.4 85.3 96.9 4.3 20. BD ( 2) N 14 - O 16 98.8 275.4 19.2 331.2 87.8 15.6 343.7 87.2 31. LP*( 1) C 4 -- -- 166.4 328.3 -- -- -- -- 32. LP ( 1) N 8 -- -- 13.3 159.7 -- -- -- -- 33. LP ( 1) O 15 -- -- 93.5 53.0 -- -- -- -- 34. LP ( 2) O 15 -- -- 106.7 316.1 -- -- -- -- 35. LP ( 3) O 15 -- -- 16.3 322.9 -- -- -- -- 36. LP ( 1) O 16 -- -- 97.1 268.1 -- -- -- -- 37. LP ( 2) O 16 -- -- 104.8 6.0 -- -- -- -- 295. BD*( 1) C 1 - N 14 108.5 341.1 111.7 340.3 3.3 72.5 161.2 1.0 298. BD*( 2) C 2 - C 3 100.3 163.9 168.9 312.8 89.2 167.3 324.4 88.3 305. BD*( 2) C 5 - C 6 80.2 342.8 168.8 332.0 88.7 170.7 343.9 89.5 312. BD*( 2) N 14 - O 16 98.8 275.4 19.2 331.2 87.8 15.6 343.7 87.2 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 / 82. RY*( 1) C 3 1.42 1.92 0.047 1. BD ( 1) C 1 - C 2 / 83. RY*( 2) C 3 1.58 1.95 0.050 1. BD ( 1) C 1 - C 2 /148. RY*( 1) C 6 0.57 1.90 0.030 1. BD ( 1) C 1 - C 2 /222. RY*( 1) N 14 0.64 1.74 0.030 1. BD ( 1) C 1 - C 2 /294. BD*( 1) C 1 - C 6 1.98 1.13 0.042 1. BD ( 1) C 1 - C 2 /296. BD*( 1) C 1 - H 17 0.73 1.02 0.024 1. BD ( 1) C 1 - C 2 /297. BD*( 1) C 2 - C 3 1.35 1.28 0.037 1. BD ( 1) C 1 - C 2 /301. BD*( 1) C 3 - H 12 2.72 1.13 0.050 1. BD ( 1) C 1 - C 2 /307. BD*( 1) C 6 - H 7 1.65 1.12 0.039 1. BD ( 1) C 1 - C 2 /311. BD*( 1) N 14 - O 16 1.15 1.16 0.033 2. BD ( 1) C 1 - C 6 / 60. RY*( 1) C 2 0.87 1.92 0.037 2. BD ( 1) C 1 - C 6 /126. RY*( 1) C 5 2.21 2.10 0.061 2. BD ( 1) C 1 - C 6 /222. RY*( 1) N 14 0.77 1.74 0.033 2. BD ( 1) C 1 - C 6 /293. BD*( 1) C 1 - C 2 2.09 1.13 0.043 2. BD ( 1) C 1 - C 6 /296. BD*( 1) C 1 - H 17 0.78 1.02 0.025 2. BD ( 1) C 1 - C 6 /299. BD*( 1) C 2 - H 13 1.66 1.14 0.039 2. BD ( 1) C 1 - C 6 /304. BD*( 1) C 5 - C 6 1.54 1.25 0.039 2. BD ( 1) C 1 - C 6 /306. BD*( 1) C 5 - N 8 4.15 1.18 0.062 2. BD ( 1) C 1 - C 6 /307. BD*( 1) C 6 - H 7 0.51 1.13 0.021 2. BD ( 1) C 1 - C 6 /310. BD*( 1) N 14 - O 15 1.24 1.17 0.034 3. BD ( 1) C 1 - N 14 /244. RY*( 1) O 15 1.97 1.57 0.050 3. BD ( 1) C 1 - N 14 /266. RY*( 1) O 16 1.94 1.57 0.050 3. BD ( 1) C 1 - N 14 /295. BD*( 1) C 1 - N 14 0.82 0.87 0.025 3. BD ( 1) C 1 - N 14 /297. BD*( 1) C 2 - C 3 1.01 1.29 0.033 3. BD ( 1) C 1 - N 14 /298. BD*( 2) C 2 - C 3 0.94 0.74 0.024 3. BD ( 1) C 1 - N 14 /304. BD*( 1) C 5 - C 6 1.08 1.27 0.033 3. BD ( 1) C 1 - N 14 /305. BD*( 2) C 5 - C 6 0.77 0.73 0.022 4. BD ( 1) C 1 - H 17 / 61. RY*( 2) C 2 0.61 1.36 0.027 4. BD ( 1) C 1 - H 17 /227. RY*( 6) N 14 0.65 1.36 0.028 4. BD ( 1) C 1 - H 17 /293. BD*( 1) C 1 - C 2 0.51 0.94 0.020 4. BD ( 1) C 1 - H 17 /294. BD*( 1) C 1 - C 6 0.53 0.95 0.021 4. BD ( 1) C 1 - H 17 /296. BD*( 1) C 1 - H 17 1.26 0.84 0.030 4. BD ( 1) C 1 - H 17 /297. BD*( 1) C 2 - C 3 0.57 1.09 0.023 4. BD ( 1) C 1 - H 17 /298. BD*( 2) C 2 - C 3 9.20 0.53 0.063 4. BD ( 1) C 1 - H 17 /304. BD*( 1) C 5 - C 6 0.53 1.06 0.022 4. BD ( 1) C 1 - H 17 /305. BD*( 2) C 5 - C 6 8.04 0.52 0.060 4. BD ( 1) C 1 - H 17 /312. BD*( 2) N 14 - O 16 4.99 0.40 0.045 5. BD ( 1) C 2 - C 3 / 38. RY*( 1) C 1 1.50 1.68 0.045 5. BD ( 1) C 2 - C 3 / 39. RY*( 2) C 1 0.76 1.65 0.032 5. BD ( 1) C 2 - C 3 /104. RY*( 1) C 4 1.02 1.96 0.040 5. BD ( 1) C 2 - C 3 /105. RY*( 2) C 4 1.74 1.88 0.051 5. BD ( 1) C 2 - C 3 /293. BD*( 1) C 1 - C 2 1.36 1.18 0.036 5. BD ( 1) C 2 - C 3 /295. BD*( 1) C 1 - N 14 2.08 0.90 0.040 5. BD ( 1) C 2 - C 3 /299. BD*( 1) C 2 - H 13 0.99 1.18 0.031 5. BD ( 1) C 2 - C 3 /300. BD*( 1) C 3 - C 4 2.51 1.28 0.051 5. BD ( 1) C 2 - C 3 /301. BD*( 1) C 3 - H 12 1.19 1.18 0.033 5. BD ( 1) C 2 - C 3 /303. BD*( 1) C 4 - H 11 1.87 1.16 0.042 6. BD ( 2) C 2 - C 3 / 31. LP*( 1) C 4 68.83 0.14 0.099 6. BD ( 2) C 2 - C 3 / 35. LP ( 3) O 15 0.69 0.01 0.004 6. BD ( 2) C 2 - C 3 /295. BD*( 1) C 1 - N 14 3.01 0.43 0.034 6. BD ( 2) C 2 - C 3 /296. BD*( 1) C 1 - H 17 2.73 0.60 0.040 6. BD ( 2) C 2 - C 3 /298. BD*( 2) C 2 - C 3 1.37 0.30 0.019 7. BD ( 1) C 2 - H 13 / 39. RY*( 2) C 1 1.33 1.44 0.039 7. BD ( 1) C 2 - H 13 / 82. RY*( 1) C 3 1.49 1.76 0.046 7. BD ( 1) C 2 - H 13 / 84. RY*( 3) C 3 0.59 2.31 0.033 7. BD ( 1) C 2 - H 13 /294. BD*( 1) C 1 - C 6 3.38 0.97 0.051 7. BD ( 1) C 2 - H 13 /295. BD*( 1) C 1 - N 14 0.91 0.69 0.023 7. BD ( 1) C 2 - H 13 /297. BD*( 1) C 2 - C 3 0.85 1.11 0.028 7. BD ( 1) C 2 - H 13 /300. BD*( 1) C 3 - C 4 4.14 1.07 0.060 7. BD ( 1) C 2 - H 13 /301. BD*( 1) C 3 - H 12 0.68 0.97 0.023 8. BD ( 1) C 3 - C 4 / 60. RY*( 1) C 2 0.83 1.95 0.036 8. BD ( 1) C 3 - C 4 / 61. RY*( 2) C 2 1.62 1.58 0.045 8. BD ( 1) C 3 - C 4 / 62. RY*( 3) C 2 0.87 1.61 0.033 8. BD ( 1) C 3 - C 4 /126. RY*( 1) C 5 1.31 2.13 0.047 8. BD ( 1) C 3 - C 4 /127. RY*( 2) C 5 1.35 1.97 0.046 8. BD ( 1) C 3 - C 4 /297. BD*( 1) C 2 - C 3 2.67 1.31 0.053 8. BD ( 1) C 3 - C 4 /299. BD*( 1) C 2 - H 13 2.49 1.17 0.048 8. BD ( 1) C 3 - C 4 /301. BD*( 1) C 3 - H 12 0.81 1.16 0.027 8. BD ( 1) C 3 - C 4 /302. BD*( 1) C 4 - C 5 1.59 1.22 0.039 8. BD ( 1) C 3 - C 4 /303. BD*( 1) C 4 - H 11 0.64 1.15 0.024 8. BD ( 1) C 3 - C 4 /306. BD*( 1) C 5 - N 8 3.07 1.20 0.054 9. BD ( 1) C 3 - H 12 / 60. RY*( 1) C 2 1.69 1.74 0.049 9. BD ( 1) C 3 - H 12 /104. RY*( 1) C 4 1.48 1.74 0.046 9. BD ( 1) C 3 - H 12 /107. RY*( 4) C 4 0.58 2.07 0.031 9. BD ( 1) C 3 - H 12 /293. BD*( 1) C 1 - C 2 4.10 0.95 0.056 9. BD ( 1) C 3 - H 12 /297. BD*( 1) C 2 - C 3 0.99 1.10 0.029 9. BD ( 1) C 3 - H 12 /300. BD*( 1) C 3 - C 4 0.58 1.05 0.022 9. BD ( 1) C 3 - H 12 /302. BD*( 1) C 4 - C 5 3.97 1.02 0.057 9. BD ( 1) C 3 - H 12 /303. BD*( 1) C 4 - H 11 0.63 0.94 0.022 10. BD ( 1) C 4 - C 5 / 82. RY*( 1) C 3 1.46 1.94 0.048 10. BD ( 1) C 4 - C 5 / 83. RY*( 2) C 3 1.64 1.97 0.051 10. BD ( 1) C 4 - C 5 /148. RY*( 1) C 6 1.48 1.92 0.048 10. BD ( 1) C 4 - C 5 /176. RY*( 2) N 8 0.95 2.01 0.039 10. BD ( 1) C 4 - C 5 /300. BD*( 1) C 3 - C 4 1.56 1.25 0.039 10. BD ( 1) C 4 - C 5 /301. BD*( 1) C 3 - H 12 1.73 1.15 0.040 10. BD ( 1) C 4 - C 5 /304. BD*( 1) C 5 - C 6 3.12 1.27 0.056 10. BD ( 1) C 4 - C 5 /306. BD*( 1) C 5 - N 8 1.49 1.19 0.038 10. BD ( 1) C 4 - C 5 /307. BD*( 1) C 6 - H 7 2.38 1.14 0.047 10. BD ( 1) C 4 - C 5 /308. BD*( 1) N 8 - H 9 2.26 1.15 0.046 11. BD ( 1) C 4 - H 11 / 82. RY*( 1) C 3 1.42 1.76 0.045 11. BD ( 1) C 4 - H 11 /127. RY*( 2) C 5 1.27 1.78 0.043 11. BD ( 1) C 4 - H 11 /297. BD*( 1) C 2 - C 3 3.99 1.12 0.060 11. BD ( 1) C 4 - H 11 /301. BD*( 1) C 3 - H 12 0.70 0.97 0.023 11. BD ( 1) C 4 - H 11 /304. BD*( 1) C 5 - C 6 3.98 1.09 0.059 11. BD ( 1) C 4 - H 11 /306. BD*( 1) C 5 - N 8 0.80 1.02 0.026 12. BD ( 1) C 5 - C 6 / 38. RY*( 1) C 1 1.11 1.67 0.039 12. BD ( 1) C 5 - C 6 / 39. RY*( 2) C 1 1.31 1.64 0.042 12. BD ( 1) C 5 - C 6 /104. RY*( 1) C 4 1.44 1.95 0.047 12. BD ( 1) C 5 - C 6 /176. RY*( 2) N 8 0.86 2.03 0.038 12. BD ( 1) C 5 - C 6 /294. BD*( 1) C 1 - C 6 1.47 1.17 0.037 12. BD ( 1) C 5 - C 6 /295. BD*( 1) C 1 - N 14 1.78 0.89 0.037 12. BD ( 1) C 5 - C 6 /302. BD*( 1) C 4 - C 5 3.03 1.23 0.055 12. BD ( 1) C 5 - C 6 /303. BD*( 1) C 4 - H 11 1.69 1.16 0.040 12. BD ( 1) C 5 - C 6 /306. BD*( 1) C 5 - N 8 2.23 1.21 0.047 12. BD ( 1) C 5 - C 6 /307. BD*( 1) C 6 - H 7 0.95 1.16 0.030 12. BD ( 1) C 5 - C 6 /309. BD*( 1) N 8 - H 10 2.09 1.17 0.044 13. BD ( 2) C 5 - C 6 / 31. LP*( 1) C 4 64.23 0.14 0.094 13. BD ( 2) C 5 - C 6 /175. RY*( 1) N 8 2.08 0.87 0.043 13. BD ( 2) C 5 - C 6 /295. BD*( 1) C 1 - N 14 3.20 0.43 0.035 13. BD ( 2) C 5 - C 6 /296. BD*( 1) C 1 - H 17 3.14 0.60 0.043 14. BD ( 1) C 5 - N 8 /104. RY*( 1) C 4 0.66 2.06 0.033 14. BD ( 1) C 5 - N 8 /148. RY*( 1) C 6 0.65 2.05 0.033 14. BD ( 1) C 5 - N 8 /294. BD*( 1) C 1 - C 6 1.35 1.28 0.037 14. BD ( 1) C 5 - N 8 /300. BD*( 1) C 3 - C 4 1.23 1.38 0.037 14. BD ( 1) C 5 - N 8 /302. BD*( 1) C 4 - C 5 1.73 1.34 0.043 14. BD ( 1) C 5 - N 8 /304. BD*( 1) C 5 - C 6 2.50 1.40 0.053 15. BD ( 1) C 6 - H 7 / 39. RY*( 2) C 1 1.09 1.44 0.036 15. BD ( 1) C 6 - H 7 /127. RY*( 2) C 5 1.49 1.78 0.046 15. BD ( 1) C 6 - H 7 /130. RY*( 5) C 5 0.82 3.38 0.047 15. BD ( 1) C 6 - H 7 /293. BD*( 1) C 1 - C 2 3.55 0.96 0.052 15. BD ( 1) C 6 - H 7 /295. BD*( 1) C 1 - N 14 1.00 0.69 0.024 15. BD ( 1) C 6 - H 7 /302. BD*( 1) C 4 - C 5 4.38 1.03 0.060 15. BD ( 1) C 6 - H 7 /304. BD*( 1) C 5 - C 6 0.67 1.09 0.024 15. BD ( 1) C 6 - H 7 /306. BD*( 1) C 5 - N 8 0.71 1.01 0.024 16. BD ( 1) N 8 - H 9 /126. RY*( 1) C 5 1.38 2.05 0.048 16. BD ( 1) N 8 - H 9 /127. RY*( 2) C 5 1.14 1.89 0.041 16. BD ( 1) N 8 - H 9 /129. RY*( 4) C 5 0.53 2.90 0.035 16. BD ( 1) N 8 - H 9 /302. BD*( 1) C 4 - C 5 4.93 1.14 0.067 17. BD ( 1) N 8 - H 10 /126. RY*( 1) C 5 2.08 2.05 0.058 17. BD ( 1) N 8 - H 10 /129. RY*( 4) C 5 0.66 2.90 0.039 17. BD ( 1) N 8 - H 10 /304. BD*( 1) C 5 - C 6 4.65 1.20 0.067 18. BD ( 1) N 14 - O 15 / 35. LP ( 3) O 15 0.66 0.85 0.039 18. BD ( 1) N 14 - O 15 / 38. RY*( 1) C 1 1.20 2.04 0.044 18. BD ( 1) N 14 - O 15 /222. RY*( 1) N 14 0.79 2.15 0.037 19. BD ( 1) N 14 - O 16 / 38. RY*( 1) C 1 1.04 2.04 0.041 19. BD ( 1) N 14 - O 16 /222. RY*( 1) N 14 0.78 2.15 0.037 20. BD ( 2) N 14 - O 16 / 35. LP ( 3) O 15 13.45 0.19 0.083 20. BD ( 2) N 14 - O 16 /245. RY*( 2) O 15 1.35 1.42 0.039 20. BD ( 2) N 14 - O 16 /296. BD*( 1) C 1 - H 17 0.97 0.78 0.025 20. BD ( 2) N 14 - O 16 /312. BD*( 2) N 14 - O 16 6.95 0.34 0.051 21. CR ( 1) C 1 / 61. RY*( 2) C 2 0.90 10.96 0.089 21. CR ( 1) C 1 /288. RY*( 1) H 17 0.54 11.12 0.069 21. CR ( 1) C 1 /295. BD*( 1) C 1 - N 14 1.20 10.27 0.104 21. CR ( 1) C 1 /296. BD*( 1) C 1 - H 17 0.73 10.44 0.078 22. CR ( 1) C 2 / 38. RY*( 1) C 1 1.16 11.01 0.101 22. CR ( 1) C 2 / 83. RY*( 2) C 3 1.60 11.33 0.120 22. CR ( 1) C 2 /217. RY*( 1) H 13 0.60 11.43 0.074 22. CR ( 1) C 2 /300. BD*( 1) C 3 - C 4 0.76 10.61 0.080 23. CR ( 1) C 3 / 60. RY*( 1) C 2 0.66 11.27 0.077 23. CR ( 1) C 3 / 61. RY*( 2) C 2 0.87 10.90 0.087 23. CR ( 1) C 3 / 62. RY*( 3) C 2 0.54 10.93 0.068 23. CR ( 1) C 3 /105. RY*( 2) C 4 1.01 11.19 0.095 23. CR ( 1) C 3 /293. BD*( 1) C 1 - C 2 0.61 10.48 0.072 23. CR ( 1) C 3 /302. BD*( 1) C 4 - C 5 0.68 10.55 0.076 24. CR ( 1) C 4 / 83. RY*( 2) C 3 1.63 11.34 0.121 24. CR ( 1) C 4 /126. RY*( 1) C 5 1.85 11.49 0.130 24. CR ( 1) C 4 /297. BD*( 1) C 2 - C 3 0.68 10.67 0.076 24. CR ( 1) C 4 /304. BD*( 1) C 5 - C 6 0.63 10.64 0.073 24. CR ( 1) C 4 /306. BD*( 1) C 5 - N 8 0.53 10.56 0.067 25. CR ( 1) C 5 /105. RY*( 2) C 4 1.41 11.24 0.112 25. CR ( 1) C 5 /149. RY*( 2) C 6 0.96 10.95 0.092 25. CR ( 1) C 5 /150. RY*( 3) C 6 0.71 10.99 0.079 25. CR ( 1) C 5 /294. BD*( 1) C 1 - C 6 0.55 10.54 0.068 25. CR ( 1) C 5 /300. BD*( 1) C 3 - C 4 0.55 10.63 0.068 25. CR ( 1) C 5 /304. BD*( 1) C 5 - C 6 0.69 10.66 0.077 26. CR ( 1) C 6 / 38. RY*( 1) C 1 1.54 11.00 0.116 26. CR ( 1) C 6 /126. RY*( 1) C 5 1.49 11.47 0.117 26. CR ( 1) C 6 /127. RY*( 2) C 5 0.88 11.32 0.089 26. CR ( 1) C 6 /170. RY*( 1) H 7 0.55 11.35 0.070 26. CR ( 1) C 6 /302. BD*( 1) C 4 - C 5 0.75 10.56 0.080 26. CR ( 1) C 6 /306. BD*( 1) C 5 - N 8 0.75 10.55 0.080 27. CR ( 1) N 8 /127. RY*( 2) C 5 2.86 15.39 0.188 27. CR ( 1) N 8 /129. RY*( 4) C 5 0.54 16.40 0.084 27. CR ( 1) N 8 /198. RY*( 2) H 9 0.75 15.76 0.097 27. CR ( 1) N 8 /203. RY*( 2) H 10 0.74 15.70 0.096 27. CR ( 1) N 8 /302. BD*( 1) C 4 - C 5 0.63 14.64 0.086 27. CR ( 1) N 8 /304. BD*( 1) C 5 - C 6 0.68 14.70 0.090 28. CR ( 1) N 14 / 39. RY*( 2) C 1 0.72 15.30 0.094 29. CR ( 1) O 15 /222. RY*( 1) N 14 3.36 19.97 0.232 29. CR ( 1) O 15 /223. RY*( 2) N 14 0.73 20.23 0.109 29. CR ( 1) O 15 /225. RY*( 4) N 14 0.56 20.67 0.096 29. CR ( 1) O 15 /295. BD*( 1) C 1 - N 14 0.79 19.08 0.115 29. CR ( 1) O 15 /311. BD*( 1) N 14 - O 16 0.98 19.39 0.125 30. CR ( 1) O 16 /222. RY*( 1) N 14 3.35 19.97 0.232 30. CR ( 1) O 16 /223. RY*( 2) N 14 0.75 20.23 0.110 30. CR ( 1) O 16 /225. RY*( 4) N 14 0.57 20.67 0.097 30. CR ( 1) O 16 /295. BD*( 1) C 1 - N 14 0.79 19.08 0.115 30. CR ( 1) O 16 /310. BD*( 1) N 14 - O 15 0.96 19.39 0.123 31. LP*( 1) C 4 / 87. RY*( 6) C 3 1.32 0.72 0.044 31. LP*( 1) C 4 /112. RY*( 9) C 4 0.55 1.88 0.046 31. LP*( 1) C 4 /133. RY*( 8) C 5 0.50 1.65 0.041 31. LP*( 1) C 4 /298. BD*( 2) C 2 - C 3 35.65 0.15 0.097 31. LP*( 1) C 4 /305. BD*( 2) C 5 - C 6 38.69 0.15 0.093 32. LP ( 1) N 8 / 31. LP*( 1) C 4 1.34 0.11 0.013 32. LP ( 1) N 8 /128. RY*( 3) C 5 1.62 2.21 0.057 32. LP ( 1) N 8 /197. RY*( 1) H 9 0.82 2.18 0.040 32. LP ( 1) N 8 /202. RY*( 1) H 10 0.83 2.18 0.041 32. LP ( 1) N 8 /305. BD*( 2) C 5 - C 6 49.42 0.26 0.102 33. LP ( 1) O 15 /222. RY*( 1) N 14 7.44 1.83 0.104 33. LP ( 1) O 15 /223. RY*( 2) N 14 0.56 2.09 0.031 33. LP ( 1) O 15 /225. RY*( 4) N 14 1.99 2.53 0.064 33. LP ( 1) O 15 /226. RY*( 5) N 14 0.60 3.20 0.039 33. LP ( 1) O 15 /295. BD*( 1) C 1 - N 14 2.61 0.94 0.046 33. LP ( 1) O 15 /311. BD*( 1) N 14 - O 16 4.63 1.25 0.069 34. LP ( 2) O 15 /223. RY*( 2) N 14 1.88 1.58 0.050 34. LP ( 2) O 15 /226. RY*( 5) N 14 0.85 2.70 0.044 34. LP ( 2) O 15 /294. BD*( 1) C 1 - C 6 0.66 0.72 0.020 34. LP ( 2) O 15 /295. BD*( 1) C 1 - N 14 22.26 0.43 0.088 34. LP ( 2) O 15 /311. BD*( 1) N 14 - O 16 18.47 0.75 0.107 35. LP ( 3) O 15 /224. RY*( 3) N 14 2.99 2.18 0.085 35. LP ( 3) O 15 /245. RY*( 2) O 15 0.73 1.23 0.032 35. LP ( 3) O 15 /310. BD*( 1) N 14 - O 15 1.25 0.73 0.031 35. LP ( 3) O 15 /312. BD*( 2) N 14 - O 16 181.69 0.15 0.148 36. LP ( 1) O 16 /222. RY*( 1) N 14 7.43 1.83 0.104 36. LP ( 1) O 16 /223. RY*( 2) N 14 0.56 2.09 0.031 36. LP ( 1) O 16 /225. RY*( 4) N 14 1.90 2.53 0.062 36. LP ( 1) O 16 /226. RY*( 5) N 14 0.74 3.20 0.044 36. LP ( 1) O 16 /295. BD*( 1) C 1 - N 14 2.59 0.94 0.046 36. LP ( 1) O 16 /310. BD*( 1) N 14 - O 15 4.60 1.25 0.068 37. LP ( 2) O 16 /223. RY*( 2) N 14 1.79 1.58 0.049 37. LP ( 2) O 16 /225. RY*( 4) N 14 0.54 2.02 0.031 37. LP ( 2) O 16 /226. RY*( 5) N 14 0.82 2.70 0.044 37. LP ( 2) O 16 /293. BD*( 1) C 1 - C 2 0.55 0.71 0.018 37. LP ( 2) O 16 /295. BD*( 1) C 1 - N 14 22.49 0.43 0.089 37. LP ( 2) O 16 /310. BD*( 1) N 14 - O 15 18.43 0.75 0.107 295. BD*( 1) C 1 - N 14 / 40. RY*( 3) C 1 0.89 1.33 0.102 295. BD*( 1) C 1 - N 14 /225. RY*( 4) N 14 0.56 1.59 0.088 295. BD*( 1) C 1 - N 14 /228. RY*( 7) N 14 1.60 1.46 0.144 295. BD*( 1) C 1 - N 14 /296. BD*( 1) C 1 - H 17 1.07 0.17 0.039 295. BD*( 1) C 1 - N 14 /297. BD*( 1) C 2 - C 3 0.67 0.43 0.049 295. BD*( 1) C 1 - N 14 /299. BD*( 1) C 2 - H 13 0.57 0.29 0.037 295. BD*( 1) C 1 - N 14 /304. BD*( 1) C 5 - C 6 0.82 0.40 0.051 295. BD*( 1) C 1 - N 14 /307. BD*( 1) C 6 - H 7 0.62 0.27 0.038 298. BD*( 2) C 2 - C 3 / 87. RY*( 6) C 3 0.87 0.57 0.073 298. BD*( 2) C 2 - C 3 /295. BD*( 1) C 1 - N 14 2.07 0.13 0.037 298. BD*( 2) C 2 - C 3 /296. BD*( 1) C 1 - H 17 0.73 0.30 0.047 305. BD*( 2) C 5 - C 6 /175. RY*( 1) N 8 0.73 0.58 0.050 305. BD*( 2) C 5 - C 6 /295. BD*( 1) C 1 - N 14 2.61 0.14 0.036 305. BD*( 2) C 5 - C 6 /296. BD*( 1) C 1 - H 17 1.43 0.31 0.050 312. BD*( 2) N 14 - O 16 /224. RY*( 3) N 14 2.62 2.03 0.120 312. BD*( 2) N 14 - O 16 /245. RY*( 2) O 15 1.09 1.08 0.057 312. BD*( 2) N 14 - O 16 /267. RY*( 2) O 16 2.49 1.06 0.085 312. BD*( 2) N 14 - O 16 /282. RY*( 17) O 16 0.54 2.15 0.056 312. BD*( 2) N 14 - O 16 /296. BD*( 1) C 1 - H 17 0.91 0.44 0.033 312. BD*( 2) N 14 - O 16 /311. BD*( 1) N 14 - O 16 0.88 0.58 0.036 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H7N2O2) 1. BD ( 1) C 1 - C 2 1.97397 -0.89140 301(v),294(g),307(v),83(v) 82(v),297(g),311(v),296(g) 222(v),148(v),312(v) 2. BD ( 1) C 1 - C 6 1.97559 -0.89258 306(v),126(v),293(g),299(v) 304(g),310(v),60(v),296(g) 222(v),307(g) 3. BD ( 1) C 1 - N 14 1.95956 -0.90997 244(v),266(v),304(v),297(v) 298(v),295(g),305(v) 4. BD ( 1) C 1 - H 17 1.84750 -0.70561 298(v),305(v),312(v),296(g) 227(v),61(v),297(v),294(g) 304(v),293(g) 5. BD ( 1) C 2 - C 3 1.97989 -0.93783 300(g),295(v),303(v),105(v) 38(v),293(g),301(g),104(v) 299(g),39(v) 6. BD ( 2) C 2 - C 3 1.63079 -0.47010 31(v),295(v),296(v),298(g) 35(r) 7. BD ( 1) C 2 - H 13 1.97612 -0.72992 300(v),294(v),82(v),39(v) 295(v),297(g),301(v),84(v) 8. BD ( 1) C 3 - C 4 1.98166 -0.92106 306(v),297(g),299(v),61(v) 302(g),127(v),126(v),62(v) 60(v),301(g),303(g) 9. BD ( 1) C 3 - H 12 1.97568 -0.71581 293(v),302(v),60(v),104(v) 297(g),303(v),300(g),107(v) 10. BD ( 1) C 4 - C 5 1.97589 -0.90897 304(g),307(v),308(v),301(v) 83(v),300(g),306(g),148(v) 82(v),176(v) 11. BD ( 1) C 4 - H 11 1.97915 -0.73309 297(v),304(v),82(v),127(v) 306(v),301(v) 12. BD ( 1) C 5 - C 6 1.97432 -0.92968 302(g),306(g),309(v),295(v) 303(v),294(g),104(v),39(v) 38(v),307(g),176(v) 13. BD ( 2) C 5 - C 6 1.58680 -0.47010 31(v),296(v),295(v),175(v) 14. BD ( 1) C 5 - N 8 1.99081 -1.03906 304(g),302(g),294(v),300(v) 104(v),148(v) 15. BD ( 1) C 6 - H 7 1.97480 -0.72728 302(v),293(v),127(v),39(v) 295(v),130(v),306(v),304(g) 16. BD ( 1) N 8 - H 9 1.98847 -0.84175 302(v),126(v),127(v),129(v) 17. BD ( 1) N 8 - H 10 1.98868 -0.84338 304(v),126(v),129(v) 18. BD ( 1) N 14 - O 15 1.99416 -1.30286 35(g),38(v),222(g) 19. BD ( 1) N 14 - O 16 1.99463 -1.30295 38(v),222(g) 20. BD ( 2) N 14 - O 16 1.99279 -0.64532 35(v),312(g),245(v),296(v) 21. CR ( 1) C 1 1.99891 -10.31009 295(g),61(v),296(g),288(v) 22. CR ( 1) C 2 1.99911 -10.26946 83(v),38(v),300(v),217(v) 23. CR ( 1) C 3 1.99914 -10.24675 105(v),61(v),302(v),60(v) 293(v),62(v) 24. CR ( 1) C 4 1.99911 -10.28084 126(v),83(v),297(v),304(v) 306(v) 25. CR ( 1) C 5 1.99903 -10.29722 105(v),149(v),150(v),304(g) 294(v),300(v) 26. CR ( 1) C 6 1.99903 -10.26413 38(v),126(v),127(v),302(v) 306(v),170(v) 27. CR ( 1) N 8 1.99938 -14.34130 127(v),198(v),203(v),304(v) 302(v),129(v) 28. CR ( 1) N 14 1.99956 -14.59455 39(v) 29. CR ( 1) O 15 1.99978 -19.12002 222(v),311(v),295(v),223(v) 225(v) 30. CR ( 1) O 16 1.99978 -19.12078 222(v),310(v),295(v),223(v) 225(v) 31. LP*( 1) C 4 0.78195 -0.32873 298(v),305(v),87(v),112(g) 133(v) 32. LP ( 1) N 8 1.75386 -0.43967 305(v),128(v),31(r),202(v) 197(v) 33. LP ( 1) O 15 1.97740 -0.97874 222(v),311(v),295(v),225(v) 35(g),226(v),223(v) 34. LP ( 2) O 15 1.85117 -0.47375 295(v),311(v),223(v),226(v) 294(r) 35. LP ( 3) O 15 1.41942 -0.45784 312(v),224(v),310(g),245(g) 36. LP ( 1) O 16 1.97746 -0.97904 222(v),310(v),295(v),225(v) 226(v),223(v) 37. LP ( 2) O 16 1.85237 -0.47441 295(v),310(v),223(v),226(v) 35(r),293(r),225(v) 38. RY*( 1) C 1 0.00768 0.73969 39. RY*( 2) C 1 0.00574 0.71027 40. RY*( 3) C 1 0.00184 1.28523 41. RY*( 4) C 1 0.00129 1.07262 42. RY*( 5) C 1 0.00086 1.00487 43. RY*( 6) C 1 0.00061 1.18549 44. RY*( 7) C 1 0.00046 1.36755 45. RY*( 8) C 1 0.00041 2.58003 46. RY*( 9) C 1 0.00039 1.81067 47. RY*( 10) C 1 0.00022 2.72579 48. RY*( 11) C 1 0.00014 1.00131 49. RY*( 12) C 1 0.00011 2.33704 50. RY*( 13) C 1 0.00007 1.18104 51. RY*( 14) C 1 0.00008 2.27968 52. RY*( 15) C 1 0.00003 3.20430 53. RY*( 16) C 1 0.00002 2.41248 54. RY*( 17) C 1 0.00002 2.52697 55. RY*( 18) C 1 0.00000 1.41849 56. RY*( 19) C 1 0.00000 2.45432 57. RY*( 20) C 1 0.00000 2.74545 58. RY*( 21) C 1 0.00000 20.07599 59. RY*( 22) C 1 0.00000 3.11433 60. RY*( 1) C 2 0.00519 1.02653 61. RY*( 2) C 2 0.00338 0.65418 62. RY*( 3) C 2 0.00191 0.68586 63. RY*( 4) C 2 0.00074 1.09328 64. RY*( 5) C 2 0.00060 0.92040 65. RY*( 6) C 2 0.00044 1.46295 66. RY*( 7) C 2 0.00029 1.74827 67. RY*( 8) C 2 0.00029 2.12780 68. RY*( 9) C 2 0.00016 1.84475 69. RY*( 10) C 2 0.00010 1.62214 70. RY*( 11) C 2 0.00007 1.99291 71. RY*( 12) C 2 0.00005 2.07368 72. RY*( 13) C 2 0.00005 1.99003 73. RY*( 14) C 2 0.00001 2.27532 74. RY*( 15) C 2 0.00001 2.79459 75. RY*( 16) C 2 0.00001 1.42138 76. RY*( 17) C 2 0.00001 3.13481 77. RY*( 18) C 2 0.00001 2.58099 78. RY*( 19) C 2 0.00001 1.82348 79. RY*( 20) C 2 0.00000 2.67176 80. RY*( 21) C 2 0.00000 19.40894 81. RY*( 22) C 2 0.00000 3.16108 82. RY*( 1) C 3 0.00662 1.02834 83. RY*( 2) C 3 0.00242 1.05663 84. RY*( 3) C 3 0.00065 1.58088 85. RY*( 4) C 3 0.00055 1.81354 86. RY*( 5) C 3 0.00040 1.53090 87. RY*( 6) C 3 0.00030 0.39328 88. RY*( 7) C 3 0.00023 1.57728 89. RY*( 8) C 3 0.00013 1.64416 90. RY*( 9) C 3 0.00013 1.54656 91. RY*( 10) C 3 0.00007 1.69297 92. RY*( 11) C 3 0.00005 2.48878 93. RY*( 12) C 3 0.00004 2.01022 94. RY*( 13) C 3 0.00002 3.33826 95. RY*( 14) C 3 0.00001 2.39423 96. RY*( 15) C 3 0.00002 4.94250 97. RY*( 16) C 3 0.00001 4.12190 98. RY*( 17) C 3 0.00001 2.66327 99. RY*( 18) C 3 0.00000 3.26550 100. RY*( 19) C 3 0.00000 12.62827 101. RY*( 20) C 3 0.00000 0.40256 102. RY*( 21) C 3 0.00000 2.57832 103. RY*( 22) C 3 0.00000 3.03013 104. RY*( 1) C 4 0.00590 1.01968 105. RY*( 2) C 4 0.00208 0.94478 106. RY*( 3) C 4 0.00082 1.67048 107. RY*( 4) C 4 0.00048 1.35557 108. RY*( 5) C 4 0.00037 1.99004 109. RY*( 6) C 4 0.00033 0.79264 110. RY*( 7) C 4 0.00023 1.04408 111. RY*( 8) C 4 0.00014 1.37998 112. RY*( 9) C 4 0.00012 1.54969 113. RY*( 10) C 4 0.00009 1.37822 114. RY*( 11) C 4 0.00003 3.55895 115. RY*( 12) C 4 0.00004 1.16431 116. RY*( 13) C 4 0.00003 2.53475 117. RY*( 14) C 4 0.00001 2.56279 118. RY*( 15) C 4 0.00002 4.24302 119. RY*( 16) C 4 0.00000 2.93170 120. RY*( 17) C 4 0.00000 2.43028 121. RY*( 18) C 4 0.00000 2.03215 122. RY*( 19) C 4 0.00000 1.51300 123. RY*( 20) C 4 0.00000 18.17602 124. RY*( 21) C 4 0.00000 0.76012 125. RY*( 22) C 4 0.00000 3.19701 126. RY*( 1) C 5 0.00519 1.20905 127. RY*( 2) C 5 0.00492 1.05136 128. RY*( 3) C 5 0.00200 1.77351 129. RY*( 4) C 5 0.00118 2.06059 130. RY*( 5) C 5 0.00104 2.65386 131. RY*( 6) C 5 0.00057 1.57366 132. RY*( 7) C 5 0.00032 1.51496 133. RY*( 8) C 5 0.00020 1.31638 134. RY*( 9) C 5 0.00013 2.55148 135. RY*( 10) C 5 0.00011 2.89659 136. RY*( 11) C 5 0.00009 1.71031 137. RY*( 12) C 5 0.00006 2.63811 138. RY*( 13) C 5 0.00006 2.18880 139. RY*( 14) C 5 0.00003 6.25687 140. RY*( 15) C 5 0.00002 2.64860 141. RY*( 16) C 5 0.00002 1.46174 142. RY*( 17) C 5 0.00000 11.68994 143. RY*( 18) C 5 0.00001 2.07246 144. RY*( 19) C 5 0.00001 2.53385 145. RY*( 20) C 5 0.00000 0.74856 146. RY*( 21) C 5 0.00000 2.48273 147. RY*( 22) C 5 0.00000 3.13028 148. RY*( 1) C 6 0.00436 1.01194 149. RY*( 2) C 6 0.00374 0.64932 150. RY*( 3) C 6 0.00225 0.69750 151. RY*( 4) C 6 0.00072 1.39499 152. RY*( 5) C 6 0.00056 1.00617 153. RY*( 6) C 6 0.00045 1.27220 154. RY*( 7) C 6 0.00035 1.10568 155. RY*( 8) C 6 0.00023 1.33181 156. RY*( 9) C 6 0.00019 2.62767 157. RY*( 10) C 6 0.00016 1.60074 158. RY*( 11) C 6 0.00010 1.80841 159. RY*( 12) C 6 0.00008 2.62736 160. RY*( 13) C 6 0.00006 1.99120 161. RY*( 14) C 6 0.00004 1.81297 162. RY*( 15) C 6 0.00004 1.72265 163. RY*( 16) C 6 0.00001 2.23938 164. RY*( 17) C 6 0.00000 2.64981 165. RY*( 18) C 6 0.00000 3.10469 166. RY*( 19) C 6 0.00000 20.06647 167. RY*( 20) C 6 0.00001 3.01846 168. RY*( 21) C 6 0.00000 2.64105 169. RY*( 22) C 6 0.00001 2.79876 170. RY*( 1) H 7 0.00123 1.08089 171. RY*( 2) H 7 0.00023 1.81942 172. RY*( 3) H 7 0.00015 1.94813 173. RY*( 4) H 7 0.00004 2.29841 174. RY*( 5) H 7 0.00003 2.39128 175. RY*( 1) N 8 0.00308 0.39794 176. RY*( 2) N 8 0.00193 1.10164 177. RY*( 3) N 8 0.00033 1.89907 178. RY*( 4) N 8 0.00027 1.37027 179. RY*( 5) N 8 0.00020 1.05974 180. RY*( 6) N 8 0.00007 2.05292 181. RY*( 7) N 8 0.00005 1.09709 182. RY*( 8) N 8 0.00003 0.90274 183. RY*( 9) N 8 0.00002 1.25915 184. RY*( 10) N 8 0.00000 3.06529 185. RY*( 11) N 8 0.00000 0.49093 186. RY*( 12) N 8 0.00001 0.92521 187. RY*( 13) N 8 0.00001 0.88319 188. RY*( 14) N 8 0.00000 4.74943 189. RY*( 15) N 8 0.00000 34.94417 190. RY*( 16) N 8 0.00000 4.58024 191. RY*( 17) N 8 0.00000 1.21850 192. RY*( 18) N 8 0.00000 4.49603 193. RY*( 19) N 8 0.00000 3.63666 194. RY*( 20) N 8 0.00000 4.57243 195. RY*( 21) N 8 0.00000 3.51413 196. RY*( 22) N 8 0.00000 4.66543 197. RY*( 1) H 9 0.00064 1.73866 198. RY*( 2) H 9 0.00052 1.41801 199. RY*( 3) H 9 0.00021 1.66475 200. RY*( 4) H 9 0.00009 2.15877 201. RY*( 5) H 9 0.00003 2.42760 202. RY*( 1) H 10 0.00064 1.74167 203. RY*( 2) H 10 0.00055 1.36012 204. RY*( 3) H 10 0.00021 1.65897 205. RY*( 4) H 10 0.00010 2.14650 206. RY*( 5) H 10 0.00002 2.48670 207. RY*( 1) H 11 0.00049 1.11110 208. RY*( 2) H 11 0.00016 2.03993 209. RY*( 3) H 11 0.00017 1.72689 210. RY*( 4) H 11 0.00004 2.36431 211. RY*( 5) H 11 0.00004 2.27360 212. RY*( 1) H 12 0.00045 1.09028 213. RY*( 2) H 12 0.00019 1.74752 214. RY*( 3) H 12 0.00017 1.92923 215. RY*( 4) H 12 0.00004 2.38771 216. RY*( 5) H 12 0.00003 2.37668 217. RY*( 1) H 13 0.00089 1.15896 218. RY*( 2) H 13 0.00018 1.87351 219. RY*( 3) H 13 0.00015 1.80593 220. RY*( 4) H 13 0.00004 2.34459 221. RY*( 5) H 13 0.00002 2.29127 222. RY*( 1) N 14 0.01871 0.85165 223. RY*( 2) N 14 0.00925 1.10971 224. RY*( 3) N 14 0.00729 1.72682 225. RY*( 4) N 14 0.00373 1.54696 226. RY*( 5) N 14 0.00330 2.22574 227. RY*( 6) N 14 0.00192 0.65451 228. RY*( 7) N 14 0.00056 1.41860 229. RY*( 8) N 14 0.00017 1.48315 230. RY*( 9) N 14 0.00011 1.83427 231. RY*( 10) N 14 0.00005 3.62609 232. RY*( 11) N 14 0.00003 1.80197 233. RY*( 12) N 14 0.00003 2.01614 234. RY*( 13) N 14 0.00000 33.73159 235. RY*( 14) N 14 0.00001 0.98907 236. RY*( 15) N 14 0.00000 3.75517 237. RY*( 16) N 14 0.00000 4.48061 238. RY*( 17) N 14 0.00000 3.72798 239. RY*( 18) N 14 0.00000 4.24228 240. RY*( 19) N 14 0.00000 0.45147 241. RY*( 20) N 14 0.00001 4.63403 242. RY*( 21) N 14 0.00000 3.54818 243. RY*( 22) N 14 0.00000 4.26141 244. RY*( 1) O 15 0.00330 0.65753 245. RY*( 2) O 15 0.00163 0.77196 246. RY*( 3) O 15 0.00060 0.96106 247. RY*( 4) O 15 0.00023 1.86900 248. RY*( 5) O 15 0.00014 1.04598 249. RY*( 6) O 15 0.00010 1.28618 250. RY*( 7) O 15 0.00007 2.41966 251. RY*( 8) O 15 0.00001 4.48018 252. RY*( 9) O 15 0.00002 1.36065 253. RY*( 10) O 15 0.00001 2.33752 254. RY*( 11) O 15 0.00002 0.80481 255. RY*( 12) O 15 0.00001 1.91256 256. RY*( 13) O 15 0.00002 1.75097 257. RY*( 14) O 15 0.00000 6.38457 258. RY*( 15) O 15 0.00000 49.14415 259. RY*( 16) O 15 0.00000 6.46945 260. RY*( 17) O 15 0.00001 1.61187 261. RY*( 18) O 15 0.00000 6.10997 262. RY*( 19) O 15 0.00000 4.67112 263. RY*( 20) O 15 0.00000 5.94109 264. RY*( 21) O 15 0.00000 4.49825 265. RY*( 22) O 15 0.00000 6.53764 266. RY*( 1) O 16 0.00332 0.66422 267. RY*( 2) O 16 0.00198 0.75239 268. RY*( 3) O 16 0.00063 0.95380 269. RY*( 4) O 16 0.00021 1.83546 270. RY*( 5) O 16 0.00015 1.13520 271. RY*( 6) O 16 0.00010 1.34650 272. RY*( 7) O 16 0.00006 2.31071 273. RY*( 8) O 16 0.00004 1.05579 274. RY*( 9) O 16 0.00003 1.66516 275. RY*( 10) O 16 0.00001 1.83779 276. RY*( 11) O 16 0.00000 49.26573 277. RY*( 12) O 16 0.00000 4.61156 278. RY*( 13) O 16 0.00001 0.93706 279. RY*( 14) O 16 0.00000 5.93788 280. RY*( 15) O 16 0.00001 4.25386 281. RY*( 16) O 16 0.00000 6.47315 282. RY*( 17) O 16 0.00000 1.84123 283. RY*( 18) O 16 0.00000 6.49126 284. RY*( 19) O 16 0.00001 1.66306 285. RY*( 20) O 16 0.00000 6.60953 286. RY*( 21) O 16 0.00000 4.75747 287. RY*( 22) O 16 0.00000 6.59758 288. RY*( 1) H 17 0.00109 0.81106 289. RY*( 2) H 17 0.00023 2.06254 290. RY*( 3) H 17 0.00012 2.20984 291. RY*( 4) H 17 0.00005 2.03253 292. RY*( 5) H 17 0.00004 2.14742 293. BD*( 1) C 1 - C 2 0.02120 0.23730 294. BD*( 1) C 1 - C 6 0.01778 0.24251 295. BD*( 1) C 1 - N 14 0.17776 -0.04059 228(g),298(v),305(v),296(g) 40(g),304(v),297(v),307(v) 225(g),299(v) 296. BD*( 1) C 1 - H 17 0.01596 0.13049 297. BD*( 1) C 2 - C 3 0.01418 0.38474 298. BD*( 2) C 2 - C 3 0.14492 -0.17441 31(v),305(r),295(v),87(g) 296(v) 299. BD*( 1) C 2 - H 13 0.01173 0.24541 300. BD*( 1) C 3 - C 4 0.01269 0.33772 301. BD*( 1) C 3 - H 12 0.01419 0.24058 302. BD*( 1) C 4 - C 5 0.02490 0.29980 303. BD*( 1) C 4 - H 11 0.01025 0.22713 304. BD*( 1) C 5 - C 6 0.02145 0.35804 305. BD*( 2) C 5 - C 6 0.26864 -0.18067 31(v),298(r),295(v),296(v) 175(v) 306. BD*( 1) C 5 - N 8 0.01915 0.28295 307. BD*( 1) C 6 - H 7 0.01117 0.23355 308. BD*( 1) N 8 - H 9 0.00591 0.24554 309. BD*( 1) N 8 - H 10 0.00594 0.24377 310. BD*( 1) N 14 - O 15 0.05640 0.27335 311. BD*( 1) N 14 - O 16 0.05669 0.27304 312. BD*( 2) N 14 - O 16 0.58313 -0.30694 35(v),224(g),267(g),245(v) 296(v),311(g),282(g) ------------------------------- Total Lewis 69.56577 ( 96.6191%) Valence non-Lewis 2.27598 ( 3.1611%) Rydberg non-Lewis 0.15825 ( 0.2198%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C6H7N2O2(1+)\ESSELMAN\13- May-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C6H7 O2N2(+1) meta-nitration arenium aniline\\1,1\C\C,1,1.461382846\C,2,1.3 67511516,1,118.3922842\C,3,1.399426323,2,120.3790043,1,-5.33744834,0\C ,4,1.425510319,3,123.9766431,2,1.37914952,0\C,1,1.459482532,2,119.1011 925,3,9.979699,0\H,6,1.08298641,1,117.4984558,2,171.7463219,0\N,5,1.35 4104021,6,122.9755855,1,-174.5116056,0\H,8,1.007256252,5,121.0928549,6 ,-3.63338522,0\H,8,1.006804231,5,121.3009124,6,-172.6985851,0\H,4,1.08 5976719,3,118.0136914,2,-177.0829011,0\H,3,1.082447153,4,119.1584987,5 ,179.0506049,0\H,2,1.082116727,3,122.9143677,4,177.3983433,0\N,1,1.584 192734,2,113.4773355,3,148.1610966,0\O,14,1.206112966,1,115.2907864,2, 25.43011132,0\O,14,1.206125349,1,115.7414545,2,-156.664097,0\H,1,1.115 899066,2,102.7562078,3,-105.5971266,0\\Version=ES64L-G16RevC.01\State= 1-A\HF=-492.5398493\RMSD=4.380e-09\Dipole=2.5429263,0.8600803,0.968978 9\Quadrupole=6.8549063,-8.8024656,1.9475593,-2.7262237,-1.6632225,0.23 99179\PG=C01 [X(C6H7N2O2)]\\@ The archive entry for this job was punched. TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 9 minutes 1.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 34.7 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Wed May 13 08:10:16 2026.