Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198793/Gau-1503867.inp" -scrdir="/scratch/webmo-1704971/198793/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1503868. 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 17-Dec-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------------------- C6H4O2NCl para-chloronitrobenzene C2v ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 Cl 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 N 2 B10 1 A9 6 D8 0 O 11 B11 2 A10 1 D9 0 O 11 B12 2 A11 1 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.38855 B2 1.38855 B3 1.38666 B4 1.39104 B5 1.38666 B6 1.08128 B7 1.74806 B8 1.08128 B9 1.08041 B10 1.47256 B11 1.22519 B12 1.22519 B13 1.08041 A1 121.85261 A2 119.06143 A3 119.29495 A4 119.06143 A5 120.56082 A6 119.28268 A7 120.14423 A8 121.23684 A9 119.0737 A10 117.61997 A11 117.61997 A12 119.70173 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 0. D10 180. D11 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.388554 3 6 0 1.179450 0.000000 2.121344 4 6 0 2.391243 0.000000 1.447257 5 6 0 2.396317 0.000000 0.056222 6 6 0 1.212082 0.000000 -0.673568 7 1 0 1.240375 0.000000 -1.754479 8 17 0 3.924113 0.000000 -0.793220 9 1 0 3.324310 0.000000 1.993660 10 1 0 1.138901 0.000000 3.200995 11 7 0 -1.287011 0.000000 2.104122 12 8 0 -2.310957 0.000000 1.431352 13 8 0 -1.255928 0.000000 3.328915 14 1 0 -0.938464 0.000000 -0.535328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388554 0.000000 3 C 2.427180 1.388554 0.000000 4 C 2.795103 2.391964 1.386664 0.000000 5 C 2.396977 2.741796 2.396977 1.391045 0.000000 6 C 1.386664 2.391964 2.795103 2.426586 1.391045 7 H 2.148658 3.378933 3.876302 3.402295 2.148218 8 Cl 4.003481 4.489855 4.003481 2.714668 1.748059 9 H 3.876302 3.378933 2.148658 1.081282 2.148218 10 H 3.397568 2.140569 1.080412 2.154985 3.386842 11 N 2.466521 1.472560 2.466521 3.736445 4.214356 12 O 2.718325 2.311354 3.557953 4.702228 4.904020 13 O 3.557953 2.311354 2.718325 4.103961 4.904020 14 H 1.080412 2.140569 3.397568 3.875254 3.386842 6 7 8 9 10 6 C 0.000000 7 H 1.081282 0.000000 8 Cl 2.714668 2.850695 0.000000 9 H 3.402295 4.288512 2.850695 0.000000 10 H 3.875254 4.956513 4.869411 2.496732 0.000000 11 N 3.736445 4.612644 5.962415 4.612644 2.662363 12 O 4.103961 4.770900 6.620032 5.663253 3.877262 13 O 4.702228 5.663253 6.620032 4.770900 2.398243 14 H 2.154985 2.496732 4.869411 4.956513 4.274992 11 12 13 14 11 N 0.000000 12 O 1.225188 0.000000 13 O 1.225188 2.171136 0.000000 14 H 2.662363 2.398243 3.877262 0.000000 Stoichiometry C6H4ClNO2 Framework group C2V[C2(NCCCl),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.213590 -0.426596 2 6 0 0.000000 0.000000 -1.101342 3 6 0 -0.000000 -1.213590 -0.426596 4 6 0 0.000000 -1.213293 0.960068 5 6 0 -0.000000 -0.000000 1.640454 6 6 0 0.000000 1.213293 0.960068 7 1 0 -0.000000 2.144256 1.510048 8 17 0 -0.000000 -0.000000 3.388513 9 1 0 -0.000000 -2.144256 1.510048 10 1 0 0.000000 -2.137496 -0.986675 11 7 0 0.000000 0.000000 -2.573902 12 8 0 -0.000000 1.085568 -3.141905 13 8 0 -0.000000 -1.085568 -3.141905 14 1 0 0.000000 2.137496 -0.986675 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9839829 0.5678823 0.4970344 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 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 12 0 S 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 **** 13 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 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 137 symmetry adapted cartesian basis functions of A1 symmetry. There are 34 symmetry adapted cartesian basis functions of A2 symmetry. There are 52 symmetry adapted cartesian basis functions of B1 symmetry. There are 99 symmetry adapted cartesian basis functions of B2 symmetry. There are 123 symmetry adapted basis functions of A1 symmetry. There are 34 symmetry adapted basis functions of A2 symmetry. There are 52 symmetry adapted basis functions of B1 symmetry. There are 93 symmetry adapted basis functions of B2 symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 553.6931552020 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 1.74D-06 NBF= 123 34 52 93 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 123 34 52 93 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (B2) (B1) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.510882206 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A2) (B1) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58090 -19.17218 -19.17215 -14.56748 -10.27481 Alpha occ. eigenvalues -- -10.25634 -10.22393 -10.22390 -10.22078 -10.22077 Alpha occ. eigenvalues -- -9.49520 -7.25975 -7.25022 -7.24964 -1.24812 Alpha occ. eigenvalues -- -1.07501 -0.93308 -0.88644 -0.81121 -0.80159 Alpha occ. eigenvalues -- -0.70965 -0.66392 -0.61831 -0.58354 -0.55365 Alpha occ. eigenvalues -- -0.53872 -0.52029 -0.50701 -0.49070 -0.47426 Alpha occ. eigenvalues -- -0.43366 -0.42453 -0.40226 -0.36984 -0.34310 Alpha occ. eigenvalues -- -0.33352 -0.33093 -0.31352 -0.30404 -0.28775 Alpha virt. eigenvalues -- -0.11289 -0.05760 -0.02989 -0.01513 -0.00297 Alpha virt. eigenvalues -- 0.01224 0.02103 0.03141 0.04310 0.04845 Alpha virt. eigenvalues -- 0.05763 0.06894 0.07264 0.07357 0.08530 Alpha virt. eigenvalues -- 0.10062 0.11280 0.11349 0.11771 0.12245 Alpha virt. eigenvalues -- 0.12416 0.13127 0.13134 0.13503 0.15316 Alpha virt. eigenvalues -- 0.15943 0.17463 0.17563 0.17809 0.18334 Alpha virt. eigenvalues -- 0.19095 0.19152 0.19473 0.20003 0.20271 Alpha virt. eigenvalues -- 0.21472 0.22066 0.23349 0.23727 0.24054 Alpha virt. eigenvalues -- 0.24315 0.25550 0.26913 0.27142 0.27691 Alpha virt. eigenvalues -- 0.28221 0.29646 0.30528 0.30553 0.32378 Alpha virt. eigenvalues -- 0.34700 0.37950 0.39683 0.40004 0.40114 Alpha virt. eigenvalues -- 0.40637 0.41814 0.41910 0.42928 0.43688 Alpha virt. eigenvalues -- 0.45700 0.46010 0.47966 0.48845 0.48955 Alpha virt. eigenvalues -- 0.49832 0.50141 0.50174 0.53920 0.54318 Alpha virt. eigenvalues -- 0.56068 0.56970 0.57100 0.58683 0.60887 Alpha virt. eigenvalues -- 0.61019 0.63223 0.63284 0.63805 0.65563 Alpha virt. eigenvalues -- 0.66995 0.67005 0.69235 0.72120 0.74362 Alpha virt. eigenvalues -- 0.74973 0.76147 0.77451 0.77725 0.78568 Alpha virt. eigenvalues -- 0.78859 0.79244 0.80324 0.82367 0.83274 Alpha virt. eigenvalues -- 0.85648 0.85806 0.89999 0.91254 0.91956 Alpha virt. eigenvalues -- 0.97297 0.99043 1.00466 1.02516 1.06075 Alpha virt. eigenvalues -- 1.06261 1.08002 1.11182 1.11485 1.12058 Alpha virt. eigenvalues -- 1.14436 1.14642 1.16307 1.17281 1.18927 Alpha virt. eigenvalues -- 1.20446 1.22166 1.24044 1.24122 1.26741 Alpha virt. eigenvalues -- 1.27029 1.28226 1.29256 1.31319 1.33494 Alpha virt. eigenvalues -- 1.34211 1.36010 1.47476 1.48317 1.50569 Alpha virt. eigenvalues -- 1.50751 1.54588 1.59056 1.60611 1.61076 Alpha virt. eigenvalues -- 1.61858 1.63596 1.69972 1.71112 1.73608 Alpha virt. eigenvalues -- 1.74520 1.74749 1.78555 1.83261 1.84098 Alpha virt. eigenvalues -- 1.86418 1.88003 1.96099 2.01566 2.02461 Alpha virt. eigenvalues -- 2.14576 2.17264 2.25769 2.26683 2.28995 Alpha virt. eigenvalues -- 2.32597 2.33931 2.36194 2.38029 2.45861 Alpha virt. eigenvalues -- 2.46566 2.48848 2.52030 2.53552 2.56708 Alpha virt. eigenvalues -- 2.58621 2.59652 2.62914 2.68496 2.69730 Alpha virt. eigenvalues -- 2.72192 2.74901 2.76846 2.77294 2.79957 Alpha virt. eigenvalues -- 2.81226 2.81748 2.82484 2.84170 2.95081 Alpha virt. eigenvalues -- 2.99290 3.02373 3.04138 3.07314 3.08541 Alpha virt. eigenvalues -- 3.08714 3.17765 3.24617 3.24811 3.25221 Alpha virt. eigenvalues -- 3.28982 3.32836 3.33333 3.36556 3.38708 Alpha virt. eigenvalues -- 3.39351 3.42386 3.46925 3.50305 3.52186 Alpha virt. eigenvalues -- 3.53021 3.55396 3.55424 3.55793 3.56136 Alpha virt. eigenvalues -- 3.61292 3.61729 3.71932 3.72101 3.78114 Alpha virt. eigenvalues -- 3.79608 3.79817 3.83637 3.86287 3.90856 Alpha virt. eigenvalues -- 3.92346 3.99510 4.00185 4.06123 4.26485 Alpha virt. eigenvalues -- 4.40953 4.46161 4.50451 4.62750 4.74655 Alpha virt. eigenvalues -- 4.78238 4.80511 4.81934 4.99882 5.01398 Alpha virt. eigenvalues -- 5.02904 5.04087 5.09582 5.26147 5.47169 Alpha virt. eigenvalues -- 5.50697 5.98465 6.32804 6.71172 6.73060 Alpha virt. eigenvalues -- 6.80380 6.82929 6.91206 6.94894 7.03433 Alpha virt. eigenvalues -- 7.16120 7.25033 7.28328 9.86585 23.57366 Alpha virt. eigenvalues -- 23.96390 23.97728 24.02653 24.09175 24.10878 Alpha virt. eigenvalues -- 25.85255 26.25652 27.33458 35.54834 49.93618 Alpha virt. eigenvalues -- 50.04896 215.86518 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -101.58090 -19.17218 -19.17215 -14.56748 -10.27481 1 1 C 1S -0.00000 -0.00001 -0.00001 -0.00001 -0.00006 2 2S 0.00000 0.00007 0.00006 0.00008 0.00003 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00001 -0.00004 -0.00006 -0.00001 -0.00013 5 2PZ 0.00001 0.00001 -0.00011 -0.00013 0.00023 6 3S 0.00002 -0.00120 -0.00047 -0.00120 -0.00101 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00005 0.00077 0.00062 0.00050 0.00103 9 3PZ -0.00001 0.00020 0.00069 0.00084 -0.00188 10 4S 0.00020 0.00899 -0.00509 0.00887 0.00121 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00005 -0.00246 0.00153 -0.00500 -0.00029 13 4PZ 0.00007 -0.00402 -0.00147 0.00676 -0.00401 14 5S 0.00075 -0.08818 -0.00424 0.01207 0.03286 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY -0.00026 0.01967 0.00525 -0.00478 0.00041 17 5PZ -0.00006 0.02083 0.00887 -0.00085 0.00729 18 6D 0 -0.00001 0.00002 0.00002 -0.00000 -0.00021 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 -0.00008 -0.00005 0.00003 -0.00004 21 6D+2 0.00000 0.00003 0.00002 0.00008 0.00010 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00006 0.00106 -0.00053 -0.00093 -0.00028 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00015 0.00085 -0.00087 -0.00221 0.00273 26 7D+2 0.00002 0.00025 -0.00015 -0.00116 -0.00148 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S 0.00000 0.00000 -0.00002 0.00002 -0.00048 29 2S -0.00000 0.00000 0.00010 -0.00009 -0.00023 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00007 0.00000 0.00000 0.00000 32 2PZ -0.00001 0.00000 -0.00018 -0.00024 0.00014 33 3S -0.00000 0.00000 -0.00087 0.00069 -0.00168 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 -0.00041 0.00000 0.00000 0.00000 36 3PZ 0.00003 0.00000 0.00133 -0.00003 -0.00127 37 4S -0.00035 0.00000 0.00615 0.00471 -0.00964 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 -0.01239 0.00000 0.00000 0.00000 40 4PZ -0.00023 0.00000 0.00240 -0.01751 -0.00041 41 5S -0.00170 0.00000 0.04051 -0.02843 -0.01911 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.07231 0.00000 0.00000 0.00000 44 5PZ -0.00029 0.00000 -0.00955 -0.01121 -0.00982 45 6D 0 0.00000 0.00000 -0.00012 0.00025 0.00002 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 -0.00017 0.00000 0.00000 0.00000 48 6D+2 -0.00000 0.00000 0.00009 0.00013 0.00003 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00008 0.00000 -0.00158 -0.00273 0.00101 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00353 0.00000 0.00000 0.00000 53 7D+2 0.00008 0.00000 -0.00159 -0.00213 0.00127 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 C 1S -0.00000 0.00001 -0.00001 -0.00001 -0.00006 56 2S 0.00000 -0.00007 0.00006 0.00008 0.00003 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00001 -0.00004 0.00006 0.00001 0.00013 59 2PZ 0.00001 -0.00001 -0.00011 -0.00013 0.00023 60 3S 0.00002 0.00120 -0.00047 -0.00120 -0.00101 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY -0.00005 0.00077 -0.00062 -0.00050 -0.00103 63 3PZ -0.00001 -0.00020 0.00069 0.00084 -0.00188 64 4S 0.00020 -0.00899 -0.00509 0.00887 0.00121 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00005 -0.00246 -0.00153 0.00500 0.00029 67 4PZ 0.00007 0.00402 -0.00147 0.00676 -0.00401 68 5S 0.00075 0.08818 -0.00424 0.01207 0.03286 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00026 0.01967 -0.00525 0.00478 -0.00041 71 5PZ -0.00006 -0.02083 0.00887 -0.00085 0.00729 72 6D 0 -0.00001 -0.00002 0.00002 -0.00000 -0.00021 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 -0.00000 -0.00008 0.00005 -0.00003 0.00004 75 6D+2 0.00000 -0.00003 0.00002 0.00008 0.00010 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00006 -0.00106 -0.00053 -0.00093 -0.00028 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 -0.00015 0.00085 0.00087 0.00221 -0.00273 80 7D+2 0.00002 -0.00025 -0.00015 -0.00116 -0.00148 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 C 1S -0.00000 0.00000 -0.00000 -0.00000 0.00293 83 2S 0.00001 -0.00002 0.00001 0.00002 0.00252 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY -0.00000 0.00004 0.00000 0.00009 0.00061 86 2PZ 0.00001 0.00006 -0.00002 -0.00008 0.00053 87 3S -0.00011 0.00011 -0.00006 0.00012 0.00005 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00004 -0.00023 -0.00003 -0.00050 -0.00252 90 3PZ -0.00006 -0.00051 0.00005 0.00030 -0.00231 91 4S 0.00038 0.00197 0.00468 -0.00659 0.00286 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PY 0.00042 0.00125 0.00148 -0.00055 0.00050 94 4PZ -0.00013 0.00122 -0.00152 0.00259 -0.00557 95 5S -0.00113 -0.01963 -0.00612 -0.00272 -0.06042 96 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 97 5PY -0.00032 -0.01027 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-0.00000 296 297 298 299 300 296 7D-2 0.00158 297 14 H 1S 0.00000 0.08222 298 2S 0.00000 0.08322 0.16987 299 3S -0.00000 0.00920 0.02825 0.01406 300 4PX -0.00000 0.00000 0.00000 0.00000 0.00044 301 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 302 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 301 302 301 4PY 0.00141 302 4PZ -0.00000 0.00079 Gross orbital populations: 1 1 1 C 1S 1.10328 2 2S 0.88501 3 2PX 0.16676 4 2PY 0.24239 5 2PZ 0.24482 6 3S 0.78303 7 3PX 0.40981 8 3PY 0.52316 9 3PZ 0.53223 10 4S 0.39207 11 4PX 0.32276 12 4PY 0.22552 13 4PZ 0.15832 14 5S 0.08743 15 5PX 0.00893 16 5PY -0.08701 17 5PZ 0.24660 18 6D 0 0.00447 19 6D+1 0.00175 20 6D-1 0.00554 21 6D+2 0.00234 22 6D-2 0.00115 23 7D 0 0.01408 24 7D+1 0.02266 25 7D-1 0.02375 26 7D+2 0.00593 27 7D-2 0.01241 28 2 C 1S 1.10332 29 2S 0.88501 30 2PX 0.19704 31 2PY 0.25726 32 2PZ 0.19171 33 3S 0.78199 34 3PX 0.48016 35 3PY 0.55749 36 3PZ 0.45270 37 4S 0.31037 38 4PX 0.32333 39 4PY 0.17738 40 4PZ -0.01877 41 5S -0.01010 42 5PX 0.02182 43 5PY -0.60752 44 5PZ -0.01680 45 6D 0 0.00660 46 6D+1 0.00129 47 6D-1 0.00600 48 6D+2 0.00321 49 6D-2 0.00204 50 7D 0 0.05483 51 7D+1 0.01997 52 7D-1 0.01939 53 7D+2 0.01201 54 7D-2 0.03088 55 3 C 1S 1.10328 56 2S 0.88501 57 2PX 0.16676 58 2PY 0.24239 59 2PZ 0.24482 60 3S 0.78303 61 3PX 0.40981 62 3PY 0.52316 63 3PZ 0.53223 64 4S 0.39207 65 4PX 0.32276 66 4PY 0.22552 67 4PZ 0.15832 68 5S 0.08743 69 5PX 0.00893 70 5PY -0.08701 71 5PZ 0.24660 72 6D 0 0.00447 73 6D+1 0.00175 74 6D-1 0.00554 75 6D+2 0.00234 76 6D-2 0.00115 77 7D 0 0.01408 78 7D+1 0.02266 79 7D-1 0.02375 80 7D+2 0.00593 81 7D-2 0.01241 82 4 C 1S 1.10324 83 2S 0.88517 84 2PX 0.17658 85 2PY 0.23721 86 2PZ 0.24221 87 3S 0.77764 88 3PX 0.43094 89 3PY 0.51820 90 3PZ 0.52673 91 4S 0.39116 92 4PX 0.34292 93 4PY 0.20189 94 4PZ 0.16263 95 5S 0.40975 96 5PX 0.03232 97 5PY -0.03618 98 5PZ 0.27980 99 6D 0 0.00458 100 6D+1 0.00151 101 6D-1 0.00568 102 6D+2 0.00237 103 6D-2 0.00103 104 7D 0 0.01753 105 7D+1 0.01874 106 7D-1 0.04037 107 7D+2 0.00493 108 7D-2 0.01239 109 5 C 1S 1.10350 110 2S 0.88500 111 2PX 0.18248 112 2PY 0.25980 113 2PZ 0.18040 114 3S 0.78665 115 3PX 0.44899 116 3PY 0.55578 117 3PZ 0.45075 118 4S 0.37319 119 4PX 0.31214 120 4PY 0.11753 121 4PZ -0.01075 122 5S -0.32903 123 5PX -0.02887 124 5PY -0.80576 125 5PZ -0.00355 126 6D 0 0.00396 127 6D+1 0.00183 128 6D-1 0.00675 129 6D+2 0.00304 130 6D-2 0.00204 131 7D 0 0.06953 132 7D+1 0.03416 133 7D-1 0.04413 134 7D+2 0.01653 135 7D-2 0.02988 136 6 C 1S 1.10324 137 2S 0.88517 138 2PX 0.17658 139 2PY 0.23721 140 2PZ 0.24221 141 3S 0.77764 142 3PX 0.43094 143 3PY 0.51820 144 3PZ 0.52673 145 4S 0.39116 146 4PX 0.34292 147 4PY 0.20189 148 4PZ 0.16263 149 5S 0.40975 150 5PX 0.03232 151 5PY -0.03618 152 5PZ 0.27980 153 6D 0 0.00458 154 6D+1 0.00151 155 6D-1 0.00568 156 6D+2 0.00237 157 6D-2 0.00103 158 7D 0 0.01753 159 7D+1 0.01874 160 7D-1 0.04037 161 7D+2 0.00493 162 7D-2 0.01239 163 7 H 1S 0.27846 164 2S 0.51109 165 3S 0.05473 166 4PX 0.00621 167 4PY 0.01453 168 4PZ 0.00728 169 8 Cl 1S 0.77726 170 2S 1.18771 171 3S 0.89269 172 4S 1.09014 173 5S 1.01147 174 6S 1.05891 175 7S -0.17168 176 7PX -0.02183 177 7PY 0.01108 178 7PZ -0.01230 179 8PX 1.54325 180 8PY 1.54233 181 8PZ 1.55315 182 9PX 0.42900 183 9PY 0.43048 184 9PZ 0.41067 185 10PX 0.39550 186 10PY 0.40874 187 10PZ 0.29525 188 11PX 1.05426 189 11PY 1.06093 190 11PZ 0.72988 191 12PX 0.50893 192 12PY 0.55099 193 12PZ 0.21330 194 13D 0 0.00511 195 13D+1 0.00166 196 13D-1 0.00097 197 13D+2 0.00002 198 13D-2 0.00002 199 14D 0 0.02412 200 14D+1 0.01631 201 14D-1 0.00814 202 14D+2 0.00036 203 14D-2 0.00019 204 9 H 1S 0.27846 205 2S 0.51109 206 3S 0.05473 207 4PX 0.00621 208 4PY 0.01453 209 4PZ 0.00728 210 10 H 1S 0.27659 211 2S 0.50176 212 3S 0.04711 213 4PX 0.00562 214 4PY 0.01429 215 4PZ 0.00856 216 11 N 1S 1.09498 217 2S 0.89589 218 2PX 0.23340 219 2PY 0.25680 220 2PZ 0.26655 221 3S 0.90961 222 3PX 0.53613 223 3PY 0.56694 224 3PZ 0.60516 225 4S 0.39313 226 4PX 0.34098 227 4PY -0.03969 228 4PZ 0.16975 229 5S 0.19724 230 5PX 0.01240 231 5PY 0.22547 232 5PZ 0.06206 233 6D 0 0.00551 234 6D+1 0.00116 235 6D-1 0.00793 236 6D+2 0.00490 237 6D-2 0.00469 238 7D 0 0.08322 239 7D+1 0.02078 240 7D-1 0.08023 241 7D+2 0.03763 242 7D-2 0.06742 243 12 O 1S 1.08404 244 2S 0.90884 245 2PX 0.29638 246 2PY 0.28703 247 2PZ 0.37239 248 3S 1.02995 249 3PX 0.61509 250 3PY 0.61055 251 3PZ 0.74766 252 4S 0.95673 253 4PX 0.47729 254 4PY 0.34872 255 4PZ 0.53856 256 5S -0.20985 257 5PX 0.02013 258 5PY -0.00436 259 5PZ 0.03363 260 6D 0 0.00040 261 6D+1 0.00018 262 6D-1 0.00144 263 6D+2 0.00123 264 6D-2 0.00060 265 7D 0 0.00498 266 7D+1 0.00355 267 7D-1 0.00991 268 7D+2 0.00756 269 7D-2 0.01058 270 13 O 1S 1.08404 271 2S 0.90884 272 2PX 0.29638 273 2PY 0.28703 274 2PZ 0.37239 275 3S 1.02995 276 3PX 0.61509 277 3PY 0.61055 278 3PZ 0.74766 279 4S 0.95673 280 4PX 0.47729 281 4PY 0.34872 282 4PZ 0.53856 283 5S -0.20985 284 5PX 0.02013 285 5PY -0.00436 286 5PZ 0.03363 287 6D 0 0.00040 288 6D+1 0.00018 289 6D-1 0.00144 290 6D+2 0.00123 291 6D-2 0.00060 292 7D 0 0.00498 293 7D+1 0.00355 294 7D-1 0.00991 295 7D+2 0.00756 296 7D-2 0.01058 297 14 H 1S 0.27659 298 2S 0.50176 299 3S 0.04711 300 4PX 0.00562 301 4PY 0.01429 302 4PZ 0.00856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.478937 -0.279363 -1.687494 -2.767840 -0.588785 0.437583 2 C -0.279363 9.902907 -0.279363 -0.375596 -2.375411 -0.375596 3 C -1.687494 -0.279363 10.478937 0.437583 -0.588785 -2.767840 4 C -2.767840 -0.375596 0.437583 13.640977 -1.018216 -3.995189 5 C -0.588785 -2.375411 -0.588785 -1.018216 11.247289 -1.018216 6 C 0.437583 -0.375596 -2.767840 -3.995189 -1.018216 13.640977 7 H -0.031216 0.017850 0.012276 0.010754 -0.039104 0.369919 8 Cl 0.029886 0.043133 0.029886 0.463899 -1.023533 0.463899 9 H 0.012276 0.017850 -0.031216 0.369919 -0.039104 0.010754 10 H 0.010210 -0.106331 0.512574 -0.105836 0.049250 -0.007041 11 N -0.070161 0.097660 -0.070161 0.032323 -0.035469 0.032323 12 O 0.311171 -0.469398 -0.028592 0.001310 0.035454 0.104311 13 O -0.028592 -0.469398 0.311171 0.104311 0.035454 0.001310 14 H 0.512574 -0.106331 0.010210 -0.007041 0.049250 -0.105836 7 8 9 10 11 12 1 C -0.031216 0.029886 0.012276 0.010210 -0.070161 0.311171 2 C 0.017850 0.043133 0.017850 -0.106331 0.097660 -0.469398 3 C 0.012276 0.029886 -0.031216 0.512574 -0.070161 -0.028592 4 C 0.010754 0.463899 0.369919 -0.105836 0.032323 0.001310 5 C -0.039104 -1.023533 -0.039104 0.049250 -0.035469 0.035454 6 C 0.369919 0.463899 0.010754 -0.007041 0.032323 0.104311 7 H 0.542985 -0.006775 -0.000094 0.000056 -0.000393 0.000152 8 Cl -0.006775 17.011974 -0.006775 -0.000318 0.000822 0.000627 9 H -0.000094 -0.006775 0.542985 -0.004122 -0.000393 0.000019 10 H 0.000056 -0.000318 -0.004122 0.510115 -0.008563 0.000378 11 N -0.000393 0.000822 -0.000393 -0.008563 6.225128 0.422854 12 O 0.000152 0.000627 0.000019 0.000378 0.422854 7.825411 13 O 0.000019 0.000627 0.000152 0.003822 0.422854 -0.054296 14 H -0.004122 -0.000318 0.000056 -0.000255 -0.008563 0.003822 13 14 1 C -0.028592 0.512574 2 C -0.469398 -0.106331 3 C 0.311171 0.010210 4 C 0.104311 -0.007041 5 C 0.035454 0.049250 6 C 0.001310 -0.105836 7 H 0.000019 -0.004122 8 Cl 0.000627 -0.000318 9 H 0.000152 0.000056 10 H 0.003822 -0.000255 11 N 0.422854 -0.008563 12 O -0.054296 0.003822 13 O 7.825411 0.000378 14 H 0.000378 0.510115 Mulliken charges: 1 1 C -0.339186 2 C 0.757386 3 C -0.339186 4 C -0.791358 5 C 1.309925 6 C -0.791358 7 H 0.127694 8 Cl -0.007032 9 H 0.127694 10 H 0.146063 11 N -0.040261 12 O -0.153222 13 O -0.153222 14 H 0.146063 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.193123 2 C 0.757386 3 C -0.193123 4 C -0.663664 5 C 1.309925 6 C -0.663664 8 Cl -0.007032 11 N -0.040261 12 O -0.153222 13 O -0.153222 Electronic spatial extent (au): = 1991.6296 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 3.2980 Tot= 3.2980 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.7316 YY= -58.7121 ZZ= -80.6692 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3060 YY= 9.3255 ZZ= -12.6316 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 47.7810 XYY= 0.0000 XXY= 0.0000 XXZ= -8.1390 XZZ= 0.0000 YZZ= -0.0000 YYZ= 7.5680 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.2433 YYYY= -358.1223 ZZZZ= -2232.1591 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -83.3158 XXZZ= -347.4333 YYZZ= -427.0114 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 5.536931552020D+02 E-N=-3.220006616938D+03 KE= 8.938119823201D+02 Symmetry A1 KE= 6.336429666581D+02 Symmetry A2 KE= 7.172313720219D+00 Symmetry B1 KE= 5.397253216925D+01 Symmetry B2 KE= 1.990241697725D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.580902 137.005275 2 (B2)--O -19.172180 29.126213 3 (A1)--O -19.172153 29.128965 4 (A1)--O -14.567478 22.056939 5 (A1)--O -10.274807 15.956834 6 (A1)--O -10.256344 15.952828 7 (B2)--O -10.223927 15.950178 8 (A1)--O -10.223902 15.951883 9 (B2)--O -10.220775 15.952094 10 (A1)--O -10.220766 15.952565 11 (A1)--O -9.495198 21.496630 12 (A1)--O -7.259745 20.534218 13 (B1)--O -7.250221 20.550690 14 (B2)--O -7.249637 20.551693 15 (A1)--O -1.248119 2.565986 16 (B2)--O -1.075006 2.869068 17 (A1)--O -0.933076 1.826026 18 (A1)--O -0.886443 2.292172 19 (A1)--O -0.811213 2.209090 20 (B2)--O -0.801592 1.641411 21 (A1)--O -0.709647 2.274361 22 (B2)--O -0.663919 1.527770 23 (A1)--O -0.618306 1.769383 24 (A1)--O -0.583545 2.165661 25 (B1)--O -0.553653 1.770339 26 (B2)--O -0.538716 2.253189 27 (A1)--O -0.520288 1.951007 28 (B2)--O -0.507012 1.902689 29 (A1)--O -0.490702 1.352569 30 (B2)--O -0.474262 1.242478 31 (B1)--O -0.433656 1.169868 32 (A1)--O -0.424528 1.976145 33 (B2)--O -0.402261 1.469178 34 (B1)--O -0.369835 1.787885 35 (B2)--O -0.343105 2.388851 36 (A2)--O -0.333517 2.399016 37 (A1)--O -0.330926 2.402946 38 (B2)--O -0.313524 2.637275 39 (A2)--O -0.304036 1.187141 40 (B1)--O -0.287752 1.707483 41 (B1)--V -0.112888 2.204218 42 (A2)--V -0.057597 1.299454 43 (B1)--V -0.029888 1.833985 44 (A1)--V -0.015127 1.258111 45 (A1)--V -0.002968 0.688172 46 (B2)--V 0.012242 0.296096 47 (A1)--V 0.021033 0.390073 48 (A1)--V 0.031406 0.525676 49 (B1)--V 0.043099 0.350190 50 (B2)--V 0.048447 0.343122 51 (A1)--V 0.057629 0.535339 52 (B1)--V 0.068944 0.529142 53 (A2)--V 0.072639 0.274555 54 (A1)--V 0.073568 0.395778 55 (B2)--V 0.085302 0.340247 56 (A1)--V 0.100623 1.100304 57 (B1)--V 0.112803 1.064882 58 (B1)--V 0.113490 0.594124 59 (B2)--V 0.117707 0.326334 60 (A1)--V 0.122450 0.475666 61 (A2)--V 0.124158 0.417996 62 (A1)--V 0.131270 1.473846 63 (B2)--V 0.131340 0.427513 64 (B1)--V 0.135031 0.448916 65 (B2)--V 0.153157 0.637124 66 (A1)--V 0.159434 0.489394 67 (B1)--V 0.174628 0.610840 68 (A1)--V 0.175627 0.675014 69 (B2)--V 0.178093 0.445230 70 (A1)--V 0.183338 1.113730 71 (B2)--V 0.190951 0.731642 72 (A1)--V 0.191518 0.822402 73 (A1)--V 0.194732 0.916879 74 (B1)--V 0.200032 0.500350 75 (B2)--V 0.202714 0.953468 76 (A1)--V 0.214720 0.816014 77 (A1)--V 0.220665 0.716062 78 (B2)--V 0.233494 0.603004 79 (B2)--V 0.237267 0.672193 80 (A1)--V 0.240541 0.812588 81 (A2)--V 0.243154 0.576438 82 (A1)--V 0.255496 1.159921 83 (B2)--V 0.269134 1.067156 84 (A1)--V 0.271417 0.882405 85 (B2)--V 0.276915 1.714023 86 (B2)--V 0.282213 0.941105 87 (A1)--V 0.296462 1.914561 88 (A1)--V 0.305276 1.219680 89 (B1)--V 0.305525 0.656917 90 (B2)--V 0.323785 0.791590 91 (A1)--V 0.346996 1.540762 92 (B2)--V 0.379503 1.263154 93 (A1)--V 0.396833 1.331832 94 (B1)--V 0.400043 1.336270 95 (B2)--V 0.401142 1.472158 96 (A1)--V 0.406366 1.486942 97 (B2)--V 0.418138 1.416996 98 (A1)--V 0.419097 1.299849 99 (A2)--V 0.429284 1.543533 100 (B1)--V 0.436877 1.447147 101 (A1)--V 0.457005 1.599170 102 (B2)--V 0.460103 1.919909 103 (A1)--V 0.479662 1.792499 104 (A1)--V 0.488455 1.894856 105 (B2)--V 0.489551 1.594808 106 (B1)--V 0.498320 1.388585 107 (B1)--V 0.501410 1.367168 108 (A2)--V 0.501744 1.247714 109 (B2)--V 0.539196 1.481591 110 (A1)--V 0.543184 1.685011 111 (B2)--V 0.560680 1.970551 112 (B1)--V 0.569697 1.536035 113 (A2)--V 0.571004 1.481213 114 (A1)--V 0.586833 1.647186 115 (B2)--V 0.608870 2.072081 116 (A2)--V 0.610186 1.322429 117 (B2)--V 0.632230 1.779136 118 (A1)--V 0.632840 1.668782 119 (B1)--V 0.638050 1.623160 120 (A1)--V 0.655632 2.222259 121 (B2)--V 0.669949 1.856904 122 (B1)--V 0.670048 1.478054 123 (A1)--V 0.692348 1.657739 124 (A2)--V 0.721199 1.409787 125 (A1)--V 0.743616 1.864078 126 (B2)--V 0.749725 2.285057 127 (A1)--V 0.761473 2.510883 128 (B2)--V 0.774509 1.778667 129 (B1)--V 0.777251 1.768820 130 (A2)--V 0.785682 1.611773 131 (B2)--V 0.788587 2.128086 132 (A1)--V 0.792442 1.980207 133 (A1)--V 0.803236 2.067460 134 (A1)--V 0.823673 1.666689 135 (B1)--V 0.832741 1.907305 136 (B2)--V 0.856483 1.560294 137 (A1)--V 0.858058 2.233739 138 (A1)--V 0.899987 2.028070 139 (B1)--V 0.912545 1.698325 140 (B2)--V 0.919564 1.557015 141 (A1)--V 0.972968 2.075165 142 (B2)--V 0.990429 2.155656 143 (A2)--V 1.004655 2.090346 144 (A1)--V 1.025164 2.153085 145 (A2)--V 1.060746 2.298603 146 (B2)--V 1.062605 1.820604 147 (B1)--V 1.080015 1.947179 148 (A1)--V 1.111820 2.248457 149 (A2)--V 1.114852 1.840092 150 (B1)--V 1.120582 2.349024 151 (A1)--V 1.144364 2.373851 152 (B2)--V 1.146419 2.152232 153 (B2)--V 1.163070 2.109814 154 (A1)--V 1.172808 3.357431 155 (A1)--V 1.189272 2.468791 156 (B1)--V 1.204458 1.942642 157 (B2)--V 1.221657 2.329696 158 (B1)--V 1.240444 2.023231 159 (A1)--V 1.241219 2.454476 160 (A1)--V 1.267410 2.576413 161 (A2)--V 1.270291 2.213018 162 (A1)--V 1.282264 2.684117 163 (B2)--V 1.292563 2.309701 164 (B2)--V 1.313188 2.732589 165 (B1)--V 1.334944 2.163127 166 (B2)--V 1.342109 2.742317 167 (A1)--V 1.360101 2.381102 168 (B2)--V 1.474764 2.871183 169 (A1)--V 1.483167 2.881388 170 (A2)--V 1.505690 2.395074 171 (B2)--V 1.507508 2.635016 172 (A1)--V 1.545884 2.618661 173 (A2)--V 1.590560 2.205156 174 (B2)--V 1.606105 3.099489 175 (A1)--V 1.610764 3.267245 176 (B1)--V 1.618582 2.601370 177 (A1)--V 1.635958 3.732542 178 (A1)--V 1.699721 3.200646 179 (B2)--V 1.711116 2.918202 180 (A1)--V 1.736081 3.327461 181 (A2)--V 1.745203 2.617073 182 (B2)--V 1.747494 4.211082 183 (B1)--V 1.785550 2.692114 184 (A1)--V 1.832606 3.874125 185 (B2)--V 1.840983 3.312919 186 (A1)--V 1.864184 3.028905 187 (B2)--V 1.880029 3.157931 188 (A2)--V 1.960988 2.687452 189 (B1)--V 2.015657 3.213252 190 (A1)--V 2.024610 3.666201 191 (B1)--V 2.145757 3.376474 192 (B2)--V 2.172641 3.681694 193 (A2)--V 2.257690 3.303754 194 (B1)--V 2.266828 7.893541 195 (A1)--V 2.289945 4.126878 196 (B2)--V 2.325969 5.197954 197 (A2)--V 2.339307 5.486975 198 (A1)--V 2.361941 5.535600 199 (B2)--V 2.380289 6.120865 200 (A1)--V 2.458606 5.313756 201 (B1)--V 2.465664 5.586341 202 (B2)--V 2.488485 4.633615 203 (A1)--V 2.520298 4.376744 204 (A1)--V 2.535523 5.071462 205 (B2)--V 2.567082 4.721000 206 (B1)--V 2.586212 6.259804 207 (A1)--V 2.596518 3.835816 208 (B2)--V 2.629135 5.285200 209 (A1)--V 2.684956 4.430851 210 (B2)--V 2.697296 4.406970 211 (A1)--V 2.721919 4.527493 212 (B2)--V 2.749014 4.416921 213 (A1)--V 2.768459 4.305436 214 (B1)--V 2.772937 6.317336 215 (B1)--V 2.799568 6.284555 216 (A1)--V 2.812259 6.860585 217 (A2)--V 2.817478 6.283993 218 (B2)--V 2.824838 4.281086 219 (A2)--V 2.841700 6.223093 220 (B2)--V 2.950815 5.388022 221 (A1)--V 2.992905 5.308430 222 (A2)--V 3.023733 4.691595 223 (B2)--V 3.041384 5.562323 224 (B1)--V 3.073140 6.393497 225 (B1)--V 3.085413 4.884277 226 (A1)--V 3.087136 5.082653 227 (B2)--V 3.177648 5.373697 228 (A2)--V 3.246174 4.919503 229 (A1)--V 3.248113 5.903836 230 (A2)--V 3.252212 4.919463 231 (A1)--V 3.289819 5.652269 232 (B1)--V 3.328358 5.083678 233 (B2)--V 3.333330 6.204892 234 (B1)--V 3.365565 5.103710 235 (B2)--V 3.387082 6.617866 236 (A1)--V 3.393514 5.963845 237 (A1)--V 3.423856 6.169920 238 (A1)--V 3.469252 6.108062 239 (B2)--V 3.503046 5.390367 240 (A1)--V 3.521855 6.964029 241 (A2)--V 3.530213 5.315687 242 (B1)--V 3.553955 5.440270 243 (B2)--V 3.554244 6.698484 244 (B1)--V 3.557929 5.335516 245 (A2)--V 3.561364 5.374486 246 (A1)--V 3.612919 6.644339 247 (B1)--V 3.617294 5.653429 248 (B2)--V 3.719319 6.292721 249 (A2)--V 3.721015 5.553091 250 (B1)--V 3.781140 8.520269 251 (B2)--V 3.796078 6.142659 252 (A1)--V 3.798172 6.062152 253 (A1)--V 3.836374 6.387070 254 (B2)--V 3.862866 6.252959 255 (A1)--V 3.908561 6.290403 256 (B2)--V 3.923464 6.305430 257 (A1)--V 3.995102 6.488679 258 (B2)--V 4.001846 6.029346 259 (A1)--V 4.061227 5.881136 260 (A1)--V 4.264849 7.054202 261 (B2)--V 4.409534 9.670629 262 (A1)--V 4.461609 7.421175 263 (B2)--V 4.504507 7.306614 264 (A1)--V 4.627500 8.040693 265 (A1)--V 4.746549 7.878805 266 (B2)--V 4.782379 7.691619 267 (A2)--V 4.805106 7.632025 268 (B1)--V 4.819340 7.526755 269 (A2)--V 4.998823 11.541267 270 (B1)--V 5.013976 11.677680 271 (B2)--V 5.029042 10.452770 272 (A1)--V 5.040873 9.073304 273 (A1)--V 5.095818 9.584741 274 (B2)--V 5.261470 8.403444 275 (A1)--V 5.471686 9.936595 276 (B2)--V 5.506970 9.588734 277 (A1)--V 5.984646 12.163903 278 (B2)--V 6.328041 12.154465 279 (A2)--V 6.711725 10.160613 280 (B1)--V 6.730598 10.172615 281 (A1)--V 6.803799 10.240249 282 (B2)--V 6.829286 10.336962 283 (A2)--V 6.912062 10.368578 284 (B1)--V 6.948943 10.406560 285 (B2)--V 7.034333 10.504437 286 (A1)--V 7.161197 10.585576 287 (A1)--V 7.250328 10.761968 288 (B2)--V 7.283280 10.888085 289 (A1)--V 9.865848 37.262761 290 (A1)--V 23.573664 60.251163 291 (A1)--V 23.963899 60.357388 292 (B2)--V 23.977284 60.329383 293 (A1)--V 24.026528 60.411536 294 (B2)--V 24.091755 60.436303 295 (A1)--V 24.108779 60.392335 296 (B1)--V 25.852554 44.127270 297 (B2)--V 26.256525 45.068579 298 (A1)--V 27.334581 47.566905 299 (A1)--V 35.548341 89.030125 300 (A1)--V 49.936182 123.696706 301 (B2)--V 50.048958 123.664067 302 (A1)--V 215.865184 553.265411 Total kinetic energy from orbitals= 8.938119823201D+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: C6H4O2NCl para-chloronitrobenzene C2v Storage needed: 275030 in NPA, 365953 in NBO ( 104856508 available) GSVD: LWork= 41914 too small for GESVD, short by 55271 words or 55271 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99903 -10.07413 2 C 1 S Val( 2S) 0.94970 -0.20751 3 C 1 S Ryd( 3S) 0.00156 0.97775 4 C 1 S Ryd( 4S) 0.00011 1.32369 5 C 1 S Ryd( 5S) 0.00001 21.19447 6 C 1 px Val( 2p) 0.94380 -0.14942 7 C 1 px Ryd( 4p) 0.00118 0.50027 8 C 1 px Ryd( 3p) 0.00045 0.30673 9 C 1 px Ryd( 5p) 0.00002 2.74181 10 C 1 py Val( 2p) 1.15804 -0.10434 11 C 1 py Ryd( 4p) 0.00568 0.99859 12 C 1 py Ryd( 3p) 0.00035 0.43378 13 C 1 py Ryd( 5p) 0.00014 3.42175 14 C 1 pz Val( 2p) 1.09458 -0.09535 15 C 1 pz Ryd( 4p) 0.00535 1.06438 16 C 1 pz Ryd( 3p) 0.00049 0.56495 17 C 1 pz Ryd( 5p) 0.00019 3.40541 18 C 1 dxy Ryd( 3d) 0.00047 1.16311 19 C 1 dxy Ryd( 4d) 0.00006 3.13892 20 C 1 dxz Ryd( 3d) 0.00036 1.20809 21 C 1 dxz Ryd( 4d) 0.00015 3.16373 22 C 1 dyz Ryd( 3d) 0.00095 2.04335 23 C 1 dyz Ryd( 4d) 0.00077 3.69361 24 C 1 dx2y2 Ryd( 3d) 0.00159 1.65250 25 C 1 dx2y2 Ryd( 4d) 0.00016 3.48276 26 C 1 dz2 Ryd( 3d) 0.00090 2.09665 27 C 1 dz2 Ryd( 4d) 0.00032 3.58660 28 C 2 S Cor( 1S) 1.99875 -10.12025 29 C 2 S Val( 2S) 0.87463 -0.19716 30 C 2 S Ryd( 3S) 0.00068 0.93949 31 C 2 S Ryd( 4S) 0.00022 1.72566 32 C 2 S Ryd( 5S) 0.00001 20.35711 33 C 2 px Val( 2p) 1.07762 -0.16743 34 C 2 px Ryd( 4p) 0.00058 0.56515 35 C 2 px Ryd( 3p) 0.00036 0.40783 36 C 2 px Ryd( 5p) 0.00006 2.61602 37 C 2 py Val( 2p) 1.10991 -0.11552 38 C 2 py Ryd( 4p) 0.00745 1.39001 39 C 2 py Ryd( 3p) 0.00052 0.42258 40 C 2 py Ryd( 5p) 0.00015 3.21685 41 C 2 pz Val( 2p) 0.85100 -0.09802 42 C 2 pz Ryd( 4p) 0.00641 0.87788 43 C 2 pz Ryd( 3p) 0.00012 0.63532 44 C 2 pz Ryd( 5p) 0.00010 3.32581 45 C 2 dxy Ryd( 3d) 0.00034 1.29200 46 C 2 dxy Ryd( 4d) 0.00023 3.16434 47 C 2 dxz Ryd( 3d) 0.00042 1.28691 48 C 2 dxz Ryd( 4d) 0.00008 3.14741 49 C 2 dyz Ryd( 3d) 0.00061 2.24153 50 C 2 dyz Ryd( 4d) 0.00055 3.83234 51 C 2 dx2y2 Ryd( 3d) 0.00147 2.05807 52 C 2 dx2y2 Ryd( 4d) 0.00033 3.31458 53 C 2 dz2 Ryd( 3d) 0.00097 1.72041 54 C 2 dz2 Ryd( 4d) 0.00061 3.68649 55 C 3 S Cor( 1S) 1.99903 -10.07413 56 C 3 S Val( 2S) 0.94970 -0.20751 57 C 3 S Ryd( 3S) 0.00156 0.97775 58 C 3 S Ryd( 4S) 0.00011 1.32368 59 C 3 S Ryd( 5S) 0.00001 21.19447 60 C 3 px Val( 2p) 0.94380 -0.14942 61 C 3 px Ryd( 4p) 0.00118 0.50027 62 C 3 px Ryd( 3p) 0.00045 0.30673 63 C 3 px Ryd( 5p) 0.00002 2.74181 64 C 3 py Val( 2p) 1.15804 -0.10434 65 C 3 py Ryd( 4p) 0.00568 0.99859 66 C 3 py Ryd( 3p) 0.00035 0.43378 67 C 3 py Ryd( 5p) 0.00014 3.42175 68 C 3 pz Val( 2p) 1.09458 -0.09535 69 C 3 pz Ryd( 4p) 0.00535 1.06438 70 C 3 pz Ryd( 3p) 0.00049 0.56495 71 C 3 pz Ryd( 5p) 0.00019 3.40541 72 C 3 dxy Ryd( 3d) 0.00047 1.16311 73 C 3 dxy Ryd( 4d) 0.00006 3.13892 74 C 3 dxz Ryd( 3d) 0.00036 1.20809 75 C 3 dxz Ryd( 4d) 0.00015 3.16373 76 C 3 dyz Ryd( 3d) 0.00095 2.04335 77 C 3 dyz Ryd( 4d) 0.00077 3.69361 78 C 3 dx2y2 Ryd( 3d) 0.00159 1.65250 79 C 3 dx2y2 Ryd( 4d) 0.00016 3.48276 80 C 3 dz2 Ryd( 3d) 0.00090 2.09665 81 C 3 dz2 Ryd( 4d) 0.00032 3.58660 82 C 4 S Cor( 1S) 1.99896 -10.06973 83 C 4 S Val( 2S) 0.94658 -0.20306 84 C 4 S Ryd( 4S) 0.00166 1.12740 85 C 4 S Ryd( 3S) 0.00028 1.05604 86 C 4 S Ryd( 5S) 0.00001 21.34262 87 C 4 px Val( 2p) 0.99732 -0.15130 88 C 4 px Ryd( 4p) 0.00104 0.47027 89 C 4 px Ryd( 3p) 0.00041 0.28204 90 C 4 px Ryd( 5p) 0.00002 2.75695 91 C 4 py Val( 2p) 1.16103 -0.11431 92 C 4 py Ryd( 4p) 0.00513 0.96152 93 C 4 py Ryd( 3p) 0.00030 0.39927 94 C 4 py Ryd( 5p) 0.00006 3.40419 95 C 4 pz Val( 2p) 1.09346 -0.10041 96 C 4 pz Ryd( 4p) 0.00608 0.90458 97 C 4 pz Ryd( 3p) 0.00038 0.58020 98 C 4 pz Ryd( 5p) 0.00020 3.43030 99 C 4 dxy Ryd( 3d) 0.00048 1.34575 100 C 4 dxy Ryd( 4d) 0.00007 2.91312 101 C 4 dxz Ryd( 3d) 0.00030 1.40060 102 C 4 dxz Ryd( 4d) 0.00012 2.95076 103 C 4 dyz Ryd( 3d) 0.00086 2.06283 104 C 4 dyz Ryd( 4d) 0.00077 3.50878 105 C 4 dx2y2 Ryd( 3d) 0.00138 1.71627 106 C 4 dx2y2 Ryd( 4d) 0.00012 3.26756 107 C 4 dz2 Ryd( 3d) 0.00137 2.13743 108 C 4 dz2 Ryd( 4d) 0.00013 3.46027 109 C 5 S Cor( 1S) 1.99857 -10.14458 110 C 5 S Val( 2S) 0.93503 -0.25542 111 C 5 S Ryd( 4S) 0.00092 0.97180 112 C 5 S Ryd( 3S) 0.00018 0.55405 113 C 5 S Ryd( 5S) 0.00001 22.46599 114 C 5 px Val( 2p) 1.03312 -0.17856 115 C 5 px Ryd( 4p) 0.00105 0.52442 116 C 5 px Ryd( 3p) 0.00033 0.36641 117 C 5 px Ryd( 5p) 0.00005 2.65241 118 C 5 py Val( 2p) 1.09425 -0.11791 119 C 5 py Ryd( 4p) 0.00613 0.76998 120 C 5 py Ryd( 3p) 0.00029 0.44249 121 C 5 py Ryd( 5p) 0.00013 3.67402 122 C 5 pz Val( 2p) 0.92899 -0.19053 123 C 5 pz Ryd( 4p) 0.00741 0.86833 124 C 5 pz Ryd( 3p) 0.00022 0.68038 125 C 5 pz Ryd( 5p) 0.00025 3.29873 126 C 5 dxy Ryd( 3d) 0.00024 1.09582 127 C 5 dxy Ryd( 4d) 0.00020 3.29056 128 C 5 dxz Ryd( 3d) 0.00241 0.93850 129 C 5 dxz Ryd( 4d) 0.00018 3.27984 130 C 5 dyz Ryd( 3d) 0.00156 1.69762 131 C 5 dyz Ryd( 4d) 0.00052 3.68573 132 C 5 dx2y2 Ryd( 3d) 0.00127 1.79086 133 C 5 dx2y2 Ryd( 4d) 0.00035 3.49528 134 C 5 dz2 Ryd( 3d) 0.00455 1.37623 135 C 5 dz2 Ryd( 4d) 0.00036 3.66408 136 C 6 S Cor( 1S) 1.99896 -10.06973 137 C 6 S Val( 2S) 0.94658 -0.20306 138 C 6 S Ryd( 4S) 0.00166 1.12740 139 C 6 S Ryd( 3S) 0.00028 1.05604 140 C 6 S Ryd( 5S) 0.00001 21.34262 141 C 6 px Val( 2p) 0.99732 -0.15130 142 C 6 px Ryd( 4p) 0.00104 0.47027 143 C 6 px Ryd( 3p) 0.00041 0.28204 144 C 6 px Ryd( 5p) 0.00002 2.75695 145 C 6 py Val( 2p) 1.16103 -0.11431 146 C 6 py Ryd( 4p) 0.00513 0.96152 147 C 6 py Ryd( 3p) 0.00030 0.39927 148 C 6 py Ryd( 5p) 0.00006 3.40419 149 C 6 pz Val( 2p) 1.09346 -0.10041 150 C 6 pz Ryd( 4p) 0.00608 0.90458 151 C 6 pz Ryd( 3p) 0.00038 0.58020 152 C 6 pz Ryd( 5p) 0.00020 3.43030 153 C 6 dxy Ryd( 3d) 0.00048 1.34575 154 C 6 dxy Ryd( 4d) 0.00007 2.91312 155 C 6 dxz Ryd( 3d) 0.00030 1.40060 156 C 6 dxz Ryd( 4d) 0.00012 2.95076 157 C 6 dyz Ryd( 3d) 0.00086 2.06283 158 C 6 dyz Ryd( 4d) 0.00077 3.50878 159 C 6 dx2y2 Ryd( 3d) 0.00138 1.71627 160 C 6 dx2y2 Ryd( 4d) 0.00012 3.26756 161 C 6 dz2 Ryd( 3d) 0.00137 2.13743 162 C 6 dz2 Ryd( 4d) 0.00013 3.46027 163 H 7 S Val( 1S) 0.76743 0.01819 164 H 7 S Ryd( 2S) 0.00074 1.07227 165 H 7 S Ryd( 3S) 0.00020 1.89104 166 H 7 px Ryd( 2p) 0.00022 1.88752 167 H 7 py Ryd( 2p) 0.00031 2.80184 168 H 7 pz Ryd( 2p) 0.00013 2.62010 169 Cl 8 S Cor( 1S) 2.00000 -100.27586 170 Cl 8 S Cor( 2S) 1.99969 -10.47503 171 Cl 8 S Val( 3S) 1.83282 -1.02587 172 Cl 8 S Ryd( 5S) 0.00197 1.01808 173 Cl 8 S Ryd( 4S) 0.00009 0.91789 174 Cl 8 S Ryd( 6S) 0.00000 17.48335 175 Cl 8 S Ryd( 7S) 0.00000 207.71314 176 Cl 8 px Cor( 2p) 1.99999 -7.24531 177 Cl 8 px Val( 3p) 1.91201 -0.34415 178 Cl 8 px Ryd( 4p) 0.00178 0.43635 179 Cl 8 px Ryd( 5p) 0.00011 0.91407 180 Cl 8 px Ryd( 6p) 0.00000 3.73929 181 Cl 8 px Ryd( 7p) 0.00000 23.56355 182 Cl 8 py Cor( 2p) 1.99999 -7.24471 183 Cl 8 py Val( 3p) 1.96960 -0.34544 184 Cl 8 py Ryd( 4p) 0.00229 0.45763 185 Cl 8 py Ryd( 5p) 0.00011 1.02762 186 Cl 8 py Ryd( 6p) 0.00001 4.04671 187 Cl 8 py Ryd( 7p) 0.00000 23.50610 188 Cl 8 pz Cor( 2p) 1.99991 -7.25284 189 Cl 8 pz Val( 3p) 1.23332 -0.29540 190 Cl 8 pz Ryd( 4p) 0.00345 0.42716 191 Cl 8 pz Ryd( 5p) 0.00014 1.04322 192 Cl 8 pz Ryd( 6p) 0.00001 5.39566 193 Cl 8 pz Ryd( 7p) 0.00000 23.06876 194 Cl 8 dxy Ryd( 3d) 0.00007 0.71403 195 Cl 8 dxy Ryd( 4d) 0.00001 2.14193 196 Cl 8 dxz Ryd( 3d) 0.00321 0.88037 197 Cl 8 dxz Ryd( 4d) 0.00006 2.38412 198 Cl 8 dyz Ryd( 3d) 0.00102 1.17632 199 Cl 8 dyz Ryd( 4d) 0.00002 2.59058 200 Cl 8 dx2y2 Ryd( 3d) 0.00009 0.76123 201 Cl 8 dx2y2 Ryd( 4d) 0.00002 2.24279 202 Cl 8 dz2 Ryd( 3d) 0.00406 1.71589 203 Cl 8 dz2 Ryd( 4d) 0.00006 2.76699 204 H 9 S Val( 1S) 0.76743 0.01819 205 H 9 S Ryd( 2S) 0.00074 1.07227 206 H 9 S Ryd( 3S) 0.00020 1.89104 207 H 9 px Ryd( 2p) 0.00022 1.88752 208 H 9 py Ryd( 2p) 0.00031 2.80184 209 H 9 pz Ryd( 2p) 0.00013 2.62010 210 H 10 S Val( 1S) 0.75000 0.03011 211 H 10 S Ryd( 2S) 0.00102 1.19780 212 H 10 S Ryd( 3S) 0.00016 1.72189 213 H 10 px Ryd( 2p) 0.00017 1.92719 214 H 10 py Ryd( 2p) 0.00029 2.79237 215 H 10 pz Ryd( 2p) 0.00018 2.69921 216 N 11 S Cor( 1S) 1.99944 -14.42092 217 N 11 S Val( 2S) 1.08993 -0.54246 218 N 11 S Ryd( 4S) 0.00435 1.25069 219 N 11 S Ryd( 3S) 0.00047 0.92717 220 N 11 S Ryd( 5S) 0.00001 35.27137 221 N 11 px Val( 2p) 1.15995 -0.33516 222 N 11 px Ryd( 4p) 0.00156 0.66054 223 N 11 px Ryd( 3p) 0.00033 0.55793 224 N 11 px Ryd( 5p) 0.00004 3.63771 225 N 11 py Val( 2p) 1.00205 -0.28382 226 N 11 py Ryd( 4p) 0.01822 1.12564 227 N 11 py Ryd( 3p) 0.00022 0.59481 228 N 11 py Ryd( 5p) 0.00004 4.49862 229 N 11 pz Val( 2p) 1.20041 -0.31814 230 N 11 pz Ryd( 4p) 0.01066 0.94045 231 N 11 pz Ryd( 3p) 0.00122 0.64040 232 N 11 pz Ryd( 5p) 0.00005 4.30336 233 N 11 dxy Ryd( 3d) 0.00467 1.86597 234 N 11 dxy Ryd( 4d) 0.00001 4.42922 235 N 11 dxz Ryd( 3d) 0.00105 1.74168 236 N 11 dxz Ryd( 4d) 0.00001 4.44045 237 N 11 dyz Ryd( 3d) 0.00386 2.49133 238 N 11 dyz Ryd( 4d) 0.00022 5.06459 239 N 11 dx2y2 Ryd( 3d) 0.00272 2.25156 240 N 11 dx2y2 Ryd( 4d) 0.00011 4.73257 241 N 11 dz2 Ryd( 3d) 0.00274 2.14705 242 N 11 dz2 Ryd( 4d) 0.00008 4.83116 243 O 12 S Cor( 1S) 1.99979 -18.95876 244 O 12 S Val( 2S) 1.74844 -0.91840 245 O 12 S Ryd( 3S) 0.00142 1.42414 246 O 12 S Ryd( 4S) 0.00017 1.96234 247 O 12 S Ryd( 5S) 0.00000 49.37328 248 O 12 px Val( 2p) 1.44643 -0.29725 249 O 12 px Ryd( 3p) 0.00156 0.56134 250 O 12 px Ryd( 4p) 0.00019 0.83294 251 O 12 px Ryd( 5p) 0.00000 4.93590 252 O 12 py Val( 2p) 1.40153 -0.28462 253 O 12 py Ryd( 3p) 0.00226 0.67221 254 O 12 py Ryd( 4p) 0.00016 0.98144 255 O 12 py Ryd( 5p) 0.00007 5.34272 256 O 12 pz Val( 2p) 1.76492 -0.30369 257 O 12 pz Ryd( 3p) 0.00234 0.73528 258 O 12 pz Ryd( 4p) 0.00016 0.90388 259 O 12 pz Ryd( 5p) 0.00002 5.18763 260 O 12 dxy Ryd( 3d) 0.00275 1.81046 261 O 12 dxy Ryd( 4d) 0.00002 6.82064 262 O 12 dxz Ryd( 3d) 0.00131 1.63970 263 O 12 dxz Ryd( 4d) 0.00002 6.68479 264 O 12 dyz Ryd( 3d) 0.00361 2.08243 265 O 12 dyz Ryd( 4d) 0.00002 6.99901 266 O 12 dx2y2 Ryd( 3d) 0.00296 1.98721 267 O 12 dx2y2 Ryd( 4d) 0.00003 6.91454 268 O 12 dz2 Ryd( 3d) 0.00244 1.84723 269 O 12 dz2 Ryd( 4d) 0.00003 6.86409 270 O 13 S Cor( 1S) 1.99979 -18.95876 271 O 13 S Val( 2S) 1.74844 -0.91840 272 O 13 S Ryd( 3S) 0.00142 1.42414 273 O 13 S Ryd( 4S) 0.00017 1.96234 274 O 13 S Ryd( 5S) 0.00000 49.37328 275 O 13 px Val( 2p) 1.44643 -0.29725 276 O 13 px Ryd( 3p) 0.00156 0.56134 277 O 13 px Ryd( 4p) 0.00019 0.83294 278 O 13 px Ryd( 5p) 0.00000 4.93590 279 O 13 py Val( 2p) 1.40153 -0.28462 280 O 13 py Ryd( 3p) 0.00226 0.67221 281 O 13 py Ryd( 4p) 0.00016 0.98144 282 O 13 py Ryd( 5p) 0.00007 5.34272 283 O 13 pz Val( 2p) 1.76492 -0.30369 284 O 13 pz Ryd( 3p) 0.00234 0.73528 285 O 13 pz Ryd( 4p) 0.00016 0.90388 286 O 13 pz Ryd( 5p) 0.00002 5.18763 287 O 13 dxy Ryd( 3d) 0.00275 1.81046 288 O 13 dxy Ryd( 4d) 0.00002 6.82064 289 O 13 dxz Ryd( 3d) 0.00131 1.63970 290 O 13 dxz Ryd( 4d) 0.00002 6.68479 291 O 13 dyz Ryd( 3d) 0.00361 2.08243 292 O 13 dyz Ryd( 4d) 0.00002 6.99901 293 O 13 dx2y2 Ryd( 3d) 0.00296 1.98721 294 O 13 dx2y2 Ryd( 4d) 0.00003 6.91454 295 O 13 dz2 Ryd( 3d) 0.00244 1.84723 296 O 13 dz2 Ryd( 4d) 0.00003 6.86409 297 H 14 S Val( 1S) 0.75000 0.03011 298 H 14 S Ryd( 2S) 0.00102 1.19780 299 H 14 S Ryd( 3S) 0.00016 1.72189 300 H 14 px Ryd( 2p) 0.00017 1.92719 301 H 14 py Ryd( 2p) 0.00029 2.79237 302 H 14 pz Ryd( 2p) 0.00018 2.69921 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 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 Cl 8 Population inversion found on atom N 11 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.16642 1.99903 4.14612 0.02127 6.16642 C 2 0.06581 1.99875 3.91316 0.02227 5.93419 C 3 -0.16642 1.99903 4.14612 0.02127 6.16642 C 4 -0.21851 1.99896 4.19839 0.02116 6.21851 C 5 -0.01856 1.99857 3.99139 0.02860 6.01856 C 6 -0.21851 1.99896 4.19839 0.02116 6.21851 H 7 0.23098 0.00000 0.76743 0.00159 0.76902 Cl 8 0.03409 9.99958 6.94774 0.01858 16.96591 H 9 0.23098 0.00000 0.76743 0.00159 0.76902 H 10 0.24818 0.00000 0.75000 0.00182 0.75182 N 11 0.49555 1.99944 4.45235 0.05266 6.50445 O 12 -0.38267 1.99979 6.36133 0.02155 8.38267 O 13 -0.38267 1.99979 6.36133 0.02155 8.38267 H 14 0.24818 0.00000 0.75000 0.00182 0.75182 ======================================================================= * Total * -0.00000 27.99192 51.75119 0.25689 80.00000 Natural Population -------------------------------------------------------- Core 27.99192 ( 99.9711% of 28) Valence 51.75119 ( 99.5215% of 52) Natural Minimal Basis 79.74311 ( 99.6789% of 80) Natural Rydberg Basis 0.25689 ( 0.3211% of 80) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.20)4p( 0.01) C 2 [core]2S( 0.87)2p( 3.04)4p( 0.01) C 3 [core]2S( 0.95)2p( 3.20)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.25)4p( 0.01) C 5 [core]2S( 0.94)2p( 3.06)3d( 0.01)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.25)4p( 0.01) H 7 1S( 0.77) Cl 8 [core]3S( 1.83)3p( 5.11)3d( 0.01)4p( 0.01) H 9 1S( 0.77) H 10 1S( 0.75) N 11 [core]2S( 1.09)2p( 3.36)3d( 0.02)4p( 0.03) O 12 [core]2S( 1.75)2p( 4.61)3p( 0.01)3d( 0.01) O 13 [core]2S( 1.75)2p( 4.61)3p( 0.01)3d( 0.01) H 14 1S( 0.75) 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 75.17408 4.82592 14 17 0 9 7 6 0.44 2(2) 1.90 75.17408 4.82592 14 17 0 9 7 6 0.44 3(1) 1.80 75.89314 4.10686 14 15 0 11 4 5 0.50 4(2) 1.80 75.89314 4.10686 14 15 0 11 4 5 0.50 5(1) 1.70 75.89314 4.10686 14 15 0 11 4 5 0.50 6(2) 1.70 75.89314 4.10686 14 15 0 11 4 5 0.50 7(1) 1.60 77.72615 2.27385 14 18 0 8 1 5 0.50 8(2) 1.60 77.72615 2.27385 14 18 0 8 1 5 0.50 9(1) 1.50 77.72615 2.27385 14 18 0 8 1 5 0.50 10(2) 1.50 77.72615 2.27385 14 18 0 8 1 5 0.50 11(1) 1.60 77.72615 2.27385 14 18 0 8 1 5 0.50 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 27.99193 ( 99.971% of 28) Valence Lewis 49.73422 ( 95.643% of 52) ================== ============================ Total Lewis 77.72615 ( 97.158% of 80) ----------------------------------------------------- Valence non-Lewis 2.11162 ( 2.640% of 80) Rydberg non-Lewis 0.16222 ( 0.203% of 80) ================== ============================ Total non-Lewis 2.27385 ( 2.842% of 80) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97481) BD ( 1) C 1 - C 2 ( 49.02%) 0.7002* C 1 s( 34.54%)p 1.89( 65.32%)d 0.00( 0.15%) 0.0001 0.5875 -0.0121 -0.0025 0.0005 0.0000 0.0000 0.0000 0.0000 -0.6883 -0.0065 0.0109 -0.0027 -0.4224 0.0291 0.0034 0.0011 -0.0000 -0.0000 -0.0000 -0.0000 0.0140 0.0106 -0.0332 -0.0004 0.0025 -0.0062 ( 50.98%) 0.7140* C 2 s( 37.98%)p 1.63( 61.95%)d 0.00( 0.08%) -0.0000 0.6162 -0.0006 -0.0034 -0.0004 0.0000 0.0000 0.0000 0.0000 0.7068 -0.0150 -0.0072 -0.0013 0.3453 0.0202 -0.0044 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0080 0.0101 -0.0232 -0.0001 0.0018 -0.0081 2. (1.96809) BD ( 1) C 1 - C 6 ( 50.01%) 0.7071* C 1 s( 35.96%)p 1.78( 63.94%)d 0.00( 0.10%) -0.0000 0.5994 -0.0170 0.0018 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0227 -0.0413 0.0058 -0.0009 0.7980 -0.0128 -0.0127 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0092 0.0013 -0.0145 0.0068 0.0242 0.0105 ( 49.99%) 0.7071* C 6 s( 35.54%)p 1.81( 64.33%)d 0.00( 0.14%) -0.0002 0.5960 -0.0125 -0.0051 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.0233 -0.0416 0.0052 -0.0015 -0.8004 0.0130 0.0119 -0.0024 0.0000 0.0000 -0.0000 -0.0000 0.0079 -0.0023 -0.0124 0.0083 0.0323 0.0046 3. (1.65093) BD ( 2) C 1 - C 6 ( 48.02%) 0.6930* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9995 0.0138 0.0194 0.0027 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0156 0.0002 0.0128 0.0085 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 ( 51.98%) 0.7209* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9995 0.0170 0.0176 0.0025 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0149 0.0006 -0.0140 -0.0047 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 4. (1.97454) BD ( 1) C 1 - H 14 ( 62.42%) 0.7900* C 1 s( 29.37%)p 2.40( 70.59%)d 0.00( 0.04%) -0.0003 0.5414 0.0229 0.0009 -0.0003 0.0000 0.0000 0.0000 0.0000 0.7236 0.0089 0.0042 -0.0022 -0.4268 -0.0054 0.0021 0.0037 -0.0000 -0.0000 -0.0000 -0.0000 -0.0107 -0.0109 -0.0121 -0.0049 0.0035 -0.0031 ( 37.58%) 0.6131* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0014 0.0009 0.0000 -0.0170 0.0134 5. (1.97481) BD ( 1) C 2 - C 3 ( 50.98%) 0.7140* C 2 s( 37.98%)p 1.63( 61.95%)d 0.00( 0.08%) -0.0000 0.6162 -0.0006 -0.0034 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.7068 0.0150 0.0072 0.0013 0.3453 0.0202 -0.0044 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0080 -0.0101 -0.0232 -0.0001 0.0018 -0.0081 ( 49.02%) 0.7002* C 3 s( 34.54%)p 1.89( 65.32%)d 0.00( 0.15%) 0.0001 0.5875 -0.0121 -0.0025 0.0005 0.0000 0.0000 0.0000 0.0000 0.6883 0.0065 -0.0109 0.0027 -0.4224 0.0291 0.0034 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0140 -0.0106 -0.0332 -0.0004 0.0025 -0.0062 6. (1.64231) BD ( 2) C 2 - C 3 ( 55.28%) 0.7435* C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0070 0.0105 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0059 -0.0055 0.0056 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 44.72%) 0.6687* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0038 0.0143 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0226 0.0057 0.0013 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.98809) BD ( 1) C 2 - N 11 ( 37.12%) 0.6093* C 2 s( 23.89%)p 3.18( 76.00%)d 0.00( 0.10%) -0.0002 0.4887 -0.0068 0.0095 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8718 -0.0004 -0.0007 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.0015 0.0281 0.0145 ( 62.88%) 0.7929* N 11 s( 35.86%)p 1.79( 64.08%)d 0.00( 0.06%) 0.0001 0.5975 0.0395 0.0012 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7999 0.0267 0.0184 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0089 -0.0011 0.0228 0.0019 8. (1.96809) BD ( 1) C 3 - C 4 ( 50.01%) 0.7071* C 3 s( 35.96%)p 1.78( 63.94%)d 0.00( 0.10%) -0.0000 0.5994 -0.0170 0.0018 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0227 0.0413 -0.0058 0.0009 0.7980 -0.0128 -0.0127 0.0018 0.0000 0.0000 0.0000 0.0000 0.0092 -0.0013 -0.0145 0.0068 0.0242 0.0105 ( 49.99%) 0.7071* C 4 s( 35.54%)p 1.81( 64.33%)d 0.00( 0.14%) -0.0002 0.5960 -0.0125 -0.0051 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0416 -0.0052 0.0015 -0.8004 0.0130 0.0119 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.0079 0.0023 -0.0124 0.0083 0.0323 0.0046 9. (1.97454) BD ( 1) C 3 - H 10 ( 62.42%) 0.7900* C 3 s( 29.37%)p 2.40( 70.59%)d 0.00( 0.04%) 0.0003 -0.5414 -0.0229 -0.0009 0.0003 0.0000 0.0000 0.0000 0.0000 0.7236 0.0089 0.0042 -0.0022 0.4268 0.0054 -0.0021 -0.0037 0.0000 0.0000 0.0000 0.0000 -0.0107 -0.0109 0.0121 0.0049 -0.0035 0.0031 ( 37.58%) 0.6131* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0014 -0.0009 0.0000 -0.0170 -0.0134 10. (1.97950) BD ( 1) C 4 - C 5 ( 49.45%) 0.7032* C 4 s( 35.11%)p 1.84( 64.76%)d 0.00( 0.12%) 0.0000 0.5923 -0.0164 0.0022 -0.0004 0.0000 0.0000 0.0000 0.0000 0.6844 0.0039 -0.0116 -0.0000 0.4212 -0.0407 -0.0018 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0136 0.0101 -0.0306 0.0015 -0.0027 -0.0021 ( 50.55%) 0.7110* C 5 s( 38.55%)p 1.59( 61.37%)d 0.00( 0.08%) 0.0000 0.6208 -0.0066 0.0029 0.0002 0.0000 0.0000 0.0000 0.0000 -0.7067 0.0162 0.0052 -0.0017 -0.3370 -0.0177 0.0068 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0102 0.0130 -0.0180 -0.0076 0.0101 -0.0072 11. (1.64988) BD ( 2) C 4 - C 5 ( 48.59%) 0.6971* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9996 0.0075 0.0173 0.0021 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0207 0.0042 -0.0046 0.0030 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 ( 51.41%) 0.7170* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9997 0.0064 0.0177 0.0055 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0064 -0.0059 0.0032 -0.0128 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 12. (1.97755) BD ( 1) C 4 - H 9 ( 61.60%) 0.7848* C 4 s( 29.22%)p 2.42( 70.73%)d 0.00( 0.05%) 0.0003 -0.5401 -0.0214 -0.0033 0.0002 0.0000 0.0000 0.0000 0.0000 0.7268 0.0078 0.0012 -0.0017 -0.4229 -0.0129 0.0001 0.0018 0.0000 0.0000 0.0000 0.0000 0.0120 0.0097 0.0143 0.0030 0.0031 0.0021 ( 38.40%) 0.6197* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0011 0.0000 -0.0175 0.0095 13. (1.97950) BD ( 1) C 5 - C 6 ( 50.55%) 0.7110* C 5 s( 38.55%)p 1.59( 61.37%)d 0.00( 0.08%) 0.0000 0.6208 -0.0066 0.0029 0.0002 0.0000 0.0000 0.0000 0.0000 0.7067 -0.0162 -0.0052 0.0017 -0.3370 -0.0177 0.0068 -0.0057 0.0000 0.0000 0.0000 0.0000 -0.0102 -0.0130 -0.0180 -0.0076 0.0101 -0.0072 ( 49.45%) 0.7032* C 6 s( 35.11%)p 1.84( 64.76%)d 0.00( 0.12%) 0.0000 0.5923 -0.0164 0.0022 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.6844 -0.0039 0.0116 0.0000 0.4212 -0.0407 -0.0018 -0.0019 0.0000 0.0000 -0.0000 -0.0000 -0.0136 -0.0101 -0.0306 0.0015 -0.0027 -0.0021 14. (1.98811) BD ( 1) C 5 -Cl 8 ( 46.24%) 0.6800* C 5 s( 22.58%)p 3.41( 76.96%)d 0.02( 0.45%) -0.0000 0.4749 0.0155 -0.0083 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8771 -0.0037 -0.0098 -0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0138 0.0089 0.0654 -0.0016 ( 53.76%) 0.7332*Cl 8 s( 17.66%)p 4.64( 81.99%)d 0.02( 0.35%) 0.0000 0.0002 0.4184 0.0386 0.0020 -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 -0.0001 -0.9041 0.0495 -0.0085 -0.0009 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0008 -0.0005 0.0587 0.0067 15. (1.97755) BD ( 1) C 6 - H 7 ( 61.60%) 0.7848* C 6 s( 29.22%)p 2.42( 70.73%)d 0.00( 0.05%) -0.0003 0.5401 0.0214 0.0033 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.7268 0.0078 0.0012 -0.0017 0.4229 0.0129 -0.0001 -0.0018 0.0000 0.0000 -0.0000 -0.0000 0.0120 0.0097 -0.0143 -0.0030 -0.0031 -0.0021 ( 38.40%) 0.6197* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0011 0.0000 -0.0175 -0.0095 16. (1.99572) BD ( 1) N 11 - O 12 ( 49.03%) 0.7002* N 11 s( 31.98%)p 2.12( 67.93%)d 0.00( 0.09%) 0.0001 0.5649 -0.0252 -0.0014 -0.0007 0.0000 0.0000 0.0000 0.0000 0.7058 -0.0362 0.0058 -0.0023 -0.4219 0.0430 0.0025 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.0063 -0.0177 -0.0056 -0.0050 -0.0018 ( 50.97%) 0.7139* O 12 s( 24.86%)p 3.01( 74.72%)d 0.02( 0.42%) 0.0000 0.4981 -0.0216 0.0043 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7670 0.0338 0.0084 -0.0009 0.3969 -0.0094 -0.0060 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0470 -0.0029 -0.0429 -0.0033 -0.0120 -0.0011 17. (1.98627) BD ( 2) N 11 - O 12 ( 39.33%) 0.6271* N 11 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0341 -0.0170 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0426 -0.0010 -0.0158 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 60.67%) 0.7789* O 12 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0081 0.0121 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0455 -0.0014 0.0293 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99572) BD ( 1) N 11 - O 13 ( 49.03%) 0.7002* N 11 s( 31.98%)p 2.12( 67.93%)d 0.00( 0.09%) 0.0001 0.5649 -0.0252 -0.0014 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.7058 0.0362 -0.0058 0.0023 -0.4219 0.0430 0.0025 0.0018 0.0000 0.0000 0.0000 0.0000 0.0226 0.0063 -0.0177 -0.0056 -0.0050 -0.0018 ( 50.97%) 0.7139* O 13 s( 24.86%)p 3.01( 74.72%)d 0.02( 0.42%) 0.0000 0.4981 -0.0216 0.0043 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7670 -0.0338 -0.0084 0.0009 0.3969 -0.0094 -0.0060 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0470 0.0029 -0.0429 -0.0033 -0.0120 -0.0011 19. (1.99904) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 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 20. (1.99876) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 21. (1.99904) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -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 22. (1.99896) CR ( 1) C 4 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 23. (1.99857) CR ( 1) C 5 s(100.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99896) CR ( 1) C 6 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 25. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 26. (1.99969) CR ( 2)Cl 8 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 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 27. (1.99999) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99999) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 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 1.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99991) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) -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 -1.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 30. (1.99944) CR ( 1) N 11 s(100.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 31. (1.99979) CR ( 1) O 12 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 0.0002 -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 32. (1.99979) CR ( 1) O 13 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 -0.0002 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 33. (1.99170) LP ( 1)Cl 8 s( 82.46%)p 0.21( 17.52%)d 0.00( 0.01%) -0.0000 -0.0003 0.9080 -0.0098 -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 0.0002 0.4183 -0.0149 -0.0033 -0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0008 -0.0109 -0.0024 34. (1.97034) LP ( 2)Cl 8 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0160 -0.0017 -0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0109 0.0005 0.0000 0.0000 0.0000 0.0000 35. (1.91288) LP ( 3)Cl 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9998 0.0146 -0.0013 0.0004 -0.0006 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 -0.0154 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.98145) LP ( 1) O 12 s( 75.02%)p 0.33( 24.95%)d 0.00( 0.03%) -0.0003 0.8661 0.0074 -0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 0.4236 -0.0060 -0.0018 0.0012 -0.2646 0.0013 -0.0012 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0133 0.0001 0.0118 0.0009 -0.0002 0.0002 37. (1.89992) LP ( 2) O 12 s( 0.13%)p99.99( 99.68%)d 1.50( 0.19%) -0.0001 0.0350 -0.0076 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.4766 0.0100 -0.0019 -0.0019 0.8772 0.0101 -0.0014 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0196 0.0003 0.0199 -0.0020 0.0336 -0.0019 38. (1.98145) LP ( 1) O 13 s( 75.02%)p 0.33( 24.95%)d 0.00( 0.03%) -0.0003 0.8661 0.0074 -0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4236 0.0060 0.0018 -0.0012 -0.2646 0.0013 -0.0012 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0133 -0.0001 0.0118 0.0009 -0.0002 0.0002 39. (1.89992) LP ( 2) O 13 s( 0.13%)p99.99( 99.68%)d 1.50( 0.19%) -0.0001 0.0350 -0.0076 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4766 -0.0100 0.0019 0.0019 0.8772 0.0101 -0.0014 0.0004 0.0000 0.0000 0.0000 0.0000 0.0196 -0.0003 0.0199 -0.0020 0.0336 -0.0019 40. (1.45055) LP ( 3) O 13 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0064 0.0094 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0432 -0.0004 0.0291 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (0.00648) RY*( 1) C 1 s( 0.29%)p99.99( 89.41%)d35.86( 10.30%) 0.0000 -0.0204 0.0457 -0.0183 0.0061 -0.0000 -0.0000 -0.0000 -0.0000 0.0236 -0.6520 0.0338 -0.0140 -0.0089 0.6826 -0.0318 0.0081 -0.0000 0.0000 0.0000 0.0000 -0.1456 0.2308 -0.0346 0.0629 -0.1155 0.1003 42. (0.00319) RY*( 2) C 1 s( 0.78%)p99.99( 94.90%)d 5.53( 4.32%) 0.0000 0.0099 0.0784 -0.0387 0.0079 -0.0000 -0.0000 -0.0000 -0.0000 0.0095 0.6557 -0.1735 -0.0018 0.0393 0.6918 0.0039 -0.0933 0.0000 -0.0000 -0.0000 -0.0000 0.0962 -0.1268 -0.1215 0.0402 0.0174 -0.0338 43. (0.00135) RY*( 3) C 1 s( 0.00%)p 1.00( 84.79%)d 0.18( 15.21%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0134 0.8697 0.2973 0.0550 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.2519 0.0189 -0.1938 0.2252 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 44. (0.00079) RY*( 4) C 1 s( 42.69%)p 0.31( 13.24%)d 1.03( 44.06%) -0.0000 0.0052 0.6513 -0.0487 0.0184 -0.0000 -0.0000 -0.0000 -0.0000 -0.0129 -0.2121 -0.1024 0.1477 0.0038 -0.0102 -0.2332 -0.0218 0.0000 -0.0000 -0.0000 -0.0000 0.5359 -0.3484 0.1450 -0.0451 0.0463 0.0828 45. (0.00053) RY*( 5) C 1 s( 9.21%)p 4.91( 45.25%)d 4.95( 45.54%) 0.0000 -0.0028 0.2979 0.0562 -0.0133 -0.0000 -0.0000 -0.0000 -0.0000 -0.0009 -0.0090 0.2908 -0.1170 0.0084 0.0486 0.4615 -0.3725 0.0000 -0.0000 -0.0000 -0.0000 0.0515 0.2791 0.1412 -0.1680 0.4753 -0.3175 46. (0.00046) RY*( 6) C 1 s( 0.00%)p 1.00( 2.29%)d42.70( 97.71%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0123 -0.0326 0.1264 -0.0754 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.2204 0.3142 0.8156 0.4058 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 47. (0.00034) RY*( 7) C 1 s( 9.74%)p 7.51( 73.13%)d 1.76( 17.12%) 0.0000 0.0020 0.2390 -0.1994 -0.0231 0.0000 0.0000 0.0000 0.0000 -0.0036 -0.0164 -0.1241 0.4142 0.0186 -0.0510 0.6510 0.3426 0.0000 -0.0000 -0.0000 -0.0000 -0.0424 -0.0041 -0.2556 0.0317 -0.2964 -0.1235 48. (0.00019) RY*( 8) C 1 s( 37.21%)p 0.33( 12.45%)d 1.35( 50.34%) -0.0000 0.0148 0.5567 0.2479 -0.0217 -0.0000 -0.0000 -0.0000 -0.0000 -0.0252 0.2246 0.1210 0.0294 0.0103 -0.1045 -0.1430 -0.1627 0.0000 -0.0000 -0.0000 -0.0000 -0.5060 0.2293 0.0974 0.0387 -0.3404 0.2606 49. (0.00020) RY*( 9) C 1 s( 2.37%)p 4.08( 9.67%)d37.09( 87.96%) 0.0000 -0.0326 0.1363 0.0628 0.0117 -0.0000 -0.0000 -0.0000 -0.0000 0.0124 -0.0113 0.2089 -0.1527 -0.0002 -0.1165 -0.1108 -0.0601 0.0000 -0.0000 -0.0000 -0.0000 0.1900 0.1562 -0.7980 0.3943 0.1374 0.0886 50. (0.00011) RY*(10) C 1 s( 38.06%)p 1.43( 54.25%)d 0.20( 7.68%) 0.0000 -0.0046 -0.1220 0.5978 -0.0913 -0.0000 -0.0000 -0.0000 -0.0000 0.0076 0.0734 0.3106 0.5640 -0.0020 0.1086 -0.1182 0.3111 0.0000 -0.0000 -0.0000 -0.0000 0.1546 0.1281 0.0383 -0.0586 0.1778 0.0014 51. (0.00009) RY*(11) C 1 s( 0.00%)p 1.00( 8.55%)d10.70( 91.45%) 52. (0.00007) RY*(12) C 1 s( 31.29%)p 1.42( 44.30%)d 0.78( 24.41%) 53. (0.00005) RY*(13) C 1 s( 0.00%)p 1.00( 92.01%)d 0.09( 7.99%) 54. (0.00004) RY*(14) C 1 s( 1.85%)p 3.10( 5.73%)d50.05( 92.42%) 55. (0.00002) RY*(15) C 1 s( 14.51%)p 3.84( 55.73%)d 2.05( 29.76%) 56. (0.00001) RY*(16) C 1 s( 0.00%)p 1.00( 8.76%)d10.42( 91.24%) 57. (0.00000) RY*(17) C 1 s( 19.03%)p 2.75( 52.39%)d 1.50( 28.58%) 58. (0.00000) RY*(18) C 1 s( 79.80%)p 0.23( 18.53%)d 0.02( 1.68%) 59. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00( 6.37%)d14.69( 93.63%) 60. (0.00000) RY*(20) C 1 s( 2.29%)p 3.94( 9.02%)d38.71( 88.69%) 61. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00( 97.28%)d 0.03( 2.72%) 62. (0.00001) RY*(22) C 1 s( 11.02%)p 2.01( 22.13%)d 6.06( 66.85%) 63. (0.00725) RY*( 1) C 2 s( 0.00%)p 1.00( 99.05%)d 0.01( 0.95%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0200 0.9928 0.0183 -0.0652 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0254 0.0939 0.0000 -0.0000 -0.0000 -0.0000 64. (0.00648) RY*( 2) C 2 s( 0.61%)p99.99( 90.25%)d15.05( 9.14%) -0.0000 -0.0179 0.0667 0.0360 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0149 0.9484 0.0007 0.0532 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.1648 -0.2017 -0.0739 -0.1347 65. (0.00084) RY*( 3) C 2 s( 77.68%)p 0.05( 3.72%)d 0.24( 18.60%) -0.0000 0.0097 0.8812 -0.0119 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0178 -0.1024 0.0850 -0.1386 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0832 -0.0127 -0.3555 -0.2291 66. (0.00077) RY*( 4) C 2 s( 0.00%)p 1.00( 42.97%)d 1.33( 57.03%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 0.0397 0.6069 -0.2443 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4860 -0.5781 0.0000 0.0000 0.0000 0.0000 67. (0.00072) RY*( 5) C 2 s( 0.00%)p 1.00( 88.19%)d 0.13( 11.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 0.7766 -0.5275 0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0157 0.1712 0.2968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. (0.00058) RY*( 6) C 2 s( 0.43%)p 7.71( 3.30%)d99.99( 96.28%) 0.0000 0.0062 0.0602 0.0247 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0105 -0.1801 0.0122 -0.0158 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.4283 -0.2378 0.5403 -0.6564 69. (0.00055) RY*( 7) C 2 s( 0.00%)p 1.00( 6.18%)d15.18( 93.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 0.1879 0.1450 0.0738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6578 0.4905 -0.5146 -0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. (0.00048) RY*( 8) C 2 s( 0.00%)p 1.00( 13.82%)d 6.24( 86.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 -0.3042 -0.1849 -0.1070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4639 0.3331 0.7319 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. (0.00042) RY*( 9) C 2 s( 0.00%)p 1.00( 34.93%)d 1.86( 65.07%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0126 -0.5783 -0.1202 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7984 0.1154 -0.0000 0.0000 -0.0000 -0.0000 72. (0.00020) RY*(10) C 2 s( 9.43%)p 1.69( 15.92%)d 7.92( 74.65%) 0.0000 0.0302 -0.0994 0.2873 0.0308 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0113 -0.2031 0.2909 0.1823 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5945 -0.3759 -0.4573 0.2066 73. (0.00014) RY*(11) C 2 s( 62.33%)p 0.43( 26.79%)d 0.17( 10.88%) -0.0000 -0.0088 0.0037 0.7853 -0.0808 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0081 0.0505 0.2423 -0.4545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2352 -0.0575 0.2118 0.0731 74. (0.00012) RY*(12) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0037 -0.0015 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5930 0.8051 0.0074 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. (0.00012) RY*(13) C 2 s( 17.97%)p 1.55( 27.82%)d 3.02( 54.21%) 0.0000 0.0044 0.3747 0.1978 0.0129 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0230 0.0256 -0.5196 0.0838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3912 0.1604 0.3382 0.4990 76. (0.00006) RY*(14) C 2 s( 17.98%)p 2.91( 52.26%)d 1.66( 29.76%) 77. (0.00006) RY*(15) C 2 s( 0.00%)p 1.00( 93.71%)d 0.07( 6.29%) 78. (0.00002) RY*(16) C 2 s( 0.00%)p 1.00( 29.36%)d 2.41( 70.64%) 79. (0.00001) RY*(17) C 2 s( 7.57%)p10.35( 78.43%)d 1.85( 14.00%) 80. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 98.68%)d 0.01( 1.32%) 81. (0.00001) RY*(19) C 2 s( 98.13%)p 0.01( 0.85%)d 0.01( 1.02%) 82. (0.00001) RY*(20) C 2 s( 8.02%)p 0.09( 0.74%)d11.37( 91.24%) 83. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 84.64%)d 0.18( 15.36%) 84. (0.00000) RY*(22) C 2 s( 0.00%)p 1.00( 8.49%)d10.78( 91.51%) 85. (0.00648) RY*( 1) C 3 s( 0.29%)p99.99( 89.41%)d35.86( 10.30%) 0.0000 -0.0204 0.0457 -0.0183 0.0061 0.0000 0.0000 0.0000 0.0000 -0.0236 0.6520 -0.0338 0.0140 -0.0089 0.6826 -0.0318 0.0081 0.0000 0.0000 0.0000 0.0000 0.1456 -0.2308 -0.0346 0.0629 -0.1155 0.1003 86. (0.00319) RY*( 2) C 3 s( 0.78%)p99.99( 94.90%)d 5.53( 4.32%) 0.0000 0.0099 0.0784 -0.0387 0.0079 -0.0000 -0.0000 -0.0000 -0.0000 -0.0095 -0.6557 0.1735 0.0018 0.0393 0.6918 0.0039 -0.0933 -0.0000 -0.0000 -0.0000 -0.0000 -0.0962 0.1268 -0.1215 0.0402 0.0174 -0.0338 87. (0.00145) RY*( 3) C 3 s( 0.00%)p 1.00( 84.22%)d 0.19( 15.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.8671 0.2961 0.0518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2704 -0.0415 -0.1386 0.2525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. (0.00079) RY*( 4) C 3 s( 42.69%)p 0.31( 13.24%)d 1.03( 44.06%) -0.0000 0.0052 0.6513 -0.0487 0.0184 0.0000 0.0000 0.0000 0.0000 0.0129 0.2121 0.1024 -0.1477 0.0038 -0.0102 -0.2332 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.5359 0.3484 0.1450 -0.0451 0.0463 0.0828 89. (0.00053) RY*( 5) C 3 s( 9.21%)p 4.91( 45.25%)d 4.95( 45.54%) 0.0000 -0.0028 0.2979 0.0562 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0009 0.0090 -0.2908 0.1170 0.0084 0.0486 0.4615 -0.3725 0.0000 0.0000 0.0000 0.0000 -0.0515 -0.2791 0.1412 -0.1680 0.4753 -0.3175 90. (0.00046) RY*( 6) C 3 s( 0.00%)p 1.00( 1.83%)d53.71( 98.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0058 -0.0856 0.0746 -0.0732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2205 -0.3138 0.8272 0.3878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. (0.00034) RY*( 7) C 3 s( 9.74%)p 7.51( 73.13%)d 1.76( 17.12%) 0.0000 0.0020 0.2390 -0.1994 -0.0231 0.0000 0.0000 0.0000 0.0000 0.0036 0.0164 0.1241 -0.4142 0.0186 -0.0510 0.6510 0.3426 0.0000 0.0000 0.0000 0.0000 0.0424 0.0041 -0.2556 0.0317 -0.2964 -0.1235 92. (0.00019) RY*( 8) C 3 s( 37.19%)p 0.33( 12.44%)d 1.35( 50.37%) -0.0000 0.0148 0.5566 0.2478 -0.0217 0.0000 0.0000 0.0000 0.0000 0.0253 -0.2246 -0.1208 -0.0295 0.0103 -0.1044 -0.1429 -0.1626 0.0000 0.0000 0.0000 0.0000 0.5062 -0.2291 0.0982 0.0383 -0.3405 0.2605 93. (0.00020) RY*( 9) C 3 s( 2.39%)p 4.05( 9.68%)d36.79( 87.93%) 0.0000 -0.0326 0.1369 0.0630 0.0116 -0.0000 -0.0000 -0.0000 -0.0000 -0.0123 0.0111 -0.2090 0.1527 -0.0002 -0.1166 -0.1110 -0.0603 -0.0000 -0.0000 -0.0000 -0.0000 -0.1895 -0.1565 -0.7979 0.3943 0.1370 0.0888 94. (0.00011) RY*(10) C 3 s( 38.06%)p 1.43( 54.25%)d 0.20( 7.68%) 0.0000 -0.0046 -0.1220 0.5978 -0.0913 -0.0000 -0.0000 -0.0000 -0.0000 -0.0076 -0.0734 -0.3106 -0.5640 -0.0020 0.1086 -0.1182 0.3111 -0.0000 -0.0000 -0.0000 -0.0000 -0.1546 -0.1281 0.0383 -0.0586 0.1778 0.0014 95. (0.00009) RY*(11) C 3 s( 0.00%)p 1.00( 8.82%)d10.33( 91.18%) 96. (0.00007) RY*(12) C 3 s( 31.29%)p 1.42( 44.30%)d 0.78( 24.41%) 97. (0.00005) RY*(13) C 3 s( 0.00%)p 1.00( 92.69%)d 0.08( 7.31%) 98. (0.00004) RY*(14) C 3 s( 1.85%)p 3.10( 5.73%)d50.05( 92.42%) 99. (0.00002) RY*(15) C 3 s( 14.51%)p 3.84( 55.73%)d 2.05( 29.76%) 100. (0.00001) RY*(16) C 3 s( 0.00%)p 1.00( 8.65%)d10.56( 91.35%) 101. (0.00000) RY*(17) C 3 s( 18.94%)p 2.77( 52.45%)d 1.51( 28.60%) 102. (0.00000) RY*(18) C 3 s( 79.91%)p 0.23( 18.44%)d 0.02( 1.65%) 103. (0.00000) RY*(19) C 3 s( 0.00%)p 1.00( 6.58%)d14.19( 93.42%) 104. (0.00000) RY*(20) C 3 s( 2.28%)p 3.96( 9.03%)d38.86( 88.69%) 105. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 97.25%)d 0.03( 2.75%) 106. (0.00001) RY*(22) C 3 s( 11.01%)p 2.01( 22.14%)d 6.07( 66.85%) 107. (0.00596) RY*( 1) C 4 s( 1.71%)p51.57( 88.33%)d 5.81( 9.95%) 0.0000 0.0196 0.1288 -0.0121 0.0045 0.0000 0.0000 0.0000 0.0000 0.0370 -0.5853 0.0579 -0.0248 -0.0068 0.7299 0.0508 -0.0090 0.0000 0.0000 -0.0000 0.0000 0.0952 -0.2667 -0.0683 -0.0141 0.0322 -0.1158 108. (0.00286) RY*( 2) C 4 s( 1.32%)p72.81( 96.43%)d 1.70( 2.25%) -0.0000 -0.0094 0.0968 0.0528 0.0317 0.0000 0.0000 0.0000 0.0000 0.0195 0.7264 -0.1221 -0.0384 0.0346 0.6304 -0.1124 -0.0927 0.0000 0.0000 -0.0000 0.0000 -0.0478 0.1059 0.0160 -0.0302 -0.0883 -0.0005 109. (0.00102) RY*( 3) C 4 s( 0.00%)p 1.00( 80.45%)d 0.24( 19.55%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0003 0.8911 0.0447 0.0920 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.3647 -0.0509 -0.1012 -0.2228 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 110. (0.00098) RY*( 4) C 4 s( 65.84%)p 0.26( 17.17%)d 0.26( 16.99%) 0.0000 0.0086 0.7584 -0.2878 -0.0180 0.0000 0.0000 0.0000 0.0000 0.0165 0.0157 0.2032 0.0401 -0.0234 -0.1235 -0.2414 0.2328 0.0000 0.0000 -0.0000 0.0000 -0.0698 -0.0405 -0.1325 0.0145 -0.3816 -0.0015 111. (0.00070) RY*( 5) C 4 s( 17.16%)p 0.56( 9.62%)d 4.27( 73.22%) -0.0000 0.0032 0.3522 0.2155 0.0335 0.0000 0.0000 0.0000 0.0000 -0.0008 0.1756 0.0290 -0.1777 0.0030 -0.1484 0.0254 -0.1014 0.0000 0.0000 -0.0000 0.0000 0.6350 -0.3581 0.2580 -0.1184 0.3377 -0.0780 112. (0.00035) RY*( 6) C 4 s( 0.00%)p 1.00( 18.38%)d 4.44( 81.62%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0007 -0.0183 0.4250 -0.0536 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.3072 0.4206 0.7355 0.0626 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 113. (0.00030) RY*( 7) C 4 s( 35.39%)p 1.21( 42.70%)d 0.62( 21.92%) 0.0000 0.0038 0.1432 0.5714 -0.0830 -0.0000 0.0000 0.0000 0.0000 -0.0028 -0.1528 -0.3761 0.0458 -0.0152 0.0156 -0.1376 0.4906 -0.0000 -0.0000 0.0000 -0.0000 0.0655 0.3904 0.0090 -0.1865 -0.0247 -0.1643 114. (0.00024) RY*( 8) C 4 s( 0.00%)p 1.00( 35.59%)d 1.81( 64.41%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0055 0.3745 -0.4349 0.1628 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.4547 0.1047 0.3560 0.5474 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 115. (0.00016) RY*( 9) C 4 s( 9.47%)p 7.64( 72.37%)d 1.92( 18.17%) -0.0000 -0.0031 0.3014 0.0463 0.0411 -0.0000 0.0000 0.0000 0.0000 0.0175 0.0849 -0.0733 0.0296 0.0150 0.0033 0.8258 0.1666 -0.0000 -0.0000 0.0000 -0.0000 -0.3692 -0.0613 0.1596 -0.0104 0.1258 0.0134 116. (0.00010) RY*(10) C 4 s( 7.51%)p 1.41( 10.58%)d10.90( 81.91%) 0.0000 0.0291 -0.1916 0.1936 0.0105 -0.0000 -0.0000 -0.0000 -0.0000 0.0021 -0.0351 0.2746 -0.0500 -0.0145 0.0380 0.1558 0.0269 -0.0000 -0.0000 0.0000 -0.0000 0.1495 -0.0562 0.4288 -0.3193 -0.6640 0.2584 117. (0.00007) RY*(11) C 4 s( 7.01%)p 8.31( 58.19%)d 4.97( 34.81%) 118. (0.00005) RY*(12) C 4 s( 2.44%)p23.45( 57.29%)d16.48( 40.27%) 119. (0.00003) RY*(13) C 4 s( 0.00%)p 1.00( 26.31%)d 2.80( 73.69%) 120. (0.00002) RY*(14) C 4 s( 41.65%)p 0.84( 35.03%)d 0.56( 23.32%) 121. (0.00000) RY*(15) C 4 s( 9.51%)p 7.05( 67.01%)d 2.47( 23.48%) 122. (0.00000) RY*(16) C 4 s( 92.17%)p 0.05( 4.62%)d 0.03( 3.20%) 123. (0.00000) RY*(17) C 4 s( 0.00%)p 1.00( 94.33%)d 0.06( 5.67%) 124. (0.00001) RY*(18) C 4 s( 4.23%)p 8.30( 35.15%)d14.32( 60.62%) 125. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 37.30%)d 1.68( 62.70%) 126. (0.00000) RY*(20) C 4 s( 3.29%)p 0.19( 0.63%)d29.16( 96.08%) 127. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 7.69%)d12.01( 92.31%) 128. (0.00000) RY*(22) C 4 s( 1.41%)p 3.59( 5.06%)d66.20( 93.52%) 129. (0.00715) RY*( 1) C 5 s( 0.60%)p99.99( 94.31%)d 8.53( 5.09%) 0.0000 -0.0172 0.0603 0.0428 0.0146 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0153 -0.9700 0.0406 -0.0146 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.1157 -0.1036 -0.1041 -0.1263 130. (0.00672) RY*( 2) C 5 s( 0.00%)p 1.00( 89.19%)d 0.12( 10.81%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0275 0.9421 0.0112 -0.0589 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.3238 0.0566 -0.0000 0.0000 0.0000 0.0000 131. (0.00326) RY*( 3) C 5 s( 0.00%)p 1.00( 28.19%)d 2.55( 71.81%) 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0053 0.5295 -0.0151 -0.0366 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0245 0.0224 0.8467 0.0065 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 132. (0.00099) RY*( 4) C 5 s( 54.87%)p 0.03( 1.71%)d 0.79( 43.42%) -0.0000 0.0327 0.7070 0.2182 0.0128 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0209 0.1185 -0.0496 -0.0133 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0182 -0.1080 -0.6389 0.1182 133. (0.00085) RY*( 5) C 5 s( 0.00%)p 1.00( 20.50%)d 3.88( 79.50%) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0016 -0.2767 -0.2508 0.2560 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.8824 -0.1277 -0.0000 0.0000 -0.0000 0.0000 134. (0.00064) RY*( 6) C 5 s( 1.87%)p 5.53( 10.33%)d46.97( 87.80%) -0.0000 0.0137 -0.0067 0.1336 -0.0247 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0058 0.1956 0.2424 -0.0792 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.7076 -0.4277 0.0696 -0.4353 135. (0.00051) RY*( 7) C 5 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0087 -0.0132 0.0024 0.0054 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.7388 0.6730 -0.0306 -0.0040 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 136. (0.00041) RY*( 8) C 5 s( 0.00%)p 1.00( 55.44%)d 0.80( 44.56%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0172 -0.1653 0.6745 -0.2678 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.3036 0.5945 -0.0000 0.0000 0.0000 0.0000 137. (0.00016) RY*( 9) C 5 s( 48.78%)p 0.06( 2.80%)d 0.99( 48.41%) -0.0000 -0.0147 0.6023 -0.3482 0.0604 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0473 -0.0517 -0.0873 -0.1244 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.3009 0.2131 0.5555 0.1988 138. (0.00010) RY*(10) C 5 s( 30.41%)p 0.65( 19.88%)d 1.63( 49.71%) 139. (0.00004) RY*(11) C 5 s( 6.25%)p13.57( 84.79%)d 1.43( 8.96%) 140. (0.00003) RY*(12) C 5 s( 0.00%)p 1.00( 76.88%)d 0.30( 23.12%) 141. (0.00004) RY*(13) C 5 s( 0.00%)p 1.00( 66.88%)d 0.50( 33.12%) 142. (0.00002) RY*(14) C 5 s( 22.90%)p 0.63( 14.43%)d 2.74( 62.66%) 143. (0.00000) RY*(15) C 5 s( 89.26%)p 0.08( 7.54%)d 0.04( 3.20%) 144. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 17.76%)d 4.63( 82.24%) 145. (0.00000) RY*(17) C 5 s( 0.91%)p71.01( 64.38%)d38.29( 34.72%) 146. (0.00001) RY*(18) C 5 s( 0.00%)p 1.00( 58.04%)d 0.72( 41.96%) 147. (0.00000) RY*(19) C 5 s( 0.00%)p 1.00( 97.31%)d 0.03( 2.69%) 148. (0.00001) RY*(20) C 5 s( 44.47%)p 0.00( 0.07%)d 1.25( 55.45%) 149. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 89.85%)d 0.11( 10.15%) 150. (0.00000) RY*(22) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 151. (0.00596) RY*( 1) C 6 s( 1.71%)p51.57( 88.33%)d 5.81( 9.95%) -0.0000 0.0196 0.1288 -0.0121 0.0045 -0.0000 0.0000 0.0000 0.0000 -0.0370 0.5853 -0.0579 0.0248 -0.0068 0.7299 0.0508 -0.0090 0.0000 -0.0000 0.0000 0.0000 -0.0952 0.2667 -0.0683 -0.0141 0.0322 -0.1158 152. (0.00286) RY*( 2) C 6 s( 1.32%)p72.81( 96.43%)d 1.70( 2.25%) -0.0000 -0.0094 0.0968 0.0528 0.0317 0.0000 0.0000 0.0000 0.0000 -0.0195 -0.7264 0.1221 0.0384 0.0346 0.6304 -0.1124 -0.0927 -0.0000 0.0000 -0.0000 -0.0000 0.0478 -0.1059 0.0160 -0.0302 -0.0883 -0.0005 153. (0.00098) RY*( 3) C 6 s( 65.84%)p 0.26( 17.17%)d 0.26( 16.99%) -0.0000 0.0086 0.7584 -0.2878 -0.0180 -0.0000 -0.0000 -0.0000 -0.0000 -0.0165 -0.0157 -0.2032 -0.0401 -0.0234 -0.1235 -0.2414 0.2328 0.0000 -0.0000 0.0000 0.0000 0.0698 0.0405 -0.1325 0.0145 -0.3816 -0.0015 154. (0.00089) RY*( 4) C 6 s( 0.00%)p 1.00( 81.91%)d 0.22( 18.09%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0127 0.8979 0.0621 0.0937 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.3720 0.0198 -0.0464 -0.2001 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 155. (0.00070) RY*( 5) C 6 s( 17.16%)p 0.56( 9.62%)d 4.27( 73.22%) 0.0000 0.0032 0.3522 0.2155 0.0335 0.0000 0.0000 0.0000 0.0000 0.0008 -0.1756 -0.0290 0.1777 0.0030 -0.1484 0.0254 -0.1014 -0.0000 0.0000 -0.0000 -0.0000 -0.6350 0.3581 0.2580 -0.1184 0.3377 -0.0780 156. (0.00035) RY*( 6) C 6 s( 0.00%)p 1.00( 14.18%)d 6.05( 85.82%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0094 -0.0390 0.3718 -0.0436 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.2330 -0.4305 0.7757 0.1301 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 157. (0.00030) RY*( 7) C 6 s( 35.39%)p 1.21( 42.70%)d 0.62( 21.92%) 0.0000 0.0038 0.1432 0.5714 -0.0830 0.0000 0.0000 0.0000 0.0000 0.0028 0.1528 0.3761 -0.0458 -0.0152 0.0156 -0.1376 0.4906 -0.0000 0.0000 -0.0000 -0.0000 -0.0655 -0.3904 0.0090 -0.1865 -0.0247 -0.1643 158. (0.00026) RY*( 8) C 6 s( 0.00%)p 1.00( 38.34%)d 1.61( 61.66%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0011 -0.3560 0.4789 -0.1651 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.4920 0.0607 -0.2801 -0.5407 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 159. (0.00016) RY*( 9) C 6 s( 9.47%)p 7.64( 72.37%)d 1.92( 18.17%) -0.0000 -0.0031 0.3014 0.0463 0.0411 0.0000 0.0000 0.0000 0.0000 -0.0175 -0.0849 0.0733 -0.0296 0.0150 0.0033 0.8258 0.1666 -0.0000 0.0000 -0.0000 -0.0000 0.3692 0.0613 0.1596 -0.0104 0.1258 0.0134 160. (0.00010) RY*(10) C 6 s( 7.51%)p 1.41( 10.58%)d10.90( 81.91%) 0.0000 0.0291 -0.1916 0.1936 0.0105 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0351 -0.2746 0.0500 -0.0145 0.0380 0.1558 0.0269 -0.0000 0.0000 -0.0000 -0.0000 -0.1495 0.0562 0.4288 -0.3193 -0.6640 0.2584 161. (0.00007) RY*(11) C 6 s( 7.01%)p 8.31( 58.19%)d 4.97( 34.81%) 162. (0.00005) RY*(12) C 6 s( 2.44%)p23.45( 57.29%)d16.48( 40.27%) 163. (0.00003) RY*(13) C 6 s( 0.00%)p 1.00( 26.31%)d 2.80( 73.69%) 164. (0.00002) RY*(14) C 6 s( 43.69%)p 0.51( 22.09%)d 0.78( 34.22%) 165. (0.00000) RY*(15) C 6 s( 9.46%)p 7.78( 73.61%)d 1.79( 16.93%) 166. (0.00000) RY*(16) C 6 s( 91.65%)p 0.03( 3.15%)d 0.06( 5.20%) 167. (0.00000) RY*(17) C 6 s( 0.00%)p 1.00( 93.11%)d 0.07( 6.89%) 168. (0.00001) RY*(18) C 6 s( 2.66%)p16.00( 42.52%)d20.64( 54.83%) 169. (0.00000) RY*(19) C 6 s( 0.00%)p 1.00( 39.81%)d 1.51( 60.19%) 170. (0.00000) RY*(20) C 6 s( 3.34%)p 0.14( 0.46%)d28.79( 96.20%) 171. (0.00000) RY*(21) C 6 s( 0.00%)p 1.00( 6.41%)d14.60( 93.59%) 172. (0.00000) RY*(22) C 6 s( 1.48%)p 3.84( 5.67%)d62.89( 92.85%) 173. (0.00075) RY*( 1) H 7 s( 98.99%)p 0.01( 1.01%) -0.0026 0.9949 -0.0075 0.0000 -0.0448 -0.0900 174. (0.00021) RY*( 2) H 7 s( 90.43%)p 0.11( 9.57%) 0.0050 0.0348 0.9503 0.0000 0.2511 0.1807 175. (0.00022) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 176. (0.00006) RY*( 4) H 7 s( 0.34%)p99.99( 99.66%) 177. (0.00003) RY*( 5) H 7 s( 10.27%)p 8.73( 89.73%) 178. (0.00428) RY*( 1)Cl 8 s( 0.00%)p 1.00( 34.46%)d 1.90( 65.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 0.5658 0.1552 0.0163 0.0091 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 0.8022 -0.1090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 179. (0.00254) RY*( 2)Cl 8 s( 0.00%)p 1.00( 69.83%)d 0.43( 30.17%) -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 -0.0074 0.8351 0.0172 -0.0174 0.0181 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5464 0.0555 0.0000 -0.0000 -0.0000 -0.0000 180. (0.00077) RY*( 3)Cl 8 s( 7.65%)p 8.68( 66.42%)d 3.39( 25.93%) -0.0000 -0.0000 -0.0119 -0.0614 0.2694 -0.0040 0.0006 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 0.0662 0.8039 0.1104 0.0360 -0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.1534 0.0908 0.4770 -0.0010 181. (0.00023) RY*( 4)Cl 8 s( 60.78%)p 0.10( 5.97%)d 0.55( 33.25%) -0.0000 -0.0000 -0.0104 0.7195 -0.2977 0.0377 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 0.0506 0.1543 -0.1773 -0.0345 0.0264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4883 -0.1960 0.2322 -0.0412 182. (0.00015) RY*( 5)Cl 8 s( 0.00%)p 1.00( 80.22%)d 0.25( 19.78%) 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 0.0099 -0.2660 0.8146 -0.2421 -0.0956 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.3968 -0.2008 -0.0000 0.0000 -0.0000 0.0000 183. (0.00008) RY*( 6)Cl 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 184. (0.00005) RY*( 7)Cl 8 s( 24.67%)p 1.15( 28.45%)d 1.90( 46.89%) 185. (0.00002) RY*( 8)Cl 8 s( 0.84%)p64.81( 54.27%)d53.61( 44.89%) 186. (0.00000) RY*( 9)Cl 8 s( 60.73%)p 0.32( 19.40%)d 0.33( 19.87%) 187. (0.00000) RY*(10)Cl 8 s( 93.38%)p 0.00( 0.09%)d 0.07( 6.53%) 188. (0.00000) RY*(11)Cl 8 s( 0.00%)p 1.00( 98.55%)d 0.01( 1.45%) 189. (0.00000) RY*(12)Cl 8 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 190. (0.00000) RY*(13)Cl 8 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 191. (0.00000) RY*(14)Cl 8 s( 0.00%)p 1.00( 65.17%)d 0.53( 34.83%) 192. (0.00000) RY*(15)Cl 8 s( 1.78%)p53.83( 95.86%)d 1.32( 2.35%) 193. (0.00000) RY*(16)Cl 8 s( 0.43%)p99.99( 97.98%)d 3.69( 1.59%) 194. (0.00000) RY*(17)Cl 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 195. (0.00000) RY*(18)Cl 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 196. (0.00000) RY*(19)Cl 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 197. (0.00000) RY*(20)Cl 8 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 198. (0.00001) RY*(21)Cl 8 s( 0.00%)p 1.00( 47.21%)d 1.12( 52.79%) 199. (0.00000) RY*(22)Cl 8 s( 0.00%)p 1.00( 4.31%)d22.18( 95.69%) 200. (0.00000) RY*(23)Cl 8 s( 45.94%)p 0.56( 25.75%)d 0.62( 28.31%) 201. (0.00000) RY*(24)Cl 8 s( 2.52%)p 1.55( 3.92%)d37.07( 93.56%) 202. (0.00000) RY*(25)Cl 8 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 203. (0.00000) RY*(26)Cl 8 s( 1.16%)p 2.04( 2.38%)d82.84( 96.46%) 204. (0.00075) RY*( 1) H 9 s( 98.99%)p 0.01( 1.01%) -0.0026 0.9949 -0.0075 0.0000 0.0448 -0.0900 205. (0.00021) RY*( 2) H 9 s( 90.43%)p 0.11( 9.57%) 0.0050 0.0348 0.9503 0.0000 -0.2511 0.1807 206. (0.00022) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 207. (0.00006) RY*( 4) H 9 s( 0.34%)p99.99( 99.66%) 208. (0.00003) RY*( 5) H 9 s( 10.27%)p 8.73( 89.73%) 209. (0.00103) RY*( 1) H 10 s( 99.42%)p 0.01( 0.58%) -0.0026 0.9971 0.0001 0.0000 0.0080 0.0759 210. (0.00018) RY*( 2) H 10 s( 87.93%)p 0.14( 12.07%) 0.0056 0.0062 0.9377 0.0000 -0.3444 -0.0458 211. (0.00017) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 212. (0.00004) RY*( 4) H 10 s( 11.92%)p 7.39( 88.08%) 213. (0.00004) RY*( 5) H 10 s( 0.78%)p99.99( 99.22%) 214. (0.01709) RY*( 1) N 11 s( 0.00%)p 1.00( 98.24%)d 0.02( 1.76%) 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0545 0.9881 0.0538 -0.0127 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.1327 -0.0029 -0.0000 0.0000 -0.0000 0.0000 215. (0.00956) RY*( 2) N 11 s( 6.75%)p 9.02( 60.93%)d 4.78( 32.32%) -0.0000 0.0478 0.1500 0.2066 -0.0076 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0405 -0.7402 0.2399 0.0463 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.3884 -0.0318 0.4081 0.0689 216. (0.00679) RY*( 3) N 11 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0444 0.0294 -0.0037 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9971 -0.0253 -0.0472 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 217. (0.00352) RY*( 4) N 11 s( 21.34%)p 1.62( 34.50%)d 2.07( 44.16%) -0.0000 0.0357 0.4500 -0.0917 -0.0346 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0073 -0.5218 -0.2691 0.0172 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.5097 0.0365 -0.4246 -0.0126 218. (0.00317) RY*( 5) N 11 s( 0.00%)p 1.00( 2.69%)d36.15( 97.31%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0252 -0.1283 -0.0989 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9844 -0.0642 0.0000 -0.0000 0.0000 0.0000 219. (0.00138) RY*( 6) N 11 s( 0.00%)p 1.00( 32.95%)d 2.03( 67.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0313 -0.5587 0.0762 -0.1029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0573 -0.0020 0.8160 -0.0373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 220. (0.00053) RY*( 7) N 11 s( 18.45%)p 0.74( 13.64%)d 3.68( 67.91%) 0.0000 -0.0246 0.3550 -0.2303 -0.0700 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0229 0.1663 0.3205 -0.0740 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.4770 0.1538 0.6121 -0.2308 221. (0.00015) RY*( 8) N 11 s( 57.34%)p 0.29( 16.71%)d 0.45( 25.95%) -0.0000 -0.0122 0.7502 0.0842 0.0572 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0405 0.3136 0.1818 -0.1847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4008 -0.2084 -0.2353 0.0042 222. (0.00015) RY*( 9) N 11 s( 0.00%)p 1.00( 12.30%)d 7.13( 87.70%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.0024 -0.1842 -0.2983 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0444 0.9354 0.0000 0.0000 -0.0000 0.0000 223. (0.00010) RY*(10) N 11 s( 0.00%)p 1.00( 90.93%)d 0.10( 9.07%) 224. (0.00005) RY*(11) N 11 s( 0.00%)p 1.00( 67.54%)d 0.48( 32.46%) 225. (0.00004) RY*(12) N 11 s( 39.49%)p 0.85( 33.44%)d 0.69( 27.07%) 226. (0.00002) RY*(13) N 11 s( 15.83%)p 4.53( 71.69%)d 0.79( 12.49%) 227. (0.00001) RY*(14) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 228. (0.00000) RY*(15) N 11 s( 0.00%)p 1.00( 95.95%)d 0.04( 4.05%) 229. (0.00000) RY*(16) N 11 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 230. (0.00000) RY*(17) N 11 s( 0.00%)p 1.00( 99.37%)d 0.01( 0.63%) 231. (0.00000) RY*(18) N 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 232. (0.00000) RY*(19) N 11 s( 98.24%)p 0.00( 0.43%)d 0.01( 1.33%) 233. (0.00000) RY*(20) N 11 s( 3.44%)p 1.04( 3.57%)d27.05( 92.99%) 234. (0.00001) RY*(21) N 11 s( 33.67%)p 1.52( 51.28%)d 0.45( 15.04%) 235. (0.00000) RY*(22) N 11 s( 5.64%)p 2.44( 13.76%)d14.30( 80.61%) 236. (0.00316) RY*( 1) O 12 s( 12.42%)p 6.84( 84.89%)d 0.22( 2.70%) -0.0000 0.0037 0.3520 0.0152 -0.0027 -0.0000 -0.0000 -0.0000 -0.0000 -0.0051 -0.4351 0.0584 0.0734 0.0156 -0.8055 0.0111 -0.0382 -0.0000 -0.0000 -0.0000 -0.0000 -0.0478 -0.0547 -0.0369 0.0499 0.1222 0.0540 237. (0.00195) RY*( 2) O 12 s( 0.00%)p 1.00( 95.50%)d 0.05( 4.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0175 0.9618 -0.1691 0.0321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1590 0.1170 -0.0079 -0.0771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 238. (0.00068) RY*( 3) O 12 s( 35.70%)p 1.28( 45.84%)d 0.52( 18.46%) 0.0000 -0.0078 0.4735 0.3643 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0200 0.5651 -0.0656 0.1710 0.0092 -0.1234 -0.2890 -0.0795 0.0000 0.0000 0.0000 0.0000 0.2233 -0.0527 -0.2279 -0.0393 -0.2793 0.0204 239. (0.00021) RY*( 4) O 12 s( 57.57%)p 0.43( 24.85%)d 0.31( 17.58%) -0.0000 0.0026 0.5674 -0.5033 -0.0196 -0.0000 -0.0000 -0.0000 -0.0000 -0.0018 -0.1542 0.1279 0.1629 0.0172 0.3300 0.2409 -0.1209 -0.0000 -0.0000 -0.0000 -0.0000 -0.1402 0.0119 -0.0835 0.0868 -0.3443 0.1515 240. (0.00015) RY*( 5) O 12 s( 5.19%)p 9.69( 50.32%)d 8.57( 44.48%) -0.0000 0.0158 0.2245 -0.0310 0.0181 0.0000 0.0000 0.0000 0.0000 -0.0503 -0.4194 -0.0652 -0.0132 0.0306 0.2913 -0.4833 0.0317 0.0000 0.0000 0.0000 0.0000 0.5971 -0.0753 0.2191 -0.0507 0.1750 -0.0382 241. (0.00011) RY*( 6) O 12 s( 6.82%)p 9.63( 65.62%)d 4.04( 27.57%) -0.0000 0.0044 0.0146 0.2604 -0.0108 0.0000 0.0000 0.0000 0.0000 -0.0051 -0.0237 0.6365 0.1036 0.0120 0.0913 0.4673 0.1132 0.0000 0.0000 0.0000 0.0000 0.4225 0.0071 -0.2258 0.0780 0.1773 -0.0929 242. (0.00010) RY*( 7) O 12 s( 0.00%)p 1.00( 2.10%)d46.56( 97.90%) 243. (0.00005) RY*( 8) O 12 s( 15.25%)p 2.01( 30.71%)d 3.54( 54.03%) 244. (0.00001) RY*( 9) O 12 s( 12.54%)p 6.32( 79.28%)d 0.65( 8.18%) 245. (0.00002) RY*(10) O 12 s( 0.00%)p 1.00( 94.75%)d 0.06( 5.25%) 246. (0.00001) RY*(11) O 12 s( 11.09%)p 1.25( 13.86%)d 6.77( 75.05%) 247. (0.00000) RY*(12) O 12 s( 2.30%)p42.05( 96.75%)d 0.41( 0.95%) 248. (0.00000) RY*(13) O 12 s( 0.00%)p 1.00( 2.75%)d35.30( 97.25%) 249. (0.00000) RY*(14) O 12 s( 0.00%)p 1.00( 3.96%)d24.23( 96.04%) 250. (0.00001) RY*(15) O 12 s( 6.55%)p12.47( 81.64%)d 1.80( 11.82%) 251. (0.00000) RY*(16) O 12 s( 0.00%)p 1.00( 1.27%)d77.62( 98.73%) 252. (0.00000) RY*(17) O 12 s( 99.83%)p 0.00( 0.16%)d 0.00( 0.01%) 253. (0.00000) RY*(18) O 12 s( 1.37%)p 1.58( 2.17%)d70.29( 96.45%) 254. (0.00000) RY*(19) O 12 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 255. (0.00000) RY*(20) O 12 s( 0.36%)p 4.18( 1.50%)d99.99( 98.14%) 256. (0.00001) RY*(21) O 12 s( 29.37%)p 0.73( 21.59%)d 1.67( 49.04%) 257. (0.00000) RY*(22) O 12 s( 3.63%)p 0.41( 1.48%)d26.15( 94.89%) 258. (0.00316) RY*( 1) O 13 s( 12.42%)p 6.84( 84.89%)d 0.22( 2.70%) -0.0000 0.0037 0.3520 0.0152 -0.0027 -0.0000 -0.0000 -0.0000 -0.0000 0.0051 0.4351 -0.0584 -0.0734 0.0156 -0.8055 0.0111 -0.0382 -0.0000 -0.0000 -0.0000 -0.0000 0.0478 0.0547 -0.0369 0.0499 0.1222 0.0540 259. (0.00162) RY*( 2) O 13 s( 0.00%)p 1.00( 95.48%)d 0.05( 4.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.9622 -0.1673 0.0322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1599 -0.1166 -0.0071 -0.0771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 260. (0.00068) RY*( 3) O 13 s( 35.70%)p 1.28( 45.84%)d 0.52( 18.46%) 0.0000 -0.0078 0.4735 0.3643 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.5651 0.0656 -0.1710 0.0092 -0.1234 -0.2890 -0.0795 0.0000 0.0000 0.0000 0.0000 -0.2233 0.0527 -0.2279 -0.0393 -0.2793 0.0204 261. (0.00021) RY*( 4) O 13 s( 57.57%)p 0.43( 24.85%)d 0.31( 17.58%) -0.0000 0.0026 0.5674 -0.5033 -0.0196 -0.0000 -0.0000 -0.0000 -0.0000 0.0018 0.1542 -0.1279 -0.1629 0.0172 0.3300 0.2409 -0.1209 -0.0000 -0.0000 -0.0000 -0.0000 0.1402 -0.0119 -0.0835 0.0868 -0.3443 0.1515 262. (0.00015) RY*( 5) O 13 s( 5.19%)p 9.69( 50.32%)d 8.57( 44.48%) -0.0000 0.0158 0.2245 -0.0310 0.0181 -0.0000 -0.0000 -0.0000 -0.0000 0.0503 0.4194 0.0652 0.0132 0.0306 0.2913 -0.4833 0.0317 -0.0000 -0.0000 -0.0000 -0.0000 -0.5971 0.0753 0.2191 -0.0507 0.1750 -0.0382 263. (0.00011) RY*( 6) O 13 s( 6.82%)p 9.63( 65.62%)d 4.04( 27.57%) -0.0000 0.0044 0.0146 0.2604 -0.0108 0.0000 0.0000 0.0000 0.0000 0.0051 0.0237 -0.6365 -0.1036 0.0120 0.0913 0.4673 0.1132 0.0000 0.0000 0.0000 0.0000 -0.4225 -0.0071 -0.2258 0.0780 0.1773 -0.0929 264. (0.00010) RY*( 7) O 13 s( 0.00%)p 1.00( 2.11%)d46.46( 97.89%) 265. (0.00005) RY*( 8) O 13 s( 15.25%)p 2.01( 30.71%)d 3.54( 54.03%) 266. (0.00001) RY*( 9) O 13 s( 14.89%)p 5.32( 79.18%)d 0.40( 5.93%) 267. (0.00002) RY*(10) O 13 s( 0.00%)p 1.00( 94.75%)d 0.06( 5.25%) 268. (0.00001) RY*(11) O 13 s( 6.74%)p 2.15( 14.48%)d11.69( 78.78%) 269. (0.00000) RY*(12) O 13 s( 2.86%)p32.72( 93.52%)d 1.27( 3.62%) 270. (0.00000) RY*(13) O 13 s( 0.00%)p 1.00( 2.76%)d35.28( 97.24%) 271. (0.00000) RY*(14) O 13 s( 0.00%)p 1.00( 3.96%)d24.24( 96.04%) 272. (0.00000) RY*(15) O 13 s( 99.83%)p 0.00( 0.15%)d 0.00( 0.02%) 273. (0.00000) RY*(16) O 13 s( 0.00%)p 1.00( 1.27%)d77.65( 98.73%) 274. (0.00001) RY*(17) O 13 s( 8.37%)p 9.96( 83.38%)d 0.99( 8.26%) 275. (0.00000) RY*(18) O 13 s( 0.87%)p 2.18( 1.88%)d99.99( 97.25%) 276. (0.00000) RY*(19) O 13 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 277. (0.00000) RY*(20) O 13 s( 0.41%)p 3.49( 1.45%)d99.99( 98.14%) 278. (0.00001) RY*(21) O 13 s( 28.95%)p 0.79( 22.81%)d 1.67( 48.24%) 279. (0.00000) RY*(22) O 13 s( 4.12%)p 0.38( 1.58%)d22.89( 94.30%) 280. (0.00103) RY*( 1) H 14 s( 99.42%)p 0.01( 0.58%) -0.0026 0.9971 0.0001 0.0000 -0.0080 0.0759 281. (0.00018) RY*( 2) H 14 s( 87.93%)p 0.14( 12.07%) 0.0056 0.0062 0.9377 0.0000 0.3444 -0.0458 282. (0.00017) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 283. (0.00004) RY*( 4) H 14 s( 11.92%)p 7.39( 88.08%) 284. (0.00004) RY*( 5) H 14 s( 0.78%)p99.99( 99.22%) 285. (0.02205) BD*( 1) C 1 - C 2 ( 50.98%) 0.7140* C 1 s( 34.54%)p 1.89( 65.32%)d 0.00( 0.15%) 0.0001 0.5875 -0.0121 -0.0025 0.0005 0.0000 0.0000 0.0000 0.0000 -0.6883 -0.0065 0.0109 -0.0027 -0.4224 0.0291 0.0034 0.0011 -0.0000 -0.0000 -0.0000 -0.0000 0.0140 0.0106 -0.0332 -0.0004 0.0025 -0.0062 ( 49.02%) -0.7002* C 2 s( 37.98%)p 1.63( 61.95%)d 0.00( 0.08%) -0.0000 0.6162 -0.0006 -0.0034 -0.0004 0.0000 0.0000 0.0000 0.0000 0.7068 -0.0150 -0.0072 -0.0013 0.3453 0.0202 -0.0044 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0080 0.0101 -0.0232 -0.0001 0.0018 -0.0081 286. (0.01596) BD*( 1) C 1 - C 6 ( 49.99%) 0.7071* C 1 s( 35.96%)p 1.78( 63.94%)d 0.00( 0.10%) 0.0000 -0.5994 0.0170 -0.0018 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0227 0.0413 -0.0058 0.0009 -0.7980 0.0128 0.0127 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0092 -0.0013 0.0145 -0.0068 -0.0242 -0.0105 ( 50.01%) -0.7071* C 6 s( 35.54%)p 1.81( 64.33%)d 0.00( 0.14%) 0.0002 -0.5960 0.0125 0.0051 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0416 -0.0052 0.0015 0.8004 -0.0130 -0.0119 0.0024 -0.0000 -0.0000 0.0000 0.0000 -0.0079 0.0023 0.0124 -0.0083 -0.0323 -0.0046 287. (0.29182) BD*( 2) C 1 - C 6 ( 51.98%) 0.7209* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9995 0.0138 0.0194 0.0027 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0156 0.0002 0.0128 0.0085 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 ( 48.02%) -0.6930* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9995 0.0170 0.0176 0.0025 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0149 0.0006 -0.0140 -0.0047 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 288. (0.01322) BD*( 1) C 1 - H 14 ( 37.58%) 0.6131* C 1 s( 29.37%)p 2.40( 70.59%)d 0.00( 0.04%) 0.0003 -0.5414 -0.0229 -0.0009 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.7236 -0.0089 -0.0042 0.0022 0.4268 0.0054 -0.0021 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0107 0.0109 0.0121 0.0049 -0.0035 0.0031 ( 62.42%) -0.7900* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0014 -0.0009 -0.0000 0.0170 -0.0134 289. (0.02205) BD*( 1) C 2 - C 3 ( 49.02%) 0.7002* C 2 s( 37.98%)p 1.63( 61.95%)d 0.00( 0.08%) 0.0000 -0.6162 0.0006 0.0034 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.7068 -0.0150 -0.0072 -0.0013 -0.3453 -0.0202 0.0044 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0080 0.0101 0.0232 0.0001 -0.0018 0.0081 ( 50.98%) -0.7140* C 3 s( 34.54%)p 1.89( 65.32%)d 0.00( 0.15%) -0.0001 -0.5875 0.0121 0.0025 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.6883 -0.0065 0.0109 -0.0027 0.4224 -0.0291 -0.0034 -0.0011 -0.0000 -0.0000 -0.0000 -0.0000 0.0140 0.0106 0.0332 0.0004 -0.0025 0.0062 290. (0.37993) BD*( 2) C 2 - C 3 ( 44.72%) 0.6687* C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 -0.0070 -0.0105 -0.0061 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0059 0.0055 -0.0056 -0.0037 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 55.28%) -0.7435* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 -0.0038 -0.0143 -0.0031 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0226 -0.0057 -0.0013 0.0015 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 291. (0.10455) BD*( 1) C 2 - N 11 ( 62.88%) 0.7929* C 2 s( 23.89%)p 3.18( 76.00%)d 0.00( 0.10%) -0.0002 0.4887 -0.0068 0.0095 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8718 -0.0004 -0.0007 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.0015 0.0281 0.0145 ( 37.12%) -0.6093* N 11 s( 35.86%)p 1.79( 64.08%)d 0.00( 0.06%) 0.0001 0.5975 0.0395 0.0012 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7999 0.0267 0.0184 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0089 -0.0011 0.0228 0.0019 292. (0.01596) BD*( 1) C 3 - C 4 ( 49.99%) 0.7071* C 3 s( 35.96%)p 1.78( 63.94%)d 0.00( 0.10%) 0.0000 -0.5994 0.0170 -0.0018 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0227 -0.0413 0.0058 -0.0009 -0.7980 0.0128 0.0127 -0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0092 0.0013 0.0145 -0.0068 -0.0242 -0.0105 ( 50.01%) -0.7071* C 4 s( 35.54%)p 1.81( 64.33%)d 0.00( 0.14%) 0.0002 -0.5960 0.0125 0.0051 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.0233 -0.0416 0.0052 -0.0015 0.8004 -0.0130 -0.0119 0.0024 -0.0000 -0.0000 -0.0000 -0.0000 0.0079 -0.0023 0.0124 -0.0083 -0.0323 -0.0046 293. (0.01322) BD*( 1) C 3 - H 10 ( 37.58%) 0.6131* C 3 s( 29.37%)p 2.40( 70.59%)d 0.00( 0.04%) -0.0003 0.5414 0.0229 0.0009 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.7236 -0.0089 -0.0042 0.0022 -0.4268 -0.0054 0.0021 0.0037 -0.0000 -0.0000 -0.0000 -0.0000 0.0107 0.0109 -0.0121 -0.0049 0.0035 -0.0031 ( 62.42%) -0.7900* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0014 0.0009 -0.0000 0.0170 0.0134 294. (0.02845) BD*( 1) C 4 - C 5 ( 50.55%) 0.7110* C 4 s( 35.11%)p 1.84( 64.76%)d 0.00( 0.12%) 0.0000 0.5923 -0.0164 0.0022 -0.0004 0.0000 0.0000 0.0000 0.0000 0.6844 0.0039 -0.0116 -0.0000 0.4212 -0.0407 -0.0018 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0136 0.0101 -0.0306 0.0015 -0.0027 -0.0021 ( 49.45%) -0.7032* C 5 s( 38.55%)p 1.59( 61.37%)d 0.00( 0.08%) 0.0000 0.6208 -0.0066 0.0029 0.0002 0.0000 0.0000 0.0000 0.0000 -0.7067 0.0162 0.0052 -0.0017 -0.3370 -0.0177 0.0068 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0102 0.0130 -0.0180 -0.0076 0.0101 -0.0072 295. (0.38199) BD*( 2) C 4 - C 5 ( 51.41%) 0.7170* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9996 0.0075 0.0173 0.0021 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0207 0.0042 -0.0046 0.0030 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 ( 48.59%) -0.6971* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9997 0.0064 0.0177 0.0055 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0064 -0.0059 0.0032 -0.0128 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 296. (0.01355) BD*( 1) C 4 - H 9 ( 38.40%) 0.6197* C 4 s( 29.22%)p 2.42( 70.73%)d 0.00( 0.05%) -0.0003 0.5401 0.0214 0.0033 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.7268 -0.0078 -0.0012 0.0017 0.4229 0.0129 -0.0001 -0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0120 -0.0097 -0.0143 -0.0030 -0.0031 -0.0021 ( 61.60%) -0.7848* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0011 -0.0000 0.0175 -0.0095 297. (0.02845) BD*( 1) C 5 - C 6 ( 49.45%) 0.7032* C 5 s( 38.55%)p 1.59( 61.37%)d 0.00( 0.08%) -0.0000 -0.6208 0.0066 -0.0029 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.7067 0.0162 0.0052 -0.0017 0.3370 0.0177 -0.0068 0.0057 -0.0000 -0.0000 -0.0000 -0.0000 0.0102 0.0130 0.0180 0.0076 -0.0101 0.0072 ( 50.55%) -0.7110* C 6 s( 35.11%)p 1.84( 64.76%)d 0.00( 0.12%) -0.0000 -0.5923 0.0164 -0.0022 0.0004 0.0000 0.0000 0.0000 0.0000 0.6844 0.0039 -0.0116 -0.0000 -0.4212 0.0407 0.0018 0.0019 -0.0000 -0.0000 0.0000 0.0000 0.0136 0.0101 0.0306 -0.0015 0.0027 0.0021 298. (0.03113) BD*( 1) C 5 -Cl 8 ( 53.76%) 0.7332* C 5 s( 22.58%)p 3.41( 76.96%)d 0.02( 0.45%) -0.0000 0.4749 0.0155 -0.0083 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8771 -0.0037 -0.0098 -0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0138 0.0089 0.0654 -0.0016 ( 46.24%) -0.6800*Cl 8 s( 17.66%)p 4.64( 81.99%)d 0.02( 0.35%) 0.0000 0.0002 0.4184 0.0386 0.0020 -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 -0.0001 -0.9041 0.0495 -0.0085 -0.0009 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0008 -0.0005 0.0587 0.0067 299. (0.01355) BD*( 1) C 6 - H 7 ( 38.40%) 0.6197* C 6 s( 29.22%)p 2.42( 70.73%)d 0.00( 0.05%) 0.0003 -0.5401 -0.0214 -0.0033 0.0002 0.0000 0.0000 0.0000 0.0000 -0.7268 -0.0078 -0.0012 0.0017 -0.4229 -0.0129 0.0001 0.0018 -0.0000 -0.0000 0.0000 0.0000 -0.0120 -0.0097 0.0143 0.0030 0.0031 0.0021 ( 61.60%) -0.7848* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0011 -0.0000 0.0175 0.0095 300. (0.05619) BD*( 1) N 11 - O 12 ( 50.97%) 0.7139* N 11 s( 31.98%)p 2.12( 67.93%)d 0.00( 0.09%) 0.0001 0.5649 -0.0252 -0.0014 -0.0007 0.0000 0.0000 0.0000 0.0000 0.7058 -0.0362 0.0058 -0.0023 -0.4219 0.0430 0.0025 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.0063 -0.0177 -0.0056 -0.0050 -0.0018 ( 49.03%) -0.7002* O 12 s( 24.86%)p 3.01( 74.72%)d 0.02( 0.42%) 0.0000 0.4981 -0.0216 0.0043 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7670 0.0338 0.0084 -0.0009 0.3969 -0.0094 -0.0060 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0470 -0.0029 -0.0429 -0.0033 -0.0120 -0.0011 301. (0.62334) BD*( 2) N 11 - O 12 ( 60.67%) 0.7789* N 11 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0341 -0.0170 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0426 -0.0010 -0.0158 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 39.33%) -0.6271* O 12 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0081 0.0121 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0455 -0.0014 0.0293 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 302. (0.05619) BD*( 1) N 11 - O 13 ( 50.97%) 0.7139* N 11 s( 31.98%)p 2.12( 67.93%)d 0.00( 0.09%) 0.0001 0.5649 -0.0252 -0.0014 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.7058 0.0362 -0.0058 0.0023 -0.4219 0.0430 0.0025 0.0018 0.0000 0.0000 0.0000 0.0000 0.0226 0.0063 -0.0177 -0.0056 -0.0050 -0.0018 ( 49.03%) -0.7002* O 13 s( 24.86%)p 3.01( 74.72%)d 0.02( 0.42%) 0.0000 0.4981 -0.0216 0.0043 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7670 -0.0338 -0.0084 0.0009 0.3969 -0.0094 -0.0060 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0470 0.0029 -0.0429 -0.0033 -0.0120 -0.0011 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 2 119.1 270.0 -- -- -- 62.2 90.0 1.2 2. BD ( 1) C 1 - C 6 0.0 0.0 1.0 270.0 1.0 178.9 270.0 1.1 3. BD ( 2) C 1 - C 6 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 4. BD ( 1) C 1 - H 14 121.2 90.0 120.1 90.0 1.1 -- -- -- 5. BD ( 1) C 2 - C 3 60.9 270.0 62.2 270.0 1.2 -- -- -- 6. BD ( 2) C 2 - C 3 60.9 270.0 90.0 0.0 90.0 90.0 0.0 90.0 8. BD ( 1) C 3 - C 4 0.0 0.0 1.0 90.0 1.0 178.9 90.0 1.1 9. BD ( 1) C 3 - H 10 121.2 270.0 120.1 270.0 1.1 -- -- -- 10. BD ( 1) C 4 - C 5 60.7 90.0 -- -- -- 117.2 270.0 2.0 11. BD ( 2) C 4 - C 5 60.7 90.0 90.0 0.0 90.0 90.0 0.0 90.0 13. BD ( 1) C 5 - C 6 119.3 90.0 117.2 90.0 2.0 -- -- -- 16. BD ( 1) N 11 - O 12 117.6 90.0 119.1 90.0 1.5 -- -- -- 17. BD ( 2) N 11 - O 12 117.6 90.0 90.0 0.0 90.0 90.0 0.0 90.0 18. BD ( 1) N 11 - O 13 117.6 270.0 119.1 270.0 1.5 -- -- -- 34. LP ( 2)Cl 8 -- -- 90.0 90.0 -- -- -- -- 35. LP ( 3)Cl 8 -- -- 90.0 0.0 -- -- -- -- 37. LP ( 2) O 12 -- -- 28.6 90.0 -- -- -- -- 39. LP ( 2) O 13 -- -- 28.6 270.0 -- -- -- -- 40. LP ( 3) O 13 -- -- 90.0 0.0 -- -- -- -- 287. BD*( 2) C 1 - C 6 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 290. BD*( 2) C 2 - C 3 60.9 270.0 90.0 0.0 90.0 90.0 0.0 90.0 295. BD*( 2) C 4 - C 5 60.7 90.0 90.0 0.0 90.0 90.0 0.0 90.0 301. BD*( 2) N 11 - O 12 117.6 90.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 85. RY*( 1) C 3 1.23 1.98 0.044 1. BD ( 1) C 1 - C 2 /151. RY*( 1) C 6 0.62 1.89 0.031 1. BD ( 1) C 1 - C 2 /152. RY*( 2) C 6 2.51 1.77 0.060 1. BD ( 1) C 1 - C 2 /214. RY*( 1) N 11 1.32 1.88 0.045 1. BD ( 1) C 1 - C 2 /286. BD*( 1) C 1 - C 6 2.58 1.29 0.052 1. BD ( 1) C 1 - C 2 /288. BD*( 1) C 1 - H 14 1.29 1.16 0.035 1. BD ( 1) C 1 - C 2 /289. BD*( 1) C 2 - C 3 4.77 1.28 0.070 1. BD ( 1) C 1 - C 2 /293. BD*( 1) C 3 - H 10 2.04 1.16 0.044 1. BD ( 1) C 1 - C 2 /299. BD*( 1) C 6 - H 7 2.36 1.15 0.047 1. BD ( 1) C 1 - C 2 /302. BD*( 1) N 11 - O 13 2.27 1.15 0.046 2. BD ( 1) C 1 - C 6 / 63. RY*( 1) C 2 1.48 2.23 0.052 2. BD ( 1) C 1 - C 6 / 64. RY*( 2) C 2 1.22 1.74 0.041 2. BD ( 1) C 1 - C 6 /129. RY*( 1) C 5 0.61 1.70 0.029 2. BD ( 1) C 1 - C 6 /130. RY*( 2) C 5 1.12 1.51 0.037 2. BD ( 1) C 1 - C 6 /285. BD*( 1) C 1 - C 2 2.93 1.27 0.055 2. BD ( 1) C 1 - C 6 /288. BD*( 1) C 1 - H 14 1.21 1.15 0.033 2. BD ( 1) C 1 - C 6 /291. BD*( 1) C 2 - N 11 4.23 0.99 0.059 2. BD ( 1) C 1 - C 6 /297. BD*( 1) C 5 - C 6 3.57 1.26 0.060 2. BD ( 1) C 1 - C 6 /298. BD*( 1) C 5 -Cl 8 5.02 0.86 0.059 2. BD ( 1) C 1 - C 6 /299. BD*( 1) C 6 - H 7 1.10 1.14 0.032 3. BD ( 2) C 1 - C 6 / 70. RY*( 8) C 2 0.70 1.85 0.035 3. BD ( 2) C 1 - C 6 /131. RY*( 3) C 5 0.59 1.12 0.025 3. BD ( 2) C 1 - C 6 /154. RY*( 4) C 6 0.50 0.93 0.021 3. BD ( 2) C 1 - C 6 /290. BD*( 2) C 2 - C 3 19.38 0.28 0.066 3. BD ( 2) C 1 - C 6 /295. BD*( 2) C 4 - C 5 22.48 0.27 0.070 4. BD ( 1) C 1 - H 14 / 64. RY*( 2) C 2 1.50 1.55 0.043 4. BD ( 1) C 1 - H 14 / 66. RY*( 4) C 2 0.64 2.99 0.039 4. BD ( 1) C 1 - H 14 /151. RY*( 1) C 6 1.25 1.69 0.041 4. BD ( 1) C 1 - H 14 /157. RY*( 7) C 6 0.52 3.17 0.037 4. BD ( 1) C 1 - H 14 /285. BD*( 1) C 1 - C 2 0.74 1.08 0.025 4. BD ( 1) C 1 - H 14 /286. BD*( 1) C 1 - C 6 0.89 1.09 0.028 4. BD ( 1) C 1 - H 14 /289. BD*( 1) C 2 - C 3 4.33 1.08 0.061 4. BD ( 1) C 1 - H 14 /291. BD*( 1) C 2 - N 11 1.17 0.80 0.028 4. BD ( 1) C 1 - H 14 /297. BD*( 1) C 5 - C 6 3.51 1.07 0.055 4. BD ( 1) C 1 - H 14 /299. BD*( 1) C 6 - H 7 0.52 0.95 0.020 5. BD ( 1) C 2 - C 3 / 41. RY*( 1) C 1 1.23 1.98 0.044 5. BD ( 1) C 2 - C 3 /107. RY*( 1) C 4 0.62 1.89 0.031 5. BD ( 1) C 2 - C 3 /108. RY*( 2) C 4 2.51 1.77 0.060 5. BD ( 1) C 2 - C 3 /214. RY*( 1) N 11 1.32 1.88 0.045 5. BD ( 1) C 2 - C 3 /285. BD*( 1) C 1 - C 2 4.77 1.28 0.070 5. BD ( 1) C 2 - C 3 /288. BD*( 1) C 1 - H 14 2.04 1.16 0.044 5. BD ( 1) C 2 - C 3 /292. BD*( 1) C 3 - C 4 2.58 1.29 0.052 5. BD ( 1) C 2 - C 3 /293. BD*( 1) C 3 - H 10 1.29 1.16 0.035 5. BD ( 1) C 2 - C 3 /296. BD*( 1) C 4 - H 9 2.36 1.15 0.047 5. BD ( 1) C 2 - C 3 /300. BD*( 1) N 11 - O 12 2.27 1.15 0.046 6. BD ( 2) C 2 - C 3 / 43. RY*( 3) C 1 1.48 0.78 0.033 6. BD ( 2) C 2 - C 3 /219. RY*( 6) N 11 0.75 1.56 0.034 6. BD ( 2) C 2 - C 3 /287. BD*( 2) C 1 - C 6 21.42 0.29 0.072 6. BD ( 2) C 2 - C 3 /295. BD*( 2) C 4 - C 5 18.68 0.28 0.065 6. BD ( 2) C 2 - C 3 /301. BD*( 2) N 11 - O 12 28.65 0.14 0.062 7. BD ( 1) C 2 - N 11 / 41. RY*( 1) C 1 0.94 2.06 0.039 7. BD ( 1) C 2 - N 11 / 85. RY*( 1) C 3 0.94 2.06 0.039 7. BD ( 1) C 2 - N 11 /236. RY*( 1) O 12 1.54 1.65 0.045 7. BD ( 1) C 2 - N 11 /258. RY*( 1) O 13 1.54 1.65 0.045 7. BD ( 1) C 2 - N 11 /285. BD*( 1) C 1 - C 2 0.63 1.35 0.026 7. BD ( 1) C 2 - N 11 /286. BD*( 1) C 1 - C 6 1.43 1.36 0.039 7. BD ( 1) C 2 - N 11 /289. BD*( 1) C 2 - C 3 0.63 1.35 0.026 7. BD ( 1) C 2 - N 11 /292. BD*( 1) C 3 - C 4 1.43 1.36 0.039 8. BD ( 1) C 3 - C 4 / 63. RY*( 1) C 2 1.48 2.23 0.052 8. BD ( 1) C 3 - C 4 / 64. RY*( 2) C 2 1.22 1.74 0.041 8. BD ( 1) C 3 - C 4 /129. RY*( 1) C 5 0.61 1.70 0.029 8. BD ( 1) C 3 - C 4 /130. RY*( 2) C 5 1.12 1.51 0.037 8. BD ( 1) C 3 - C 4 /289. BD*( 1) C 2 - C 3 2.93 1.27 0.055 8. BD ( 1) C 3 - C 4 /291. BD*( 1) C 2 - N 11 4.23 0.99 0.059 8. BD ( 1) C 3 - C 4 /293. BD*( 1) C 3 - H 10 1.21 1.15 0.033 8. BD ( 1) C 3 - C 4 /294. BD*( 1) C 4 - C 5 3.57 1.26 0.060 8. BD ( 1) C 3 - C 4 /296. BD*( 1) C 4 - H 9 1.10 1.14 0.032 8. BD ( 1) C 3 - C 4 /298. BD*( 1) C 5 -Cl 8 5.02 0.86 0.059 9. BD ( 1) C 3 - H 10 / 64. RY*( 2) C 2 1.50 1.55 0.043 9. BD ( 1) C 3 - H 10 / 66. RY*( 4) C 2 0.64 2.99 0.039 9. BD ( 1) C 3 - H 10 /107. RY*( 1) C 4 1.25 1.69 0.041 9. BD ( 1) C 3 - H 10 /113. RY*( 7) C 4 0.52 3.17 0.037 9. BD ( 1) C 3 - H 10 /285. BD*( 1) C 1 - C 2 4.33 1.08 0.061 9. BD ( 1) C 3 - H 10 /289. BD*( 1) C 2 - C 3 0.74 1.08 0.025 9. BD ( 1) C 3 - H 10 /291. BD*( 1) C 2 - N 11 1.17 0.80 0.028 9. BD ( 1) C 3 - H 10 /292. BD*( 1) C 3 - C 4 0.89 1.09 0.028 9. BD ( 1) C 3 - H 10 /294. BD*( 1) C 4 - C 5 3.51 1.07 0.055 9. BD ( 1) C 3 - H 10 /296. BD*( 1) C 4 - H 9 0.52 0.95 0.020 10. BD ( 1) C 4 - C 5 / 85. RY*( 1) C 3 0.78 1.99 0.035 10. BD ( 1) C 4 - C 5 / 86. RY*( 2) C 3 2.21 1.79 0.056 10. BD ( 1) C 4 - C 5 /151. RY*( 1) C 6 2.04 1.90 0.056 10. BD ( 1) C 4 - C 5 /152. RY*( 2) C 6 0.60 1.78 0.029 10. BD ( 1) C 4 - C 5 /179. RY*( 2)Cl 8 0.53 1.39 0.024 10. BD ( 1) C 4 - C 5 /292. BD*( 1) C 3 - C 4 2.92 1.30 0.055 10. BD ( 1) C 4 - C 5 /293. BD*( 1) C 3 - H 10 2.14 1.17 0.045 10. BD ( 1) C 4 - C 5 /296. BD*( 1) C 4 - H 9 1.35 1.16 0.035 10. BD ( 1) C 4 - C 5 /297. BD*( 1) C 5 - C 6 3.42 1.28 0.059 10. BD ( 1) C 4 - C 5 /299. BD*( 1) C 6 - H 7 2.20 1.16 0.045 11. BD ( 2) C 4 - C 5 /154. RY*( 4) C 6 1.87 0.95 0.041 11. BD ( 2) C 4 - C 5 /178. RY*( 1)Cl 8 2.30 0.95 0.046 11. BD ( 2) C 4 - C 5 /287. BD*( 2) C 1 - C 6 17.47 0.30 0.065 11. BD ( 2) C 4 - C 5 /290. BD*( 2) C 2 - C 3 21.49 0.29 0.071 12. BD ( 1) C 4 - H 9 / 85. RY*( 1) C 3 1.57 1.79 0.048 12. BD ( 1) C 4 - H 9 / 89. RY*( 5) C 3 0.72 2.73 0.040 12. BD ( 1) C 4 - H 9 /129. RY*( 1) C 5 1.22 1.51 0.038 12. BD ( 1) C 4 - H 9 /133. RY*( 5) C 5 0.60 2.41 0.034 12. BD ( 1) C 4 - H 9 /289. BD*( 1) C 2 - C 3 3.47 1.08 0.055 12. BD ( 1) C 4 - H 9 /292. BD*( 1) C 3 - C 4 0.85 1.09 0.027 12. BD ( 1) C 4 - H 9 /294. BD*( 1) C 4 - C 5 1.03 1.07 0.030 12. BD ( 1) C 4 - H 9 /297. BD*( 1) C 5 - C 6 4.41 1.07 0.062 13. BD ( 1) C 5 - C 6 / 41. RY*( 1) C 1 0.78 1.99 0.035 13. BD ( 1) C 5 - C 6 / 42. RY*( 2) C 1 2.21 1.79 0.056 13. BD ( 1) C 5 - C 6 /107. RY*( 1) C 4 2.04 1.90 0.056 13. BD ( 1) C 5 - C 6 /108. RY*( 2) C 4 0.60 1.78 0.029 13. BD ( 1) C 5 - C 6 /179. RY*( 2)Cl 8 0.53 1.39 0.024 13. BD ( 1) C 5 - C 6 /286. BD*( 1) C 1 - C 6 2.92 1.30 0.055 13. BD ( 1) C 5 - C 6 /288. BD*( 1) C 1 - H 14 2.14 1.17 0.045 13. BD ( 1) C 5 - C 6 /294. BD*( 1) C 4 - C 5 3.42 1.28 0.059 13. BD ( 1) C 5 - C 6 /296. BD*( 1) C 4 - H 9 2.20 1.16 0.045 13. BD ( 1) C 5 - C 6 /299. BD*( 1) C 6 - H 7 1.35 1.16 0.035 14. BD ( 1) C 5 -Cl 8 /107. RY*( 1) C 4 0.57 1.89 0.029 14. BD ( 1) C 5 -Cl 8 /129. RY*( 1) C 5 0.50 1.70 0.026 14. BD ( 1) C 5 -Cl 8 /151. RY*( 1) C 6 0.57 1.89 0.029 14. BD ( 1) C 5 -Cl 8 /286. BD*( 1) C 1 - C 6 2.11 1.28 0.047 14. BD ( 1) C 5 -Cl 8 /292. BD*( 1) C 3 - C 4 2.11 1.28 0.047 15. BD ( 1) C 6 - H 7 / 41. RY*( 1) C 1 1.57 1.79 0.048 15. BD ( 1) C 6 - H 7 / 45. RY*( 5) C 1 0.72 2.73 0.040 15. BD ( 1) C 6 - H 7 /129. RY*( 1) C 5 1.22 1.51 0.038 15. BD ( 1) C 6 - H 7 /133. RY*( 5) C 5 0.60 2.41 0.034 15. BD ( 1) C 6 - H 7 /285. BD*( 1) C 1 - C 2 3.47 1.08 0.055 15. BD ( 1) C 6 - H 7 /286. BD*( 1) C 1 - C 6 0.85 1.09 0.027 15. BD ( 1) C 6 - H 7 /294. BD*( 1) C 4 - C 5 4.41 1.07 0.062 15. BD ( 1) C 6 - H 7 /297. BD*( 1) C 5 - C 6 1.03 1.07 0.030 16. BD ( 1) N 11 - O 12 / 63. RY*( 1) C 2 1.73 2.60 0.060 16. BD ( 1) N 11 - O 12 /214. RY*( 1) N 11 0.87 2.24 0.039 16. BD ( 1) N 11 - O 12 /289. BD*( 1) C 2 - C 3 0.66 1.63 0.029 16. BD ( 1) N 11 - O 12 /291. BD*( 1) C 2 - N 11 0.73 1.36 0.029 17. BD ( 2) N 11 - O 12 / 40. LP ( 3) O 13 12.24 0.17 0.078 17. BD ( 2) N 11 - O 12 / 67. RY*( 5) C 2 0.58 1.35 0.025 17. BD ( 2) N 11 - O 12 /259. RY*( 2) O 13 1.24 1.31 0.036 17. BD ( 2) N 11 - O 12 /290. BD*( 2) C 2 - C 3 4.11 0.46 0.043 17. BD ( 2) N 11 - O 12 /301. BD*( 2) N 11 - O 12 7.53 0.32 0.052 18. BD ( 1) N 11 - O 13 / 63. RY*( 1) C 2 1.73 2.60 0.060 18. BD ( 1) N 11 - O 13 /214. RY*( 1) N 11 0.87 2.24 0.039 18. BD ( 1) N 11 - O 13 /285. BD*( 1) C 1 - C 2 0.66 1.63 0.029 18. BD ( 1) N 11 - O 13 /291. BD*( 1) C 2 - N 11 0.73 1.36 0.029 19. CR ( 1) C 1 / 63. RY*( 1) C 2 1.94 11.56 0.134 19. CR ( 1) C 1 /152. RY*( 2) C 6 0.90 11.09 0.089 19. CR ( 1) C 1 /153. RY*( 3) C 6 0.62 11.14 0.074 19. CR ( 1) C 1 /289. BD*( 1) C 2 - C 3 0.99 10.60 0.092 19. CR ( 1) C 1 /291. BD*( 1) C 2 - N 11 0.56 10.32 0.070 19. CR ( 1) C 1 /297. BD*( 1) C 5 - C 6 0.72 10.59 0.079 20. CR ( 1) C 2 / 42. RY*( 2) C 1 1.43 11.14 0.113 20. CR ( 1) C 2 / 86. RY*( 2) C 3 1.43 11.14 0.113 20. CR ( 1) C 2 /215. RY*( 2) N 11 0.68 11.36 0.079 20. CR ( 1) C 2 /285. BD*( 1) C 1 - C 2 0.73 10.65 0.079 20. CR ( 1) C 2 /286. BD*( 1) C 1 - C 6 0.57 10.65 0.070 20. CR ( 1) C 2 /289. BD*( 1) C 2 - C 3 0.73 10.65 0.079 20. CR ( 1) C 2 /291. BD*( 1) C 2 - N 11 0.99 10.37 0.093 20. CR ( 1) C 2 /292. BD*( 1) C 3 - C 4 0.57 10.65 0.070 21. CR ( 1) C 3 / 63. RY*( 1) C 2 1.94 11.56 0.134 21. CR ( 1) C 3 /108. RY*( 2) C 4 0.90 11.09 0.089 21. CR ( 1) C 3 /110. RY*( 4) C 4 0.62 11.14 0.074 21. CR ( 1) C 3 /285. BD*( 1) C 1 - C 2 0.99 10.60 0.092 21. CR ( 1) C 3 /291. BD*( 1) C 2 - N 11 0.56 10.32 0.070 21. CR ( 1) C 3 /294. BD*( 1) C 4 - C 5 0.72 10.59 0.079 22. CR ( 1) C 4 / 85. RY*( 1) C 3 0.54 11.30 0.070 22. CR ( 1) C 4 / 86. RY*( 2) C 3 1.21 11.09 0.103 22. CR ( 1) C 4 /129. RY*( 1) C 5 0.52 11.03 0.068 22. CR ( 1) C 4 /130. RY*( 2) C 5 2.30 10.84 0.141 22. CR ( 1) C 4 /289. BD*( 1) C 2 - C 3 0.72 10.60 0.078 22. CR ( 1) C 4 /297. BD*( 1) C 5 - C 6 0.96 10.59 0.091 22. CR ( 1) C 4 /298. BD*( 1) C 5 -Cl 8 0.92 10.19 0.087 23. CR ( 1) C 5 /108. RY*( 2) C 4 1.92 11.16 0.131 23. CR ( 1) C 5 /152. RY*( 2) C 6 1.92 11.16 0.131 23. CR ( 1) C 5 /286. BD*( 1) C 1 - C 6 0.62 10.68 0.073 23. CR ( 1) C 5 /292. BD*( 1) C 3 - C 4 0.62 10.68 0.073 23. CR ( 1) C 5 /294. BD*( 1) C 4 - C 5 0.72 10.66 0.079 23. CR ( 1) C 5 /297. BD*( 1) C 5 - C 6 0.72 10.66 0.079 23. CR ( 1) C 5 /298. BD*( 1) C 5 -Cl 8 2.39 10.26 0.141 24. CR ( 1) C 6 / 41. RY*( 1) C 1 0.54 11.30 0.070 24. CR ( 1) C 6 / 42. RY*( 2) C 1 1.21 11.09 0.103 24. CR ( 1) C 6 /129. RY*( 1) C 5 0.52 11.03 0.068 24. CR ( 1) C 6 /130. RY*( 2) C 5 2.30 10.84 0.141 24. CR ( 1) C 6 /285. BD*( 1) C 1 - C 2 0.72 10.60 0.078 24. CR ( 1) C 6 /294. BD*( 1) C 4 - C 5 0.96 10.59 0.091 24. CR ( 1) C 6 /298. BD*( 1) C 5 -Cl 8 0.92 10.19 0.087 26. CR ( 2)Cl 8 /129. RY*( 1) C 5 2.38 11.43 0.148 26. CR ( 2)Cl 8 /132. RY*( 4) C 5 0.57 11.33 0.071 26. CR ( 2)Cl 8 /294. BD*( 1) C 4 - C 5 0.69 10.99 0.078 26. CR ( 2)Cl 8 /297. BD*( 1) C 5 - C 6 0.69 10.99 0.078 30. CR ( 1) N 11 / 64. RY*( 2) C 2 1.29 15.42 0.126 31. CR ( 1) O 12 /214. RY*( 1) N 11 2.82 20.09 0.213 31. CR ( 1) O 12 /215. RY*( 2) N 11 0.71 20.20 0.107 31. CR ( 1) O 12 /217. RY*( 4) N 11 0.52 20.73 0.093 31. CR ( 1) O 12 /291. BD*( 1) C 2 - N 11 0.97 19.21 0.125 31. CR ( 1) O 12 /302. BD*( 1) N 11 - O 13 0.75 19.36 0.109 32. CR ( 1) O 13 /214. RY*( 1) N 11 2.82 20.09 0.213 32. CR ( 1) O 13 /215. RY*( 2) N 11 0.71 20.20 0.107 32. CR ( 1) O 13 /217. RY*( 4) N 11 0.52 20.73 0.093 32. CR ( 1) O 13 /291. BD*( 1) C 2 - N 11 0.97 19.21 0.125 32. CR ( 1) O 13 /300. BD*( 1) N 11 - O 12 0.75 19.36 0.109 33. LP ( 1)Cl 8 /129. RY*( 1) C 5 3.57 1.91 0.074 33. LP ( 1)Cl 8 /294. BD*( 1) C 4 - C 5 1.69 1.48 0.045 33. LP ( 1)Cl 8 /297. BD*( 1) C 5 - C 6 1.69 1.48 0.045 34. LP ( 2)Cl 8 /130. RY*( 2) C 5 1.21 1.11 0.033 34. LP ( 2)Cl 8 /294. BD*( 1) C 4 - C 5 4.39 0.86 0.055 34. LP ( 2)Cl 8 /297. BD*( 1) C 5 - C 6 4.39 0.86 0.055 35. LP ( 3)Cl 8 /131. RY*( 3) C 5 1.09 1.17 0.033 35. LP ( 3)Cl 8 /295. BD*( 2) C 4 - C 5 13.80 0.32 0.064 36. LP ( 1) O 12 /214. RY*( 1) N 11 6.36 1.95 0.099 36. LP ( 1) O 12 /215. RY*( 2) N 11 0.76 2.07 0.035 36. LP ( 1) O 12 /217. RY*( 4) N 11 1.71 2.59 0.060 36. LP ( 1) O 12 /218. RY*( 5) N 11 0.73 3.21 0.043 36. LP ( 1) O 12 /291. BD*( 1) C 2 - N 11 4.27 1.07 0.062 36. LP ( 1) O 12 /302. BD*( 1) N 11 - O 13 2.36 1.22 0.048 37. LP ( 2) O 12 /214. RY*( 1) N 11 0.70 1.44 0.029 37. LP ( 2) O 12 /215. RY*( 2) N 11 1.75 1.56 0.048 37. LP ( 2) O 12 /217. RY*( 4) N 11 0.80 2.08 0.037 37. LP ( 2) O 12 /218. RY*( 5) N 11 0.51 2.70 0.034 37. LP ( 2) O 12 /286. BD*( 1) C 1 - C 6 0.54 0.85 0.019 37. LP ( 2) O 12 /289. BD*( 1) C 2 - C 3 0.70 0.84 0.022 37. LP ( 2) O 12 /291. BD*( 1) C 2 - N 11 12.51 0.56 0.075 37. LP ( 2) O 12 /302. BD*( 1) N 11 - O 13 20.78 0.72 0.110 38. LP ( 1) O 13 /214. RY*( 1) N 11 6.36 1.95 0.099 38. LP ( 1) O 13 /215. RY*( 2) N 11 0.76 2.07 0.035 38. LP ( 1) O 13 /217. RY*( 4) N 11 1.71 2.59 0.060 38. LP ( 1) O 13 /218. RY*( 5) N 11 0.73 3.21 0.043 38. LP ( 1) O 13 /291. BD*( 1) C 2 - N 11 4.27 1.07 0.062 38. LP ( 1) O 13 /300. BD*( 1) N 11 - O 12 2.36 1.22 0.048 39. LP ( 2) O 13 /214. RY*( 1) N 11 0.70 1.44 0.029 39. LP ( 2) O 13 /215. RY*( 2) N 11 1.75 1.56 0.048 39. LP ( 2) O 13 /217. RY*( 4) N 11 0.80 2.08 0.037 39. LP ( 2) O 13 /218. RY*( 5) N 11 0.51 2.70 0.034 39. LP ( 2) O 13 /285. BD*( 1) C 1 - C 2 0.70 0.84 0.022 39. LP ( 2) O 13 /291. BD*( 1) C 2 - N 11 12.51 0.56 0.075 39. LP ( 2) O 13 /292. BD*( 1) C 3 - C 4 0.54 0.85 0.019 39. LP ( 2) O 13 /300. BD*( 1) N 11 - O 12 20.78 0.72 0.110 40. LP ( 3) O 13 /216. RY*( 3) N 11 2.59 2.11 0.077 40. LP ( 3) O 13 /224. RY*( 11) N 11 0.73 1.22 0.031 40. LP ( 3) O 13 /259. RY*( 2) O 13 0.76 1.14 0.031 40. LP ( 3) O 13 /301. BD*( 2) N 11 - O 12 168.28 0.14 0.140 287. BD*( 2) C 1 - C 6 / 43. RY*( 3) C 1 1.09 0.49 0.054 287. BD*( 2) C 1 - C 6 /154. RY*( 4) C 6 0.91 0.65 0.057 290. BD*( 2) C 2 - C 3 / 69. RY*( 7) C 2 0.56 2.10 0.070 290. BD*( 2) C 2 - C 3 / 87. RY*( 3) C 3 2.52 0.55 0.076 290. BD*( 2) C 2 - C 3 / 97. RY*( 13) C 3 0.92 0.71 0.052 291. BD*( 1) C 2 - N 11 / 65. RY*( 3) C 2 1.09 1.13 0.136 291. BD*( 1) C 2 - N 11 /221. RY*( 8) N 11 1.20 1.35 0.157 291. BD*( 1) C 2 - N 11 /286. BD*( 1) C 1 - C 6 1.22 0.28 0.068 291. BD*( 1) C 2 - N 11 /288. BD*( 1) C 1 - H 14 1.63 0.15 0.058 291. BD*( 1) C 2 - N 11 /292. BD*( 1) C 3 - C 4 1.22 0.28 0.068 291. BD*( 1) C 2 - N 11 /293. BD*( 1) C 3 - H 10 1.63 0.15 0.058 295. BD*( 2) C 4 - C 5 /109. RY*( 3) C 4 2.94 0.75 0.096 295. BD*( 2) C 4 - C 5 /131. RY*( 3) C 5 0.89 0.85 0.056 295. BD*( 2) C 4 - C 5 /154. RY*( 4) C 6 0.76 0.66 0.046 295. BD*( 2) C 4 - C 5 /178. RY*( 1)Cl 8 0.86 0.67 0.049 295. BD*( 2) C 4 - C 5 /287. BD*( 2) C 1 - C 6 175.50 0.02 0.080 301. BD*( 2) N 11 - O 12 /216. RY*( 3) N 11 2.61 1.97 0.114 301. BD*( 2) N 11 - O 12 /224. RY*( 11) N 11 0.99 1.07 0.052 301. BD*( 2) N 11 - O 12 /237. RY*( 2) O 12 2.69 1.00 0.083 301. BD*( 2) N 11 - O 12 /248. RY*( 13) O 12 0.61 2.02 0.056 301. BD*( 2) N 11 - O 12 /259. RY*( 2) O 13 1.21 0.99 0.055 301. BD*( 2) N 11 - O 12 /290. BD*( 2) C 2 - C 3 15.14 0.14 0.059 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H4NO2Cl) 1. BD ( 1) C 1 - C 2 1.97481 -0.75284 289(g),286(g),152(v),299(v) 302(v),293(v),214(v),288(g) 85(v),151(v) 2. BD ( 1) C 1 - C 6 1.96809 -0.74259 298(v),291(v),297(g),285(g) 63(v),64(v),288(g),130(v) 299(g),129(v) 3. BD ( 2) C 1 - C 6 1.65093 -0.29317 295(v),290(v),70(v),131(v) 154(g) 4. BD ( 1) C 1 - H 14 1.97454 -0.55421 289(v),297(v),64(v),151(v) 291(v),286(g),285(g),66(v) 157(v),299(v) 5. BD ( 1) C 2 - C 3 1.97481 -0.75284 285(g),292(g),108(v),296(v) 300(v),288(v),214(v),293(g) 41(v),107(v) 6. BD ( 2) C 2 - C 3 1.64231 -0.30154 301(v),287(v),295(v),40(r) 43(v),219(v) 7. BD ( 1) C 2 - N 11 1.98809 -0.82814 236(v),258(v),286(v),292(v) 41(v),85(v),285(g),289(g) 8. BD ( 1) C 3 - C 4 1.96809 -0.74259 298(v),291(v),294(g),289(g) 63(v),64(v),293(g),130(v) 296(g),129(v) 9. BD ( 1) C 3 - H 10 1.97454 -0.55421 285(v),294(v),64(v),107(v) 291(v),292(g),289(g),66(v) 113(v),296(v) 10. BD ( 1) C 4 - C 5 1.97950 -0.76286 297(g),292(g),86(v),299(v) 293(v),151(v),296(g),85(v) 152(v),179(v) 11. BD ( 2) C 4 - C 5 1.64988 -0.30551 290(v),287(v),178(v),154(v) 12. BD ( 1) C 4 - H 9 1.97755 -0.55592 297(v),289(v),85(v),129(v) 294(g),292(g),89(v),133(v) 13. BD ( 1) C 5 - C 6 1.97950 -0.76286 294(g),286(g),42(v),296(v) 288(v),107(v),299(g),41(v) 108(v),179(v) 14. BD ( 1) C 5 -Cl 8 1.98811 -0.74845 286(v),292(v),107(v),151(v) 129(g) 15. BD ( 1) C 6 - H 7 1.97755 -0.55592 294(v),285(v),41(v),129(v) 297(g),286(g),45(v),133(v) 16. BD ( 1) N 11 - O 12 1.99572 -1.10866 63(v),214(g),291(g),289(v) 17. BD ( 2) N 11 - O 12 1.98627 -0.47280 40(v),301(g),290(v),259(v) 67(v) 18. BD ( 1) N 11 - O 13 1.99572 -1.10866 63(v),214(g),291(g),285(v) 19. CR ( 1) C 1 1.99904 -10.07435 63(v),289(v),152(v),297(v) 153(v),291(v) 20. CR ( 1) C 2 1.99876 -10.12047 42(v),86(v),291(g),285(g) 289(g),215(v),286(v),292(v) 21. CR ( 1) C 3 1.99904 -10.07435 63(v),285(v),108(v),294(v) 110(v),291(v) 22. CR ( 1) C 4 1.99896 -10.07019 130(v),86(v),297(v),298(v) 289(v),85(v),129(v) 23. CR ( 1) C 5 1.99857 -10.14454 298(g),108(v),152(v),294(g) 297(g),286(v),292(v) 24. CR ( 1) C 6 1.99896 -10.07019 130(v),42(v),294(v),298(v) 285(v),41(v),129(v) 25. CR ( 1)Cl 8 2.00000 -100.27587 26. CR ( 2)Cl 8 1.99969 -10.47579 129(v),294(v),297(v),132(v) 27. CR ( 3)Cl 8 1.99999 -7.24527 28. CR ( 4)Cl 8 1.99999 -7.24473 29. CR ( 5)Cl 8 1.99991 -7.25278 30. CR ( 1) N 11 1.99944 -14.42066 64(v) 31. CR ( 1) O 12 1.99979 -18.95978 214(v),291(v),302(v),215(v) 217(v) 32. CR ( 1) O 13 1.99979 -18.95978 214(v),291(v),300(v),215(v) 217(v) 33. LP ( 1)Cl 8 1.99170 -0.95749 129(v),294(v),297(v) 34. LP ( 2)Cl 8 1.97034 -0.34553 294(v),297(v),130(v) 35. LP ( 3)Cl 8 1.91288 -0.34430 295(v),131(v) 36. LP ( 1) O 12 1.98145 -0.82165 214(v),291(v),302(v),217(v) 215(v),218(v) 37. LP ( 2) O 12 1.89992 -0.31416 302(v),291(v),215(v),217(v) 214(v),289(r),286(r),218(v) 38. LP ( 1) O 13 1.98145 -0.82165 214(v),291(v),300(v),217(v) 215(v),218(v) 39. LP ( 2) O 13 1.89992 -0.31416 300(v),291(v),215(v),217(v) 214(v),285(r),292(r),218(v) 40. LP ( 3) O 13 1.45055 -0.29901 301(v),216(v),259(g),224(v) 41. RY*( 1) C 1 0.00648 1.23032 42. RY*( 2) C 1 0.00319 1.02436 43. RY*( 3) C 1 0.00135 0.47791 44. RY*( 4) C 1 0.00079 1.66007 45. RY*( 5) C 1 0.00053 2.17402 46. RY*( 6) C 1 0.00046 2.24455 47. RY*( 7) C 1 0.00034 2.02179 48. RY*( 8) C 1 0.00019 1.46019 49. RY*( 9) C 1 0.00020 1.79728 50. RY*( 10) C 1 0.00011 2.70164 51. RY*( 11) C 1 0.00009 0.89603 52. RY*( 12) C 1 0.00007 2.73970 53. RY*( 13) C 1 0.00005 0.70872 54. RY*( 14) C 1 0.00004 2.47532 55. RY*( 15) C 1 0.00002 3.00952 56. RY*( 16) C 1 0.00001 2.14956 57. RY*( 17) C 1 0.00000 4.09867 58. RY*( 18) C 1 0.00000 17.39386 59. RY*( 19) C 1 0.00000 3.02416 60. RY*( 20) C 1 0.00000 3.23014 61. RY*( 21) C 1 0.00000 2.72181 62. RY*( 22) C 1 0.00001 2.90600 63. RY*( 1) C 2 0.00725 1.48974 64. RY*( 2) C 2 0.00648 1.00068 65. RY*( 3) C 2 0.00084 1.37621 66. RY*( 4) C 2 0.00077 2.43553 67. RY*( 5) C 2 0.00072 0.88181 68. RY*( 6) C 2 0.00058 2.55083 69. RY*( 7) C 2 0.00055 2.08941 70. RY*( 8) C 2 0.00048 1.55326 71. RY*( 9) C 2 0.00042 1.63182 72. RY*( 10) C 2 0.00020 1.31706 73. RY*( 11) C 2 0.00014 3.31244 74. RY*( 12) C 2 0.00012 1.90506 75. RY*( 13) C 2 0.00012 2.05064 76. RY*( 14) C 2 0.00006 3.07291 77. RY*( 15) C 2 0.00006 2.72817 78. RY*( 16) C 2 0.00002 2.80998 79. RY*( 17) C 2 0.00001 2.24498 80. RY*( 18) C 2 0.00000 2.65556 81. RY*( 19) C 2 0.00001 18.50939 82. RY*( 20) C 2 0.00001 3.19429 83. RY*( 21) C 2 0.00000 0.56051 84. RY*( 22) C 2 0.00000 2.83424 85. RY*( 1) C 3 0.00648 1.23032 86. RY*( 2) C 3 0.00319 1.02436 87. RY*( 3) C 3 0.00145 0.53392 88. RY*( 4) C 3 0.00079 1.66007 89. RY*( 5) C 3 0.00053 2.17402 90. RY*( 6) C 3 0.00046 2.20309 91. RY*( 7) C 3 0.00034 2.02179 92. RY*( 8) C 3 0.00019 1.46034 93. RY*( 9) C 3 0.00020 1.79713 94. RY*( 10) C 3 0.00011 2.70164 95. RY*( 11) C 3 0.00009 0.89733 96. RY*( 12) C 3 0.00007 2.73970 97. RY*( 13) C 3 0.00005 0.69945 98. RY*( 14) C 3 0.00004 2.47532 99. RY*( 15) C 3 0.00002 3.00952 100. RY*( 16) C 3 0.00001 2.14949 101. RY*( 17) C 3 0.00000 4.07871 102. RY*( 18) C 3 0.00000 17.42099 103. RY*( 19) C 3 0.00000 3.01674 104. RY*( 20) C 3 0.00000 3.22888 105. RY*( 21) C 3 0.00000 2.72177 106. RY*( 22) C 3 0.00001 2.90008 107. RY*( 1) C 4 0.00596 1.13666 108. RY*( 2) C 4 0.00286 1.01311 109. RY*( 3) C 4 0.00102 0.72829 110. RY*( 4) C 4 0.00098 1.06772 111. RY*( 5) C 4 0.00070 1.91099 112. RY*( 6) C 4 0.00035 1.28348 113. RY*( 7) C 4 0.00030 2.61284 114. RY*( 8) C 4 0.00024 2.03970 115. RY*( 9) C 4 0.00016 1.14852 116. RY*( 10) C 4 0.00010 1.65991 117. RY*( 11) C 4 0.00007 2.18928 118. RY*( 12) C 4 0.00005 2.28661 119. RY*( 13) C 4 0.00003 1.36222 120. RY*( 14) C 4 0.00002 1.32355 121. RY*( 15) C 4 0.00000 2.94915 122. RY*( 16) C 4 0.00000 20.30259 123. RY*( 17) C 4 0.00000 2.76200 124. RY*( 18) C 4 0.00001 2.90397 125. RY*( 19) C 4 0.00000 1.05380 126. RY*( 20) C 4 0.00000 3.48459 127. RY*( 21) C 4 0.00000 2.88955 128. RY*( 22) C 4 0.00000 3.35050 129. RY*( 1) C 5 0.00715 0.95645 130. RY*( 2) C 5 0.00672 0.76649 131. RY*( 3) C 5 0.00326 0.82592 132. RY*( 4) C 5 0.00099 0.85769 133. RY*( 5) C 5 0.00085 1.85398 134. RY*( 6) C 5 0.00064 2.18510 135. RY*( 7) C 5 0.00051 2.45532 136. RY*( 8) C 5 0.00041 1.99267 137. RY*( 9) C 5 0.00016 1.59960 138. RY*( 10) C 5 0.00010 4.06566 139. RY*( 11) C 5 0.00004 4.00312 140. RY*( 12) C 5 0.00003 3.55260 141. RY*( 13) C 5 0.00004 1.54618 142. RY*( 14) C 5 0.00002 2.37765 143. RY*( 15) C 5 0.00000 19.23566 144. RY*( 16) C 5 0.00000 2.58279 145. RY*( 17) C 5 0.00000 1.70498 146. RY*( 18) C 5 0.00001 2.09562 147. RY*( 19) C 5 0.00000 0.47294 148. RY*( 20) C 5 0.00001 2.17704 149. RY*( 21) C 5 0.00000 2.33536 150. RY*( 22) C 5 0.00000 1.92926 151. RY*( 1) C 6 0.00596 1.13666 152. RY*( 2) C 6 0.00286 1.01311 153. RY*( 3) C 6 0.00098 1.06772 154. RY*( 4) C 6 0.00089 0.64027 155. RY*( 5) C 6 0.00070 1.91099 156. RY*( 6) C 6 0.00035 1.52637 157. RY*( 7) C 6 0.00030 2.61284 158. RY*( 8) C 6 0.00026 1.87435 159. RY*( 9) C 6 0.00016 1.14852 160. RY*( 10) C 6 0.00010 1.65991 161. RY*( 11) C 6 0.00007 2.18928 162. RY*( 12) C 6 0.00005 2.28661 163. RY*( 13) C 6 0.00003 1.37399 164. RY*( 14) C 6 0.00002 1.70837 165. RY*( 15) C 6 0.00000 3.01291 166. RY*( 16) C 6 0.00000 20.22028 167. RY*( 17) C 6 0.00000 2.76615 168. RY*( 18) C 6 0.00001 2.52474 169. RY*( 19) C 6 0.00000 0.95190 170. RY*( 20) C 6 0.00000 3.50644 171. RY*( 21) C 6 0.00000 2.98723 172. RY*( 22) C 6 0.00000 3.34161 173. RY*( 1) H 7 0.00075 1.12858 174. RY*( 2) H 7 0.00021 2.10577 175. RY*( 3) H 7 0.00022 1.88752 176. RY*( 4) H 7 0.00006 2.54713 177. RY*( 5) H 7 0.00003 2.60142 178. RY*( 1)Cl 8 0.00428 0.64137 179. RY*( 2)Cl 8 0.00254 0.63177 180. RY*( 3)Cl 8 0.00077 0.69774 181. RY*( 4)Cl 8 0.00023 0.77495 182. RY*( 5)Cl 8 0.00015 0.91799 183. RY*( 6)Cl 8 0.00008 0.52434 184. RY*( 7)Cl 8 0.00005 1.78873 185. RY*( 8)Cl 8 0.00002 0.85969 186. RY*( 9)Cl 8 0.00000 1.43901 187. RY*( 10)Cl 8 0.00000 16.37291 188. RY*( 11)Cl 8 0.00000 4.71373 189. RY*( 12)Cl 8 0.00000 23.19307 190. RY*( 13)Cl 8 0.00000 207.76738 191. RY*( 14)Cl 8 0.00000 0.63532 192. RY*( 15)Cl 8 0.00000 4.66757 193. RY*( 16)Cl 8 0.00000 23.66411 194. RY*( 17)Cl 8 0.00000 0.90705 195. RY*( 18)Cl 8 0.00000 2.33163 196. RY*( 19)Cl 8 0.00000 3.73415 197. RY*( 20)Cl 8 0.00000 2.42579 198. RY*( 21)Cl 8 0.00001 0.85528 199. RY*( 22)Cl 8 0.00000 2.49324 200. RY*( 23)Cl 8 0.00000 1.45508 201. RY*( 24)Cl 8 0.00000 2.39259 202. RY*( 25)Cl 8 0.00000 23.57419 203. RY*( 26)Cl 8 0.00000 2.65446 204. RY*( 1) H 9 0.00075 1.12858 205. RY*( 2) H 9 0.00021 2.10577 206. RY*( 3) H 9 0.00022 1.88752 207. RY*( 4) H 9 0.00006 2.54713 208. RY*( 5) H 9 0.00003 2.60142 209. RY*( 1) H 10 0.00103 1.23539 210. RY*( 2) H 10 0.00018 1.97235 211. RY*( 3) H 10 0.00017 1.92719 212. RY*( 4) H 10 0.00004 2.55972 213. RY*( 5) H 10 0.00004 2.64111 214. RY*( 1) N 11 0.01709 1.12841 215. RY*( 2) N 11 0.00956 1.24371 216. RY*( 3) N 11 0.00679 1.80894 217. RY*( 4) N 11 0.00352 1.76977 218. RY*( 5) N 11 0.00317 2.38610 219. RY*( 6) N 11 0.00138 1.25664 220. RY*( 7) N 11 0.00053 1.76593 221. RY*( 8) N 11 0.00015 1.59657 222. RY*( 9) N 11 0.00015 4.84231 223. RY*( 10) N 11 0.00010 1.42434 224. RY*( 11) N 11 0.00005 0.91706 225. RY*( 12) N 11 0.00004 1.99250 226. RY*( 13) N 11 0.00002 3.75568 227. RY*( 14) N 11 0.00001 4.48055 228. RY*( 15) N 11 0.00000 3.97979 229. RY*( 16) N 11 0.00000 4.56490 230. RY*( 17) N 11 0.00000 0.57790 231. RY*( 18) N 11 0.00000 3.72483 232. RY*( 19) N 11 0.00000 34.49310 233. RY*( 20) N 11 0.00000 4.79181 234. RY*( 21) N 11 0.00001 1.20532 235. RY*( 22) N 11 0.00000 4.68173 236. RY*( 1) O 12 0.00316 0.82314 237. RY*( 2) O 12 0.00195 0.83811 238. RY*( 3) O 12 0.00068 1.01845 239. RY*( 4) O 12 0.00021 2.08467 240. RY*( 5) O 12 0.00015 1.40126 241. RY*( 6) O 12 0.00011 1.34948 242. RY*( 7) O 12 0.00010 1.54980 243. RY*( 8) O 12 0.00005 2.86890 244. RY*( 9) O 12 0.00001 4.99778 245. RY*( 10) O 12 0.00002 0.91080 246. RY*( 11) O 12 0.00001 1.61348 247. RY*( 12) O 12 0.00000 5.13494 248. RY*( 13) O 12 0.00000 1.86320 249. RY*( 14) O 12 0.00000 6.57002 250. RY*( 15) O 12 0.00001 1.02035 251. RY*( 16) O 12 0.00000 6.61013 252. RY*( 17) O 12 0.00000 49.40765 253. RY*( 18) O 12 0.00000 6.62698 254. RY*( 19) O 12 0.00000 4.94426 255. RY*( 20) O 12 0.00000 6.79017 256. RY*( 21) O 12 0.00001 1.60909 257. RY*( 22) O 12 0.00000 6.52113 258. RY*( 1) O 13 0.00316 0.82314 259. RY*( 2) O 13 0.00162 0.83719 260. RY*( 3) O 13 0.00068 1.01845 261. RY*( 4) O 13 0.00021 2.08467 262. RY*( 5) O 13 0.00015 1.40126 263. RY*( 6) O 13 0.00011 1.34948 264. RY*( 7) O 13 0.00010 1.54985 265. RY*( 8) O 13 0.00005 2.86890 266. RY*( 9) O 13 0.00001 4.89530 267. RY*( 10) O 13 0.00002 0.91279 268. RY*( 11) O 13 0.00001 1.85475 269. RY*( 12) O 13 0.00000 4.99756 270. RY*( 13) O 13 0.00000 1.86330 271. RY*( 14) O 13 0.00000 6.56998 272. RY*( 15) O 13 0.00000 49.39761 273. RY*( 16) O 13 0.00000 6.61016 274. RY*( 17) O 13 0.00001 0.98259 275. RY*( 18) O 13 0.00000 6.68736 276. RY*( 19) O 13 0.00000 4.94426 277. RY*( 20) O 13 0.00000 6.79301 278. RY*( 21) O 13 0.00001 1.63441 279. RY*( 22) O 13 0.00000 6.47898 280. RY*( 1) H 14 0.00103 1.23539 281. RY*( 2) H 14 0.00018 1.97235 282. RY*( 3) H 14 0.00017 1.92719 283. RY*( 4) H 14 0.00004 2.55972 284. RY*( 5) H 14 0.00004 2.64111 285. BD*( 1) C 1 - C 2 0.02205 0.52496 286. BD*( 1) C 1 - C 6 0.01596 0.53382 287. BD*( 2) C 1 - C 6 0.29182 -0.00839 290(v),295(v),43(g),154(g) 288. BD*( 1) C 1 - H 14 0.01322 0.40451 289. BD*( 1) C 2 - C 3 0.02205 0.52496 290. BD*( 2) C 2 - C 3 0.37993 -0.01464 287(v),295(v),301(v),87(g) 97(g),69(g) 291. BD*( 1) C 2 - N 11 0.10455 0.25034 288(v),293(v),221(g),65(g) 286(v),292(v) 292. BD*( 1) C 3 - C 4 0.01596 0.53382 293. BD*( 1) C 3 - H 10 0.01322 0.40451 294. BD*( 1) C 4 - C 5 0.02845 0.51784 295. BD*( 2) C 4 - C 5 0.38199 -0.02370 290(v),287(v),109(g),131(g) 178(v),154(v) 296. BD*( 1) C 4 - H 9 0.01355 0.39575 297. BD*( 1) C 5 - C 6 0.02845 0.51784 298. BD*( 1) C 5 -Cl 8 0.03113 0.11820 299. BD*( 1) C 6 - H 7 0.01355 0.39575 300. BD*( 1) N 11 - O 12 0.05619 0.40108 301. BD*( 2) N 11 - O 12 0.62334 -0.15750 40(v),290(v),237(g),216(g) 259(v),224(g),248(g) 302. BD*( 1) N 11 - O 13 0.05619 0.40108 ------------------------------- Total Lewis 77.72615 ( 97.1577%) Valence non-Lewis 2.11162 ( 2.6395%) Rydberg non-Lewis 0.16222 ( 0.2028%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C6H4Cl1N1O2\BESSELMAN\17- Dec-2024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom= Connectivity\\C6H4O2NCl para-chloronitrobenzene C2v\\0,1\C\C,1,1.38855 4231\C,2,1.388554231,1,121.8526054\C,3,1.386664032,2,119.0614255,1,0., 0\C,4,1.391044576,3,119.2949485,2,0.,0\C,1,1.386664032,2,119.0614255,3 ,0.,0\H,6,1.081281697,1,120.5608193,2,180.,0\Cl,5,1.748059,6,119.28267 68,1,180.,0\H,4,1.081281697,5,120.1442322,6,180.,0\H,3,1.080412321,4,1 21.2368411,5,180.,0\N,2,1.47256,1,119.0736973,6,180.,0\O,11,1.22518785 9,2,117.6199659,1,0.,0\O,11,1.225187859,2,117.6199659,1,180.,0\H,1,1.0 80412321,2,119.7017334,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A1\H F=-896.5108822\RMSD=4.654e-09\Dipole=1.1340296,0.,-0.6305111\Quadrupol e=-5.5364971,2.4579336,3.0785635,0.,6.9331136,0.\PG=C02V [C2(N1C1C1Cl1 ),SGV(C4H4O2)]\\@ The archive entry for this job was punched. THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 2 minutes 4.6 seconds. Elapsed time: 0 days 0 hours 2 minutes 5.2 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 17 12:59:47 2024.