Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198789/Gau-1503654.inp" -scrdir="/scratch/webmo-1704971/198789/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1503655. 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 ortho-chloronitrobenzene ---------------------------------- 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 H 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 Cl 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 1.39039 B2 1.39537 B3 1.39163 B4 1.38809 B5 1.38529 B6 1.08222 B7 1.08294 B8 1.08165 B9 1.74105 B10 1.47405 B11 1.22537 B12 1.22078 B13 1.08133 A1 120.86044 A2 118.71725 A3 120.4654 A4 119.96254 A5 119.87844 A6 120.26424 A7 120.72695 A8 118.1022 A9 116.60871 A10 116.66645 A11 117.90396 A12 118.52553 D1 0.69906 D2 0.74573 D3 -1.77186 D4 -178.92111 D5 179.54001 D6 178.51478 D7 177.99414 D8 177.92889 D9 40.30744 D10 -137.97181 D11 178.52347 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 1.390390 3 6 0 1.197810 0.000000 2.106142 4 6 0 2.397792 0.014890 1.401539 5 6 0 2.398744 0.045005 0.013779 6 6 0 1.199574 0.037108 -0.691860 7 1 0 1.197523 0.054722 -1.773936 8 1 0 3.343313 0.066388 -0.515463 9 1 0 3.327189 -0.003233 1.954578 10 17 0 1.267912 -0.091490 3.843371 11 7 0 -1.317908 0.006883 2.050609 12 8 0 -2.187306 -0.696949 1.550315 13 8 0 -1.466002 0.729946 3.022999 14 1 0 -0.949744 -0.024481 -0.516388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390390 0.000000 3 C 2.422929 1.395367 0.000000 4 C 2.777398 2.397864 1.391633 0.000000 5 C 2.399206 2.766054 2.412934 1.388087 0.000000 6 C 1.385288 2.403356 2.798248 2.412165 1.391402 7 H 2.141005 3.383787 3.880464 3.394978 2.153823 8 H 3.383467 3.848951 3.388274 2.138120 1.082942 9 H 3.858831 3.374686 2.134769 1.081647 2.151985 10 Cl 4.048144 2.762804 1.741048 2.692672 3.995395 11 N 2.437607 1.474048 2.516341 3.771973 4.238353 12 O 2.770112 2.301222 3.500528 4.642411 4.893189 13 O 3.438096 2.312443 2.910214 4.250805 4.945787 14 H 1.081328 2.130356 3.389727 3.858237 3.390911 6 7 8 9 10 6 C 0.000000 7 H 1.082222 0.000000 8 H 2.151183 2.487631 0.000000 9 H 3.395881 4.294259 2.471074 0.000000 10 Cl 4.537568 5.619650 4.830283 2.795701 0.000000 11 N 3.722870 4.577863 5.321207 4.646101 3.148037 12 O 4.127607 4.803407 5.952971 5.572642 4.190850 13 O 4.624445 5.528189 6.007539 4.965255 2.970194 14 H 2.157348 2.489669 4.294018 4.939462 4.891828 11 12 13 14 11 N 0.000000 12 O 1.225369 0.000000 13 O 1.220775 2.173731 0.000000 14 H 2.593454 2.501007 3.655536 0.000000 Stoichiometry C6H4ClNO2 Framework group C1[X(C6H4ClNO2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.844184 -1.597223 0.060049 2 6 0 0.069974 -0.550191 0.025062 3 6 0 -0.361944 0.775946 -0.018028 4 6 0 -1.729346 1.034401 -0.010540 5 6 0 -2.642469 -0.009038 0.054459 6 6 0 -2.202883 -1.328713 0.089431 7 1 0 -2.912772 -2.144340 0.134307 8 1 0 -3.702123 0.213840 0.069371 9 1 0 -2.066018 2.061027 -0.062029 10 17 0 0.727364 2.127238 -0.154651 11 7 0 1.497065 -0.918852 0.042922 12 8 0 1.822652 -1.889958 -0.629741 13 8 0 2.248535 -0.260253 0.744229 14 1 0 -0.468118 -2.611014 0.068461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5052602 1.2190667 0.7041256 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 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 **** 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 322 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 578.2548138235 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 1.57D-06 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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. 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) = -896.498907879 A.U. after 16 cycles NFock= 16 Conv=0.25D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.57614 -19.17481 -19.17325 -14.56837 -10.27696 Alpha occ. eigenvalues -- -10.26263 -10.22101 -10.21747 -10.21678 -10.21291 Alpha occ. eigenvalues -- -9.49045 -7.25534 -7.24537 -7.24459 -1.25048 Alpha occ. eigenvalues -- -1.07759 -0.93382 -0.87361 -0.83070 -0.77676 Alpha occ. eigenvalues -- -0.72053 -0.65433 -0.62072 -0.57706 -0.55576 Alpha occ. eigenvalues -- -0.53553 -0.53089 -0.50061 -0.48527 -0.46770 Alpha occ. eigenvalues -- -0.43299 -0.41689 -0.40037 -0.36507 -0.34908 Alpha occ. eigenvalues -- -0.32980 -0.32923 -0.31668 -0.29374 -0.28147 Alpha virt. eigenvalues -- -0.10455 -0.05499 -0.03876 -0.01620 -0.00145 Alpha virt. eigenvalues -- 0.01203 0.01926 0.03857 0.04328 0.04553 Alpha virt. eigenvalues -- 0.05568 0.06805 0.07767 0.07990 0.08533 Alpha virt. eigenvalues -- 0.09551 0.10489 0.11054 0.11767 0.12267 Alpha virt. eigenvalues -- 0.12587 0.13369 0.13702 0.14753 0.16174 Alpha virt. eigenvalues -- 0.16396 0.16936 0.17239 0.17756 0.18491 Alpha virt. eigenvalues -- 0.18797 0.19204 0.19981 0.20357 0.20554 Alpha virt. eigenvalues -- 0.21135 0.22110 0.22713 0.23378 0.24942 Alpha virt. eigenvalues -- 0.25249 0.26298 0.26530 0.27074 0.28275 Alpha virt. eigenvalues -- 0.28753 0.29178 0.30086 0.30483 0.31805 Alpha virt. eigenvalues -- 0.32999 0.34894 0.35750 0.38732 0.40088 Alpha virt. eigenvalues -- 0.41119 0.41477 0.42534 0.44498 0.44769 Alpha virt. eigenvalues -- 0.47307 0.47847 0.48215 0.49052 0.49403 Alpha virt. eigenvalues -- 0.50112 0.50377 0.51720 0.53127 0.53689 Alpha virt. eigenvalues -- 0.55205 0.56481 0.57701 0.58728 0.60942 Alpha virt. eigenvalues -- 0.61620 0.62071 0.63105 0.64219 0.65916 Alpha virt. eigenvalues -- 0.66826 0.68704 0.69112 0.72117 0.73247 Alpha virt. eigenvalues -- 0.73930 0.75111 0.76574 0.77611 0.77893 Alpha virt. eigenvalues -- 0.78717 0.79976 0.80299 0.80847 0.82296 Alpha virt. eigenvalues -- 0.88350 0.88992 0.90098 0.90941 0.94653 Alpha virt. eigenvalues -- 0.95656 0.96513 0.98935 1.02370 1.03959 Alpha virt. eigenvalues -- 1.06884 1.10558 1.10873 1.11623 1.13175 Alpha virt. eigenvalues -- 1.13783 1.14371 1.16024 1.18380 1.20042 Alpha virt. eigenvalues -- 1.20912 1.22887 1.23211 1.24196 1.25614 Alpha virt. eigenvalues -- 1.29041 1.30383 1.31772 1.32506 1.35010 Alpha virt. eigenvalues -- 1.36642 1.38665 1.45885 1.48706 1.49704 Alpha virt. eigenvalues -- 1.52080 1.53657 1.55035 1.58467 1.59872 Alpha virt. eigenvalues -- 1.62001 1.63851 1.65387 1.67654 1.70692 Alpha virt. eigenvalues -- 1.72958 1.75609 1.79229 1.81037 1.84388 Alpha virt. eigenvalues -- 1.90671 1.92224 1.94502 1.97815 2.07464 Alpha virt. eigenvalues -- 2.13153 2.15897 2.21310 2.27085 2.29234 Alpha virt. eigenvalues -- 2.31726 2.34693 2.38007 2.38666 2.44091 Alpha virt. eigenvalues -- 2.48364 2.49391 2.50320 2.54745 2.57381 Alpha virt. eigenvalues -- 2.59712 2.60338 2.60960 2.63405 2.66038 Alpha virt. eigenvalues -- 2.68702 2.72177 2.72967 2.76001 2.79668 Alpha virt. eigenvalues -- 2.81391 2.81972 2.84138 2.88096 2.90489 Alpha virt. eigenvalues -- 2.99922 3.06353 3.07695 3.08203 3.12025 Alpha virt. eigenvalues -- 3.13951 3.17596 3.22014 3.23830 3.25800 Alpha virt. eigenvalues -- 3.26250 3.28877 3.34870 3.36978 3.39117 Alpha virt. eigenvalues -- 3.39868 3.40802 3.43096 3.47881 3.53401 Alpha virt. eigenvalues -- 3.54065 3.55763 3.57173 3.57564 3.58409 Alpha virt. eigenvalues -- 3.61080 3.65635 3.72332 3.72852 3.74147 Alpha virt. eigenvalues -- 3.79515 3.80933 3.83712 3.89490 3.90993 Alpha virt. eigenvalues -- 3.91610 3.97006 4.02174 4.07869 4.30360 Alpha virt. eigenvalues -- 4.35993 4.43160 4.57917 4.61078 4.73257 Alpha virt. eigenvalues -- 4.76555 4.82703 4.88024 4.97529 5.00901 Alpha virt. eigenvalues -- 5.03834 5.06448 5.08965 5.25653 5.34860 Alpha virt. eigenvalues -- 5.38441 5.93829 6.31121 6.73265 6.76942 Alpha virt. eigenvalues -- 6.79130 6.79799 6.93053 6.97001 7.03493 Alpha virt. eigenvalues -- 7.12347 7.24384 7.24848 9.89498 23.55045 Alpha virt. eigenvalues -- 23.96613 23.97577 24.03121 24.05449 24.09583 Alpha virt. eigenvalues -- 25.88686 26.34042 27.46634 35.55534 49.92655 Alpha virt. eigenvalues -- 50.00467 215.89573 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.57614 -19.17481 -19.17325 -14.56837 -10.27696 1 1 C 1S 0.00000 -0.00000 -0.00001 -0.00002 -0.00003 2 2S -0.00000 0.00001 0.00003 0.00010 0.00007 3 2PX -0.00001 0.00003 0.00004 0.00013 -0.00000 4 2PY 0.00001 -0.00003 0.00005 -0.00002 0.00029 5 2PZ 0.00000 -0.00002 -0.00005 0.00001 -0.00001 6 3S 0.00005 -0.00003 -0.00021 -0.00148 -0.00134 7 3PX 0.00005 -0.00016 -0.00026 -0.00101 -0.00023 8 3PY -0.00001 0.00033 -0.00049 -0.00036 -0.00215 9 3PZ -0.00001 0.00005 0.00025 -0.00002 0.00008 10 4S 0.00002 0.00316 -0.00220 0.01008 0.00963 11 4PX 0.00019 0.00090 -0.00119 -0.00407 0.00145 12 4PY -0.00006 0.00185 -0.00116 0.00708 -0.00150 13 4PZ -0.00000 0.00048 0.00000 -0.00003 0.00001 14 5S 0.00182 0.06353 0.00544 0.02352 0.02327 15 5PX -0.00097 0.00437 0.00344 -0.00294 -0.00128 16 5PY 0.00016 0.01123 0.00296 0.00652 0.00265 17 5PZ 0.00002 -0.00113 0.00104 -0.00035 0.00011 18 6D 0 0.00000 0.00003 -0.00002 0.00010 0.00020 19 6D+1 -0.00000 -0.00003 0.00003 0.00001 0.00001 20 6D-1 0.00000 -0.00002 0.00000 0.00000 0.00001 21 6D+2 0.00000 -0.00001 0.00004 0.00003 -0.00007 22 6D-2 -0.00000 0.00001 -0.00003 -0.00002 -0.00017 23 7D 0 -0.00001 -0.00015 0.00021 -0.00075 -0.00147 24 7D+1 0.00000 0.00037 0.00006 -0.00003 -0.00011 25 7D-1 -0.00001 0.00014 0.00021 -0.00006 0.00006 26 7D+2 0.00014 -0.00010 -0.00012 -0.00174 0.00438 27 7D-2 0.00011 0.00000 -0.00028 -0.00116 -0.00029 28 2 C 1S -0.00000 -0.00001 -0.00002 0.00002 0.01077 29 2S 0.00001 0.00007 0.00007 -0.00009 0.00897 30 2PX 0.00001 0.00011 0.00010 0.00024 -0.00007 31 2PY 0.00000 0.00001 -0.00007 -0.00003 0.00083 32 2PZ 0.00000 0.00008 -0.00008 0.00000 -0.00005 33 3S -0.00011 -0.00045 -0.00043 0.00090 0.00081 34 3PX -0.00005 -0.00088 -0.00088 0.00012 -0.00016 35 3PY -0.00001 0.00012 0.00035 -0.00014 -0.00316 36 3PZ 0.00000 -0.00036 0.00033 0.00000 0.00019 37 4S 0.00089 0.00095 0.00089 -0.00136 0.00190 38 4PX -0.00060 0.00208 0.00076 0.01765 -0.00373 39 4PY 0.00047 0.00175 -0.00229 -0.00442 0.00632 40 4PZ -0.00002 -0.00107 0.00099 -0.00002 -0.00028 41 5S -0.00417 -0.04311 -0.01112 -0.05989 -0.08610 42 5PX 0.00108 0.02943 0.01421 0.01807 0.01849 43 5PY -0.00150 0.01964 -0.00085 -0.01077 -0.01053 44 5PZ -0.00003 0.00238 -0.00305 0.00025 -0.00063 45 6D 0 0.00001 0.00006 0.00006 -0.00004 0.00002 46 6D+1 0.00000 -0.00001 -0.00003 0.00000 0.00001 47 6D-1 0.00000 -0.00009 -0.00009 -0.00000 0.00001 48 6D+2 -0.00001 -0.00008 -0.00010 0.00027 -0.00015 49 6D-2 0.00001 0.00009 0.00002 -0.00016 0.00001 50 7D 0 -0.00007 -0.00012 -0.00005 -0.00018 0.00120 51 7D+1 -0.00002 -0.00045 0.00066 -0.00003 -0.00006 52 7D-1 0.00001 0.00075 0.00044 -0.00015 0.00022 53 7D+2 0.00029 -0.00088 0.00006 -0.00274 0.00755 54 7D-2 -0.00031 -0.00124 0.00138 0.00183 0.00233 55 3 C 1S 0.00001 -0.00000 -0.00000 -0.00001 0.56290 56 2S -0.00002 0.00002 0.00000 0.00008 0.46299 57 2PX 0.00001 0.00000 0.00005 0.00012 0.00097 58 2PY 0.00001 -0.00006 0.00000 0.00001 0.00085 59 2PZ -0.00000 0.00006 0.00001 0.00000 -0.00012 60 3S 0.00016 -0.00011 0.00008 -0.00106 0.02432 61 3PX -0.00000 -0.00005 -0.00024 -0.00068 -0.00254 62 3PY 0.00004 0.00056 -0.00012 0.00010 -0.00336 63 3PZ 0.00000 -0.00029 -0.00001 -0.00002 0.00024 64 4S -0.00117 -0.00226 0.00160 0.01073 -0.01798 65 4PX 0.00063 -0.00163 0.00013 -0.00698 -0.00175 66 4PY 0.00105 0.00098 -0.00227 -0.00591 0.00620 67 4PZ -0.00008 0.00020 -0.00049 0.00035 -0.00011 68 5S 0.00512 0.02755 0.01853 0.05578 0.10245 69 5PX -0.00104 -0.02737 -0.01451 -0.00956 -0.02239 70 5PY -0.00159 -0.00481 -0.00394 -0.01723 -0.02830 71 5PZ 0.00013 -0.00104 0.00173 0.00091 0.00195 72 6D 0 -0.00002 -0.00002 0.00002 0.00009 -0.00107 73 6D+1 -0.00000 -0.00001 0.00003 -0.00001 -0.00004 74 6D-1 -0.00000 0.00000 -0.00002 0.00001 -0.00008 75 6D+2 -0.00001 0.00005 -0.00001 0.00006 -0.00009 76 6D-2 0.00005 0.00000 0.00001 -0.00012 -0.00005 77 7D 0 0.00009 0.00026 -0.00008 -0.00047 0.00150 78 7D+1 0.00003 -0.00007 -0.00027 -0.00004 0.00033 79 7D-1 0.00003 0.00031 0.00025 -0.00013 0.00026 80 7D+2 0.00015 0.00025 -0.00012 -0.00088 0.00124 81 7D-2 -0.00052 -0.00004 0.00021 0.00256 -0.00546 82 4 C 1S -0.00000 0.00000 -0.00000 -0.00000 0.00263 83 2S 0.00001 -0.00000 0.00001 0.00001 0.00226 84 2PX 0.00001 -0.00000 0.00002 0.00005 0.00077 85 2PY 0.00001 0.00001 -0.00000 -0.00010 -0.00004 86 2PZ -0.00000 -0.00000 0.00001 -0.00000 -0.00001 87 3S -0.00013 -0.00003 -0.00009 0.00018 0.00008 88 3PX -0.00008 0.00000 -0.00009 -0.00008 -0.00323 89 3PY -0.00003 -0.00004 0.00005 0.00054 0.00013 90 3PZ 0.00000 0.00001 -0.00007 -0.00001 0.00003 91 4S 0.00067 -0.00010 0.00035 -0.00618 0.00125 92 4PX 0.00020 -0.00094 0.00035 -0.00173 -0.00410 93 4PY -0.00057 -0.00081 0.00033 0.00186 -0.00568 94 4PZ 0.00004 -0.00000 0.00010 -0.00006 0.00032 95 5S -0.00291 -0.04651 -0.01411 -0.02422 -0.07326 96 5PX -0.00047 -0.00815 -0.00574 -0.00150 -0.00015 97 5PY 0.00029 0.00438 0.00011 0.00504 0.01215 98 5PZ -0.00002 0.00045 -0.00030 -0.00021 -0.00075 99 6D 0 0.00001 0.00001 0.00002 0.00004 0.00009 100 6D+1 -0.00000 0.00001 -0.00001 0.00000 -0.00000 101 6D-1 0.00000 0.00000 0.00002 -0.00000 0.00001 102 6D+2 0.00000 0.00000 -0.00001 -0.00001 -0.00007 103 6D-2 0.00001 -0.00001 -0.00001 0.00001 0.00012 104 7D 0 -0.00008 -0.00007 -0.00008 -0.00005 0.00038 105 7D+1 0.00002 -0.00010 -0.00009 -0.00001 0.00011 106 7D-1 -0.00002 -0.00009 -0.00008 0.00002 -0.00032 107 7D+2 -0.00024 -0.00013 0.00004 0.00047 -0.00662 108 7D-2 -0.00026 0.00008 0.00020 0.00090 -0.00023 109 5 C 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 110 2S 0.00000 0.00001 0.00001 0.00002 0.00004 111 2PX 0.00001 0.00002 0.00001 -0.00003 0.00027 112 2PY -0.00000 -0.00000 -0.00001 0.00000 0.00009 113 2PZ 0.00000 0.00000 -0.00000 0.00000 -0.00001 114 3S 0.00003 -0.00008 -0.00007 -0.00030 -0.00086 115 3PX -0.00005 -0.00012 -0.00010 0.00010 -0.00202 116 3PY 0.00002 0.00001 0.00004 -0.00007 -0.00069 117 3PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00005 118 4S -0.00016 -0.00108 -0.00141 0.00095 0.00101 119 4PX -0.00010 -0.00035 -0.00043 0.00101 -0.00243 120 4PY -0.00003 -0.00045 0.00078 0.00015 -0.00313 121 4PZ -0.00000 0.00006 -0.00006 -0.00002 0.00016 122 5S 0.00081 0.01975 0.00015 0.01388 0.01484 123 5PX 0.00025 0.00297 -0.00069 0.00194 0.00260 124 5PY 0.00004 -0.00346 -0.00380 -0.00084 0.00935 125 5PZ -0.00001 -0.00024 0.00052 -0.00010 -0.00036 126 6D 0 0.00000 0.00000 0.00000 -0.00001 0.00017 127 6D+1 0.00000 0.00001 -0.00000 -0.00000 0.00001 128 6D-1 0.00000 0.00001 0.00001 -0.00000 0.00002 129 6D+2 -0.00000 0.00001 0.00000 0.00003 0.00006 130 6D-2 -0.00000 0.00000 -0.00001 -0.00003 -0.00009 131 7D 0 0.00000 0.00004 0.00004 0.00004 -0.00098 132 7D+1 -0.00000 -0.00003 -0.00000 0.00001 0.00007 133 7D-1 -0.00001 -0.00010 -0.00007 0.00004 -0.00019 134 7D+2 -0.00014 -0.00005 0.00010 0.00028 -0.00275 135 7D-2 0.00004 -0.00002 0.00009 0.00007 -0.00116 136 6 C 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00017 137 2S -0.00000 0.00001 0.00000 0.00003 0.00005 138 2PX -0.00000 0.00003 0.00001 0.00011 0.00010 139 2PY -0.00001 -0.00000 -0.00000 0.00006 0.00003 140 2PZ -0.00000 -0.00002 0.00001 -0.00000 -0.00000 141 3S -0.00001 -0.00011 -0.00005 -0.00001 -0.00214 142 3PX 0.00002 -0.00019 -0.00003 -0.00057 -0.00120 143 3PY 0.00003 -0.00001 0.00002 -0.00030 -0.00054 144 3PZ 0.00000 0.00008 -0.00004 0.00001 0.00005 145 4S -0.00004 -0.00008 0.00133 -0.00556 -0.00836 146 4PX 0.00002 -0.00007 0.00016 -0.00214 -0.00083 147 4PY -0.00007 -0.00033 0.00136 -0.00027 -0.00159 148 4PZ 0.00001 -0.00010 -0.00006 0.00007 0.00012 149 5S -0.00221 -0.02150 0.00162 -0.01324 0.00713 150 5PX -0.00051 -0.00049 0.00329 -0.00054 -0.00283 151 5PY 0.00014 -0.00462 -0.00222 -0.00209 0.00375 152 5PZ 0.00002 0.00031 -0.00048 0.00028 -0.00003 153 6D 0 -0.00000 0.00001 0.00000 0.00003 0.00001 154 6D+1 -0.00000 0.00001 -0.00000 0.00000 -0.00001 155 6D-1 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-0.00000 0.00000 294 7D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 295 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 296 7D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 297 14 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 298 2S 0.00000 -0.00000 0.00000 -0.00000 0.00002 299 3S 0.00002 -0.00002 -0.00001 0.00033 0.00023 300 4PX 0.00000 -0.00000 0.00000 0.00000 0.00000 301 4PY 0.00000 -0.00000 0.00000 -0.00000 0.00000 302 4PZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 281 282 283 284 285 281 4PY 0.20784 282 4PZ -0.00000 0.17225 283 5S 0.00000 0.00000 0.12683 284 5PX 0.00000 -0.00000 0.00000 0.00888 285 5PY 0.00993 -0.00000 0.00000 0.00000 0.00721 286 5PZ -0.00000 0.00834 0.00000 0.00000 0.00000 287 6D 0 0.00000 0.00000 -0.00000 0.00000 0.00000 288 6D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 289 6D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 290 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 291 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 292 7D 0 0.00000 0.00000 -0.00000 0.00000 0.00000 293 7D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 294 7D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 295 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 296 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 297 14 H 1S 0.00000 -0.00000 0.00001 0.00001 -0.00000 298 2S -0.00001 0.00000 0.00010 0.00004 -0.00001 299 3S -0.00016 -0.00002 -0.00066 0.00010 -0.00060 300 4PX -0.00000 0.00000 0.00000 0.00000 -0.00000 301 4PY -0.00000 0.00000 0.00001 0.00001 0.00000 302 4PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 286 287 288 289 290 286 5PZ 0.00521 287 6D 0 0.00000 0.00009 288 6D+1 0.00000 0.00000 0.00018 289 6D-1 0.00000 0.00000 -0.00000 0.00015 290 6D+2 0.00000 0.00000 0.00000 0.00000 0.00008 291 6D-2 0.00000 -0.00000 0.00000 0.00000 -0.00000 292 7D 0 0.00000 0.00015 0.00000 0.00000 0.00000 293 7D+1 0.00000 0.00000 0.00018 -0.00000 0.00000 294 7D-1 0.00000 0.00000 -0.00000 0.00014 0.00000 295 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00012 296 7D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 297 14 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 298 2S 0.00002 -0.00000 0.00000 0.00000 0.00000 299 3S -0.00001 0.00000 -0.00000 -0.00000 -0.00000 300 4PX 0.00000 0.00000 -0.00000 0.00000 -0.00000 301 4PY 0.00000 -0.00000 0.00000 0.00000 0.00000 302 4PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 291 292 293 294 295 291 6D-2 0.00017 292 7D 0 -0.00000 0.00131 293 7D+1 0.00000 0.00000 0.00098 294 7D-1 0.00000 0.00000 -0.00000 0.00068 295 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00099 296 7D-2 0.00018 -0.00000 0.00000 0.00000 0.00000 297 14 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 298 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 299 3S -0.00000 0.00000 -0.00000 0.00000 -0.00000 300 4PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 301 4PY -0.00000 -0.00000 0.00000 0.00000 0.00000 302 4PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 296 297 298 299 300 296 7D-2 0.00109 297 14 H 1S -0.00000 0.08249 298 2S -0.00000 0.08432 0.17408 299 3S 0.00000 0.00969 0.02971 0.01832 300 4PX 0.00000 0.00000 0.00000 0.00000 0.00048 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 0.00170 302 4PZ 0.00000 0.00046 Gross orbital populations: 1 1 1 C 1S 1.10327 2 2S 0.88510 3 2PX 0.24550 4 2PY 0.23873 5 2PZ 0.16998 6 3S 0.78104 7 3PX 0.53277 8 3PY 0.51649 9 3PZ 0.41635 10 4S 0.40067 11 4PX 0.16672 12 4PY 0.22554 13 4PZ 0.32727 14 5S -0.07469 15 5PX 0.11546 16 5PY -0.01862 17 5PZ 0.01933 18 6D 0 0.00174 19 6D+1 0.00191 20 6D-1 0.00097 21 6D+2 0.00461 22 6D-2 0.00607 23 7D 0 0.00370 24 7D+1 0.02740 25 7D-1 0.00839 26 7D+2 0.01594 27 7D-2 0.02046 28 2 C 1S 1.10331 29 2S 0.88503 30 2PX 0.19730 31 2PY 0.24687 32 2PZ 0.20101 33 3S 0.78055 34 3PX 0.46230 35 3PY 0.54806 36 3PZ 0.48408 37 4S 0.32590 38 4PX -0.03290 39 4PY 0.10118 40 4PZ 0.32171 41 5S 0.47476 42 5PX 0.08501 43 5PY 0.46650 44 5PZ 0.03779 45 6D 0 0.00203 46 6D+1 0.00130 47 6D-1 0.00207 48 6D+2 0.00720 49 6D-2 0.00599 50 7D 0 0.00639 51 7D+1 0.01929 52 7D-1 0.03345 53 7D+2 0.07064 54 7D-2 0.03512 55 3 C 1S 1.10347 56 2S 0.88495 57 2PX 0.22839 58 2PY 0.20900 59 2PZ 0.18776 60 3S 0.77810 61 3PX 0.51770 62 3PY 0.49016 63 3PZ 0.45793 64 4S 0.44131 65 4PX 0.08412 66 4PY 0.02230 67 4PZ 0.31243 68 5S -0.97161 69 5PX -0.66733 70 5PY -0.27974 71 5PZ -0.02834 72 6D 0 0.00164 73 6D+1 0.00193 74 6D-1 0.00210 75 6D+2 0.00674 76 6D-2 0.00502 77 7D 0 0.00781 78 7D+1 0.03285 79 7D-1 0.03643 80 7D+2 0.04829 81 7D-2 0.07775 82 4 C 1S 1.10324 83 2S 0.88520 84 2PX 0.23715 85 2PY 0.24202 86 2PZ 0.17608 87 3S 0.77895 88 3PX 0.52351 89 3PY 0.52126 90 3PZ 0.42960 91 4S 0.37560 92 4PX 0.15749 93 4PY 0.21495 94 4PZ 0.34140 95 5S 0.70957 96 5PX 0.09817 97 5PY 0.08604 98 5PZ 0.03000 99 6D 0 0.00174 100 6D+1 0.00173 101 6D-1 0.00090 102 6D+2 0.00588 103 6D-2 0.00492 104 7D 0 0.00316 105 7D+1 0.02468 106 7D-1 0.00740 107 7D+2 0.03632 108 7D-2 0.02420 109 5 C 1S 1.10328 110 2S 0.88519 111 2PX 0.23923 112 2PY 0.24510 113 2PZ 0.16721 114 3S 0.78238 115 3PX 0.51539 116 3PY 0.53313 117 3PZ 0.41200 118 4S 0.38033 119 4PX 0.21287 120 4PY 0.15510 121 4PZ 0.33008 122 5S -0.02907 123 5PX -0.01901 124 5PY 0.03831 125 5PZ 0.01429 126 6D 0 0.00169 127 6D+1 0.00082 128 6D-1 0.00191 129 6D+2 0.00537 130 6D-2 0.00571 131 7D 0 0.00388 132 7D+1 0.00594 133 7D-1 0.02541 134 7D+2 0.01969 135 7D-2 0.01479 136 6 C 1S 1.10324 137 2S 0.88521 138 2PX 0.24079 139 2PY 0.24129 140 2PZ 0.17293 141 3S 0.77851 142 3PX 0.52195 143 3PY 0.52207 144 3PZ 0.42390 145 4S 0.36953 146 4PX 0.17589 147 4PY 0.18069 148 4PZ 0.34092 149 5S 0.06274 150 5PX 0.02983 151 5PY 0.01470 152 5PZ 0.02249 153 6D 0 0.00170 154 6D+1 0.00136 155 6D-1 0.00118 156 6D+2 0.00584 157 6D-2 0.00532 158 7D 0 0.00348 159 7D+1 0.01597 160 7D-1 0.01377 161 7D+2 0.01252 162 7D-2 0.02279 163 7 H 1S 0.27982 164 2S 0.52217 165 3S 0.06963 166 4PX 0.00972 167 4PY 0.01187 168 4PZ 0.00623 169 8 H 1S 0.27992 170 2S 0.52144 171 3S 0.06874 172 4PX 0.01764 173 4PY 0.00403 174 4PZ 0.00592 175 9 H 1S 0.27861 176 2S 0.51046 177 3S 0.05527 178 4PX 0.00478 179 4PY 0.01695 180 4PZ 0.00622 181 10 Cl 1S 0.77727 182 2S 1.18770 183 3S 0.89285 184 4S 1.08987 185 5S 1.01249 186 6S 1.06505 187 7S -0.17547 188 7PX 0.00073 189 7PY 0.01686 190 7PZ -0.02165 191 8PX 1.54613 192 8PY 1.54942 193 8PZ 1.54323 194 9PX 0.42348 195 9PY 0.41749 196 9PZ 0.42900 197 10PX 0.36990 198 10PY 0.33458 199 10PZ 0.39606 200 11PX 0.93685 201 11PY 0.84314 202 11PZ 1.05201 203 12PX 0.41532 204 12PY 0.34577 205 12PZ 0.50318 206 13D 0 0.00129 207 13D+1 0.00077 208 13D-1 0.00107 209 13D+2 0.00116 210 13D-2 0.00393 211 14D 0 0.00675 212 14D+1 0.00727 213 14D-1 0.00998 214 14D+2 0.00854 215 14D-2 0.01882 216 11 N 1S 1.09497 217 2S 0.89590 218 2PX 0.26377 219 2PY 0.25076 220 2PZ 0.24399 221 3S 0.90791 222 3PX 0.59796 223 3PY 0.55964 224 3PZ 0.54758 225 4S 0.41421 226 4PX 0.17321 227 4PY 0.14818 228 4PZ 0.20887 229 5S 0.16108 230 5PX 0.06419 231 5PY -0.02647 232 5PZ 0.07490 233 6D 0 0.00425 234 6D+1 0.00411 235 6D-1 0.00495 236 6D+2 0.00594 237 6D-2 0.00535 238 7D 0 0.06256 239 7D+1 0.04314 240 7D-1 0.04000 241 7D+2 0.07943 242 7D-2 0.06336 243 12 O 1S 1.08405 244 2S 0.90888 245 2PX 0.38880 246 2PY 0.27198 247 2PZ 0.29401 248 3S 1.03255 249 3PX 0.77357 250 3PY 0.58374 251 3PZ 0.61489 252 4S 0.94055 253 4PX 0.57901 254 4PY 0.35403 255 4PZ 0.42641 256 5S -0.16635 257 5PX 0.02893 258 5PY -0.00556 259 5PZ 0.01112 260 6D 0 0.00048 261 6D+1 0.00036 262 6D-1 0.00151 263 6D+2 0.00088 264 6D-2 0.00063 265 7D 0 0.00810 266 7D+1 0.00396 267 7D-1 0.00961 268 7D+2 0.00869 269 7D-2 0.00587 270 13 O 1S 1.08405 271 2S 0.90886 272 2PX 0.34599 273 2PY 0.32053 274 2PZ 0.28786 275 3S 1.03425 276 3PX 0.70489 277 3PY 0.66134 278 3PZ 0.60429 279 4S 0.94199 280 4PX 0.47329 281 4PY 0.46154 282 4PZ 0.41089 283 5S -0.16810 284 5PX 0.03163 285 5PY -0.00976 286 5PZ 0.01413 287 6D 0 0.00053 288 6D+1 0.00111 289 6D-1 0.00087 290 6D+2 0.00044 291 6D-2 0.00104 292 7D 0 0.00875 293 7D+1 0.00799 294 7D-1 0.00574 295 7D+2 0.00578 296 7D-2 0.00844 297 14 H 1S 0.27749 298 2S 0.50795 299 3S 0.05529 300 4PX 0.00570 301 4PY 0.01670 302 4PZ 0.00583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 24.101952 -2.003429 -7.267957 -9.453174 1.155430 -1.262839 2 C -2.003429 21.728221 -4.817617 -5.558211 -2.821102 -0.541114 3 C -7.267957 -4.817617 21.782544 -1.514029 -0.389266 -2.255831 4 C -9.453174 -5.558211 -1.514029 20.199200 0.728687 2.196730 5 C 1.155430 -2.821102 -0.389266 0.728687 6.850237 0.161680 6 C -1.262839 -0.541114 -2.255831 2.196730 0.161680 7.455625 7 H -0.065524 0.028239 -0.001710 0.026456 -0.073608 0.427061 8 H 0.028836 -0.006628 0.038803 -0.085305 0.444900 -0.080145 9 H 0.029459 -0.010817 0.038305 0.312376 -0.041800 0.008168 10 Cl 0.751505 1.257560 -1.921527 -0.060830 -0.022407 0.068359 11 N -0.414259 -0.322869 0.484970 0.232828 0.048070 -0.032131 12 O -0.100587 -0.049894 0.074267 -0.007806 -0.004811 0.080231 13 O 0.209667 0.115034 -0.323050 -0.007655 -0.005873 0.004253 14 H 0.433009 -0.125430 0.063302 0.011915 0.020886 -0.059450 7 8 9 10 11 12 1 C -0.065524 0.028836 0.029459 0.751505 -0.414259 -0.100587 2 C 0.028239 -0.006628 -0.010817 1.257560 -0.322869 -0.049894 3 C -0.001710 0.038803 0.038305 -1.921527 0.484970 0.074267 4 C 0.026456 -0.085305 0.312376 -0.060830 0.232828 -0.007806 5 C -0.073608 0.444900 -0.041800 -0.022407 0.048070 -0.004811 6 C 0.427061 -0.080145 0.008168 0.068359 -0.032131 0.080231 7 H 0.568829 -0.004922 -0.000333 0.000595 -0.000856 0.000079 8 H -0.004922 0.568215 -0.005257 -0.000730 0.000273 -0.000007 9 H -0.000333 -0.005257 0.550285 -0.008994 0.000836 0.000041 10 Cl 0.000595 -0.000730 -0.008994 17.078925 -0.169170 0.009387 11 N -0.000856 0.000273 0.000836 -0.169170 6.488335 0.299090 12 O 0.000079 -0.000007 0.000041 0.009387 0.299090 7.897241 13 O 0.000093 -0.000013 -0.000021 0.029504 0.277301 -0.042146 14 H -0.004950 -0.000333 0.000038 -0.001364 0.001313 0.005611 13 14 1 C 0.209667 0.433009 2 C 0.115034 -0.125430 3 C -0.323050 0.063302 4 C -0.007655 0.011915 5 C -0.005873 0.020886 6 C 0.004253 -0.059450 7 H 0.000093 -0.004950 8 H -0.000013 -0.000333 9 H -0.000021 0.000038 10 Cl 0.029504 -0.001364 11 N 0.277301 0.001313 12 O -0.042146 0.005611 13 O 7.891785 -0.000537 14 H -0.000537 0.524949 Mulliken charges: 1 1 C -0.142088 2 C -0.871945 3 C 2.008796 4 C -1.021183 5 C -0.051021 6 C -0.170599 7 H 0.100552 8 H 0.102313 9 H 0.127714 10 Cl -0.010813 11 N 0.106270 12 O -0.160696 13 O -0.148342 14 H 0.131041 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011047 2 C -0.871945 3 C 2.008796 4 C -0.893468 5 C 0.051292 6 C -0.070047 10 Cl -0.010813 11 N 0.106270 12 O -0.160696 13 O -0.148342 Electronic spatial extent (au): = 1520.4859 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0233 Y= 0.1300 Z= 0.0963 Tot= 5.0259 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2108 YY= -61.1865 ZZ= -66.7105 XY= 3.7696 XZ= -0.8044 YZ= -2.1957 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4918 YY= 2.5161 ZZ= -3.0079 XY= 3.7696 XZ= -0.8044 YZ= -2.1957 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.8220 YYY= -0.0423 ZZZ= -0.5108 XYY= -7.2153 XXY= 9.1064 XXZ= -1.9126 XZZ= 9.8490 YZZ= 1.6149 YYZ= 4.5920 XYZ= -2.8834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1003.6759 YYYY= -780.6337 ZZZZ= -105.4771 XXXY= 19.9817 XXXZ= -8.3843 YYYX= 22.7768 YYYZ= -8.4580 ZZZX= 2.0208 ZZZY= 1.6732 XXYY= -297.4220 XXZZ= -208.0680 YYZZ= -160.8777 XXYZ= -6.2836 YYXZ= 6.1614 ZZXY= -3.5641 N-N= 5.782548138235D+02 E-N=-3.269271743430D+03 KE= 8.938067994294D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.576142 137.005232 2 O -19.174814 29.127865 3 O -19.173247 29.128197 4 O -14.568372 22.056628 5 O -10.276957 15.956582 6 O -10.262626 15.953275 7 O -10.221011 15.951601 8 O -10.217467 15.950393 9 O -10.216783 15.953990 10 O -10.212910 15.952783 11 O -9.490450 21.496666 12 O -7.255338 20.533680 13 O -7.245373 20.550836 14 O -7.244589 20.552200 15 O -1.250481 2.569615 16 O -1.077588 2.875090 17 O -0.933825 1.855929 18 O -0.873608 2.351187 19 O -0.830701 1.818223 20 O -0.776761 2.004260 21 O -0.720532 2.027347 22 O -0.654327 1.580251 23 O -0.620725 2.003708 24 O -0.577056 2.165246 25 O -0.555762 1.744746 26 O -0.535530 2.260540 27 O -0.530892 1.746718 28 O -0.500610 1.769298 29 O -0.485266 1.513822 30 O -0.467701 1.612059 31 O -0.432990 1.196775 32 O -0.416890 1.553936 33 O -0.400372 1.569468 34 O -0.365069 1.736527 35 O -0.349082 2.337717 36 O -0.329799 2.453393 37 O -0.329228 2.195234 38 O -0.316675 2.372468 39 O -0.293738 1.779059 40 O -0.281472 1.640858 41 V -0.104551 2.329775 42 V -0.054995 1.346453 43 V -0.038764 1.774260 44 V -0.016203 1.181563 45 V -0.001446 0.871387 46 V 0.012030 0.324174 47 V 0.019262 0.451743 48 V 0.038565 0.359284 49 V 0.043278 0.340199 50 V 0.045531 0.409577 51 V 0.055678 0.478269 52 V 0.068046 0.434221 53 V 0.077672 0.328210 54 V 0.079904 0.406770 55 V 0.085329 0.365797 56 V 0.095508 0.974617 57 V 0.104890 0.750874 58 V 0.110542 0.726062 59 V 0.117671 0.566062 60 V 0.122670 0.506117 61 V 0.125869 0.531897 62 V 0.133685 0.406949 63 V 0.137019 0.481413 64 V 0.147530 1.192240 65 V 0.161741 0.794248 66 V 0.163965 0.539155 67 V 0.169363 0.670717 68 V 0.172392 1.040580 69 V 0.177559 0.756564 70 V 0.184907 0.736072 71 V 0.187970 0.450129 72 V 0.192036 0.495200 73 V 0.199812 0.980446 74 V 0.203571 0.670415 75 V 0.205539 0.762446 76 V 0.211354 0.668303 77 V 0.221097 0.899971 78 V 0.227133 0.701205 79 V 0.233778 0.650285 80 V 0.249420 0.660955 81 V 0.252491 0.736050 82 V 0.262979 0.768195 83 V 0.265300 1.216377 84 V 0.270739 0.856865 85 V 0.282750 1.644147 86 V 0.287531 0.910108 87 V 0.291776 0.912233 88 V 0.300864 1.250527 89 V 0.304832 1.132956 90 V 0.318052 1.052464 91 V 0.329993 1.131283 92 V 0.348942 0.758687 93 V 0.357502 1.995992 94 V 0.387321 2.294888 95 V 0.400876 1.340480 96 V 0.411191 1.144307 97 V 0.414767 1.441207 98 V 0.425338 1.767234 99 V 0.444984 1.379621 100 V 0.447687 1.441708 101 V 0.473070 1.472669 102 V 0.478466 1.752136 103 V 0.482152 1.499893 104 V 0.490517 1.658193 105 V 0.494034 1.569368 106 V 0.501116 1.640871 107 V 0.503774 1.462797 108 V 0.517201 1.494108 109 V 0.531271 1.523352 110 V 0.536890 1.478597 111 V 0.552052 1.702484 112 V 0.564813 1.898271 113 V 0.577009 1.761569 114 V 0.587276 1.777830 115 V 0.609419 1.786637 116 V 0.616197 1.637247 117 V 0.620709 1.562341 118 V 0.631048 1.697041 119 V 0.642186 1.511694 120 V 0.659155 2.111353 121 V 0.668263 1.866983 122 V 0.687044 1.504506 123 V 0.691120 1.536239 124 V 0.721167 1.921063 125 V 0.732475 1.715429 126 V 0.739301 2.069714 127 V 0.751111 2.143708 128 V 0.765745 1.956523 129 V 0.776107 1.645247 130 V 0.778935 1.815726 131 V 0.787174 2.048061 132 V 0.799760 2.130531 133 V 0.802990 1.765101 134 V 0.808475 1.709812 135 V 0.822956 2.006897 136 V 0.883503 2.084250 137 V 0.889923 1.911473 138 V 0.900985 1.922677 139 V 0.909411 1.854438 140 V 0.946534 1.983632 141 V 0.956563 1.751085 142 V 0.965134 2.001627 143 V 0.989353 1.821476 144 V 1.023695 2.007427 145 V 1.039593 2.056469 146 V 1.068839 2.016723 147 V 1.105583 2.171132 148 V 1.108730 2.015653 149 V 1.116226 2.266510 150 V 1.131752 2.278135 151 V 1.137826 2.168305 152 V 1.143714 2.250508 153 V 1.160244 2.633796 154 V 1.183800 2.420795 155 V 1.200424 2.560912 156 V 1.209116 2.637518 157 V 1.228874 2.313562 158 V 1.232108 2.296353 159 V 1.241958 2.562694 160 V 1.256139 2.188019 161 V 1.290411 2.687954 162 V 1.303829 2.600478 163 V 1.317718 2.479373 164 V 1.325061 2.483197 165 V 1.350101 2.507051 166 V 1.366420 2.678406 167 V 1.386655 2.514954 168 V 1.458850 2.466596 169 V 1.487057 2.763275 170 V 1.497043 2.791993 171 V 1.520796 2.623872 172 V 1.536571 2.627206 173 V 1.550346 2.538429 174 V 1.584666 3.244664 175 V 1.598719 2.573415 176 V 1.620014 3.541515 177 V 1.638513 2.770601 178 V 1.653873 2.565216 179 V 1.676544 2.966911 180 V 1.706917 2.867194 181 V 1.729577 4.128209 182 V 1.756094 3.193832 183 V 1.792295 3.039528 184 V 1.810372 2.969510 185 V 1.843878 3.305869 186 V 1.906710 3.210722 187 V 1.922244 3.326831 188 V 1.945021 3.094294 189 V 1.978151 3.764879 190 V 2.074636 3.137354 191 V 2.131527 3.252033 192 V 2.158969 3.525616 193 V 2.213100 4.241649 194 V 2.270848 6.843999 195 V 2.292341 4.337194 196 V 2.317262 4.219070 197 V 2.346933 4.795172 198 V 2.380066 5.616864 199 V 2.386658 5.416544 200 V 2.440912 7.000397 201 V 2.483639 5.456793 202 V 2.493914 5.573264 203 V 2.503204 4.978310 204 V 2.547448 4.539610 205 V 2.573805 4.615280 206 V 2.597119 5.174353 207 V 2.603380 4.081755 208 V 2.609603 5.100828 209 V 2.634046 5.349991 210 V 2.660381 4.475140 211 V 2.687019 4.491963 212 V 2.721768 4.220966 213 V 2.729674 4.123609 214 V 2.760013 4.302055 215 V 2.796677 6.293137 216 V 2.813906 6.272729 217 V 2.819720 6.577401 218 V 2.841383 6.197687 219 V 2.880965 5.675851 220 V 2.904890 5.892517 221 V 2.999223 5.733573 222 V 3.063526 4.962830 223 V 3.076948 4.912038 224 V 3.082031 6.334412 225 V 3.120251 5.046283 226 V 3.139508 5.549574 227 V 3.175960 5.240490 228 V 3.220139 5.619034 229 V 3.238299 5.386252 230 V 3.257998 4.935884 231 V 3.262497 4.991645 232 V 3.288769 5.851153 233 V 3.348697 5.229856 234 V 3.369781 6.574233 235 V 3.391167 6.583946 236 V 3.398683 5.962885 237 V 3.408019 5.479410 238 V 3.430955 5.628708 239 V 3.478813 6.231357 240 V 3.534009 6.481082 241 V 3.540646 5.526628 242 V 3.557632 5.429408 243 V 3.571731 5.607842 244 V 3.575641 5.926064 245 V 3.584087 5.712709 246 V 3.610798 6.604192 247 V 3.656351 5.548744 248 V 3.723323 6.249025 249 V 3.728519 5.608733 250 V 3.741471 6.214079 251 V 3.795149 6.720776 252 V 3.809333 6.334396 253 V 3.837118 6.417612 254 V 3.894899 6.457409 255 V 3.909933 6.150933 256 V 3.916098 6.263403 257 V 3.970063 6.290522 258 V 4.021745 6.857042 259 V 4.078695 6.634430 260 V 4.303596 7.262078 261 V 4.359933 9.490453 262 V 4.431605 7.409243 263 V 4.579166 7.322061 264 V 4.610783 8.020608 265 V 4.732572 7.983635 266 V 4.765554 7.683104 267 V 4.827035 7.736443 268 V 4.880239 7.638024 269 V 4.975292 10.178563 270 V 5.009014 9.106119 271 V 5.038340 11.651647 272 V 5.064476 10.746956 273 V 5.089650 9.966790 274 V 5.256533 8.376574 275 V 5.348601 9.733663 276 V 5.384412 10.331191 277 V 5.938287 11.843305 278 V 6.311213 12.164520 279 V 6.732653 10.181363 280 V 6.769423 10.204955 281 V 6.791300 10.267227 282 V 6.797992 10.258756 283 V 6.930527 10.387016 284 V 6.970008 10.430291 285 V 7.034934 10.513536 286 V 7.123475 10.560240 287 V 7.243838 10.747573 288 V 7.248475 10.861417 289 V 9.894982 37.265784 290 V 23.550454 60.240631 291 V 23.966133 60.355482 292 V 23.975767 60.362997 293 V 24.031214 60.382922 294 V 24.054485 60.428067 295 V 24.095827 60.367699 296 V 25.886864 44.191335 297 V 26.340420 45.240795 298 V 27.466344 47.857890 299 V 35.555345 89.029351 300 V 49.926546 123.700095 301 V 50.004675 123.671214 302 V 215.895731 553.293876 Total kinetic energy from orbitals= 8.938067994294D+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 ortho-chloronitrobenzene 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) 1.99904 -10.07165 2 C 1 S Val( 2S) 0.94805 -0.20576 3 C 1 S Ryd( 4S) 0.00180 0.90632 4 C 1 S Ryd( 3S) 0.00009 0.89918 5 C 1 S Ryd( 5S) 0.00001 21.67993 6 C 1 px Val( 2p) 1.08035 -0.09390 7 C 1 px Ryd( 4p) 0.00429 1.03137 8 C 1 px Ryd( 3p) 0.00049 0.49842 9 C 1 px Ryd( 5p) 0.00023 3.37816 10 C 1 py Val( 2p) 1.16494 -0.10342 11 C 1 py Ryd( 4p) 0.00624 1.04566 12 C 1 py Ryd( 3p) 0.00031 0.32435 13 C 1 py Ryd( 5p) 0.00010 3.46320 14 C 1 pz Val( 2p) 0.95918 -0.14734 15 C 1 pz Ryd( 4p) 0.00076 0.52406 16 C 1 pz Ryd( 3p) 0.00037 0.30761 17 C 1 pz Ryd( 5p) 0.00003 2.74149 18 C 1 dxy Ryd( 3d) 0.00083 1.96984 19 C 1 dxy Ryd( 4d) 0.00063 3.64757 20 C 1 dxz Ryd( 3d) 0.00026 1.23651 21 C 1 dxz Ryd( 4d) 0.00017 3.19501 22 C 1 dyz Ryd( 3d) 0.00055 1.15753 23 C 1 dyz Ryd( 4d) 0.00005 3.13033 24 C 1 dx2y2 Ryd( 3d) 0.00073 2.11966 25 C 1 dx2y2 Ryd( 4d) 0.00056 3.67774 26 C 1 dz2 Ryd( 3d) 0.00174 1.68471 27 C 1 dz2 Ryd( 4d) 0.00005 3.42518 28 C 2 S Cor( 1S) 1.99857 -10.12372 29 C 2 S Val( 2S) 0.86663 -0.19702 30 C 2 S Ryd( 3S) 0.00091 0.95971 31 C 2 S Ryd( 4S) 0.00037 1.38388 32 C 2 S Ryd( 5S) 0.00002 20.81488 33 C 2 px Val( 2p) 0.87597 -0.10701 34 C 2 px Ryd( 4p) 0.00767 0.91085 35 C 2 px Ryd( 3p) 0.00024 0.50672 36 C 2 px Ryd( 5p) 0.00011 3.45454 37 C 2 py Val( 2p) 1.10263 -0.13074 38 C 2 py Ryd( 4p) 0.00633 1.15655 39 C 2 py Ryd( 3p) 0.00043 0.55156 40 C 2 py Ryd( 5p) 0.00020 3.41612 41 C 2 pz Val( 2p) 1.07613 -0.16877 42 C 2 pz Ryd( 4p) 0.00306 0.53961 43 C 2 pz Ryd( 3p) 0.00042 0.36500 44 C 2 pz Ryd( 5p) 0.00005 2.79540 45 C 2 dxy Ryd( 3d) 0.00093 2.07319 46 C 2 dxy Ryd( 4d) 0.00039 3.77993 47 C 2 dxz Ryd( 3d) 0.00066 1.29113 48 C 2 dxz Ryd( 4d) 0.00015 3.22733 49 C 2 dyz Ryd( 3d) 0.00036 1.27384 50 C 2 dyz Ryd( 4d) 0.00023 3.20650 51 C 2 dx2y2 Ryd( 3d) 0.00122 1.95617 52 C 2 dx2y2 Ryd( 4d) 0.00083 3.63679 53 C 2 dz2 Ryd( 3d) 0.00173 1.66016 54 C 2 dz2 Ryd( 4d) 0.00031 3.35427 55 C 3 S Cor( 1S) 1.99844 -10.14585 56 C 3 S Val( 2S) 0.92391 -0.24943 57 C 3 S Ryd( 4S) 0.00087 1.11299 58 C 3 S Ryd( 3S) 0.00025 0.60784 59 C 3 S Ryd( 5S) 0.00002 22.25408 60 C 3 px Val( 2p) 1.04035 -0.15533 61 C 3 px Ryd( 4p) 0.00663 0.87549 62 C 3 px Ryd( 3p) 0.00025 0.47250 63 C 3 px Ryd( 5p) 0.00020 3.57129 64 C 3 py Val( 2p) 1.00349 -0.16241 65 C 3 py Ryd( 4p) 0.00718 0.91036 66 C 3 py Ryd( 3p) 0.00035 0.53758 67 C 3 py Ryd( 5p) 0.00019 3.57428 68 C 3 pz Val( 2p) 1.04466 -0.17898 69 C 3 pz Ryd( 4p) 0.00135 0.54233 70 C 3 pz Ryd( 3p) 0.00041 0.31486 71 C 3 pz Ryd( 5p) 0.00003 2.78510 72 C 3 dxy Ryd( 3d) 0.00280 1.75919 73 C 3 dxy Ryd( 4d) 0.00059 3.71636 74 C 3 dxz Ryd( 3d) 0.00126 1.02036 75 C 3 dxz Ryd( 4d) 0.00021 3.30277 76 C 3 dyz Ryd( 3d) 0.00163 1.03086 77 C 3 dyz Ryd( 4d) 0.00017 3.31959 78 C 3 dx2y2 Ryd( 3d) 0.00192 1.80755 79 C 3 dx2y2 Ryd( 4d) 0.00052 3.71890 80 C 3 dz2 Ryd( 3d) 0.00356 1.54166 81 C 3 dz2 Ryd( 4d) 0.00012 3.49314 82 C 4 S Cor( 1S) 1.99899 -10.06619 83 C 4 S Val( 2S) 0.94729 -0.20087 84 C 4 S Ryd( 4S) 0.00169 1.16146 85 C 4 S Ryd( 3S) 0.00029 0.70902 86 C 4 S Ryd( 5S) 0.00001 21.59231 87 C 4 px Val( 2p) 1.06937 -0.10300 88 C 4 px Ryd( 4p) 0.00483 0.78366 89 C 4 px Ryd( 3p) 0.00037 0.42906 90 C 4 px Ryd( 5p) 0.00019 3.40142 91 C 4 py Val( 2p) 1.18024 -0.10366 92 C 4 py Ryd( 4p) 0.00699 1.09569 93 C 4 py Ryd( 3p) 0.00035 0.39349 94 C 4 py Ryd( 5p) 0.00008 3.45678 95 C 4 pz Val( 2p) 0.99381 -0.14754 96 C 4 pz Ryd( 4p) 0.00097 0.47388 97 C 4 pz Ryd( 3p) 0.00042 0.28172 98 C 4 pz Ryd( 5p) 0.00003 2.76420 99 C 4 dxy Ryd( 3d) 0.00126 2.13104 100 C 4 dxy Ryd( 4d) 0.00021 3.47033 101 C 4 dxz Ryd( 3d) 0.00026 1.47806 102 C 4 dxz Ryd( 4d) 0.00012 2.94024 103 C 4 dyz Ryd( 3d) 0.00050 1.38412 104 C 4 dyz Ryd( 4d) 0.00007 2.84293 105 C 4 dx2y2 Ryd( 3d) 0.00084 2.11560 106 C 4 dx2y2 Ryd( 4d) 0.00072 3.45702 107 C 4 dz2 Ryd( 3d) 0.00140 1.82843 108 C 4 dz2 Ryd( 4d) 0.00007 3.19930 109 C 5 S Cor( 1S) 1.99915 -10.07020 110 C 5 S Val( 2S) 0.95237 -0.20517 111 C 5 S Ryd( 3S) 0.00139 0.97305 112 C 5 S Ryd( 4S) 0.00008 1.12823 113 C 5 S Ryd( 5S) 0.00001 21.32135 114 C 5 px Val( 2p) 1.16917 -0.09254 115 C 5 px Ryd( 4p) 0.00662 1.07551 116 C 5 px Ryd( 3p) 0.00028 0.34576 117 C 5 px Ryd( 5p) 0.00006 3.41886 118 C 5 py Val( 2p) 1.06204 -0.08478 119 C 5 py Ryd( 4p) 0.00451 0.78498 120 C 5 py Ryd( 3p) 0.00041 0.50531 121 C 5 py Ryd( 5p) 0.00020 3.38630 122 C 5 pz Val( 2p) 0.96362 -0.14509 123 C 5 pz Ryd( 4p) 0.00070 0.50142 124 C 5 pz Ryd( 3p) 0.00029 0.30546 125 C 5 pz Ryd( 5p) 0.00002 2.69352 126 C 5 dxy Ryd( 3d) 0.00079 2.03771 127 C 5 dxy Ryd( 4d) 0.00050 3.52850 128 C 5 dxz Ryd( 3d) 0.00041 1.25820 129 C 5 dxz Ryd( 4d) 0.00004 2.96810 130 C 5 dyz Ryd( 3d) 0.00022 1.36918 131 C 5 dyz Ryd( 4d) 0.00013 3.05983 132 C 5 dx2y2 Ryd( 3d) 0.00081 2.15838 133 C 5 dx2y2 Ryd( 4d) 0.00079 3.57015 134 C 5 dz2 Ryd( 3d) 0.00139 1.75369 135 C 5 dz2 Ryd( 4d) 0.00007 3.27764 136 C 6 S Cor( 1S) 1.99915 -10.06613 137 C 6 S Val( 2S) 0.94981 -0.20176 138 C 6 S Ryd( 3S) 0.00116 1.34027 139 C 6 S Ryd( 4S) 0.00014 1.74986 140 C 6 S Ryd( 5S) 0.00001 20.31876 141 C 6 px Val( 2p) 1.10468 -0.08729 142 C 6 px Ryd( 4p) 0.00533 0.97047 143 C 6 px Ryd( 3p) 0.00038 0.43794 144 C 6 px Ryd( 5p) 0.00013 3.34103 145 C 6 py Val( 2p) 1.12869 -0.09050 146 C 6 py Ryd( 4p) 0.00551 0.95689 147 C 6 py Ryd( 3p) 0.00032 0.43607 148 C 6 py Ryd( 5p) 0.00010 3.35932 149 C 6 pz Val( 2p) 0.99566 -0.14453 150 C 6 pz Ryd( 4p) 0.00099 0.49995 151 C 6 pz Ryd( 3p) 0.00028 0.29392 152 C 6 pz Ryd( 5p) 0.00003 2.72581 153 C 6 dxy Ryd( 3d) 0.00076 2.19095 154 C 6 dxy Ryd( 4d) 0.00084 3.59015 155 C 6 dxz Ryd( 3d) 0.00032 1.32170 156 C 6 dxz Ryd( 4d) 0.00010 3.03599 157 C 6 dyz Ryd( 3d) 0.00029 1.29919 158 C 6 dyz Ryd( 4d) 0.00008 3.01483 159 C 6 dx2y2 Ryd( 3d) 0.00081 2.03933 160 C 6 dx2y2 Ryd( 4d) 0.00041 3.53707 161 C 6 dz2 Ryd( 3d) 0.00142 1.76393 162 C 6 dz2 Ryd( 4d) 0.00006 3.28800 163 H 7 S Val( 1S) 0.78078 0.02111 164 H 7 S Ryd( 2S) 0.00043 1.02663 165 H 7 S Ryd( 3S) 0.00016 1.98785 166 H 7 px Ryd( 2p) 0.00019 2.68089 167 H 7 py Ryd( 2p) 0.00025 2.72026 168 H 7 pz Ryd( 2p) 0.00021 1.89390 169 H 8 S Val( 1S) 0.78234 0.01871 170 H 8 S Ryd( 2S) 0.00049 0.99216 171 H 8 S Ryd( 3S) 0.00016 1.97106 172 H 8 px Ryd( 2p) 0.00040 2.85175 173 H 8 py Ryd( 2p) 0.00007 2.53767 174 H 8 pz Ryd( 2p) 0.00020 1.88696 175 H 9 S Val( 1S) 0.76904 0.02046 176 H 9 S Ryd( 2S) 0.00081 1.06110 177 H 9 S Ryd( 3S) 0.00020 1.91478 178 H 9 px Ryd( 2p) 0.00009 2.57209 179 H 9 py Ryd( 2p) 0.00034 2.85394 180 H 9 pz Ryd( 2p) 0.00022 1.89084 181 Cl 10 S Cor( 1S) 2.00000 -100.27708 182 Cl 10 S Cor( 2S) 1.99968 -10.46879 183 Cl 10 S Val( 3S) 1.83336 -1.01582 184 Cl 10 S Ryd( 5S) 0.00202 1.06045 185 Cl 10 S Ryd( 4S) 0.00009 0.76817 186 Cl 10 S Ryd( 6S) 0.00000 17.51904 187 Cl 10 S Ryd( 7S) 0.00000 207.84460 188 Cl 10 px Cor( 2p) 1.99996 -7.24280 189 Cl 10 px Val( 3p) 1.68516 -0.31785 190 Cl 10 px Ryd( 4p) 0.00261 0.49592 191 Cl 10 px Ryd( 5p) 0.00020 0.62580 192 Cl 10 px Ryd( 6p) 0.00004 2.76535 193 Cl 10 px Ryd( 7p) 0.00000 25.65377 194 Cl 10 py Cor( 2p) 1.99994 -7.24534 195 Cl 10 py Val( 3p) 1.49338 -0.30855 196 Cl 10 py Ryd( 4p) 0.00252 0.46111 197 Cl 10 py Ryd( 5p) 0.00012 0.61493 198 Cl 10 py Ryd( 6p) 0.00004 2.95145 199 Cl 10 py Ryd( 7p) 0.00000 25.70641 200 Cl 10 pz Cor( 2p) 1.99999 -7.24056 201 Cl 10 pz Val( 3p) 1.90524 -0.33747 202 Cl 10 pz Ryd( 4p) 0.00196 0.46156 203 Cl 10 pz Ryd( 5p) 0.00016 0.53774 204 Cl 10 pz Ryd( 6p) 0.00002 2.25903 205 Cl 10 pz Ryd( 7p) 0.00000 25.47287 206 Cl 10 dxy Ryd( 3d) 0.00306 1.55527 207 Cl 10 dxy Ryd( 4d) 0.00007 2.65455 208 Cl 10 dxz Ryd( 3d) 0.00152 0.81679 209 Cl 10 dxz Ryd( 4d) 0.00006 2.27368 210 Cl 10 dyz Ryd( 3d) 0.00188 0.85547 211 Cl 10 dyz Ryd( 4d) 0.00004 2.34393 212 Cl 10 dx2y2 Ryd( 3d) 0.00116 1.20595 213 Cl 10 dx2y2 Ryd( 4d) 0.00002 2.62716 214 Cl 10 dz2 Ryd( 3d) 0.00109 1.00538 215 Cl 10 dz2 Ryd( 4d) 0.00006 2.39300 216 N 11 S Cor( 1S) 1.99942 -14.42241 217 N 11 S Val( 2S) 1.08530 -0.54340 218 N 11 S Ryd( 4S) 0.00463 1.21011 219 N 11 S Ryd( 3S) 0.00059 0.80108 220 N 11 S Ryd( 5S) 0.00001 35.26668 221 N 11 px Val( 2p) 1.18706 -0.31812 222 N 11 px Ryd( 4p) 0.01114 0.93039 223 N 11 px Ryd( 3p) 0.00144 0.62389 224 N 11 px Ryd( 5p) 0.00006 4.25138 225 N 11 py Val( 2p) 1.07637 -0.30794 226 N 11 py Ryd( 4p) 0.01249 0.95180 227 N 11 py Ryd( 3p) 0.00033 0.60525 228 N 11 py Ryd( 5p) 0.00005 4.20406 229 N 11 pz Val( 2p) 1.10133 -0.31569 230 N 11 pz Ryd( 4p) 0.00760 0.77311 231 N 11 pz Ryd( 3p) 0.00032 0.53285 232 N 11 pz Ryd( 5p) 0.00005 4.00539 233 N 11 dxy Ryd( 3d) 0.00285 2.21425 234 N 11 dxy Ryd( 4d) 0.00015 4.79666 235 N 11 dxz Ryd( 3d) 0.00214 2.03085 236 N 11 dxz Ryd( 4d) 0.00006 4.60363 237 N 11 dyz Ryd( 3d) 0.00263 2.17115 238 N 11 dyz Ryd( 4d) 0.00010 4.63914 239 N 11 dx2y2 Ryd( 3d) 0.00327 2.16966 240 N 11 dx2y2 Ryd( 4d) 0.00009 4.75249 241 N 11 dz2 Ryd( 3d) 0.00404 1.93350 242 N 11 dz2 Ryd( 4d) 0.00005 4.53268 243 O 12 S Cor( 1S) 1.99979 -18.95984 244 O 12 S Val( 2S) 1.75055 -0.91986 245 O 12 S Ryd( 3S) 0.00152 1.28233 246 O 12 S Ryd( 4S) 0.00017 1.92511 247 O 12 S Ryd( 5S) 0.00000 49.41580 248 O 12 px Val( 2p) 1.83251 -0.30816 249 O 12 px Ryd( 3p) 0.00285 0.69091 250 O 12 px Ryd( 4p) 0.00016 1.07272 251 O 12 px Ryd( 5p) 0.00001 5.01099 252 O 12 py Val( 2p) 1.33942 -0.28591 253 O 12 py Ryd( 3p) 0.00161 0.61415 254 O 12 py Ryd( 4p) 0.00012 0.95591 255 O 12 py Ryd( 5p) 0.00004 5.11570 256 O 12 pz Val( 2p) 1.43246 -0.29281 257 O 12 pz Ryd( 3p) 0.00178 0.60164 258 O 12 pz Ryd( 4p) 0.00017 0.96499 259 O 12 pz Ryd( 5p) 0.00003 5.00668 260 O 12 dxy Ryd( 3d) 0.00254 1.89659 261 O 12 dxy Ryd( 4d) 0.00003 6.88937 262 O 12 dxz Ryd( 3d) 0.00153 1.76160 263 O 12 dxz Ryd( 4d) 0.00002 6.78611 264 O 12 dyz Ryd( 3d) 0.00350 2.04502 265 O 12 dyz Ryd( 4d) 0.00003 6.95015 266 O 12 dx2y2 Ryd( 3d) 0.00305 1.87349 267 O 12 dx2y2 Ryd( 4d) 0.00003 6.85561 268 O 12 dz2 Ryd( 3d) 0.00239 1.81192 269 O 12 dz2 Ryd( 4d) 0.00002 6.82320 270 O 13 S Cor( 1S) 1.99979 -18.95923 271 O 13 S Val( 2S) 1.74766 -0.91915 272 O 13 S Ryd( 3S) 0.00135 1.34826 273 O 13 S Ryd( 4S) 0.00021 1.93225 274 O 13 S Ryd( 5S) 0.00000 49.43385 275 O 13 px Val( 2p) 1.64549 -0.29829 276 O 13 px Ryd( 3p) 0.00241 0.66436 277 O 13 px Ryd( 4p) 0.00016 0.94160 278 O 13 px Ryd( 5p) 0.00002 5.13085 279 O 13 py Val( 2p) 1.53466 -0.29588 280 O 13 py Ryd( 3p) 0.00221 0.64651 281 O 13 py Ryd( 4p) 0.00012 1.02357 282 O 13 py Ryd( 5p) 0.00002 5.05928 283 O 13 pz Val( 2p) 1.40386 -0.29152 284 O 13 pz Ryd( 3p) 0.00173 0.61452 285 O 13 pz Ryd( 4p) 0.00017 0.92225 286 O 13 pz Ryd( 5p) 0.00003 5.04745 287 O 13 dxy Ryd( 3d) 0.00294 1.87772 288 O 13 dxy Ryd( 4d) 0.00002 6.84615 289 O 13 dxz Ryd( 3d) 0.00286 1.92394 290 O 13 dxz Ryd( 4d) 0.00002 6.87749 291 O 13 dyz Ryd( 3d) 0.00238 1.89848 292 O 13 dyz Ryd( 4d) 0.00003 6.86653 293 O 13 dx2y2 Ryd( 3d) 0.00277 1.86016 294 O 13 dx2y2 Ryd( 4d) 0.00003 6.87811 295 O 13 dz2 Ryd( 3d) 0.00254 1.81291 296 O 13 dz2 Ryd( 4d) 0.00002 6.82820 297 H 14 S Val( 1S) 0.75838 0.02617 298 H 14 S Ryd( 2S) 0.00085 1.21938 299 H 14 S Ryd( 3S) 0.00017 1.70323 300 H 14 px Ryd( 2p) 0.00011 2.63436 301 H 14 py Ryd( 2p) 0.00036 2.85359 302 H 14 pz Ryd( 2p) 0.00019 1.93396 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 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 10 Population inversion found on atom N 11 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.17186 1.99904 4.15252 0.02030 6.17186 C 2 0.05346 1.99857 3.92137 0.02661 5.94654 C 3 -0.04137 1.99844 4.01241 0.03053 6.04137 C 4 -0.21135 1.99899 4.19070 0.02166 6.21135 C 5 -0.16606 1.99915 4.14721 0.01971 6.16606 C 6 -0.19747 1.99915 4.17885 0.01948 6.19747 H 7 0.21797 0.00000 0.78078 0.00124 0.78203 H 8 0.21634 0.00000 0.78234 0.00131 0.78366 H 9 0.22929 0.00000 0.76904 0.00167 0.77071 Cl 10 0.06452 9.99958 6.91714 0.01876 16.93548 N 11 0.49641 1.99942 4.45006 0.05410 6.50359 O 12 -0.37632 1.99979 6.35494 0.02158 8.37632 O 13 -0.35352 1.99979 6.33167 0.02206 8.35352 H 14 0.23994 0.00000 0.75838 0.00168 0.76006 ======================================================================= * Total * -0.00000 27.99191 51.74741 0.26068 80.00000 Natural Population -------------------------------------------------------- Core 27.99191 ( 99.9711% of 28) Valence 51.74741 ( 99.5143% of 52) Natural Minimal Basis 79.73932 ( 99.6742% of 80) Natural Rydberg Basis 0.26068 ( 0.3258% 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( 3.05)4p( 0.02) C 3 [core]2S( 0.92)2p( 3.09)3d( 0.01)4p( 0.02) C 4 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.19)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.23)4p( 0.01) H 7 1S( 0.78) H 8 1S( 0.78) H 9 1S( 0.77) Cl 10 [core]3S( 1.83)3p( 5.08)3d( 0.01)4p( 0.01) N 11 [core]2S( 1.09)2p( 3.36)3d( 0.01)4p( 0.03) O 12 [core]2S( 1.75)2p( 4.60)3p( 0.01)3d( 0.01) O 13 [core]2S( 1.75)2p( 4.58)3p( 0.01)3d( 0.01) H 14 1S( 0.76) 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 75.40812 4.59188 14 16 0 10 9 5 0.50 2(2) 1.90 75.39279 4.60721 14 16 0 10 9 5 0.52 3(3) 1.90 75.40812 4.59188 14 16 0 10 9 5 0.50 4(1) 1.80 75.87379 4.12621 14 15 0 11 4 5 0.50 5(2) 1.80 75.85533 4.14467 14 15 0 11 4 5 0.52 6(3) 1.80 75.87379 4.12621 14 15 0 11 4 5 0.50 7(1) 1.70 75.87379 4.12621 14 15 0 11 4 5 0.50 8(2) 1.70 75.85533 4.14467 14 15 0 11 4 5 0.52 9(3) 1.70 75.87379 4.12621 14 15 0 11 4 5 0.50 10(1) 1.60 77.73556 2.26444 14 18 0 8 1 5 0.50 11(2) 1.60 77.71709 2.28291 14 18 0 8 1 5 0.52 12(3) 1.60 77.73556 2.26444 14 18 0 8 1 5 0.50 13(1) 1.50 77.73556 2.26444 14 18 0 8 1 5 0.50 14(2) 1.50 77.71709 2.28291 14 18 0 8 1 5 0.52 15(3) 1.50 77.73556 2.26444 14 18 0 8 1 5 0.50 16(1) 1.60 77.73556 2.26444 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 3 1 low occupancy (<1.9990e) core orbital found on C 4 -------------------------------------------------------- Core 27.99192 ( 99.971% of 28) Valence Lewis 49.74364 ( 95.661% of 52) ================== ============================ Total Lewis 77.73556 ( 97.169% of 80) ----------------------------------------------------- Valence non-Lewis 2.10047 ( 2.626% of 80) Rydberg non-Lewis 0.16397 ( 0.205% of 80) ================== ============================ Total non-Lewis 2.26444 ( 2.831% of 80) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96553) BD ( 1) C 1 - C 2 ( 48.54%) 0.6967* C 1 s( 34.25%)p 1.92( 65.62%)d 0.00( 0.13%) 0.0002 0.5851 -0.0104 -0.0032 0.0005 0.5501 -0.0272 -0.0074 -0.0003 0.5929 0.0117 -0.0100 0.0026 -0.0319 -0.0009 0.0000 -0.0005 0.0148 0.0130 -0.0010 -0.0002 -0.0014 -0.0001 -0.0069 -0.0014 -0.0298 0.0027 ( 51.46%) 0.7174* C 2 s( 37.83%)p 1.64( 62.07%)d 0.00( 0.11%) -0.0003 0.6150 0.0043 -0.0068 0.0002 -0.4959 -0.0187 0.0065 0.0004 -0.6114 0.0188 0.0058 -0.0008 0.0101 -0.0020 -0.0005 0.0006 0.0162 0.0107 0.0000 -0.0007 -0.0013 0.0003 -0.0062 -0.0017 -0.0247 0.0057 2. (1.97532) BD ( 1) C 1 - C 6 ( 50.61%) 0.7114* C 1 s( 36.62%)p 1.73( 63.27%)d 0.00( 0.11%) -0.0001 0.6048 -0.0187 0.0027 0.0002 -0.7833 0.0198 0.0100 0.0003 0.1300 0.0381 -0.0068 0.0012 0.0183 -0.0011 -0.0002 -0.0000 -0.0134 -0.0032 -0.0015 -0.0002 0.0002 0.0001 0.0107 0.0117 -0.0253 0.0012 ( 49.39%) 0.7028* C 6 s( 35.29%)p 1.83( 64.59%)d 0.00( 0.12%) 0.0001 0.5939 -0.0107 -0.0003 0.0005 0.7817 -0.0103 -0.0125 0.0015 -0.1803 0.0438 -0.0023 0.0019 -0.0156 -0.0011 0.0005 -0.0001 -0.0012 -0.0059 -0.0017 0.0001 -0.0009 0.0006 0.0177 0.0104 -0.0265 0.0033 3. (1.65150) BD ( 2) C 1 - C 6 ( 48.63%) 0.6973* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0021 0.0033 -0.0004 0.0002 0.0291 0.0034 0.0013 0.0006 0.0250 -0.0003 -0.0003 0.0001 0.9989 0.0101 0.0157 0.0033 0.0011 -0.0005 -0.0087 -0.0082 0.0166 0.0018 -0.0015 0.0001 0.0014 -0.0003 ( 51.37%) 0.7167* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0003 0.0007 0.0003 0.0001 0.0263 0.0014 0.0007 -0.0000 0.0286 0.0011 -0.0001 -0.0000 0.9988 0.0168 0.0160 0.0026 0.0016 -0.0006 0.0161 0.0056 0.0093 -0.0005 0.0005 0.0000 -0.0010 -0.0003 4. (1.97405) BD ( 1) C 1 - H 14 ( 61.97%) 0.7872* C 1 s( 28.99%)p 2.45( 70.96%)d 0.00( 0.04%) 0.0003 -0.5380 -0.0233 -0.0002 0.0006 -0.2837 -0.0116 0.0016 0.0031 0.7930 0.0080 0.0042 -0.0026 -0.0104 -0.0024 -0.0008 -0.0003 0.0066 0.0090 -0.0012 0.0004 0.0019 -0.0006 0.0074 0.0089 0.0131 0.0022 ( 38.03%) 0.6167* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0011 -0.0008 0.0092 -0.0194 -0.0008 5. (1.97426) BD ( 1) C 2 - C 3 ( 50.56%) 0.7110* C 2 s( 38.29%)p 1.61( 61.65%)d 0.00( 0.06%) -0.0001 0.6187 -0.0075 0.0019 -0.0005 -0.1747 -0.0212 0.0032 0.0008 0.7651 -0.0086 -0.0073 -0.0024 0.0075 0.0022 0.0007 -0.0008 -0.0062 -0.0040 -0.0005 0.0005 -0.0006 -0.0004 -0.0125 -0.0115 -0.0173 0.0007 ( 49.44%) 0.7032* C 3 s( 37.47%)p 1.67( 62.41%)d 0.00( 0.12%) 0.0001 0.6121 -0.0037 0.0019 0.0012 0.3231 -0.0136 -0.0011 -0.0009 -0.7186 -0.0119 0.0079 -0.0048 0.0542 0.0008 0.0004 0.0006 -0.0059 -0.0107 -0.0015 0.0010 -0.0020 -0.0005 -0.0135 -0.0111 -0.0263 -0.0015 6. (1.67691) BD ( 2) C 2 - C 3 ( 51.28%) 0.7161* C 2 s( 0.02%)p99.99( 99.96%)d 1.46( 0.02%) 0.0000 -0.0126 0.0012 0.0006 0.0002 0.0035 -0.0016 -0.0009 -0.0010 0.0010 -0.0028 -0.0004 -0.0007 0.9997 -0.0019 0.0120 0.0053 -0.0008 -0.0001 -0.0098 -0.0010 0.0089 0.0073 -0.0018 -0.0003 0.0003 -0.0006 ( 48.72%) 0.6980* C 3 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 -0.0074 -0.0004 0.0019 -0.0001 0.0116 -0.0012 0.0001 -0.0002 0.0742 0.0012 0.0001 0.0002 0.9968 -0.0050 0.0171 0.0036 0.0004 0.0001 0.0076 -0.0043 -0.0055 -0.0132 0.0007 0.0005 -0.0021 0.0020 7. (1.98760) BD ( 1) C 2 - N 11 ( 37.52%) 0.6126* C 2 s( 23.70%)p 3.21( 76.18%)d 0.00( 0.11%) -0.0002 0.4868 -0.0035 0.0075 0.0008 0.8497 0.0014 0.0003 -0.0043 -0.1996 0.0053 0.0004 0.0013 0.0034 -0.0010 0.0003 0.0002 -0.0154 -0.0047 0.0002 0.0003 -0.0021 0.0008 0.0215 0.0125 -0.0152 -0.0043 ( 62.48%) 0.7904* N 11 s( 35.39%)p 1.82( 64.55%)d 0.00( 0.06%) 0.0001 0.5935 0.0415 0.0002 0.0007 -0.7743 -0.0265 0.0190 -0.0005 0.2114 0.0072 -0.0048 -0.0004 -0.0107 0.0001 0.0002 0.0002 -0.0100 -0.0008 -0.0017 0.0002 -0.0083 0.0004 0.0181 0.0012 -0.0103 -0.0011 8. (1.97584) BD ( 1) C 3 - C 4 ( 51.12%) 0.7150* C 3 s( 38.64%)p 1.59( 61.27%)d 0.00( 0.09%) -0.0001 0.6215 -0.0092 0.0042 -0.0007 -0.7591 -0.0009 0.0059 -0.0066 0.1892 -0.0261 0.0015 -0.0023 -0.0006 0.0004 -0.0003 0.0001 0.0059 -0.0084 -0.0001 0.0001 -0.0018 0.0008 0.0077 0.0151 -0.0227 -0.0026 ( 48.88%) 0.6991* C 4 s( 34.79%)p 1.87( 65.09%)d 0.00( 0.12%) 0.0001 0.5897 -0.0138 0.0037 0.0000 0.7954 -0.0227 -0.0108 -0.0005 -0.1279 -0.0332 0.0060 -0.0019 -0.0104 0.0019 -0.0001 0.0001 -0.0142 0.0006 -0.0002 -0.0002 -0.0008 0.0007 0.0165 0.0103 -0.0249 0.0028 9. (1.98668) BD ( 1) C 3 -Cl 10 ( 47.46%) 0.6889* C 3 s( 23.48%)p 3.24( 76.06%)d 0.02( 0.46%) -0.0001 0.4843 0.0149 -0.0080 -0.0007 0.5635 -0.0012 -0.0066 -0.0071 0.6633 -0.0076 -0.0084 -0.0079 -0.0525 0.0001 0.0017 0.0010 0.0479 0.0039 -0.0062 0.0001 -0.0076 0.0006 -0.0086 -0.0005 -0.0450 0.0086 ( 52.54%) 0.7248*Cl 10 s( 17.17%)p 4.80( 82.47%)d 0.02( 0.35%) 0.0000 0.0002 0.4128 0.0368 0.0035 -0.0002 -0.0000 -0.0001 -0.5527 0.0304 -0.0046 -0.0021 -0.0003 -0.0001 -0.7145 0.0369 -0.0049 -0.0030 -0.0004 0.0000 0.0794 -0.0032 0.0006 0.0007 0.0000 0.0493 0.0065 -0.0051 -0.0009 -0.0063 -0.0009 -0.0130 -0.0011 -0.0286 -0.0041 10. (1.97286) BD ( 1) C 4 - C 5 ( 50.54%) 0.7109* C 4 s( 36.17%)p 1.76( 63.69%)d 0.00( 0.13%) -0.0002 0.6012 -0.0152 -0.0053 0.0003 -0.5393 0.0399 0.0041 0.0003 -0.5850 -0.0166 0.0116 -0.0010 0.0425 0.0003 -0.0006 0.0001 0.0202 0.0074 -0.0015 -0.0003 -0.0031 0.0004 -0.0109 0.0014 -0.0264 0.0057 ( 49.46%) 0.7033* C 5 s( 35.49%)p 1.81( 64.40%)d 0.00( 0.11%) 0.0001 0.5956 -0.0122 -0.0006 0.0001 0.5116 0.0183 -0.0116 0.0016 0.6156 -0.0408 -0.0072 -0.0008 -0.0327 0.0012 0.0007 -0.0000 0.0160 0.0116 -0.0019 -0.0002 -0.0020 -0.0002 0.0038 -0.0026 -0.0255 0.0031 11. (1.65102) BD ( 2) C 4 - C 5 ( 51.12%) 0.7149* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0012 0.0010 0.0003 0.0003 0.0221 0.0005 0.0006 -0.0002 0.0508 0.0000 0.0009 -0.0000 0.9980 0.0153 0.0162 0.0029 -0.0001 -0.0001 0.0025 -0.0042 -0.0191 -0.0032 0.0015 -0.0001 0.0018 0.0003 ( 48.88%) 0.6992* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0015 0.0001 0.0001 -0.0001 0.0198 0.0002 0.0006 0.0000 0.0382 0.0012 0.0009 0.0002 0.9986 0.0173 0.0176 0.0035 0.0005 0.0004 0.0183 0.0042 0.0029 0.0045 0.0004 -0.0002 -0.0008 -0.0006 12. (1.97655) BD ( 1) C 4 - H 9 ( 61.49%) 0.7842* C 4 s( 28.91%)p 2.46( 71.04%)d 0.00( 0.05%) -0.0004 0.5373 0.0219 0.0025 -0.0002 -0.2696 0.0046 -0.0018 -0.0002 0.7976 0.0160 0.0007 -0.0024 -0.0341 -0.0008 0.0001 0.0000 -0.0127 -0.0034 0.0007 0.0003 -0.0017 -0.0005 -0.0104 -0.0096 -0.0110 -0.0011 ( 38.51%) 0.6206* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0011 0.0063 -0.0189 0.0010 13. (1.97919) BD ( 1) C 5 - C 6 ( 50.02%) 0.7073* C 5 s( 35.80%)p 1.79( 64.08%)d 0.00( 0.12%) 0.0000 0.5982 -0.0138 -0.0004 0.0003 0.2269 0.0334 -0.0081 0.0022 -0.7659 0.0293 0.0099 0.0010 0.0257 -0.0017 -0.0001 -0.0001 -0.0154 -0.0051 -0.0003 0.0006 -0.0016 0.0000 -0.0102 -0.0098 -0.0259 0.0036 ( 49.98%) 0.7070* C 6 s( 35.58%)p 1.81( 64.31%)d 0.00( 0.11%) 0.0001 0.5963 -0.0136 -0.0009 -0.0005 -0.2804 0.0449 -0.0006 0.0019 0.7497 -0.0047 -0.0124 0.0006 -0.0143 -0.0010 0.0005 -0.0002 -0.0051 -0.0078 -0.0006 0.0008 -0.0020 0.0001 -0.0171 -0.0079 -0.0261 0.0034 14. (1.97865) BD ( 1) C 5 - H 8 ( 60.85%) 0.7800* C 5 s( 28.59%)p 2.50( 71.37%)d 0.00( 0.04%) 0.0004 -0.5343 -0.0211 -0.0008 0.0003 0.8269 0.0157 0.0032 -0.0012 -0.1719 -0.0058 -0.0005 0.0001 -0.0106 0.0000 -0.0000 0.0000 0.0047 0.0050 0.0003 0.0002 -0.0000 -0.0003 -0.0147 -0.0098 0.0084 0.0038 ( 39.15%) 0.6257* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0010 -0.0203 0.0043 0.0002 15. (1.97862) BD ( 1) C 6 - H 7 ( 60.94%) 0.7806* C 6 s( 29.00%)p 2.45( 70.96%)d 0.00( 0.04%) 0.0004 -0.5382 -0.0199 -0.0011 0.0000 0.5537 0.0098 0.0022 -0.0013 0.6338 0.0129 0.0014 -0.0012 -0.0325 -0.0007 -0.0000 0.0000 -0.0155 -0.0105 0.0008 0.0006 0.0008 0.0006 0.0016 0.0019 0.0076 0.0038 ( 39.06%) 0.6250* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0003 -0.0011 -0.0132 -0.0155 0.0008 16. (1.99407) BD ( 1) N 11 - O 12 ( 48.87%) 0.6991* N 11 s( 31.95%)p 2.13( 67.95%)d 0.00( 0.10%) 0.0001 0.5647 -0.0242 -0.0010 -0.0006 0.2534 -0.0371 0.0055 -0.0020 -0.6771 0.0348 0.0021 0.0018 -0.3916 0.0282 0.0042 0.0017 -0.0097 -0.0039 -0.0089 -0.0029 0.0190 0.0063 -0.0175 -0.0048 -0.0086 0.0006 ( 51.13%) 0.7150* O 12 s( 24.20%)p 3.12( 75.39%)d 0.02( 0.41%) 0.0000 0.4914 -0.0228 0.0056 -0.0001 -0.2513 0.0033 0.0042 0.0004 0.5936 -0.0266 -0.0074 0.0005 0.5806 -0.0220 -0.0028 0.0004 -0.0221 -0.0017 -0.0197 -0.0009 0.0494 0.0037 -0.0274 -0.0022 0.0034 -0.0001 17. (1.99543) BD ( 1) N 11 - O 13 ( 48.95%) 0.6997* N 11 s( 32.29%)p 2.09( 67.62%)d 0.00( 0.09%) -0.0001 -0.5676 0.0264 0.0013 0.0006 -0.5635 0.0480 -0.0037 0.0024 -0.4882 0.0114 0.0040 0.0003 -0.3418 0.0319 0.0051 0.0020 -0.0195 -0.0058 -0.0167 -0.0058 -0.0132 -0.0042 -0.0015 -0.0008 0.0052 -0.0010 ( 51.05%) 0.7145* O 13 s( 24.51%)p 3.06( 75.08%)d 0.02( 0.42%) -0.0000 -0.4945 0.0228 -0.0065 0.0001 0.4985 -0.0158 -0.0070 0.0002 0.3801 -0.0202 -0.0042 0.0007 0.5971 -0.0223 -0.0027 0.0007 -0.0339 -0.0026 -0.0424 -0.0029 -0.0340 -0.0029 -0.0052 -0.0004 -0.0062 -0.0001 18. (1.98655) BD ( 2) N 11 - O 13 ( 40.66%) 0.6377* N 11 s( 0.16%)p99.99( 99.63%)d 1.26( 0.21%) -0.0000 0.0396 -0.0075 0.0025 -0.0003 -0.1196 -0.0112 -0.0059 -0.0004 -0.5049 -0.0289 -0.0051 -0.0040 0.8518 0.0184 0.0126 0.0039 -0.0144 0.0002 0.0159 0.0019 0.0022 0.0009 0.0144 -0.0008 0.0372 -0.0016 ( 59.34%) 0.7703* O 13 s( 0.47%)p99.99( 99.22%)d 0.66( 0.31%) 0.0000 0.0683 -0.0005 0.0009 -0.0000 -0.2480 0.0025 -0.0018 0.0008 -0.6720 0.0120 -0.0007 0.0015 0.6920 -0.0057 0.0091 -0.0008 0.0328 0.0006 -0.0165 0.0001 0.0025 0.0000 -0.0096 -0.0006 -0.0406 -0.0010 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 -0.0001 0.0000 0.0000 -0.0000 -0.0004 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 20. (1.99857) CR ( 1) C 2 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 21. (1.99844) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 22. (1.99899) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 23. (1.99915) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 24. (1.99915) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0003 -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 10 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. (1.99968) CR ( 2)Cl 10 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0001 -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 0.0000 0.0000 0.0000 27. (1.99996) CR ( 3)Cl 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 28. (1.99994) CR ( 4)Cl 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 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. (1.99999) CR ( 5)Cl 10 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 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 30. (1.99942) CR ( 1) N 11 s(100.00%) 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 0.0000 -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 -0.0002 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 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 0.0001 -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 33. (1.99265) LP ( 1)Cl 10 s( 82.48%)p 0.21( 17.51%)d 0.00( 0.01%) -0.0000 -0.0003 0.9081 -0.0086 -0.0008 0.0000 0.0000 0.0001 0.3086 -0.0095 -0.0019 -0.0011 0.0003 0.0001 0.2817 -0.0108 -0.0028 -0.0011 0.0004 -0.0000 -0.0173 0.0006 0.0002 0.0001 -0.0001 -0.0093 -0.0020 -0.0001 0.0007 0.0015 -0.0001 0.0010 0.0005 0.0049 0.0017 34. (1.96568) LP ( 2)Cl 10 s( 0.44%)p99.99( 99.55%)d 0.03( 0.01%) -0.0000 -0.0001 0.0661 -0.0039 0.0010 -0.0000 0.0000 0.0001 -0.7722 -0.0111 -0.0005 0.0017 -0.0002 0.0000 0.6297 0.0085 -0.0006 -0.0003 0.0001 -0.0000 -0.0492 0.0004 -0.0001 0.0002 0.0000 0.0002 0.0005 0.0015 -0.0011 -0.0009 0.0012 0.0118 -0.0001 -0.0009 0.0010 35. (1.91158) LP ( 3)Cl 10 s( 0.02%)p99.99( 99.95%)d 1.24( 0.03%) -0.0000 -0.0000 0.0141 -0.0028 0.0008 -0.0001 -0.0000 0.0000 -0.0118 0.0005 -0.0004 0.0004 0.0000 0.0000 -0.0936 -0.0023 0.0005 0.0001 0.0000 -0.0001 -0.9952 -0.0152 0.0020 -0.0004 0.0007 0.0009 -0.0002 0.0109 -0.0020 0.0113 -0.0009 -0.0009 0.0000 -0.0016 0.0001 36. (1.98153) LP ( 1) O 12 s( 75.28%)p 0.33( 24.69%)d 0.00( 0.03%) -0.0003 0.8676 0.0076 -0.0012 0.0000 0.1507 -0.0005 0.0013 0.0006 -0.3915 0.0048 0.0011 -0.0011 -0.2662 0.0038 0.0007 -0.0009 0.0075 0.0001 0.0041 -0.0001 -0.0136 -0.0008 0.0065 0.0003 0.0017 0.0002 37. (1.89731) LP ( 2) O 12 s( 0.04%)p99.99( 99.76%)d 4.55( 0.19%) -0.0001 0.0197 -0.0061 -0.0011 -0.0001 -0.9400 -0.0136 0.0005 0.0001 -0.0990 -0.0030 0.0006 0.0009 -0.3225 -0.0082 -0.0027 0.0003 -0.0297 0.0014 -0.0171 0.0005 -0.0155 0.0017 0.0177 -0.0015 -0.0144 0.0009 38. (1.43833) LP ( 3) O 12 s( 0.49%)p99.99( 99.23%)d 0.56( 0.28%) -0.0000 0.0702 -0.0021 0.0004 -0.0001 0.1674 -0.0015 -0.0011 -0.0001 0.6927 -0.0004 0.0010 -0.0016 -0.6960 -0.0056 -0.0064 0.0003 -0.0074 0.0006 0.0168 -0.0009 -0.0066 0.0003 -0.0330 0.0006 -0.0362 0.0005 39. (1.98135) LP ( 1) O 13 s( 75.00%)p 0.33( 24.97%)d 0.00( 0.03%) -0.0003 0.8660 0.0076 -0.0014 0.0000 0.3231 -0.0026 0.0006 0.0009 0.2576 -0.0041 -0.0020 0.0007 0.2808 -0.0031 -0.0004 0.0009 -0.0094 -0.0002 -0.0111 -0.0003 -0.0103 -0.0008 -0.0028 -0.0000 0.0013 0.0002 40. (1.89456) LP ( 2) O 13 s( 0.04%)p99.99( 99.75%)d 4.68( 0.21%) -0.0001 0.0202 -0.0055 -0.0018 -0.0001 -0.7628 -0.0123 -0.0008 -0.0001 0.5778 0.0086 -0.0013 -0.0005 0.2856 0.0076 0.0036 -0.0002 -0.0007 0.0005 0.0094 0.0002 -0.0224 0.0018 0.0359 -0.0022 -0.0132 0.0007 41. (0.00633) RY*( 1) C 1 s( 0.54%)p99.99( 89.72%)d17.95( 9.74%) 0.0000 -0.0205 0.0687 0.0098 0.0141 0.0078 -0.4505 -0.0198 0.0222 -0.0261 0.8305 -0.0325 0.0342 0.0020 0.0011 0.0241 0.0038 -0.0673 0.1742 0.0226 -0.0165 -0.0245 0.0082 -0.1537 0.1922 0.0222 0.0050 42. (0.00268) RY*( 2) C 1 s( 0.04%)p99.99( 95.71%)d99.99( 4.25%) 0.0000 0.0109 0.0158 -0.0024 0.0028 -0.0341 -0.8431 0.0937 0.0986 -0.0101 -0.4253 0.1317 -0.0003 0.0027 0.1328 0.1030 0.0041 0.0667 -0.1045 0.0461 -0.0094 -0.0989 0.0448 -0.0112 -0.0382 -0.0955 0.0491 43. (0.00097) RY*( 3) C 1 s( 42.83%)p 0.66( 28.18%)d 0.68( 28.99%) -0.0000 0.0060 0.6542 -0.0013 0.0160 -0.0118 -0.0869 -0.0143 0.1101 0.0117 0.0500 0.0834 -0.0693 0.0009 -0.4631 -0.1791 -0.0296 0.2965 -0.1369 -0.1480 0.0726 0.2593 -0.0807 0.2599 -0.1181 0.0085 -0.0266 44. (0.00088) RY*( 4) C 1 s( 15.91%)p 3.11( 49.53%)d 2.17( 34.57%) -0.0000 -0.0011 0.3964 -0.0428 0.0123 -0.0009 0.1587 0.1314 -0.1081 0.0126 0.1545 0.0390 -0.0911 -0.0062 0.6177 0.1533 0.0470 0.3682 -0.2196 0.0860 -0.1339 -0.3347 0.0629 0.1383 -0.0371 -0.0027 -0.0077 45. (0.00055) RY*( 5) C 1 s( 3.85%)p14.61( 56.23%)d10.37( 39.92%) 0.0000 -0.0007 0.1948 0.0211 -0.0088 -0.0105 -0.0188 -0.6143 0.3289 0.0015 -0.0569 -0.1457 0.0928 -0.0008 0.1763 0.1091 -0.0141 -0.2219 0.4013 -0.0753 -0.0719 -0.1647 0.0201 0.3053 -0.2360 -0.0391 -0.0139 46. (0.00045) RY*( 6) C 1 s( 0.20%)p14.90( 3.04%)d99.99( 96.76%) -0.0000 0.0035 -0.0034 0.0410 0.0183 0.0013 -0.0207 0.1080 -0.0589 0.0019 -0.0258 0.0186 0.0194 -0.0076 -0.0479 0.0263 -0.1019 -0.0950 -0.0430 -0.7448 -0.5599 -0.1827 -0.1828 -0.0936 0.0199 0.1112 0.0067 47. (0.00038) RY*( 7) C 1 s( 17.06%)p 1.95( 33.24%)d 2.91( 49.71%) -0.0000 0.0083 0.3836 0.1513 0.0218 -0.0192 0.0748 -0.3466 -0.2336 0.0160 -0.1728 0.3316 -0.1058 -0.0004 0.0082 0.0207 0.0015 -0.0651 0.1388 0.0190 0.0745 -0.0498 0.0311 -0.6604 0.1641 -0.0154 0.0314 48. (0.00022) RY*( 8) C 1 s( 2.33%)p 6.26( 14.58%)d35.67( 83.09%) 0.0000 -0.0321 0.0219 0.1476 -0.0006 -0.0006 0.0692 0.0173 0.1383 -0.0132 -0.0503 -0.2744 0.1386 -0.0003 0.0657 -0.1409 -0.0138 0.2232 0.0873 -0.0653 -0.0916 0.0884 -0.0931 -0.0690 0.3284 -0.7401 0.2897 49. (0.00020) RY*( 9) C 1 s( 7.51%)p 8.77( 65.86%)d 3.55( 26.63%) -0.0000 0.0129 0.2640 -0.0122 0.0710 0.0053 0.0773 0.3202 0.5354 0.0162 -0.1057 -0.0324 0.3023 -0.0002 0.2337 -0.3184 0.0601 -0.2923 -0.0137 0.0427 0.0533 0.0419 -0.0380 -0.1592 0.2510 0.2783 -0.0838 50. (0.00011) RY*(10) C 1 s( 21.26%)p 2.66( 56.52%)d 1.05( 22.22%) 0.0000 0.0100 0.0645 0.4280 -0.1587 -0.0068 -0.1284 0.0359 -0.2368 -0.0008 -0.1403 -0.5266 -0.3625 0.0010 0.1108 -0.2169 0.0600 0.0781 0.2254 0.0525 -0.0435 0.0907 -0.0936 0.0520 0.1499 0.2702 -0.2133 51. (0.00008) RY*(11) C 1 s( 8.36%)p 5.04( 42.11%)d 5.92( 49.53%) 52. (0.00006) RY*(12) C 1 s( 53.16%)p 0.53( 28.27%)d 0.35( 18.56%) 53. (0.00004) RY*(13) C 1 s( 4.44%)p12.84( 57.03%)d 8.67( 38.52%) 54. (0.00002) RY*(14) C 1 s( 5.23%)p 3.15( 16.46%)d14.97( 78.31%) 55. (0.00002) RY*(15) C 1 s( 7.84%)p 3.73( 29.27%)d 8.02( 62.89%) 56. (0.00002) RY*(16) C 1 s( 6.06%)p13.46( 81.60%)d 2.04( 12.34%) 57. (0.00000) RY*(17) C 1 s( 0.31%)p99.99( 96.54%)d10.10( 3.15%) 58. (0.00001) RY*(18) C 1 s( 10.70%)p 1.69( 18.10%)d 6.65( 71.20%) 59. (0.00000) RY*(19) C 1 s( 90.74%)p 0.09( 8.58%)d 0.01( 0.68%) 60. (0.00000) RY*(20) C 1 s( 0.09%)p67.10( 5.91%)d99.99( 94.01%) 61. (0.00000) RY*(21) C 1 s( 0.04%)p99.99( 20.95%)d99.99( 79.01%) 62. (0.00000) RY*(22) C 1 s( 1.63%)p 1.69( 2.76%)d58.51( 95.60%) 63. (0.00815) RY*( 1) C 2 s( 0.19%)p99.99( 96.49%)d17.05( 3.32%) 0.0000 0.0094 0.0409 0.0058 0.0124 -0.0103 0.6974 -0.0032 0.0110 0.0152 0.5960 0.0600 -0.0348 0.0042 0.3431 0.0108 0.0120 -0.0263 -0.0999 0.0617 -0.0579 -0.0203 -0.0058 0.0287 0.0794 -0.0769 0.0429 64. (0.00712) RY*( 2) C 2 s( 0.04%)p99.99( 94.37%)d99.99( 5.59%) 0.0000 0.0174 0.0032 -0.0070 0.0047 -0.0136 0.6677 -0.0118 0.0312 -0.0053 -0.6097 0.0199 0.0232 -0.0013 -0.3516 -0.0156 -0.0078 -0.0598 0.0185 -0.0618 0.0509 0.0184 -0.0112 -0.0069 0.1534 -0.1248 0.0769 65. (0.00192) RY*( 3) C 2 s( 2.01%)p43.43( 87.16%)d 5.40( 10.83%) -0.0000 0.0018 0.1379 -0.0292 -0.0142 0.0068 -0.0215 0.0332 0.0356 -0.0050 -0.4584 0.1897 0.0481 0.0037 0.7794 -0.1095 0.0274 0.1623 0.1341 0.0861 -0.1294 -0.0967 -0.1054 -0.0965 0.0486 -0.0699 0.0534 66. (0.00128) RY*( 4) C 2 s( 49.41%)p 0.05( 2.33%)d 0.98( 48.26%) 0.0000 0.0257 0.6610 0.2376 0.0105 -0.0051 0.1130 -0.0144 0.0637 -0.0017 -0.0386 -0.0453 0.0439 -0.0013 -0.0166 -0.0209 -0.0076 -0.0998 0.0619 -0.0245 0.0011 0.0905 -0.0360 0.0501 -0.1500 0.5979 -0.2761 67. (0.00096) RY*( 5) C 2 s( 1.59%)p 7.48( 11.90%)d54.33( 86.50%) -0.0000 0.0000 0.0626 0.1088 0.0128 0.0101 -0.0646 -0.1211 -0.0425 0.0029 0.0949 0.2141 -0.1210 -0.0065 -0.0288 -0.1670 0.0060 0.0853 0.0351 -0.3156 0.0333 0.3060 0.2100 -0.6179 0.4741 0.0111 -0.1071 68. (0.00087) RY*( 6) C 2 s( 7.63%)p 3.62( 27.57%)d 8.50( 64.80%) -0.0000 -0.0018 0.2693 -0.0586 -0.0172 0.0159 -0.0061 -0.0689 0.0317 0.0079 0.0112 0.1494 -0.0914 -0.0023 -0.1804 0.4525 0.0386 0.4697 -0.0314 0.5923 -0.0282 0.0913 0.1302 -0.1853 -0.0106 -0.1067 0.0612 69. (0.00068) RY*( 7) C 2 s( 25.80%)p 0.11( 2.91%)d 2.76( 71.29%) -0.0000 -0.0106 0.3797 -0.3369 0.0137 0.0092 -0.0258 0.0252 0.0218 0.0100 0.0632 0.0991 0.0051 -0.0065 -0.0147 -0.1111 -0.0258 -0.0036 0.2714 -0.2767 -0.0075 0.4049 0.2840 0.2277 -0.2839 -0.3141 0.2948 70. (0.00053) RY*( 8) C 2 s( 1.65%)p16.27( 26.81%)d43.42( 71.54%) -0.0000 -0.0030 0.0748 0.1003 -0.0284 0.0202 0.0642 0.2685 0.0288 0.0061 0.1007 0.0860 -0.3339 0.0046 -0.1890 -0.1601 -0.0160 0.4490 0.1831 -0.3058 -0.0474 -0.4083 -0.2896 -0.1880 -0.2800 -0.0050 0.1421 71. (0.00047) RY*( 9) C 2 s( 13.48%)p 3.12( 42.04%)d 3.30( 44.48%) -0.0000 -0.0040 0.2597 -0.2478 -0.0769 0.0110 -0.0196 -0.4008 0.1198 -0.0109 0.0083 -0.4866 0.0815 0.0011 0.0299 0.0160 -0.0102 -0.1716 -0.2015 -0.0519 0.0272 -0.1380 -0.2622 -0.4490 -0.1514 -0.1735 0.1701 72. (0.00040) RY*(10) C 2 s( 21.33%)p 0.77( 16.51%)d 2.91( 62.16%) 0.0000 0.0022 -0.3021 0.3474 -0.0374 0.0083 0.1364 0.1219 0.0423 -0.0161 -0.1135 -0.2857 -0.0163 -0.0062 0.1804 0.0460 0.0072 0.1543 -0.1385 -0.0426 0.1306 0.3506 0.2816 -0.2415 -0.5442 0.0087 -0.0544 73. (0.00019) RY*(11) C 2 s( 15.89%)p 2.93( 46.56%)d 2.36( 37.55%) -0.0000 -0.0087 0.1631 0.3484 -0.1040 -0.0031 -0.0785 0.0192 0.4213 0.0063 0.0483 -0.0027 0.5157 0.0004 -0.0647 -0.0748 -0.0590 0.2909 -0.3060 -0.1874 -0.0889 -0.1225 0.1045 0.1796 0.1494 -0.2714 -0.0112 74. (0.00012) RY*(12) C 2 s( 4.91%)p10.18( 49.99%)d 9.18( 45.10%) -0.0000 -0.0083 0.2055 0.0524 -0.0639 0.0000 -0.0443 0.6204 -0.1476 -0.0032 -0.0057 -0.1544 0.0785 -0.0029 0.0327 0.2399 -0.0516 -0.3423 0.0105 0.0085 0.0035 -0.3077 0.3616 -0.2330 0.1239 -0.0711 0.1830 75. (0.00009) RY*(13) C 2 s( 8.55%)p 7.51( 64.17%)d 3.19( 27.28%) 76. (0.00007) RY*(14) C 2 s( 4.24%)p18.43( 78.21%)d 4.13( 17.54%) 77. (0.00006) RY*(15) C 2 s( 1.89%)p 2.83( 5.34%)d49.08( 92.77%) 78. (0.00004) RY*(16) C 2 s( 7.02%)p 7.22( 50.71%)d 6.02( 42.26%) 79. (0.00002) RY*(17) C 2 s( 3.71%)p 9.26( 34.37%)d16.68( 61.92%) 80. (0.00001) RY*(18) C 2 s( 31.34%)p 0.99( 31.17%)d 1.20( 37.49%) 81. (0.00002) RY*(19) C 2 s( 2.36%)p12.10( 28.50%)d29.35( 69.14%) 82. (0.00000) RY*(20) C 2 s( 88.33%)p 0.05( 4.20%)d 0.08( 7.47%) 83. (0.00000) RY*(21) C 2 s( 0.57%)p99.99( 95.33%)d 7.12( 4.09%) 84. (0.00000) RY*(22) C 2 s( 8.22%)p 0.42( 3.48%)d10.74( 88.30%) 85. (0.00767) RY*( 1) C 3 s( 0.32%)p99.99( 94.36%)d16.88( 5.32%) 0.0000 -0.0214 0.0211 0.0457 0.0129 0.0039 -0.7809 0.0017 0.0004 0.0085 -0.5767 -0.0099 -0.0139 -0.0002 0.0235 -0.0178 0.0005 0.0225 -0.1648 -0.0266 0.0186 -0.0027 0.0019 -0.1185 0.0283 0.0980 -0.0074 86. (0.00664) RY*( 2) C 3 s( 0.21%)p99.99( 84.77%)d70.53( 15.02%) -0.0000 -0.0135 0.0421 0.0101 0.0085 0.0159 0.5235 -0.0338 -0.0361 -0.0108 -0.7548 0.0170 0.0218 0.0021 0.0143 0.0106 -0.0046 0.0896 -0.0466 -0.0219 0.0017 0.0294 -0.0002 0.3668 0.0501 0.0399 -0.0047 87. (0.00376) RY*( 3) C 3 s( 0.10%)p99.99( 35.69%)d99.99( 64.22%) -0.0000 0.0014 0.0286 0.0117 0.0020 -0.0012 0.0130 0.0138 -0.0093 -0.0018 -0.0034 -0.0087 0.0071 -0.0029 -0.5954 -0.0127 0.0398 -0.0462 0.0073 -0.4735 0.0268 -0.6340 -0.0453 0.0172 0.0096 0.1033 -0.0032 88. (0.00100) RY*( 4) C 3 s( 5.60%)p 2.16( 12.09%)d14.70( 82.32%) 0.0000 0.0188 0.0679 0.2250 -0.0196 0.0036 0.2917 0.0750 -0.0814 0.0142 -0.0998 0.0555 -0.0126 -0.0024 0.0205 0.0983 0.0005 -0.0299 -0.2137 0.1383 -0.0174 -0.0464 -0.0328 -0.6957 -0.0619 0.4926 -0.1532 89. (0.00081) RY*( 5) C 3 s( 52.12%)p 0.09( 4.53%)d 0.83( 43.35%) 0.0000 0.0331 0.6796 0.2412 0.0034 0.0097 -0.0844 -0.0875 0.1185 0.0147 0.1121 -0.0337 -0.0302 -0.0023 0.0206 0.0316 -0.0095 -0.4302 0.0220 0.1142 0.0306 0.0198 -0.0549 0.3504 0.0062 0.3024 -0.1278 90. (0.00062) RY*( 6) C 3 s( 1.47%)p 9.48( 13.98%)d57.32( 84.54%) -0.0000 -0.0132 0.1054 -0.0528 0.0263 -0.0053 0.0252 0.0411 -0.0863 -0.0066 -0.1589 -0.2594 0.1784 -0.0070 -0.0429 -0.0599 0.0120 -0.1583 0.3594 0.5009 0.3275 -0.3236 -0.2787 -0.2123 0.0766 -0.3012 0.0951 91. (0.00058) RY*( 7) C 3 s( 9.09%)p 3.12( 28.36%)d 6.88( 62.55%) -0.0000 -0.0071 0.3007 -0.0043 0.0214 -0.0047 0.0431 0.2060 -0.1656 -0.0109 -0.0823 -0.3895 0.2208 0.0063 0.0040 0.0573 -0.0338 -0.0949 0.2761 -0.4235 -0.2656 0.2914 0.2023 -0.2652 0.2522 -0.1741 0.0166 92. (0.00048) RY*( 8) C 3 s( 7.39%)p 2.50( 18.49%)d10.04( 74.13%) -0.0000 -0.0076 0.2441 0.1154 0.0297 -0.0078 -0.0372 0.1853 -0.1305 -0.0306 0.1718 -0.2956 -0.0059 0.0009 -0.1001 -0.0646 0.0005 0.7030 -0.2321 0.1258 0.1797 0.0116 -0.0949 0.1460 0.3159 0.1184 -0.0272 93. (0.00026) RY*( 9) C 3 s( 22.59%)p 1.65( 37.30%)d 1.78( 40.11%) -0.0000 -0.0277 0.4711 -0.0294 -0.0480 -0.0308 0.0598 -0.5308 0.1534 -0.0161 -0.0418 0.1614 -0.0095 0.0056 -0.0409 -0.1815 0.0189 0.2973 -0.0912 -0.1139 0.0453 0.0413 0.0234 -0.2734 -0.2848 -0.3590 0.0492 94. (0.00022) RY*(10) C 3 s( 1.49%)p33.27( 49.53%)d32.91( 48.98%) -0.0000 0.0051 -0.0339 0.1098 0.0407 -0.0106 -0.0288 -0.1387 0.2357 -0.0120 -0.0023 -0.3264 -0.0117 -0.0025 0.4997 0.2353 0.0874 0.2765 0.2972 -0.0760 -0.2325 -0.4190 0.0694 0.0501 -0.2267 0.1746 0.0212 95. (0.00012) RY*(11) C 3 s( 12.30%)p 4.44( 54.60%)d 2.69( 33.10%) -0.0000 -0.0262 0.1675 0.2379 -0.1940 -0.0022 0.0144 0.4232 0.2121 -0.0036 -0.0111 0.3439 0.0003 -0.0112 0.1420 0.4255 0.0443 0.0130 -0.2256 -0.0040 -0.1316 -0.1940 -0.1134 -0.0253 0.1364 -0.4354 0.0573 96. (0.00009) RY*(12) C 3 s( 41.60%)p 1.15( 47.91%)d 0.25( 10.49%) 97. (0.00007) RY*(13) C 3 s( 20.46%)p 3.18( 65.04%)d 0.71( 14.50%) 98. (0.00005) RY*(14) C 3 s( 4.65%)p13.12( 60.98%)d 7.40( 34.37%) 99. (0.00002) RY*(15) C 3 s( 2.13%)p25.18( 53.72%)d20.69( 44.14%) 100. (0.00001) RY*(16) C 3 s( 0.34%)p99.99( 35.32%)d99.99( 64.34%) 101. (0.00002) RY*(17) C 3 s( 21.16%)p 1.92( 40.53%)d 1.81( 38.31%) 102. (0.00001) RY*(18) C 3 s( 0.07%)p36.16( 2.46%)d99.99( 97.47%) 103. (0.00001) RY*(19) C 3 s( 1.32%)p42.04( 55.44%)d32.79( 43.24%) 104. (0.00001) RY*(20) C 3 s( 1.37%)p68.94( 94.63%)d 2.91( 3.99%) 105. (0.00000) RY*(21) C 3 s( 89.80%)p 0.10( 9.32%)d 0.01( 0.88%) 106. (0.00000) RY*(22) C 3 s( 4.82%)p 0.26( 1.25%)d19.49( 93.93%) 107. (0.00638) RY*( 1) C 4 s( 0.61%)p99.99( 91.33%)d13.23( 8.06%) -0.0000 0.0187 0.0754 -0.0046 -0.0056 0.0244 0.0468 0.0644 -0.0341 -0.0290 0.9490 -0.0031 0.0106 0.0017 -0.0607 -0.0039 -0.0018 -0.0109 -0.1283 -0.0037 0.0165 -0.0047 -0.0053 0.0621 -0.2332 -0.0615 0.0409 108. (0.00299) RY*( 2) C 4 s( 0.78%)p99.99( 96.35%)d 3.67( 2.87%) -0.0000 -0.0126 0.0781 0.0347 0.0187 0.0364 0.9633 -0.1548 -0.0832 0.0128 -0.0098 0.0013 -0.0277 -0.0011 -0.0472 -0.0039 0.0022 -0.0834 0.0107 0.0006 -0.0004 0.0025 0.0037 -0.0504 0.1334 0.0346 -0.0062 109. (0.00106) RY*( 3) C 4 s( 65.01%)p 0.30( 19.40%)d 0.24( 15.59%) 0.0000 0.0103 0.7720 -0.2325 0.0053 -0.0047 -0.0780 -0.0992 0.2106 -0.0320 -0.0479 -0.3178 0.1583 0.0007 0.0618 0.0215 -0.0008 -0.3793 -0.0247 0.0002 -0.0159 0.0457 -0.0221 -0.0053 -0.0142 0.0893 -0.0208 110. (0.00081) RY*( 4) C 4 s( 0.32%)p99.99( 75.87%)d75.58( 23.82%) -0.0000 0.0004 0.0404 0.0385 0.0062 0.0027 0.0639 0.0098 -0.0821 0.0028 0.0131 0.0303 -0.0053 -0.0092 0.8573 0.0506 0.0950 0.1653 -0.0559 -0.2379 -0.0931 0.3054 -0.1723 0.1118 -0.0837 -0.0036 -0.0002 111. (0.00070) RY*( 5) C 4 s( 17.92%)p 0.62( 11.17%)d 3.96( 70.91%) -0.0000 0.0032 0.3644 0.2153 0.0042 0.0022 0.0634 0.0232 -0.1290 0.0021 -0.1827 0.0618 0.0789 0.0013 -0.2146 -0.0201 -0.0251 0.5107 -0.1819 0.0357 0.0462 -0.0503 0.0231 0.5375 -0.3356 0.0530 -0.0662 112. (0.00038) RY*( 6) C 4 s( 0.41%)p36.02( 14.77%)d99.99( 84.82%) 0.0000 -0.0016 0.0150 0.0622 0.0019 -0.0009 -0.0091 -0.0387 0.0329 -0.0004 0.0039 0.0098 0.0379 -0.0050 0.0110 -0.3778 -0.0237 -0.0268 -0.0407 -0.5316 -0.5337 -0.5255 0.0079 0.0152 0.0164 0.0204 0.0349 113. (0.00032) RY*( 7) C 4 s( 33.78%)p 1.23( 41.46%)d 0.73( 24.76%) 0.0000 -0.0047 0.0408 0.5788 -0.0336 -0.0134 -0.0947 -0.4176 0.3681 -0.0023 0.1136 0.0851 0.2563 0.0017 -0.0179 0.0923 -0.0293 0.0460 -0.1286 -0.0419 0.0409 0.0986 -0.0312 0.0537 0.4254 -0.1733 0.0306 114. (0.00026) RY*( 8) C 4 s( 0.61%)p69.57( 42.58%)d92.80( 56.80%) -0.0000 -0.0008 0.0485 0.0365 0.0494 0.0046 0.0225 0.2616 0.0432 -0.0001 -0.0512 0.1621 -0.0190 0.0045 -0.3550 0.4237 -0.1420 -0.0747 0.0345 -0.5137 -0.1374 0.3375 -0.3899 -0.0778 -0.0685 0.0008 0.0428 115. (0.00017) RY*( 9) C 4 s( 7.94%)p10.11( 80.22%)d 1.49( 11.84%) -0.0000 -0.0049 0.2032 0.1689 0.0976 0.0118 0.0719 0.4236 0.3286 -0.0027 -0.0349 0.6439 0.1036 0.0013 0.1190 -0.2620 0.0114 -0.1245 0.0797 0.1062 0.1482 -0.0420 0.1056 -0.1830 -0.1218 0.0363 -0.0282 116. (0.00011) RY*(10) C 4 s( 23.52%)p 1.00( 23.42%)d 2.26( 53.06%) 0.0000 0.0286 0.0014 0.4841 0.0073 0.0010 -0.0585 0.2115 -0.3209 -0.0154 0.0679 -0.2377 0.1460 0.0001 0.0147 -0.0109 0.0090 -0.1017 0.0567 0.0211 0.0011 0.0135 -0.0008 -0.1758 0.0788 0.6034 -0.3394 117. (0.00007) RY*(11) C 4 s( 15.89%)p 2.20( 34.90%)d 3.10( 49.21%) 118. (0.00004) RY*(12) C 4 s( 8.82%)p 7.04( 62.05%)d 3.30( 29.14%) 119. (0.00002) RY*(13) C 4 s( 10.52%)p 2.95( 31.01%)d 5.56( 58.47%) 120. (0.00001) RY*(14) C 4 s( 0.57%)p 9.04( 5.11%)d99.99( 94.32%) 121. (0.00000) RY*(15) C 4 s( 93.91%)p 0.04( 3.37%)d 0.03( 2.72%) 122. (0.00001) RY*(16) C 4 s( 0.67%)p 7.99( 5.38%)d99.99( 93.94%) 123. (0.00000) RY*(17) C 4 s( 1.67%)p32.09( 53.47%)d26.93( 44.87%) 124. (0.00000) RY*(18) C 4 s( 0.04%)p99.99( 5.38%)d99.99( 94.58%) 125. (0.00000) RY*(19) C 4 s( 0.40%)p99.99( 98.11%)d 3.74( 1.49%) 126. (0.00001) RY*(20) C 4 s( 8.12%)p 2.56( 20.76%)d 8.75( 71.11%) 127. (0.00000) RY*(21) C 4 s( 8.37%)p10.03( 83.95%)d 0.92( 7.68%) 128. (0.00000) RY*(22) C 4 s( 0.27%)p 0.60( 0.16%)d99.99( 99.57%) 129. (0.00612) RY*( 1) C 5 s( 0.42%)p99.99( 89.51%)d23.91( 10.07%) 0.0000 -0.0218 0.0494 -0.0360 0.0012 -0.0324 0.9199 -0.0823 0.0407 0.0062 -0.1976 -0.0027 0.0132 0.0005 -0.0084 0.0012 -0.0018 -0.0422 0.1214 0.0022 0.0004 0.0107 -0.0153 0.1021 -0.2652 0.0536 -0.0163 130. (0.00227) RY*( 2) C 5 s( 0.23%)p99.99( 98.81%)d 4.25( 0.96%) 0.0000 -0.0009 0.0474 0.0032 0.0027 0.0126 0.2018 -0.0001 -0.0453 0.0456 0.9416 -0.0304 -0.2311 -0.0025 -0.0446 0.0028 0.0109 0.0706 -0.0512 -0.0012 0.0032 0.0028 0.0041 0.0152 -0.0412 -0.0083 0.0009 131. (0.00089) RY*( 3) C 5 s( 48.61%)p 0.13( 6.43%)d 0.92( 44.95%) -0.0000 0.0064 0.6947 -0.0529 0.0262 0.0113 0.1217 0.0464 -0.0970 -0.0047 -0.0276 -0.1315 0.1253 0.0010 -0.0631 -0.0039 -0.0084 0.1572 0.0245 0.0327 -0.0229 -0.0477 0.0058 -0.5384 0.3499 0.0527 -0.0726 132. (0.00068) RY*( 4) C 5 s( 2.18%)p18.89( 41.14%)d26.03( 56.68%) -0.0000 -0.0005 0.1445 -0.0295 -0.0041 0.0009 0.0320 0.1392 -0.0695 -0.0007 -0.1057 0.5940 -0.1429 -0.0007 0.0319 -0.0248 0.0092 0.4561 -0.5638 -0.0116 0.0243 -0.0060 0.0203 0.0193 -0.1863 -0.0585 0.0355 133. (0.00057) RY*( 5) C 5 s( 0.25%)p99.99( 64.73%)d99.99( 35.02%) -0.0000 0.0007 0.0479 -0.0151 -0.0051 0.0007 0.0217 0.0042 -0.0076 -0.0003 0.0359 -0.0042 0.0240 -0.0111 0.7808 0.1434 0.1205 -0.0138 0.0331 -0.4256 0.2013 0.3074 0.1662 -0.0580 0.0309 0.0077 -0.0266 134. (0.00040) RY*( 6) C 5 s( 0.07%)p60.97( 4.19%)d99.99( 95.74%) -0.0000 0.0014 0.0058 0.0247 -0.0065 0.0008 -0.0079 0.0231 -0.0077 -0.0007 -0.0108 0.0023 0.0102 -0.0108 -0.1792 0.0929 0.0138 0.0217 0.0247 0.4153 -0.0002 0.6635 0.5827 -0.0020 -0.0230 -0.0302 -0.0517 135. (0.00022) RY*( 7) C 5 s( 36.58%)p 0.16( 5.88%)d 1.57( 57.54%) -0.0000 -0.0160 0.3952 0.4576 0.0064 0.0013 -0.1532 -0.1432 -0.0363 -0.0047 0.0168 -0.0431 0.1038 -0.0006 0.0205 0.0093 0.0065 0.0530 0.2280 -0.0080 -0.0018 -0.0158 -0.0289 0.1027 -0.4644 -0.4951 0.2193 136. (0.00013) RY*( 8) C 5 s( 33.24%)p 0.17( 5.80%)d 1.83( 60.95%) -0.0000 0.0188 0.5112 -0.2563 -0.0715 0.0323 -0.1608 0.0306 -0.1611 -0.0098 0.0196 -0.0029 0.0613 -0.0003 0.0011 0.0020 -0.0013 -0.1760 0.0070 0.0097 -0.0080 0.0450 -0.0413 0.6130 -0.1177 0.4217 -0.0843 137. (0.00006) RY*( 9) C 5 s( 5.96%)p14.35( 85.60%)d 1.42( 8.44%) 138. (0.00004) RY*(10) C 5 s( 1.78%)p38.15( 68.03%)d16.93( 30.19%) 139. (0.00005) RY*(11) C 5 s( 35.77%)p 0.76( 27.09%)d 1.04( 37.14%) 140. (0.00002) RY*(12) C 5 s( 0.29%)p99.99( 39.93%)d99.99( 59.77%) 141. (0.00001) RY*(13) C 5 s( 5.36%)p 8.03( 43.03%)d 9.63( 51.61%) 142. (0.00001) RY*(14) C 5 s( 3.18%)p13.06( 41.48%)d17.42( 55.35%) 143. (0.00000) RY*(15) C 5 s( 86.57%)p 0.12( 10.70%)d 0.03( 2.73%) 144. (0.00001) RY*(16) C 5 s( 28.07%)p 0.18( 5.10%)d 2.38( 66.83%) 145. (0.00000) RY*(17) C 5 s( 10.89%)p 6.25( 68.03%)d 1.94( 21.08%) 146. (0.00000) RY*(18) C 5 s( 0.08%)p63.89( 5.30%)d99.99( 94.62%) 147. (0.00000) RY*(19) C 5 s( 0.01%)p 1.00( 99.36%)d 0.01( 0.63%) 148. (0.00000) RY*(20) C 5 s( 0.09%)p99.99( 84.90%)d99.99( 15.02%) 149. (0.00000) RY*(21) C 5 s( 0.05%)p23.15( 1.26%)d99.99( 98.69%) 150. (0.00000) RY*(22) C 5 s( 0.42%)p 9.39( 3.91%)d99.99( 95.67%) 151. (0.00584) RY*( 1) C 6 s( 0.49%)p99.99( 87.89%)d23.96( 11.63%) 0.0000 -0.0206 0.0646 0.0127 0.0094 -0.0206 0.6224 -0.0389 0.0320 -0.0236 0.6968 -0.0330 0.0058 -0.0002 -0.0376 0.0050 -0.0049 0.1274 -0.3031 0.0011 0.0137 -0.0035 0.0053 -0.0217 0.0523 0.0642 -0.0251 152. (0.00221) RY*( 2) C 6 s( 0.23%)p99.99( 99.28%)d 2.08( 0.48%) 0.0000 0.0008 0.0319 0.0260 0.0252 -0.0363 -0.7163 0.0972 0.1714 0.0310 0.6417 -0.0807 -0.1406 -0.0000 0.0220 -0.0003 0.0063 -0.0321 0.0181 0.0053 -0.0088 -0.0019 0.0029 -0.0463 0.0342 0.0001 -0.0072 153. (0.00081) RY*( 3) C 6 s( 1.71%)p43.88( 75.18%)d13.48( 23.10%) -0.0000 0.0005 0.1215 -0.0481 0.0077 -0.0001 -0.0140 -0.0692 0.0160 0.0023 0.0004 0.0345 -0.0338 0.0096 -0.8423 -0.1282 -0.1351 -0.0981 0.0591 0.2712 -0.1080 0.3490 -0.0858 -0.0210 0.0464 -0.0306 0.0023 154. (0.00071) RY*( 4) C 6 s( 16.86%)p 2.24( 37.75%)d 2.69( 45.39%) -0.0000 -0.0010 0.3912 -0.1230 0.0196 -0.0003 0.0798 -0.4247 0.1440 0.0053 0.0310 0.3320 -0.1786 -0.0008 0.1594 0.0237 0.0310 -0.3740 0.2448 -0.0704 -0.0208 -0.0489 0.0485 -0.2327 0.4317 -0.0557 0.0184 155. (0.00058) RY*( 5) C 6 s( 26.37%)p 0.77( 20.22%)d 2.03( 53.41%) -0.0000 0.0027 0.4796 -0.1829 -0.0127 0.0051 0.1163 0.2608 -0.1690 0.0011 0.0999 -0.2754 0.0253 -0.0017 0.0726 0.0156 0.0113 -0.4724 0.2538 0.0012 0.0266 -0.0158 -0.0299 0.2982 -0.3928 0.0275 -0.0277 156. (0.00034) RY*( 6) C 6 s( 0.87%)p 0.87( 0.76%)d99.99( 98.37%) -0.0000 0.0012 0.0930 0.0032 0.0059 0.0021 -0.0182 -0.0274 0.0154 0.0033 -0.0300 0.0036 -0.0351 -0.0102 0.0166 0.0399 0.0458 0.0720 -0.0208 0.6220 0.4462 -0.4133 -0.4639 0.0200 0.0756 0.0133 0.0007 157. (0.00022) RY*( 7) C 6 s( 58.28%)p 0.24( 13.72%)d 0.48( 28.00%) -0.0000 0.0011 0.6427 0.4068 -0.0652 0.0114 -0.1374 -0.0995 -0.1888 0.0178 -0.1549 -0.0436 -0.2128 -0.0012 0.0206 -0.0138 0.0220 0.2884 -0.4131 -0.0544 -0.0545 0.0441 0.0557 0.0545 -0.0385 -0.0946 0.0428 158. (0.00013) RY*( 8) C 6 s( 46.09%)p 0.07( 3.21%)d 1.10( 50.70%) 0.0000 -0.0135 -0.2698 0.6225 0.0189 -0.0119 0.0602 0.0158 -0.0531 -0.0218 0.0220 -0.0909 -0.0468 0.0029 -0.0832 0.0639 -0.0534 -0.5679 -0.1396 -0.0771 0.1554 -0.0790 -0.0298 -0.0522 0.0252 -0.3519 0.0252 159. (0.00010) RY*( 9) C 6 s( 6.59%)p 3.95( 26.06%)d10.22( 67.35%) -0.0000 0.0324 0.0626 0.2461 0.0202 0.0181 0.0146 0.4343 -0.0797 0.0022 -0.0633 0.2375 -0.0659 -0.0008 -0.0050 0.0166 -0.0024 -0.1608 -0.0504 0.0179 0.0027 0.0417 -0.0175 -0.3267 0.0810 0.6714 -0.2804 160. (0.00008) RY*(10) C 6 s( 0.68%)p58.90( 39.82%)d88.00( 59.50%) 161. (0.00005) RY*(11) C 6 s( 3.60%)p15.10( 54.40%)d11.65( 41.99%) 162. (0.00001) RY*(12) C 6 s( 2.94%)p23.08( 67.88%)d 9.93( 29.18%) 163. (0.00000) RY*(13) C 6 s( 99.22%)p 0.00( 0.27%)d 0.01( 0.51%) 164. (0.00001) RY*(14) C 6 s( 20.84%)p 0.33( 6.85%)d 3.47( 72.32%) 165. (0.00001) RY*(15) C 6 s( 1.06%)p26.18( 27.69%)d67.37( 71.26%) 166. (0.00001) RY*(16) C 6 s( 9.36%)p 8.39( 78.59%)d 1.29( 12.05%) 167. (0.00000) RY*(17) C 6 s( 0.04%)p99.99( 11.11%)d99.99( 88.85%) 168. (0.00000) RY*(18) C 6 s( 0.03%)p44.16( 1.11%)d99.99( 98.86%) 169. (0.00000) RY*(19) C 6 s( 4.79%)p13.13( 62.87%)d 6.76( 32.34%) 170. (0.00000) RY*(20) C 6 s( 0.04%)p99.99( 94.10%)d99.99( 5.86%) 171. (0.00000) RY*(21) C 6 s( 0.01%)p 1.00( 88.92%)d 0.12( 11.08%) 172. (0.00000) RY*(22) C 6 s( 0.05%)p52.16( 2.50%)d99.99( 97.45%) 173. (0.00044) RY*( 1) H 7 s( 97.28%)p 0.03( 2.72%) 0.0036 0.9861 0.0206 -0.1153 -0.1154 0.0250 174. (0.00021) RY*( 2) H 7 s( 0.07%)p99.99( 99.93%) -0.0001 0.0197 0.0189 -0.0207 -0.0240 -0.9991 175. (0.00017) RY*( 3) H 7 s( 92.95%)p 0.08( 7.05%) 0.0043 -0.0639 0.9620 -0.1509 -0.2170 0.0253 176. (0.00004) RY*( 4) H 7 s( 5.85%)p16.10( 94.15%) 177. (0.00004) RY*( 5) H 7 s( 3.89%)p24.68( 96.11%) 178. (0.00049) RY*( 1) H 8 s( 98.40%)p 0.02( 1.60%) 0.0029 0.9919 0.0109 -0.1253 -0.0149 0.0068 179. (0.00020) RY*( 2) H 8 s( 0.03%)p99.99( 99.97%) 0.0001 0.0030 0.0163 -0.0242 -0.0362 -0.9989 180. (0.00017) RY*( 3) H 8 s( 92.69%)p 0.08( 7.31%) 0.0045 -0.0404 0.9619 -0.2481 0.1060 0.0177 181. (0.00005) RY*( 4) H 8 s( 0.75%)p99.99( 99.25%) 182. (0.00004) RY*( 5) H 8 s( 8.18%)p11.23( 91.82%) 183. (0.00082) RY*( 1) H 9 s( 98.78%)p 0.01( 1.22%) -0.0027 0.9939 -0.0064 -0.0305 -0.1062 0.0025 184. (0.00022) RY*( 2) H 9 s( 5.28%)p17.95( 94.72%) 0.0014 0.0048 0.2296 -0.0495 0.0220 -0.9718 185. (0.00021) RY*( 3) H 9 s( 87.76%)p 0.14( 12.24%) 0.0039 0.0324 0.9362 -0.0340 0.2622 0.2291 186. (0.00006) RY*( 4) H 9 s( 0.34%)p99.99( 99.66%) 187. (0.00003) RY*( 5) H 9 s( 7.88%)p11.68( 92.12%) 188. (0.00428) RY*( 1)Cl 10 s( 0.01%)p 1.00( 36.41%)d 1.75( 63.59%) 0.0000 0.0000 -0.0004 0.0067 -0.0023 0.0014 0.0000 -0.0000 -0.0005 -0.0109 -0.0219 -0.0007 -0.0011 -0.0000 0.0001 -0.0387 0.0027 -0.0013 -0.0016 -0.0000 -0.0041 -0.5839 -0.1329 -0.0578 -0.0067 -0.0594 0.0069 -0.5199 0.0758 -0.5839 0.0546 0.0250 0.0003 0.1071 -0.0116 189. (0.00232) RY*( 2)Cl 10 s( 0.15%)p99.99( 68.98%)d99.99( 30.86%) -0.0000 0.0000 0.0002 -0.0027 0.0389 -0.0004 0.0001 0.0000 0.0004 0.7005 0.0109 -0.0084 0.0169 -0.0000 0.0089 -0.4449 -0.0180 0.0092 -0.0158 -0.0000 0.0005 0.0005 0.0037 0.0003 -0.0002 0.1471 0.0129 -0.0267 -0.0049 0.0377 0.0021 0.5286 0.0586 -0.0419 0.0097 190. (0.00089) RY*( 3)Cl 10 s( 41.78%)p 0.18( 7.36%)d 1.22( 50.86%) 0.0000 -0.0000 -0.0097 0.6243 -0.1670 0.0064 0.0001 0.0000 0.0256 -0.0374 0.0333 -0.1221 0.0045 -0.0000 0.0358 0.1255 0.0555 -0.1299 -0.0022 -0.0000 -0.0046 -0.0690 0.1167 -0.0101 -0.0008 0.5071 -0.1049 -0.2477 0.1202 0.2616 -0.1213 0.0213 0.0229 0.2305 -0.1654 191. (0.00061) RY*( 4)Cl 10 s( 7.46%)p 8.83( 65.86%)d 3.58( 26.68%) -0.0000 -0.0000 -0.0115 -0.0966 0.2552 -0.0027 0.0006 0.0000 0.0399 0.4204 -0.0036 0.0616 -0.0187 -0.0000 0.0482 0.6802 0.0460 0.0206 -0.0133 -0.0000 -0.0046 -0.0867 0.0205 -0.0215 0.0024 0.2606 0.0716 -0.0675 0.0242 -0.0159 -0.0201 -0.1070 -0.0505 -0.4059 0.0961 192. (0.00025) RY*( 5)Cl 10 s( 0.53%)p99.99( 73.24%)d49.63( 26.23%) 0.0000 0.0000 0.0008 0.0723 -0.0070 -0.0022 0.0008 0.0000 0.0089 -0.1305 0.7141 -0.1436 -0.0237 -0.0000 -0.0008 0.1975 -0.1865 0.0837 -0.0147 0.0000 -0.0073 0.2168 -0.2247 0.0752 0.0067 0.1130 -0.0315 0.1078 -0.1050 -0.2980 0.1413 0.3250 -0.0925 0.0334 -0.0425 193. (0.00016) RY*( 6)Cl 10 s( 1.01%)p54.48( 54.93%)d43.70( 44.06%) -0.0000 -0.0000 0.0025 -0.0561 0.0829 -0.0082 0.0006 -0.0000 -0.0086 -0.1460 0.3728 0.0080 -0.0370 0.0000 -0.0142 -0.0270 -0.3528 0.0453 0.0046 0.0000 0.0091 -0.3137 0.3813 -0.1269 -0.0056 -0.2676 0.0956 -0.2083 0.1733 0.4120 -0.1874 0.1607 -0.0139 -0.2122 0.1027 194. (0.00010) RY*( 7)Cl 10 s( 27.19%)p 1.26( 34.20%)d 1.42( 38.62%) -0.0000 -0.0000 -0.0055 0.4646 -0.2366 0.0056 0.0024 0.0000 0.0115 0.1824 -0.0988 0.0093 0.0128 -0.0000 0.0218 0.0157 -0.4199 0.1154 0.0038 -0.0000 0.0015 -0.1800 0.2577 -0.0963 -0.0060 -0.1207 0.0924 0.4273 -0.1869 -0.2755 0.1044 -0.1739 0.0828 -0.1008 0.1071 195. (0.00008) RY*( 8)Cl 10 s( 2.80%)p23.17( 64.80%)d11.59( 32.41%) 196. (0.00002) RY*( 9)Cl 10 s( 6.88%)p 7.91( 54.44%)d 5.62( 38.68%) 197. (0.00003) RY*(10)Cl 10 s( 11.30%)p 3.16( 35.68%)d 4.69( 53.02%) 198. (0.00001) RY*(11)Cl 10 s( 1.19%)p76.19( 90.31%)d 7.18( 8.51%) 199. (0.00001) RY*(12)Cl 10 s( 34.64%)p 0.74( 25.53%)d 1.15( 39.82%) 200. (0.00000) RY*(13)Cl 10 s( 95.97%)p 0.02( 1.93%)d 0.02( 2.10%) 201. (0.00000) RY*(14)Cl 10 s( 2.95%)p31.36( 92.62%)d 1.50( 4.43%) 202. (0.00000) RY*(15)Cl 10 s( 0.07%)p99.99( 99.11%)d12.65( 0.83%) 203. (0.00000) RY*(16)Cl 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 204. (0.00000) RY*(17)Cl 10 s( 0.59%)p99.99( 98.89%)d 0.89( 0.52%) 205. (0.00000) RY*(18)Cl 10 s( 1.05%)p 1.54( 1.62%)d92.64( 97.33%) 206. (0.00000) RY*(19)Cl 10 s( 0.11%)p99.99( 73.24%)d99.99( 26.65%) 207. (0.00000) RY*(20)Cl 10 s( 0.14%)p 5.33( 0.75%)d99.99( 99.11%) 208. (0.00000) RY*(21)Cl 10 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 209. (0.00000) RY*(22)Cl 10 s( 0.03%)p59.76( 1.64%)d99.99( 98.33%) 210. (0.00000) RY*(23)Cl 10 s( 61.09%)p 0.20( 12.19%)d 0.44( 26.72%) 211. (0.00000) RY*(24)Cl 10 s( 1.13%)p 4.04( 4.55%)d83.67( 94.32%) 212. (0.00000) RY*(25)Cl 10 s( 0.57%)p99.99( 98.49%)d 1.64( 0.94%) 213. (0.00000) RY*(26)Cl 10 s( 1.26%)p 2.97( 3.76%)d75.10( 94.97%) 214. (0.01569) RY*( 1) N 11 s( 0.01%)p 1.00( 97.73%)d 0.02( 2.26%) 0.0000 0.0018 0.0080 0.0048 -0.0005 0.0117 0.2205 -0.0029 -0.0077 0.0363 0.7910 -0.0621 -0.0150 0.0434 0.5430 0.0186 -0.0205 -0.0798 -0.0110 -0.1107 -0.0152 0.0154 0.0042 -0.0490 -0.0027 -0.0309 -0.0016 215. (0.00992) RY*( 2) N 11 s( 8.32%)p 7.37( 61.27%)d 3.66( 30.41%) -0.0000 0.0482 0.1855 0.2154 -0.0064 0.0403 0.7062 0.2516 -0.0294 -0.0123 -0.2116 -0.0564 0.0074 -0.0005 0.0029 0.0009 0.0013 -0.1914 -0.0269 -0.0634 0.0045 -0.3543 0.0182 0.3385 0.0495 -0.1343 -0.0427 216. (0.00721) RY*( 3) N 11 s( 2.50%)p 0.53( 1.33%)d38.54( 96.18%) 0.0000 -0.0085 0.1447 -0.0627 0.0035 -0.0041 0.0017 0.0844 -0.0200 -0.0228 -0.0101 -0.0419 0.0092 0.0381 -0.0416 -0.0045 -0.0072 0.2778 -0.0155 -0.0363 -0.0050 -0.1047 -0.0196 -0.4072 0.0065 -0.8390 0.0437 217. (0.00348) RY*( 4) N 11 s( 13.67%)p 2.59( 35.45%)d 3.72( 50.88%) -0.0000 0.0339 0.3581 -0.0792 -0.0333 0.0093 0.3976 -0.2576 -0.0270 0.0145 -0.2882 0.1082 -0.0189 0.0005 0.1761 0.0540 0.0022 -0.1278 0.0101 -0.0916 -0.0182 0.4823 -0.0341 -0.4727 -0.0031 0.1626 -0.0033 218. (0.00330) RY*( 5) N 11 s( 3.03%)p 4.85( 14.71%)d27.14( 82.26%) -0.0000 0.0172 0.1668 -0.0429 -0.0187 -0.0043 0.2855 -0.1466 -0.0064 -0.0219 0.1424 -0.0231 0.0208 -0.0092 -0.0906 -0.1183 -0.0005 0.6742 -0.0305 0.5559 -0.0064 0.1050 -0.0174 0.1762 -0.0115 0.1242 0.0011 219. (0.00233) RY*( 6) N 11 s( 0.21%)p99.99( 77.77%)d99.99( 22.03%) -0.0000 0.0062 0.0346 -0.0272 -0.0096 -0.0070 0.2109 -0.0130 0.0148 -0.0245 0.3979 -0.0399 0.0773 0.0223 -0.7517 0.0201 -0.0165 0.0208 0.0560 -0.4118 0.0591 0.1935 -0.0180 -0.0269 0.0441 0.0568 0.0014 220. (0.00058) RY*( 7) N 11 s( 9.59%)p 1.07( 10.30%)d 8.35( 80.11%) -0.0000 0.0169 -0.1471 0.2676 0.0489 -0.0099 0.0357 -0.1903 -0.0974 0.0054 -0.1035 0.1357 -0.0116 0.0024 0.1176 0.0716 -0.0874 0.4889 -0.2978 -0.4680 0.0086 -0.3404 0.1565 -0.1958 0.0089 0.2414 -0.1311 221. (0.00047) RY*( 8) N 11 s( 6.93%)p 2.40( 16.66%)d11.03( 76.42%) 0.0000 -0.0137 0.2408 -0.0957 -0.0440 0.0156 -0.1382 0.1011 0.0770 -0.0019 -0.0836 0.2405 -0.0394 0.0051 0.1718 0.1203 -0.1437 0.2157 -0.1195 -0.3778 -0.0669 0.3819 -0.0399 0.5546 -0.2370 -0.1844 0.1044 222. (0.00021) RY*( 9) N 11 s( 69.61%)p 0.23( 16.03%)d 0.21( 14.36%) 0.0000 -0.0156 0.7958 0.2494 0.0180 0.0408 -0.3325 -0.0152 0.0395 -0.0108 0.1572 0.0689 -0.0685 0.0012 -0.0914 0.0399 0.0450 -0.0907 0.0431 0.0628 0.0286 -0.2772 0.1385 -0.0548 -0.0840 0.1337 -0.0692 223. (0.00011) RY*(10) N 11 s( 0.30%)p99.99( 77.47%)d74.62( 22.23%) -0.0000 0.0036 0.0368 0.0238 -0.0323 0.0031 -0.0277 -0.6193 -0.0914 0.0023 -0.0450 -0.5872 0.0987 -0.0082 -0.0133 0.1521 0.0452 -0.1333 -0.2516 -0.0243 0.1425 -0.0226 0.0430 0.1983 -0.2115 -0.1561 0.0975 224. (0.00006) RY*(11) N 11 s( 43.06%)p 0.55( 23.75%)d 0.77( 33.19%) 225. (0.00003) RY*(12) N 11 s( 0.92%)p96.59( 89.20%)d10.70( 9.88%) 226. (0.00003) RY*(13) N 11 s( 24.91%)p 2.15( 53.61%)d 0.86( 21.48%) 227. (0.00002) RY*(14) N 11 s( 12.59%)p 0.94( 11.83%)d 6.00( 75.58%) 228. (0.00002) RY*(15) N 11 s( 0.52%)p99.99( 78.38%)d40.83( 21.11%) 229. (0.00000) RY*(16) N 11 s( 1.29%)p 2.96( 3.82%)d73.57( 94.89%) 230. (0.00000) RY*(17) N 11 s( 97.50%)p 0.00( 0.35%)d 0.02( 2.15%) 231. (0.00000) RY*(18) N 11 s( 1.42%)p 3.13( 4.44%)d66.42( 94.14%) 232. (0.00000) RY*(19) N 11 s( 0.04%)p99.99( 97.73%)d55.17( 2.23%) 233. (0.00001) RY*(20) N 11 s( 1.45%)p10.01( 14.49%)d58.05( 84.06%) 234. (0.00000) RY*(21) N 11 s( 0.83%)p99.99( 95.64%)d 4.28( 3.53%) 235. (0.00000) RY*(22) N 11 s( 1.52%)p12.00( 18.30%)d52.58( 80.17%) 236. (0.00319) RY*( 1) O 12 s( 12.61%)p 6.73( 84.88%)d 0.20( 2.51%) -0.0000 0.0036 0.3526 0.0420 -0.0013 -0.0146 0.8714 -0.0025 0.0269 0.0090 0.0825 -0.0110 -0.0572 0.0012 0.2731 -0.0381 -0.0475 -0.0795 -0.0628 -0.0087 -0.0463 0.0356 -0.0327 0.0737 0.0201 -0.0632 -0.0203 237. (0.00162) RY*( 2) O 12 s( 0.10%)p99.99( 94.77%)d51.25( 5.13%) 0.0000 -0.0008 0.0309 -0.0066 -0.0014 0.0011 0.1572 -0.0695 0.0062 0.0009 0.6145 -0.0976 -0.0104 -0.0049 -0.7082 0.1698 -0.0205 -0.0435 0.0126 -0.0016 -0.0523 0.0682 0.0269 0.0266 0.0866 0.1564 0.0920 238. (0.00066) RY*( 3) O 12 s( 39.25%)p 1.13( 44.30%)d 0.42( 16.45%) 0.0000 -0.0068 0.5155 0.3559 -0.0030 -0.0123 -0.0466 0.2900 0.0724 -0.0103 -0.4351 0.0272 -0.1369 -0.0115 -0.3601 0.0713 -0.0871 0.2504 -0.0250 0.2027 -0.0214 0.1585 0.0531 -0.1355 -0.0113 0.1130 -0.0202 239. (0.00025) RY*( 4) O 12 s( 55.57%)p 0.63( 34.78%)d 0.17( 9.65%) -0.0000 0.0068 0.6226 -0.4097 -0.0134 -0.0170 -0.3370 -0.1768 0.0292 0.0152 0.3078 0.0691 -0.1180 0.0140 0.2676 0.0636 -0.1109 0.0422 -0.0286 -0.0160 -0.0236 0.0456 -0.0750 -0.2531 0.0994 0.0923 -0.0545 240. (0.00016) RY*( 5) O 12 s( 0.47%)p99.99( 52.05%)d99.99( 47.49%) 0.0000 -0.0119 0.0573 -0.0317 -0.0152 0.0231 0.0296 -0.5153 -0.0041 -0.0397 -0.3567 -0.1020 -0.0557 -0.0124 -0.2411 -0.2208 -0.0643 -0.5883 0.1137 -0.0514 -0.0124 0.1910 -0.0556 -0.2581 0.0673 -0.0476 0.0078 241. (0.00013) RY*( 6) O 12 s( 12.66%)p 2.19( 27.67%)d 4.71( 59.67%) -0.0000 0.0100 0.2770 0.2226 0.0134 0.0075 -0.2290 -0.0080 -0.0854 0.0260 0.1383 -0.3998 -0.0740 0.0297 0.0685 -0.1486 -0.0644 -0.2695 0.1414 0.3418 -0.0200 -0.2583 0.0549 0.5065 -0.0907 -0.2160 0.0753 242. (0.00007) RY*( 7) O 12 s( 0.89%)p67.67( 60.11%)d43.90( 39.00%) 243. (0.00006) RY*( 8) O 12 s( 11.40%)p 1.41( 16.10%)d 6.36( 72.50%) 244. (0.00002) RY*( 9) O 12 s( 9.24%)p 7.03( 64.90%)d 2.80( 25.86%) 245. (0.00003) RY*(10) O 12 s( 4.35%)p17.29( 75.23%)d 4.69( 20.42%) 246. (0.00001) RY*(11) O 12 s( 37.81%)p 1.02( 38.58%)d 0.62( 23.61%) 247. (0.00000) RY*(12) O 12 s( 1.38%)p64.49( 89.26%)d 6.76( 9.36%) 248. (0.00001) RY*(13) O 12 s( 3.52%)p23.48( 82.63%)d 3.94( 13.85%) 249. (0.00000) RY*(14) O 12 s( 0.96%)p 4.16( 4.01%)d98.66( 95.03%) 250. (0.00000) RY*(15) O 12 s( 0.72%)p99.99( 95.04%)d 5.91( 4.24%) 251. (0.00000) RY*(16) O 12 s( 0.73%)p 3.55( 2.60%)d99.99( 96.67%) 252. (0.00001) RY*(17) O 12 s( 2.28%)p 7.35( 16.76%)d35.50( 80.96%) 253. (0.00000) RY*(18) O 12 s( 0.18%)p10.78( 1.93%)d99.99( 97.90%) 254. (0.00000) RY*(19) O 12 s( 99.80%)p 0.00( 0.09%)d 0.00( 0.11%) 255. (0.00000) RY*(20) O 12 s( 1.29%)p 2.15( 2.77%)d74.44( 95.95%) 256. (0.00000) RY*(21) O 12 s( 4.21%)p 2.47( 10.39%)d20.29( 85.40%) 257. (0.00000) RY*(22) O 12 s( 0.57%)p 3.65( 2.08%)d99.99( 97.34%) 258. (0.00323) RY*( 1) O 13 s( 9.89%)p 8.90( 87.97%)d 0.22( 2.15%) -0.0000 0.0030 0.3094 0.0560 -0.0015 -0.0170 0.7478 0.0105 0.0384 0.0018 -0.4998 0.0138 0.0317 -0.0016 -0.2516 0.0461 0.0466 -0.0372 0.0153 0.0273 0.0247 0.0097 -0.0509 0.0793 0.0680 -0.0659 -0.0235 259. (0.00196) RY*( 2) O 13 s( 0.11%)p99.99( 95.22%)d42.24( 4.67%) 0.0000 -0.0006 0.0324 -0.0075 -0.0012 -0.0034 -0.1753 0.0225 0.0093 -0.0123 -0.6145 0.1360 -0.0011 0.0164 0.7073 -0.1530 0.0262 -0.0114 -0.0813 0.0201 0.0534 0.0606 -0.0066 0.0463 0.0280 0.1444 0.0958 260. (0.00067) RY*( 3) O 13 s( 34.03%)p 1.50( 50.94%)d 0.44( 15.03%) 0.0000 -0.0071 0.3873 0.4362 -0.0027 -0.0047 0.2284 0.2760 0.1074 0.0159 0.3975 -0.1980 0.0577 0.0109 0.4008 -0.0224 0.0859 -0.0839 0.0427 -0.1175 0.0497 0.1985 0.0503 -0.2804 0.0091 0.0669 -0.0082 261. (0.00022) RY*( 4) O 13 s( 42.70%)p 0.60( 25.50%)d 0.74( 31.80%) 0.0000 -0.0033 0.6180 -0.2118 -0.0155 0.0139 -0.1200 -0.3269 0.1377 0.0022 0.2119 0.1927 0.1138 0.0031 0.0153 -0.0182 0.1378 0.3711 -0.1076 0.1627 -0.0044 0.1191 -0.0375 0.3251 -0.0233 0.1427 0.0032 262. (0.00016) RY*( 5) O 13 s( 29.09%)p 1.75( 50.93%)d 0.69( 19.98%) -0.0000 0.0120 0.4579 -0.2847 -0.0032 -0.0384 -0.3900 0.3492 0.0921 -0.0214 -0.2156 -0.1961 -0.0014 -0.0179 -0.3117 -0.2003 0.0477 -0.2394 0.0141 -0.0246 -0.0091 -0.1422 0.0063 -0.3290 0.0853 0.0752 -0.0133 263. (0.00012) RY*( 6) O 13 s( 13.98%)p 0.72( 10.12%)d 5.43( 75.90%) -0.0000 0.0110 0.1792 0.3271 0.0244 -0.0051 -0.2153 0.1297 -0.0691 -0.0322 -0.0322 0.1201 0.0711 -0.0310 -0.0943 0.0399 0.0149 -0.3184 0.0263 -0.4522 0.0720 -0.1358 0.0762 0.6002 -0.1670 -0.1707 0.0752 264. (0.00006) RY*( 7) O 13 s( 0.59%)p51.83( 30.52%)d99.99( 68.89%) 265. (0.00004) RY*( 8) O 13 s( 24.16%)p 2.20( 53.19%)d 0.94( 22.65%) 266. (0.00003) RY*( 9) O 13 s( 2.17%)p35.10( 76.22%)d 9.95( 21.61%) 267. (0.00002) RY*(10) O 13 s( 7.95%)p 4.43( 35.20%)d 7.16( 56.86%) 268. (0.00000) RY*(11) O 13 s( 99.80%)p 0.00( 0.07%)d 0.00( 0.13%) 269. (0.00000) RY*(12) O 13 s( 5.04%)p16.95( 85.42%)d 1.89( 9.53%) 270. (0.00001) RY*(13) O 13 s( 0.42%)p99.99( 96.36%)d 7.75( 3.23%) 271. (0.00000) RY*(14) O 13 s( 0.10%)p19.14( 1.97%)d99.99( 97.93%) 272. (0.00000) RY*(15) O 13 s( 16.64%)p 4.71( 78.38%)d 0.30( 4.98%) 273. (0.00000) RY*(16) O 13 s( 0.27%)p17.84( 4.88%)d99.99( 94.85%) 274. (0.00001) RY*(17) O 13 s( 2.01%)p 7.40( 14.83%)d41.47( 83.16%) 275. (0.00000) RY*(18) O 13 s( 0.61%)p 1.48( 0.91%)d99.99( 98.48%) 276. (0.00000) RY*(19) O 13 s( 2.94%)p31.50( 92.63%)d 1.50( 4.43%) 277. (0.00000) RY*(20) O 13 s( 3.01%)p 0.79( 2.39%)d31.41( 94.60%) 278. (0.00000) RY*(21) O 13 s( 4.28%)p 1.32( 5.66%)d21.04( 90.06%) 279. (0.00000) RY*(22) O 13 s( 0.19%)p 8.76( 1.68%)d99.99( 98.12%) 280. (0.00086) RY*( 1) H 14 s( 99.56%)p 0.00( 0.44%) -0.0022 0.9978 -0.0015 -0.0465 0.0386 -0.0273 281. (0.00018) RY*( 2) H 14 s( 92.59%)p 0.08( 7.41%) 0.0044 0.0118 0.9622 -0.0043 -0.2721 -0.0000 282. (0.00018) RY*( 3) H 14 s( 0.07%)p99.99( 99.93%) -0.0011 0.0268 0.0027 -0.0026 0.0105 0.9996 283. (0.00004) RY*( 4) H 14 s( 7.59%)p12.17( 92.41%) 284. (0.00004) RY*( 5) H 14 s( 0.23%)p99.99( 99.77%) 285. (0.02173) BD*( 1) C 1 - C 2 ( 51.46%) 0.7174* C 1 s( 34.25%)p 1.92( 65.62%)d 0.00( 0.13%) 0.0002 0.5851 -0.0104 -0.0032 0.0005 0.5501 -0.0272 -0.0074 -0.0003 0.5929 0.0117 -0.0100 0.0026 -0.0319 -0.0009 0.0000 -0.0005 0.0148 0.0130 -0.0010 -0.0002 -0.0014 -0.0001 -0.0069 -0.0014 -0.0298 0.0027 ( 48.54%) -0.6967* C 2 s( 37.83%)p 1.64( 62.07%)d 0.00( 0.11%) -0.0003 0.6150 0.0043 -0.0068 0.0002 -0.4959 -0.0187 0.0065 0.0004 -0.6114 0.0188 0.0058 -0.0008 0.0101 -0.0020 -0.0005 0.0006 0.0162 0.0107 0.0000 -0.0007 -0.0013 0.0003 -0.0062 -0.0017 -0.0247 0.0057 286. (0.01482) BD*( 1) C 1 - C 6 ( 49.39%) 0.7028* C 1 s( 36.62%)p 1.73( 63.27%)d 0.00( 0.11%) 0.0001 -0.6048 0.0187 -0.0027 -0.0002 0.7833 -0.0198 -0.0100 -0.0003 -0.1300 -0.0381 0.0068 -0.0012 -0.0183 0.0011 0.0002 0.0000 0.0134 0.0032 0.0015 0.0002 -0.0002 -0.0001 -0.0107 -0.0117 0.0253 -0.0012 ( 50.61%) -0.7114* C 6 s( 35.29%)p 1.83( 64.59%)d 0.00( 0.12%) -0.0001 -0.5939 0.0107 0.0003 -0.0005 -0.7817 0.0103 0.0125 -0.0015 0.1803 -0.0438 0.0023 -0.0019 0.0156 0.0011 -0.0005 0.0001 0.0012 0.0059 0.0017 -0.0001 0.0009 -0.0006 -0.0177 -0.0104 0.0265 -0.0033 287. (0.30381) BD*( 2) C 1 - C 6 ( 51.37%) 0.7167* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0021 0.0033 -0.0004 0.0002 0.0291 0.0034 0.0013 0.0006 0.0250 -0.0003 -0.0003 0.0001 0.9989 0.0101 0.0157 0.0033 0.0011 -0.0005 -0.0087 -0.0082 0.0166 0.0018 -0.0015 0.0001 0.0014 -0.0003 ( 48.63%) -0.6973* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0003 0.0007 0.0003 0.0001 0.0263 0.0014 0.0007 -0.0000 0.0286 0.0011 -0.0001 -0.0000 0.9988 0.0168 0.0160 0.0026 0.0016 -0.0006 0.0161 0.0056 0.0093 -0.0005 0.0005 0.0000 -0.0010 -0.0003 288. (0.01296) BD*( 1) C 1 - H 14 ( 38.03%) 0.6167* C 1 s( 28.99%)p 2.45( 70.96%)d 0.00( 0.04%) -0.0003 0.5380 0.0233 0.0002 -0.0006 0.2837 0.0116 -0.0016 -0.0031 -0.7930 -0.0080 -0.0042 0.0026 0.0104 0.0024 0.0008 0.0003 -0.0066 -0.0090 0.0012 -0.0004 -0.0019 0.0006 -0.0074 -0.0089 -0.0131 -0.0022 ( 61.97%) -0.7872* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 0.0008 -0.0092 0.0194 0.0008 289. (0.03807) BD*( 1) C 2 - C 3 ( 49.44%) 0.7032* C 2 s( 38.29%)p 1.61( 61.65%)d 0.00( 0.06%) 0.0001 -0.6187 0.0075 -0.0019 0.0005 0.1747 0.0212 -0.0032 -0.0008 -0.7651 0.0086 0.0073 0.0024 -0.0075 -0.0022 -0.0007 0.0008 0.0062 0.0040 0.0005 -0.0005 0.0006 0.0004 0.0125 0.0115 0.0173 -0.0007 ( 50.56%) -0.7110* C 3 s( 37.47%)p 1.67( 62.41%)d 0.00( 0.12%) -0.0001 -0.6121 0.0037 -0.0019 -0.0012 -0.3231 0.0136 0.0011 0.0009 0.7186 0.0119 -0.0079 0.0048 -0.0542 -0.0008 -0.0004 -0.0006 0.0059 0.0107 0.0015 -0.0010 0.0020 0.0005 0.0135 0.0111 0.0263 0.0015 290. (0.44399) BD*( 2) C 2 - C 3 ( 48.72%) 0.6980* C 2 s( 0.02%)p99.99( 99.96%)d 1.46( 0.02%) -0.0000 0.0126 -0.0012 -0.0006 -0.0002 -0.0035 0.0016 0.0009 0.0010 -0.0010 0.0028 0.0004 0.0007 -0.9997 0.0019 -0.0120 -0.0053 0.0008 0.0001 0.0098 0.0010 -0.0089 -0.0073 0.0018 0.0003 -0.0003 0.0006 ( 51.28%) -0.7161* C 3 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 0.0074 0.0004 -0.0019 0.0001 -0.0116 0.0012 -0.0001 0.0002 -0.0742 -0.0012 -0.0001 -0.0002 -0.9968 0.0050 -0.0171 -0.0036 -0.0004 -0.0001 -0.0076 0.0043 0.0055 0.0132 -0.0007 -0.0005 0.0021 -0.0020 291. (0.10240) BD*( 1) C 2 - N 11 ( 62.48%) 0.7904* C 2 s( 23.70%)p 3.21( 76.18%)d 0.00( 0.11%) -0.0002 0.4868 -0.0035 0.0075 0.0008 0.8497 0.0014 0.0003 -0.0043 -0.1996 0.0053 0.0004 0.0013 0.0034 -0.0010 0.0003 0.0002 -0.0154 -0.0047 0.0002 0.0003 -0.0021 0.0008 0.0215 0.0125 -0.0152 -0.0043 ( 37.52%) -0.6126* N 11 s( 35.39%)p 1.82( 64.55%)d 0.00( 0.06%) 0.0001 0.5935 0.0415 0.0002 0.0007 -0.7743 -0.0265 0.0190 -0.0005 0.2114 0.0072 -0.0048 -0.0004 -0.0107 0.0001 0.0002 0.0002 -0.0100 -0.0008 -0.0017 0.0002 -0.0083 0.0004 0.0181 0.0012 -0.0103 -0.0011 292. (0.02554) BD*( 1) C 3 - C 4 ( 48.88%) 0.6991* C 3 s( 38.64%)p 1.59( 61.27%)d 0.00( 0.09%) 0.0001 -0.6215 0.0092 -0.0042 0.0007 0.7591 0.0009 -0.0059 0.0066 -0.1892 0.0261 -0.0015 0.0023 0.0006 -0.0004 0.0003 -0.0001 -0.0059 0.0084 0.0001 -0.0001 0.0018 -0.0008 -0.0077 -0.0151 0.0227 0.0026 ( 51.12%) -0.7150* C 4 s( 34.79%)p 1.87( 65.09%)d 0.00( 0.12%) -0.0001 -0.5897 0.0138 -0.0037 -0.0000 -0.7954 0.0227 0.0108 0.0005 0.1279 0.0332 -0.0060 0.0019 0.0104 -0.0019 0.0001 -0.0001 0.0142 -0.0006 0.0002 0.0002 0.0008 -0.0007 -0.0165 -0.0103 0.0249 -0.0028 293. (0.02831) BD*( 1) C 3 -Cl 10 ( 52.54%) 0.7248* C 3 s( 23.48%)p 3.24( 76.06%)d 0.02( 0.46%) -0.0001 0.4843 0.0149 -0.0080 -0.0007 0.5635 -0.0012 -0.0066 -0.0071 0.6633 -0.0076 -0.0084 -0.0079 -0.0525 0.0001 0.0017 0.0010 0.0479 0.0039 -0.0062 0.0001 -0.0076 0.0006 -0.0086 -0.0005 -0.0450 0.0086 ( 47.46%) -0.6889*Cl 10 s( 17.17%)p 4.80( 82.47%)d 0.02( 0.35%) 0.0000 0.0002 0.4128 0.0368 0.0035 -0.0002 -0.0000 -0.0001 -0.5527 0.0304 -0.0046 -0.0021 -0.0003 -0.0001 -0.7145 0.0369 -0.0049 -0.0030 -0.0004 0.0000 0.0794 -0.0032 0.0006 0.0007 0.0000 0.0493 0.0065 -0.0051 -0.0009 -0.0063 -0.0009 -0.0130 -0.0011 -0.0286 -0.0041 294. (0.01691) BD*( 1) C 4 - C 5 ( 49.46%) 0.7033* C 4 s( 36.17%)p 1.76( 63.69%)d 0.00( 0.13%) 0.0002 -0.6012 0.0152 0.0053 -0.0003 0.5393 -0.0399 -0.0041 -0.0003 0.5850 0.0166 -0.0116 0.0010 -0.0425 -0.0003 0.0006 -0.0001 -0.0202 -0.0074 0.0015 0.0003 0.0031 -0.0004 0.0109 -0.0014 0.0264 -0.0057 ( 50.54%) -0.7109* C 5 s( 35.49%)p 1.81( 64.40%)d 0.00( 0.11%) -0.0001 -0.5956 0.0122 0.0006 -0.0001 -0.5116 -0.0183 0.0116 -0.0016 -0.6156 0.0408 0.0072 0.0008 0.0327 -0.0012 -0.0007 0.0000 -0.0160 -0.0116 0.0019 0.0002 0.0020 0.0002 -0.0038 0.0026 0.0255 -0.0031 295. (0.30747) BD*( 2) C 4 - C 5 ( 48.88%) 0.6992* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0012 -0.0010 -0.0003 -0.0003 -0.0221 -0.0005 -0.0006 0.0002 -0.0508 -0.0000 -0.0009 0.0000 -0.9980 -0.0153 -0.0162 -0.0029 0.0001 0.0001 -0.0025 0.0042 0.0191 0.0032 -0.0015 0.0001 -0.0018 -0.0003 ( 51.12%) -0.7149* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0015 -0.0001 -0.0001 0.0001 -0.0198 -0.0002 -0.0006 -0.0000 -0.0382 -0.0012 -0.0009 -0.0002 -0.9986 -0.0173 -0.0176 -0.0035 -0.0005 -0.0004 -0.0183 -0.0042 -0.0029 -0.0045 -0.0004 0.0002 0.0008 0.0006 296. (0.01331) BD*( 1) C 4 - H 9 ( 38.51%) 0.6206* C 4 s( 28.91%)p 2.46( 71.04%)d 0.00( 0.05%) 0.0004 -0.5373 -0.0219 -0.0025 0.0002 0.2696 -0.0046 0.0018 0.0002 -0.7976 -0.0160 -0.0007 0.0024 0.0341 0.0008 -0.0001 -0.0000 0.0127 0.0034 -0.0007 -0.0003 0.0017 0.0005 0.0104 0.0096 0.0110 0.0011 ( 61.49%) -0.7842* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0011 -0.0063 0.0189 -0.0010 297. (0.01563) BD*( 1) C 5 - C 6 ( 49.98%) 0.7070* C 5 s( 35.80%)p 1.79( 64.08%)d 0.00( 0.12%) -0.0000 -0.5982 0.0138 0.0004 -0.0003 -0.2269 -0.0334 0.0081 -0.0022 0.7659 -0.0293 -0.0099 -0.0010 -0.0257 0.0017 0.0001 0.0001 0.0154 0.0051 0.0003 -0.0006 0.0016 -0.0000 0.0102 0.0098 0.0259 -0.0036 ( 50.02%) -0.7073* C 6 s( 35.58%)p 1.81( 64.31%)d 0.00( 0.11%) -0.0001 -0.5963 0.0136 0.0009 0.0005 0.2804 -0.0449 0.0006 -0.0019 -0.7497 0.0047 0.0124 -0.0006 0.0143 0.0010 -0.0005 0.0002 0.0051 0.0078 0.0006 -0.0008 0.0020 -0.0001 0.0171 0.0079 0.0261 -0.0034 298. (0.01313) BD*( 1) C 5 - H 8 ( 39.15%) 0.6257* C 5 s( 28.59%)p 2.50( 71.37%)d 0.00( 0.04%) -0.0004 0.5343 0.0211 0.0008 -0.0003 -0.8269 -0.0157 -0.0032 0.0012 0.1719 0.0058 0.0005 -0.0001 0.0106 -0.0000 0.0000 -0.0000 -0.0047 -0.0050 -0.0003 -0.0002 0.0000 0.0003 0.0147 0.0098 -0.0084 -0.0038 ( 60.85%) -0.7800* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0010 0.0203 -0.0043 -0.0002 299. (0.01351) BD*( 1) C 6 - H 7 ( 39.06%) 0.6250* C 6 s( 29.00%)p 2.45( 70.96%)d 0.00( 0.04%) -0.0004 0.5382 0.0199 0.0011 -0.0000 -0.5537 -0.0098 -0.0022 0.0013 -0.6338 -0.0129 -0.0014 0.0012 0.0325 0.0007 0.0000 -0.0000 0.0155 0.0105 -0.0008 -0.0006 -0.0008 -0.0006 -0.0016 -0.0019 -0.0076 -0.0038 ( 60.94%) -0.7806* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0003 0.0011 0.0132 0.0155 -0.0008 300. (0.06879) BD*( 1) N 11 - O 12 ( 51.13%) 0.7150* N 11 s( 31.95%)p 2.13( 67.95%)d 0.00( 0.10%) 0.0001 0.5647 -0.0242 -0.0010 -0.0006 0.2534 -0.0371 0.0055 -0.0020 -0.6771 0.0348 0.0021 0.0018 -0.3916 0.0282 0.0042 0.0017 -0.0097 -0.0039 -0.0089 -0.0029 0.0190 0.0063 -0.0175 -0.0048 -0.0086 0.0006 ( 48.87%) -0.6991* O 12 s( 24.20%)p 3.12( 75.39%)d 0.02( 0.41%) 0.0000 0.4914 -0.0228 0.0056 -0.0001 -0.2513 0.0033 0.0042 0.0004 0.5936 -0.0266 -0.0074 0.0005 0.5806 -0.0220 -0.0028 0.0004 -0.0221 -0.0017 -0.0197 -0.0009 0.0494 0.0037 -0.0274 -0.0022 0.0034 -0.0001 301. (0.06584) BD*( 1) N 11 - O 13 ( 51.05%) 0.7145* N 11 s( 32.29%)p 2.09( 67.62%)d 0.00( 0.09%) -0.0001 -0.5676 0.0264 0.0013 0.0006 -0.5635 0.0480 -0.0037 0.0024 -0.4882 0.0114 0.0040 0.0003 -0.3418 0.0319 0.0051 0.0020 -0.0195 -0.0058 -0.0167 -0.0058 -0.0132 -0.0042 -0.0015 -0.0008 0.0052 -0.0010 ( 48.95%) -0.6997* O 13 s( 24.51%)p 3.06( 75.08%)d 0.02( 0.42%) -0.0000 -0.4945 0.0228 -0.0065 0.0001 0.4985 -0.0158 -0.0070 0.0002 0.3801 -0.0202 -0.0042 0.0007 0.5971 -0.0223 -0.0027 0.0007 -0.0339 -0.0026 -0.0424 -0.0029 -0.0340 -0.0029 -0.0052 -0.0004 -0.0062 -0.0001 302. (0.59425) BD*( 2) N 11 - O 13 ( 59.34%) 0.7703* N 11 s( 0.16%)p99.99( 99.63%)d 1.26( 0.21%) -0.0000 0.0396 -0.0075 0.0025 -0.0003 -0.1196 -0.0112 -0.0059 -0.0004 -0.5049 -0.0289 -0.0051 -0.0040 0.8518 0.0184 0.0126 0.0039 -0.0144 0.0002 0.0159 0.0019 0.0022 0.0009 0.0144 -0.0008 0.0372 -0.0016 ( 40.66%) -0.6377* O 13 s( 0.47%)p99.99( 99.22%)d 0.66( 0.31%) 0.0000 0.0683 -0.0005 0.0009 -0.0000 -0.2480 0.0025 -0.0018 0.0008 -0.6720 0.0120 -0.0007 0.0015 0.6920 -0.0057 0.0091 -0.0008 0.0328 0.0006 -0.0165 0.0001 0.0025 0.0000 -0.0096 -0.0006 -0.0406 -0.0010 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 91.4 48.9 92.4 49.2 1.0 -- -- -- 2. BD ( 1) C 1 - C 6 88.8 168.8 88.7 167.8 1.0 -- -- -- 3. BD ( 2) C 1 - C 6 88.8 168.8 2.3 35.5 90.4 2.3 46.2 90.0 5. BD ( 1) C 2 - C 3 91.8 108.0 89.3 104.4 4.4 85.9 292.9 5.4 6. BD ( 2) C 2 - C 3 91.8 108.0 179.8 92.8 88.1 175.7 262.3 87.9 7. BD ( 1) C 2 - N 11 89.3 345.5 89.8 347.2 1.8 -- -- -- 8. BD ( 1) C 3 - C 4 89.7 169.3 90.0 168.0 1.4 -- -- -- 9. BD ( 1) C 3 -Cl 10 94.5 51.1 93.4 49.4 2.1 84.9 232.3 1.4 10. BD ( 1) C 4 - C 5 87.3 228.8 86.9 230.0 1.3 92.3 47.5 1.4 11. BD ( 2) C 4 - C 5 87.3 228.8 176.9 245.9 89.7 177.5 243.1 89.7 16. BD ( 1) N 11 - O 12 123.3 288.5 117.9 289.0 5.4 47.7 113.5 9.8 17. BD ( 1) N 11 - O 13 54.9 41.2 66.6 42.4 11.7 133.9 216.8 9.5 18. BD ( 2) N 11 - O 13 54.9 41.2 32.3 255.8 82.8 45.4 249.5 83.7 34. LP ( 2)Cl 10 -- -- 92.8 140.8 -- -- -- -- 35. LP ( 3)Cl 10 -- -- 174.6 263.3 -- -- -- -- 37. LP ( 2) O 12 -- -- 109.2 186.0 -- -- -- -- 38. LP ( 3) O 12 -- -- 134.9 76.6 -- -- -- -- 40. LP ( 2) O 13 -- -- 73.0 143.0 -- -- -- -- 287. BD*( 2) C 1 - C 6 88.8 168.8 2.3 35.5 90.4 2.3 46.2 90.0 290. BD*( 2) C 2 - C 3 91.8 108.0 179.8 92.8 88.1 175.7 262.3 87.9 291. BD*( 1) C 2 - N 11 89.3 345.5 89.8 347.2 1.8 -- -- -- 295. BD*( 2) C 4 - C 5 87.3 228.8 176.9 245.9 89.7 177.5 243.1 89.7 302. BD*( 2) N 11 - O 13 54.9 41.2 32.3 255.8 82.8 45.4 249.5 83.7 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 0.52 1.71 0.027 1. BD ( 1) C 1 - C 2 /151. RY*( 1) C 6 1.37 2.04 0.048 1. BD ( 1) C 1 - C 2 /152. RY*( 2) C 6 1.52 2.08 0.051 1. BD ( 1) C 1 - C 2 /214. RY*( 1) N 11 0.64 1.79 0.030 1. BD ( 1) C 1 - C 2 /286. BD*( 1) C 1 - C 6 2.63 1.29 0.052 1. BD ( 1) C 1 - C 2 /288. BD*( 1) C 1 - H 14 1.09 1.15 0.032 1. BD ( 1) C 1 - C 2 /289. BD*( 1) C 2 - C 3 5.78 1.26 0.076 1. BD ( 1) C 1 - C 2 /293. BD*( 1) C 3 -Cl 10 4.82 0.87 0.058 1. BD ( 1) C 1 - C 2 /299. BD*( 1) C 6 - H 7 2.20 1.15 0.045 1. BD ( 1) C 1 - C 2 /301. BD*( 1) N 11 - O 13 1.99 1.14 0.043 2. BD ( 1) C 1 - C 6 / 64. RY*( 2) C 2 2.37 1.72 0.057 2. BD ( 1) C 1 - C 6 / 65. RY*( 3) C 2 0.90 1.67 0.035 2. BD ( 1) C 1 - C 6 /129. RY*( 1) C 5 1.32 1.97 0.046 2. BD ( 1) C 1 - C 6 /130. RY*( 2) C 5 1.17 2.07 0.044 2. BD ( 1) C 1 - C 6 /285. BD*( 1) C 1 - C 2 3.04 1.26 0.055 2. BD ( 1) C 1 - C 6 /288. BD*( 1) C 1 - H 14 1.31 1.14 0.035 2. BD ( 1) C 1 - C 6 /291. BD*( 1) C 2 - N 11 3.82 0.98 0.056 2. BD ( 1) C 1 - C 6 /297. BD*( 1) C 5 - C 6 2.67 1.28 0.052 2. BD ( 1) C 1 - C 6 /298. BD*( 1) C 5 - H 8 2.46 1.14 0.047 2. BD ( 1) C 1 - C 6 /299. BD*( 1) C 6 - H 7 0.97 1.15 0.030 3. BD ( 2) C 1 - C 6 /133. RY*( 5) C 5 1.44 0.98 0.037 3. BD ( 2) C 1 - C 6 /290. BD*( 2) C 2 - C 3 21.73 0.26 0.069 3. BD ( 2) C 1 - C 6 /295. BD*( 2) C 4 - C 5 21.12 0.28 0.070 4. BD ( 1) C 1 - H 14 / 63. RY*( 1) C 2 0.95 1.61 0.035 4. BD ( 1) C 1 - H 14 / 64. RY*( 2) C 2 0.66 1.53 0.028 4. BD ( 1) C 1 - H 14 / 73. RY*( 11) C 2 0.57 4.17 0.044 4. BD ( 1) C 1 - H 14 /151. RY*( 1) C 6 1.28 1.84 0.043 4. BD ( 1) C 1 - H 14 /285. BD*( 1) C 1 - C 2 0.67 1.07 0.024 4. BD ( 1) C 1 - H 14 /286. BD*( 1) C 1 - C 6 0.88 1.09 0.028 4. BD ( 1) C 1 - H 14 /289. BD*( 1) C 2 - C 3 4.43 1.06 0.061 4. BD ( 1) C 1 - H 14 /291. BD*( 1) C 2 - N 11 1.35 0.79 0.030 4. BD ( 1) C 1 - H 14 /297. BD*( 1) C 5 - C 6 3.54 1.09 0.056 4. BD ( 1) C 1 - H 14 /299. BD*( 1) C 6 - H 7 0.54 0.96 0.020 5. BD ( 1) C 2 - C 3 / 41. RY*( 1) C 1 0.97 2.05 0.040 5. BD ( 1) C 2 - C 3 /107. RY*( 1) C 4 2.20 1.92 0.058 5. BD ( 1) C 2 - C 3 /214. RY*( 1) N 11 0.68 1.82 0.031 5. BD ( 1) C 2 - C 3 /285. BD*( 1) C 1 - C 2 5.08 1.29 0.072 5. BD ( 1) C 2 - C 3 /288. BD*( 1) C 1 - H 14 1.57 1.18 0.038 5. BD ( 1) C 2 - C 3 /291. BD*( 1) C 2 - N 11 0.61 1.02 0.023 5. BD ( 1) C 2 - C 3 /292. BD*( 1) C 3 - C 4 3.23 1.29 0.058 5. BD ( 1) C 2 - C 3 /296. BD*( 1) C 4 - H 9 1.99 1.17 0.043 5. BD ( 1) C 2 - C 3 /300. BD*( 1) N 11 - O 12 1.47 1.16 0.037 6. BD ( 2) C 2 - C 3 / 38. LP ( 3) O 12 1.51 0.01 0.006 6. BD ( 2) C 2 - C 3 /110. RY*( 4) C 4 1.39 0.98 0.036 6. BD ( 2) C 2 - C 3 /188. RY*( 1)Cl 10 2.18 0.98 0.045 6. BD ( 2) C 2 - C 3 /287. BD*( 2) C 1 - C 6 19.02 0.31 0.069 6. BD ( 2) C 2 - C 3 /295. BD*( 2) C 4 - C 5 16.85 0.31 0.065 6. BD ( 2) C 2 - C 3 /300. BD*( 1) N 11 - O 12 1.08 0.70 0.026 6. BD ( 2) C 2 - C 3 /301. BD*( 1) N 11 - O 13 0.77 0.71 0.022 6. BD ( 2) C 2 - C 3 /302. BD*( 2) N 11 - O 13 14.83 0.17 0.048 7. BD ( 1) C 2 - N 11 / 41. RY*( 1) C 1 0.98 2.11 0.041 7. BD ( 1) C 2 - N 11 / 85. RY*( 1) C 3 0.97 1.79 0.037 7. BD ( 1) C 2 - N 11 /236. RY*( 1) O 12 1.57 1.57 0.044 7. BD ( 1) C 2 - N 11 /258. RY*( 1) O 13 1.59 1.58 0.045 7. BD ( 1) C 2 - N 11 /285. BD*( 1) C 1 - C 2 0.64 1.34 0.026 7. BD ( 1) C 2 - N 11 /286. BD*( 1) C 1 - C 6 1.63 1.37 0.042 7. BD ( 1) C 2 - N 11 /289. BD*( 1) C 2 - C 3 0.84 1.33 0.030 7. BD ( 1) C 2 - N 11 /292. BD*( 1) C 3 - C 4 1.46 1.34 0.040 8. BD ( 1) C 3 - C 4 / 63. RY*( 1) C 2 2.17 1.82 0.056 8. BD ( 1) C 3 - C 4 /129. RY*( 1) C 5 1.28 1.99 0.045 8. BD ( 1) C 3 - C 4 /130. RY*( 2) C 5 1.40 2.08 0.048 8. BD ( 1) C 3 - C 4 /189. RY*( 2)Cl 10 0.57 1.44 0.026 8. BD ( 1) C 3 - C 4 /289. BD*( 1) C 2 - C 3 3.99 1.26 0.064 8. BD ( 1) C 3 - C 4 /291. BD*( 1) C 2 - N 11 4.56 1.00 0.061 8. BD ( 1) C 3 - C 4 /294. BD*( 1) C 4 - C 5 3.00 1.30 0.056 8. BD ( 1) C 3 - C 4 /296. BD*( 1) C 4 - H 9 1.16 1.16 0.033 8. BD ( 1) C 3 - C 4 /298. BD*( 1) C 5 - H 8 1.94 1.16 0.042 9. BD ( 1) C 3 -Cl 10 / 63. RY*( 1) C 2 0.62 1.81 0.030 9. BD ( 1) C 3 -Cl 10 /107. RY*( 1) C 4 0.62 1.90 0.031 9. BD ( 1) C 3 -Cl 10 /285. BD*( 1) C 1 - C 2 2.28 1.26 0.048 9. BD ( 1) C 3 -Cl 10 /294. BD*( 1) C 4 - C 5 2.24 1.28 0.048 10. BD ( 1) C 4 - C 5 / 86. RY*( 2) C 3 1.42 1.54 0.042 10. BD ( 1) C 4 - C 5 / 88. RY*( 4) C 3 0.82 2.52 0.041 10. BD ( 1) C 4 - C 5 /151. RY*( 1) C 6 1.30 2.02 0.046 10. BD ( 1) C 4 - C 5 /152. RY*( 2) C 6 1.43 2.07 0.049 10. BD ( 1) C 4 - C 5 /292. BD*( 1) C 3 - C 4 3.42 1.26 0.058 10. BD ( 1) C 4 - C 5 /293. BD*( 1) C 3 -Cl 10 4.64 0.86 0.057 10. BD ( 1) C 4 - C 5 /296. BD*( 1) C 4 - H 9 1.21 1.14 0.033 10. BD ( 1) C 4 - C 5 /297. BD*( 1) C 5 - C 6 2.55 1.27 0.051 10. BD ( 1) C 4 - C 5 /298. BD*( 1) C 5 - H 8 0.93 1.14 0.029 10. BD ( 1) C 4 - C 5 /299. BD*( 1) C 6 - H 7 2.39 1.14 0.047 11. BD ( 2) C 4 - C 5 / 87. RY*( 3) C 3 0.53 1.11 0.024 11. BD ( 2) C 4 - C 5 /153. RY*( 3) C 6 1.16 0.80 0.030 11. BD ( 2) C 4 - C 5 /287. BD*( 2) C 1 - C 6 18.34 0.29 0.065 11. BD ( 2) C 4 - C 5 /290. BD*( 2) C 2 - C 3 22.45 0.26 0.070 12. BD ( 1) C 4 - H 9 / 85. RY*( 1) C 3 1.26 1.51 0.039 12. BD ( 1) C 4 - H 9 /129. RY*( 1) C 5 1.32 1.78 0.044 12. BD ( 1) C 4 - H 9 /130. RY*( 2) C 5 0.52 1.88 0.028 12. BD ( 1) C 4 - H 9 /132. RY*( 4) C 5 0.60 2.01 0.031 12. BD ( 1) C 4 - H 9 /289. BD*( 1) C 2 - C 3 4.37 1.06 0.061 12. BD ( 1) C 4 - H 9 /292. BD*( 1) C 3 - C 4 0.92 1.07 0.028 12. BD ( 1) C 4 - H 9 /294. BD*( 1) C 4 - C 5 0.81 1.09 0.027 12. BD ( 1) C 4 - H 9 /297. BD*( 1) C 5 - C 6 3.63 1.09 0.056 12. BD ( 1) C 4 - H 9 /298. BD*( 1) C 5 - H 8 0.53 0.95 0.020 13. BD ( 1) C 5 - C 6 / 41. RY*( 1) C 1 1.05 2.01 0.041 13. BD ( 1) C 5 - C 6 / 42. RY*( 2) C 1 1.75 1.76 0.050 13. BD ( 1) C 5 - C 6 /108. RY*( 2) C 4 2.53 1.69 0.059 13. BD ( 1) C 5 - C 6 /286. BD*( 1) C 1 - C 6 2.68 1.28 0.052 13. BD ( 1) C 5 - C 6 /288. BD*( 1) C 1 - H 14 2.66 1.14 0.049 13. BD ( 1) C 5 - C 6 /294. BD*( 1) C 4 - C 5 2.60 1.27 0.051 13. BD ( 1) C 5 - C 6 /296. BD*( 1) C 4 - H 9 2.49 1.13 0.048 13. BD ( 1) C 5 - C 6 /298. BD*( 1) C 5 - H 8 0.99 1.14 0.030 13. BD ( 1) C 5 - C 6 /299. BD*( 1) C 6 - H 7 1.03 1.14 0.031 14. BD ( 1) C 5 - H 8 /107. RY*( 1) C 4 1.45 1.70 0.045 14. BD ( 1) C 5 - H 8 /151. RY*( 1) C 6 1.51 1.84 0.047 14. BD ( 1) C 5 - H 8 /286. BD*( 1) C 1 - C 6 3.65 1.09 0.056 14. BD ( 1) C 5 - H 8 /292. BD*( 1) C 3 - C 4 3.85 1.07 0.057 14. BD ( 1) C 5 - H 8 /294. BD*( 1) C 4 - C 5 0.61 1.09 0.023 14. BD ( 1) C 5 - H 8 /297. BD*( 1) C 5 - C 6 0.57 1.09 0.022 15. BD ( 1) C 6 - H 7 / 41. RY*( 1) C 1 1.58 1.83 0.048 15. BD ( 1) C 6 - H 7 / 45. RY*( 5) C 1 0.51 2.29 0.031 15. BD ( 1) C 6 - H 7 /129. RY*( 1) C 5 1.45 1.78 0.045 15. BD ( 1) C 6 - H 7 /285. BD*( 1) C 1 - C 2 3.83 1.06 0.057 15. BD ( 1) C 6 - H 7 /286. BD*( 1) C 1 - C 6 0.68 1.09 0.024 15. BD ( 1) C 6 - H 7 /294. BD*( 1) C 4 - C 5 3.67 1.09 0.056 15. BD ( 1) C 6 - H 7 /297. BD*( 1) C 5 - C 6 0.65 1.08 0.024 16. BD ( 1) N 11 - O 12 / 38. LP ( 3) O 12 2.40 0.80 0.073 16. BD ( 1) N 11 - O 12 / 63. RY*( 1) C 2 0.57 2.16 0.031 16. BD ( 1) N 11 - O 12 / 64. RY*( 2) C 2 1.13 2.08 0.043 16. BD ( 1) N 11 - O 12 /214. RY*( 1) N 11 0.64 2.14 0.033 16. BD ( 1) N 11 - O 12 /289. BD*( 1) C 2 - C 3 0.63 1.61 0.029 16. BD ( 1) N 11 - O 12 /291. BD*( 1) C 2 - N 11 0.75 1.34 0.029 17. BD ( 1) N 11 - O 13 / 63. RY*( 1) C 2 1.47 2.17 0.050 17. BD ( 1) N 11 - O 13 /214. RY*( 1) N 11 0.65 2.15 0.034 17. BD ( 1) N 11 - O 13 /285. BD*( 1) C 1 - C 2 0.63 1.62 0.029 17. BD ( 1) N 11 - O 13 /291. BD*( 1) C 2 - N 11 0.75 1.35 0.029 18. BD ( 2) N 11 - O 13 / 38. LP ( 3) O 12 12.07 0.19 0.079 18. BD ( 2) N 11 - O 13 /237. RY*( 2) O 12 1.17 1.39 0.036 18. BD ( 2) N 11 - O 13 /290. BD*( 2) C 2 - C 3 2.93 0.46 0.037 18. BD ( 2) N 11 - O 13 /302. BD*( 2) N 11 - O 13 6.58 0.34 0.050 19. CR ( 1) C 1 / 63. RY*( 1) C 2 1.72 11.13 0.124 19. CR ( 1) C 1 /152. RY*( 2) C 6 1.50 11.41 0.117 19. CR ( 1) C 1 /289. BD*( 1) C 2 - C 3 1.01 10.58 0.093 19. CR ( 1) C 1 /297. BD*( 1) C 5 - C 6 0.70 10.61 0.077 20. CR ( 1) C 2 / 42. RY*( 2) C 1 1.41 11.15 0.112 20. CR ( 1) C 2 / 86. RY*( 2) C 3 2.27 10.93 0.141 20. CR ( 1) C 2 /215. RY*( 2) N 11 0.65 11.35 0.077 20. CR ( 1) C 2 /285. BD*( 1) C 1 - C 2 0.82 10.64 0.084 20. CR ( 1) C 2 /286. BD*( 1) C 1 - C 6 0.63 10.67 0.073 20. CR ( 1) C 2 /289. BD*( 1) C 2 - C 3 0.87 10.63 0.087 20. CR ( 1) C 2 /291. BD*( 1) C 2 - N 11 1.03 10.37 0.094 20. CR ( 1) C 2 /292. BD*( 1) C 3 - C 4 0.68 10.64 0.076 20. CR ( 1) C 2 /293. BD*( 1) C 3 -Cl 10 1.14 10.25 0.097 21. CR ( 1) C 3 / 64. RY*( 2) C 2 1.31 11.13 0.108 21. CR ( 1) C 3 /108. RY*( 2) C 4 1.88 11.11 0.129 21. CR ( 1) C 3 /285. BD*( 1) C 1 - C 2 0.82 10.66 0.084 21. CR ( 1) C 3 /289. BD*( 1) C 2 - C 3 0.72 10.65 0.079 21. CR ( 1) C 3 /291. BD*( 1) C 2 - N 11 0.80 10.39 0.084 21. CR ( 1) C 3 /292. BD*( 1) C 3 - C 4 0.93 10.66 0.089 21. CR ( 1) C 3 /293. BD*( 1) C 3 -Cl 10 2.28 10.27 0.138 21. CR ( 1) C 3 /294. BD*( 1) C 4 - C 5 0.69 10.68 0.077 22. CR ( 1) C 4 / 85. RY*( 1) C 3 0.98 11.03 0.093 22. CR ( 1) C 4 / 86. RY*( 2) C 3 1.40 10.87 0.110 22. CR ( 1) C 4 /130. RY*( 2) C 5 1.54 11.39 0.118 22. CR ( 1) C 4 /289. BD*( 1) C 2 - C 3 0.96 10.57 0.091 22. CR ( 1) C 4 /293. BD*( 1) C 3 -Cl 10 0.88 10.19 0.085 22. CR ( 1) C 4 /297. BD*( 1) C 5 - C 6 0.72 10.60 0.078 23. CR ( 1) C 5 /107. RY*( 1) C 4 0.59 11.22 0.073 23. CR ( 1) C 5 /108. RY*( 2) C 4 0.92 11.03 0.090 23. CR ( 1) C 5 /109. RY*( 3) C 4 0.58 11.14 0.072 23. CR ( 1) C 5 /152. RY*( 2) C 6 1.50 11.40 0.117 23. CR ( 1) C 5 /286. BD*( 1) C 1 - C 6 0.66 10.61 0.075 23. CR ( 1) C 5 /292. BD*( 1) C 3 - C 4 0.73 10.59 0.079 24. CR ( 1) C 6 / 42. RY*( 2) C 1 1.29 11.09 0.107 24. CR ( 1) C 6 /130. RY*( 2) C 5 1.38 11.39 0.112 24. CR ( 1) C 6 /285. BD*( 1) C 1 - C 2 0.73 10.58 0.079 24. CR ( 1) C 6 /294. BD*( 1) C 4 - C 5 0.68 10.60 0.076 26. CR ( 2)Cl 10 / 85. RY*( 1) C 3 2.31 11.43 0.145 26. CR ( 2)Cl 10 /289. BD*( 1) C 2 - C 3 0.74 10.98 0.081 26. CR ( 2)Cl 10 /292. BD*( 1) C 3 - C 4 0.63 10.99 0.075 30. CR ( 1) N 11 / 64. RY*( 2) C 2 0.99 15.40 0.110 31. CR ( 1) O 12 /214. RY*( 1) N 11 2.74 20.00 0.210 31. CR ( 1) O 12 /215. RY*( 2) N 11 0.78 20.18 0.112 31. CR ( 1) O 12 /291. BD*( 1) C 2 - N 11 0.95 19.20 0.124 31. CR ( 1) O 12 /301. BD*( 1) N 11 - O 13 0.70 19.36 0.106 32. CR ( 1) O 13 /214. RY*( 1) N 11 2.93 20.00 0.217 32. CR ( 1) O 13 /215. RY*( 2) N 11 0.66 20.18 0.103 32. CR ( 1) O 13 /291. BD*( 1) C 2 - N 11 0.95 19.20 0.124 32. CR ( 1) O 13 /300. BD*( 1) N 11 - O 12 0.79 19.35 0.112 33. LP ( 1)Cl 10 / 85. RY*( 1) C 3 3.34 1.91 0.071 33. LP ( 1)Cl 10 /289. BD*( 1) C 2 - C 3 1.55 1.45 0.043 33. LP ( 1)Cl 10 /292. BD*( 1) C 3 - C 4 1.79 1.46 0.046 34. LP ( 2)Cl 10 / 86. RY*( 2) C 3 1.19 1.15 0.033 34. LP ( 2)Cl 10 /289. BD*( 1) C 2 - C 3 5.78 0.85 0.063 34. LP ( 2)Cl 10 /292. BD*( 1) C 3 - C 4 3.68 0.86 0.050 34. LP ( 2)Cl 10 /294. BD*( 1) C 4 - C 5 0.54 0.88 0.020 35. LP ( 3)Cl 10 / 87. RY*( 3) C 3 1.15 1.16 0.033 35. LP ( 3)Cl 10 /290. BD*( 2) C 2 - C 3 15.35 0.31 0.068 36. LP ( 1) O 12 / 38. LP ( 3) O 12 0.75 0.52 0.033 36. LP ( 1) O 12 /214. RY*( 1) N 11 6.02 1.87 0.095 36. LP ( 1) O 12 /215. RY*( 2) N 11 0.83 2.05 0.037 36. LP ( 1) O 12 /217. RY*( 4) N 11 2.01 2.61 0.065 36. LP ( 1) O 12 /219. RY*( 6) N 11 0.65 1.76 0.030 36. LP ( 1) O 12 /291. BD*( 1) C 2 - N 11 4.04 1.07 0.060 36. LP ( 1) O 12 /301. BD*( 1) N 11 - O 13 2.55 1.22 0.050 37. LP ( 2) O 12 /214. RY*( 1) N 11 0.77 1.36 0.030 37. LP ( 2) O 12 /215. RY*( 2) N 11 1.74 1.54 0.047 37. LP ( 2) O 12 /218. RY*( 5) N 11 1.10 2.49 0.048 37. LP ( 2) O 12 /290. BD*( 2) C 2 - C 3 0.62 0.28 0.013 37. LP ( 2) O 12 /291. BD*( 1) C 2 - N 11 12.74 0.56 0.075 37. LP ( 2) O 12 /301. BD*( 1) N 11 - O 13 20.22 0.71 0.108 37. LP ( 2) O 12 /302. BD*( 2) N 11 - O 13 1.76 0.17 0.018 38. LP ( 3) O 12 /216. RY*( 3) N 11 2.72 2.11 0.080 38. LP ( 3) O 12 /237. RY*( 2) O 12 0.65 1.20 0.029 38. LP ( 3) O 12 /300. BD*( 1) N 11 - O 12 5.48 0.69 0.063 38. LP ( 3) O 12 /302. BD*( 2) N 11 - O 13 158.70 0.16 0.142 39. LP ( 1) O 13 /214. RY*( 1) N 11 6.34 1.86 0.097 39. LP ( 1) O 13 /215. RY*( 2) N 11 0.70 2.04 0.034 39. LP ( 1) O 13 /217. RY*( 4) N 11 0.66 2.61 0.037 39. LP ( 1) O 13 /218. RY*( 5) N 11 1.57 3.00 0.061 39. LP ( 1) O 13 /291. BD*( 1) C 2 - N 11 4.08 1.06 0.060 39. LP ( 1) O 13 /300. BD*( 1) N 11 - O 12 2.78 1.21 0.053 40. LP ( 2) O 13 / 38. LP ( 3) O 12 1.57 0.01 0.007 40. LP ( 2) O 13 /214. RY*( 1) N 11 0.53 1.36 0.024 40. LP ( 2) O 13 /215. RY*( 2) N 11 1.86 1.54 0.049 40. LP ( 2) O 13 /217. RY*( 4) N 11 1.22 2.10 0.046 40. LP ( 2) O 13 /291. BD*( 1) C 2 - N 11 13.10 0.56 0.076 40. LP ( 2) O 13 /300. BD*( 1) N 11 - O 12 21.19 0.70 0.110 287. BD*( 2) C 1 - C 6 /153. RY*( 3) C 6 1.71 0.51 0.068 290. BD*( 2) C 2 - C 3 / 65. RY*( 3) C 2 1.08 0.96 0.061 290. BD*( 2) C 2 - C 3 / 87. RY*( 3) C 3 1.28 0.85 0.062 290. BD*( 2) C 2 - C 3 /110. RY*( 4) C 4 0.66 0.69 0.040 290. BD*( 2) C 2 - C 3 /188. RY*( 1)Cl 10 1.00 0.70 0.050 290. BD*( 2) C 2 - C 3 /287. BD*( 2) C 1 - C 6 123.40 0.03 0.084 290. BD*( 2) C 2 - C 3 /295. BD*( 2) C 4 - C 5 123.00 0.03 0.081 290. BD*( 2) C 2 - C 3 /300. BD*( 1) N 11 - O 12 0.62 0.42 0.028 290. BD*( 2) C 2 - C 3 /301. BD*( 1) N 11 - O 13 0.61 0.42 0.029 291. BD*( 1) C 2 - N 11 /222. RY*( 9) N 11 1.24 1.10 0.146 291. BD*( 1) C 2 - N 11 /286. BD*( 1) C 1 - C 6 1.00 0.30 0.064 291. BD*( 1) C 2 - N 11 /288. BD*( 1) C 1 - H 14 1.55 0.16 0.059 291. BD*( 1) C 2 - N 11 /292. BD*( 1) C 3 - C 4 1.19 0.27 0.064 295. BD*( 2) C 4 - C 5 /110. RY*( 4) C 4 1.09 0.67 0.061 295. BD*( 2) C 4 - C 5 /133. RY*( 5) C 5 0.69 0.70 0.050 302. BD*( 2) N 11 - O 13 /216. RY*( 3) N 11 2.56 1.95 0.115 302. BD*( 2) N 11 - O 13 /237. RY*( 2) O 12 1.07 1.05 0.055 302. BD*( 2) N 11 - O 13 /259. RY*( 2) O 13 2.45 1.06 0.083 302. BD*( 2) N 11 - O 13 /290. BD*( 2) C 2 - C 3 16.26 0.11 0.053 302. BD*( 2) N 11 - O 13 /301. BD*( 1) N 11 - O 13 4.65 0.54 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H4NO2Cl) 1. BD ( 1) C 1 - C 2 1.96553 -0.74961 289(g),293(v),286(g),299(v) 301(v),152(v),151(v),288(g) 214(v),85(v) 2. BD ( 1) C 1 - C 6 1.97532 -0.74031 291(v),285(g),297(g),298(v) 64(v),129(v),288(g),130(v) 299(g),65(v) 3. BD ( 2) C 1 - C 6 1.65150 -0.28875 290(v),295(v),133(v) 4. BD ( 1) C 1 - H 14 1.97405 -0.55237 289(v),297(v),291(v),151(v) 63(v),286(g),285(g),64(v) 73(v),299(v) 5. BD ( 1) C 2 - C 3 1.97426 -0.77345 285(g),292(g),107(v),296(v) 288(v),300(v),41(v),214(v) 291(g) 6. BD ( 2) C 2 - C 3 1.67691 -0.31486 287(v),302(v),295(v),38(r) 188(v),110(v),300(v),301(v) 7. BD ( 1) C 2 - N 11 1.98760 -0.82771 286(v),258(v),236(v),292(v) 41(v),85(v),289(g),38(v) 285(g) 8. BD ( 1) C 3 - C 4 1.97584 -0.75750 291(v),289(g),294(g),63(v) 298(v),130(v),129(v),296(g) 189(v) 9. BD ( 1) C 3 -Cl 10 1.98668 -0.74647 285(v),294(v),107(v),63(v) 10. BD ( 1) C 4 - C 5 1.97286 -0.73907 293(v),292(g),297(g),299(v) 152(v),86(v),151(v),296(g) 298(g),88(v) 11. BD ( 2) C 4 - C 5 1.65102 -0.28905 290(v),287(v),153(v),87(v) 12. BD ( 1) C 4 - H 9 1.97655 -0.55148 289(v),297(v),129(v),85(v) 292(g),294(g),132(v),298(v) 130(v) 13. BD ( 1) C 5 - C 6 1.97919 -0.73533 286(g),288(v),294(g),108(v) 296(v),42(v),41(v),299(g) 298(g) 14. BD ( 1) C 5 - H 8 1.97865 -0.55103 292(v),286(v),151(v),107(v) 294(g),297(g) 15. BD ( 1) C 6 - H 7 1.97862 -0.54964 285(v),294(v),41(v),129(v) 286(g),297(g),45(v) 16. BD ( 1) N 11 - O 12 1.99407 -1.10011 38(g),64(v),291(g),214(g) 289(v),63(v) 17. BD ( 1) N 11 - O 13 1.99543 -1.10565 63(v),38(v),291(g),214(g) 285(v) 18. BD ( 2) N 11 - O 13 1.98655 -0.48688 38(v),302(g),290(v),237(v) 19. CR ( 1) C 1 1.99904 -10.07185 63(v),152(v),289(v),297(v) 20. CR ( 1) C 2 1.99857 -10.12417 86(v),42(v),293(v),291(g) 289(g),285(g),292(v),215(v) 286(v) 21. CR ( 1) C 3 1.99844 -10.14589 293(g),108(v),64(v),292(g) 291(v),285(v),289(g),294(v) 22. CR ( 1) C 4 1.99899 -10.06661 130(v),86(v),85(v),289(v) 293(v),297(v) 23. CR ( 1) C 5 1.99915 -10.07040 152(v),108(v),292(v),286(v) 107(v),109(v) 24. CR ( 1) C 6 1.99915 -10.06633 130(v),42(v),285(v),294(v) 25. CR ( 1)Cl 10 2.00000 -100.27708 26. CR ( 2)Cl 10 1.99968 -10.46949 85(v),289(v),292(v) 27. CR ( 3)Cl 10 1.99996 -7.24280 28. CR ( 4)Cl 10 1.99994 -7.24530 29. CR ( 5)Cl 10 1.99999 -7.24052 30. CR ( 1) N 11 1.99942 -14.42209 64(v),38(v) 31. CR ( 1) O 12 1.99979 -18.96086 214(v),291(v),38(g),215(v) 301(v) 32. CR ( 1) O 13 1.99979 -18.96028 214(v),291(v),300(v),215(v) 33. LP ( 1)Cl 10 1.99265 -0.94756 85(v),292(v),289(v) 34. LP ( 2)Cl 10 1.96568 -0.34174 289(v),292(v),86(v),294(r) 35. LP ( 3)Cl 10 1.91158 -0.33824 290(v),87(v) 36. LP ( 1) O 12 1.98153 -0.82414 214(v),291(v),301(v),38(g) 217(v),215(v),219(v),302(v) 37. LP ( 2) O 12 1.89731 -0.31356 301(v),291(v),302(v),215(v) 218(v),214(v),290(r) 38. LP ( 3) O 12 1.43833 -0.30036 302(v),300(g),216(v),237(g) 39. LP ( 1) O 13 1.98135 -0.82266 214(v),291(v),300(v),218(v) 215(v),217(v) 40. LP ( 2) O 13 1.89456 -0.31348 300(v),291(v),38(r),215(v) 217(v),214(v) 41. RY*( 1) C 1 0.00633 1.27852 42. RY*( 2) C 1 0.00268 1.02768 43. RY*( 3) C 1 0.00097 1.17397 44. RY*( 4) C 1 0.00088 1.09739 45. RY*( 5) C 1 0.00055 1.73937 46. RY*( 6) C 1 0.00045 2.55575 47. RY*( 7) C 1 0.00038 1.52963 48. RY*( 8) C 1 0.00022 1.68172 49. RY*( 9) C 1 0.00020 2.32756 50. RY*( 10) C 1 0.00011 2.19362 51. RY*( 11) C 1 0.00008 1.61119 52. RY*( 12) C 1 0.00006 1.43430 53. RY*( 13) C 1 0.00004 1.68120 54. RY*( 14) C 1 0.00002 1.50534 55. RY*( 15) C 1 0.00002 2.72931 56. RY*( 16) C 1 0.00002 3.17644 57. RY*( 17) C 1 0.00000 2.66084 58. RY*( 18) C 1 0.00001 2.91675 59. RY*( 19) C 1 0.00000 19.81937 60. RY*( 20) C 1 0.00000 3.17519 61. RY*( 21) C 1 0.00000 1.32155 62. RY*( 22) C 1 0.00000 3.39061 63. RY*( 1) C 2 0.00815 1.06005 64. RY*( 2) C 2 0.00712 0.98023 65. RY*( 3) C 2 0.00192 0.92542 66. RY*( 4) C 2 0.00128 0.89232 67. RY*( 5) C 2 0.00096 2.04143 68. RY*( 6) C 2 0.00087 1.28845 69. RY*( 7) C 2 0.00068 2.00531 70. RY*( 8) C 2 0.00053 2.28023 71. RY*( 9) C 2 0.00047 1.80258 72. RY*( 10) C 2 0.00040 2.35866 73. RY*( 11) C 2 0.00019 3.61917 74. RY*( 12) C 2 0.00012 1.70024 75. RY*( 13) C 2 0.00009 1.97273 76. RY*( 14) C 2 0.00007 2.28601 77. RY*( 15) C 2 0.00006 3.04348 78. RY*( 16) C 2 0.00004 3.08620 79. RY*( 17) C 2 0.00002 3.21059 80. RY*( 18) C 2 0.00001 2.18524 81. RY*( 19) C 2 0.00002 1.96064 82. RY*( 20) C 2 0.00000 17.91672 83. RY*( 21) C 2 0.00000 2.56876 84. RY*( 22) C 2 0.00000 3.11136 85. RY*( 1) C 3 0.00767 0.95965 86. RY*( 2) C 3 0.00664 0.80363 87. RY*( 3) C 3 0.00376 0.81732 88. RY*( 4) C 3 0.00100 1.78118 89. RY*( 5) C 3 0.00081 1.09119 90. RY*( 6) C 3 0.00062 2.19711 91. RY*( 7) C 3 0.00058 1.88110 92. RY*( 8) C 3 0.00048 2.06678 93. RY*( 9) C 3 0.00026 1.51261 94. RY*( 10) C 3 0.00022 1.62617 95. RY*( 11) C 3 0.00012 2.32839 96. RY*( 12) C 3 0.00009 1.61033 97. RY*( 13) C 3 0.00007 2.81564 98. RY*( 14) C 3 0.00005 3.77648 99. RY*( 15) C 3 0.00002 2.19843 100. RY*( 16) C 3 0.00001 2.16273 101. RY*( 17) C 3 0.00002 2.24475 102. RY*( 18) C 3 0.00001 2.98482 103. RY*( 19) C 3 0.00001 1.77868 104. RY*( 20) C 3 0.00001 2.76053 105. RY*( 21) C 3 0.00000 19.49263 106. RY*( 22) C 3 0.00000 3.36711 107. RY*( 1) C 4 0.00638 1.15144 108. RY*( 2) C 4 0.00299 0.95958 109. RY*( 3) C 4 0.00106 1.06881 110. RY*( 4) C 4 0.00081 0.66079 111. RY*( 5) C 4 0.00070 1.97138 112. RY*( 6) C 4 0.00038 2.23481 113. RY*( 7) C 4 0.00032 1.90814 114. RY*( 8) C 4 0.00026 1.26081 115. RY*( 9) C 4 0.00017 1.21506 116. RY*( 10) C 4 0.00011 1.57677 117. RY*( 11) C 4 0.00007 1.84927 118. RY*( 12) C 4 0.00004 2.59030 119. RY*( 13) C 4 0.00002 1.83730 120. RY*( 14) C 4 0.00001 3.60157 121. RY*( 15) C 4 0.00000 20.03491 122. RY*( 16) C 4 0.00001 1.56603 123. RY*( 17) C 4 0.00000 0.74810 124. RY*( 18) C 4 0.00000 2.98891 125. RY*( 19) C 4 0.00000 2.77180 126. RY*( 20) C 4 0.00001 2.83695 127. RY*( 21) C 4 0.00000 2.98703 128. RY*( 22) C 4 0.00000 3.55208 129. RY*( 1) C 5 0.00612 1.22871 130. RY*( 2) C 5 0.00227 1.32620 131. RY*( 3) C 5 0.00089 1.71266 132. RY*( 4) C 5 0.00068 1.46333 133. RY*( 5) C 5 0.00057 0.69622 134. RY*( 6) C 5 0.00040 2.51262 135. RY*( 7) C 5 0.00022 1.82872 136. RY*( 8) C 5 0.00013 1.35819 137. RY*( 9) C 5 0.00006 3.28089 138. RY*( 10) C 5 0.00004 3.30657 139. RY*( 11) C 5 0.00005 1.97775 140. RY*( 12) C 5 0.00002 1.16812 141. RY*( 13) C 5 0.00001 1.69950 142. RY*( 14) C 5 0.00001 2.44589 143. RY*( 15) C 5 0.00000 18.41656 144. RY*( 16) C 5 0.00001 2.72540 145. RY*( 17) C 5 0.00000 2.91653 146. RY*( 18) C 5 0.00000 1.39300 147. RY*( 19) C 5 0.00000 2.78185 148. RY*( 20) C 5 0.00000 0.46740 149. RY*( 21) C 5 0.00000 3.27811 150. RY*( 22) C 5 0.00000 3.41999 151. RY*( 1) C 6 0.00584 1.28557 152. RY*( 2) C 6 0.00221 1.33429 153. RY*( 3) C 6 0.00081 0.50782 154. RY*( 4) C 6 0.00071 1.46165 155. RY*( 5) C 6 0.00058 2.07978 156. RY*( 6) C 6 0.00034 2.81378 157. RY*( 7) C 6 0.00022 2.44116 158. RY*( 8) C 6 0.00013 1.84343 159. RY*( 9) C 6 0.00010 1.27034 160. RY*( 10) C 6 0.00008 1.42286 161. RY*( 11) C 6 0.00005 2.25403 162. RY*( 12) C 6 0.00001 0.89050 163. RY*( 13) C 6 0.00000 19.93122 164. RY*( 14) C 6 0.00001 3.06593 165. RY*( 15) C 6 0.00001 2.69640 166. RY*( 16) C 6 0.00001 2.79815 167. RY*( 17) C 6 0.00000 1.88741 168. RY*( 18) C 6 0.00000 2.60767 169. RY*( 19) C 6 0.00000 2.29851 170. RY*( 20) C 6 0.00000 2.74065 171. RY*( 21) C 6 0.00000 0.44627 172. RY*( 22) C 6 0.00000 3.41633 173. RY*( 1) H 7 0.00044 1.15611 174. RY*( 2) H 7 0.00021 1.89171 175. RY*( 3) H 7 0.00017 2.13669 176. RY*( 4) H 7 0.00004 2.55652 177. RY*( 5) H 7 0.00004 2.56651 178. RY*( 1) H 8 0.00049 1.08321 179. RY*( 2) H 8 0.00020 1.88564 180. RY*( 3) H 8 0.00017 2.12681 181. RY*( 4) H 8 0.00005 2.52394 182. RY*( 5) H 8 0.00004 2.61798 183. RY*( 1) H 9 0.00082 1.12614 184. RY*( 2) H 9 0.00022 1.90313 185. RY*( 3) H 9 0.00021 2.07345 186. RY*( 4) H 9 0.00006 2.57297 187. RY*( 5) H 9 0.00003 2.61478 188. RY*( 1)Cl 10 0.00428 0.66774 189. RY*( 2)Cl 10 0.00232 0.68466 190. RY*( 3)Cl 10 0.00089 0.82311 191. RY*( 4)Cl 10 0.00061 0.69750 192. RY*( 5)Cl 10 0.00025 0.58091 193. RY*( 6)Cl 10 0.00016 0.66913 194. RY*( 7)Cl 10 0.00010 0.60866 195. RY*( 8)Cl 10 0.00008 0.58159 196. RY*( 9)Cl 10 0.00002 2.01133 197. RY*( 10)Cl 10 0.00003 1.39187 198. RY*( 11)Cl 10 0.00001 2.32380 199. RY*( 12)Cl 10 0.00001 2.10136 200. RY*( 13)Cl 10 0.00000 16.62424 201. RY*( 14)Cl 10 0.00000 2.67224 202. RY*( 15)Cl 10 0.00000 2.50540 203. RY*( 16)Cl 10 0.00000 25.45556 204. RY*( 17)Cl 10 0.00000 25.19483 205. RY*( 18)Cl 10 0.00000 2.56469 206. RY*( 19)Cl 10 0.00000 0.72312 207. RY*( 20)Cl 10 0.00000 2.36687 208. RY*( 21)Cl 10 0.00000 207.87086 209. RY*( 22)Cl 10 0.00000 2.41889 210. RY*( 23)Cl 10 0.00000 1.00802 211. RY*( 24)Cl 10 0.00000 2.54031 212. RY*( 25)Cl 10 0.00000 25.44156 213. RY*( 26)Cl 10 0.00000 2.38042 214. RY*( 1) N 11 0.01569 1.04206 215. RY*( 2) N 11 0.00992 1.22205 216. RY*( 3) N 11 0.00721 1.80791 217. RY*( 4) N 11 0.00348 1.78866 218. RY*( 5) N 11 0.00330 2.17477 219. RY*( 6) N 11 0.00233 0.93553 220. RY*( 7) N 11 0.00058 1.74089 221. RY*( 8) N 11 0.00047 1.81757 222. RY*( 9) N 11 0.00021 1.34448 223. RY*( 10) N 11 0.00011 1.30513 224. RY*( 11) N 11 0.00006 2.06821 225. RY*( 12) N 11 0.00003 4.14899 226. RY*( 13) N 11 0.00003 1.23213 227. RY*( 14) N 11 0.00002 4.06508 228. RY*( 15) N 11 0.00002 1.53720 229. RY*( 16) N 11 0.00000 4.47812 230. RY*( 17) N 11 0.00000 34.37251 231. RY*( 18) N 11 0.00000 4.67349 232. RY*( 19) N 11 0.00000 3.98558 233. RY*( 20) N 11 0.00001 4.48479 234. RY*( 21) N 11 0.00000 3.82995 235. RY*( 22) N 11 0.00000 3.92976 236. RY*( 1) O 12 0.00319 0.74261 237. RY*( 2) O 12 0.00162 0.90107 238. RY*( 3) O 12 0.00066 0.97658 239. RY*( 4) O 12 0.00025 1.63397 240. RY*( 5) O 12 0.00016 1.40271 241. RY*( 6) O 12 0.00013 1.53779 242. RY*( 7) O 12 0.00007 1.48962 243. RY*( 8) O 12 0.00006 2.56822 244. RY*( 9) O 12 0.00002 2.75487 245. RY*( 10) O 12 0.00003 1.66813 246. RY*( 11) O 12 0.00001 1.80747 247. RY*( 12) O 12 0.00000 4.08819 248. RY*( 13) O 12 0.00001 3.79538 249. RY*( 14) O 12 0.00000 6.57166 250. RY*( 15) O 12 0.00000 4.91006 251. RY*( 16) O 12 0.00000 6.60253 252. RY*( 17) O 12 0.00001 1.80989 253. RY*( 18) O 12 0.00000 6.71286 254. RY*( 19) O 12 0.00000 49.39094 255. RY*( 20) O 12 0.00000 6.55647 256. RY*( 21) O 12 0.00000 1.75915 257. RY*( 22) O 12 0.00000 6.66190 258. RY*( 1) O 13 0.00323 0.74741 259. RY*( 2) O 13 0.00196 0.91587 260. RY*( 3) O 13 0.00067 1.01369 261. RY*( 4) O 13 0.00022 1.76332 262. RY*( 5) O 13 0.00016 1.21532 263. RY*( 6) O 13 0.00012 1.81235 264. RY*( 7) O 13 0.00006 2.09134 265. RY*( 8) O 13 0.00004 3.12083 266. RY*( 9) O 13 0.00003 1.30578 267. RY*( 10) O 13 0.00002 1.80587 268. RY*( 11) O 13 0.00000 49.44986 269. RY*( 12) O 13 0.00000 4.49322 270. RY*( 13) O 13 0.00001 0.87294 271. RY*( 14) O 13 0.00000 6.71442 272. RY*( 15) O 13 0.00000 4.17071 273. RY*( 16) O 13 0.00000 6.40466 274. RY*( 17) O 13 0.00001 1.83595 275. RY*( 18) O 13 0.00000 6.73856 276. RY*( 19) O 13 0.00000 5.00556 277. RY*( 20) O 13 0.00000 6.46820 278. RY*( 21) O 13 0.00000 1.87959 279. RY*( 22) O 13 0.00000 6.59969 280. RY*( 1) H 14 0.00086 1.25032 281. RY*( 2) H 14 0.00018 1.90272 282. RY*( 3) H 14 0.00018 1.93362 283. RY*( 4) H 14 0.00004 2.63444 284. RY*( 5) H 14 0.00004 2.62099 285. BD*( 1) C 1 - C 2 0.02173 0.51509 286. BD*( 1) C 1 - C 6 0.01482 0.54220 287. BD*( 2) C 1 - C 6 0.30381 -0.00375 295(v),290(v),153(g) 288. BD*( 1) C 1 - H 14 0.01296 0.40269 289. BD*( 1) C 2 - C 3 0.03807 0.50598 290. BD*( 2) C 2 - C 3 0.44399 -0.03043 287(v),295(v),302(v),87(g) 65(g),188(v),110(v),300(v) 301(v) 291. BD*( 1) C 2 - N 11 0.10240 0.24212 293(v),288(v),222(g),292(v) 286(v) 292. BD*( 1) C 3 - C 4 0.02554 0.51601 293. BD*( 1) C 3 -Cl 10 0.02831 0.12423 294. BD*( 1) C 4 - C 5 0.01691 0.53753 295. BD*( 2) C 4 - C 5 0.30747 -0.00502 287(v),290(v),110(g),133(g) 296. BD*( 1) C 4 - H 9 0.01331 0.39896 297. BD*( 1) C 5 - C 6 0.01563 0.53523 298. BD*( 1) C 5 - H 8 0.01313 0.40333 299. BD*( 1) C 6 - H 7 0.01351 0.40484 300. BD*( 1) N 11 - O 12 0.06879 0.38970 301. BD*( 1) N 11 - O 13 0.06584 0.39442 302. BD*( 2) N 11 - O 13 0.59425 -0.14404 38(v),290(v),301(g),216(g) 259(g),237(v) ------------------------------- Total Lewis 77.73556 ( 97.1695%) Valence non-Lewis 2.10047 ( 2.6256%) Rydberg non-Lewis 0.16397 ( 0.2050%) ------------------------------- 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 ortho-chloronitrobenzene\\0,1\C\C,1,1.39039021 4\C,2,1.395367066,1,120.8604408\C,3,1.391633316,2,118.7172499,1,0.6990 626,0\C,4,1.388086999,3,120.4653987,2,0.74572552,0\C,1,1.38528838,2,11 9.9625419,3,-1.77186358,0\H,6,1.082221725,1,119.8784427,2,-178.9211129 ,0\H,5,1.08294209,6,120.2642427,1,179.5400051,0\H,4,1.081646937,5,120. 7269451,6,178.5147825,0\Cl,3,1.741047912,4,118.1021977,5,177.9941358,0 \N,2,1.474048383,1,116.6087101,6,177.9288902,0\O,11,1.225368507,2,116. 6664486,1,40.30743818,0\O,11,1.220775421,2,117.9039627,1,-137.9718107, 0\H,1,1.081327583,2,118.5255308,3,178.5234737,0\\Version=ES64L-G16RevC .01\State=1-A\HF=-896.4989079\RMSD=2.514e-09\Dipole=1.5219125,0.038027 1,-1.2618484\Quadrupole=-1.7348981,-2.3394851,4.0743832,-0.6015792,0.4 137764,-1.4558437\PG=C01 [X(C6H4Cl1N1O2)]\\@ The archive entry for this job was punched. ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 5 minutes 33.9 seconds. Elapsed time: 0 days 0 hours 5 minutes 35.1 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 17 12:56:39 2024.