Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/225165/Gau-2194173.inp" -scrdir="/scratch/webmo-1704971/225165/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2194174. 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 16-Feb-2025 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent =Acetonitrile) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,70=2201,72=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------------------- C7H7Cl benzyl chloride (acetonitrile) ------------------------------------- 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 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 Cl 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.49138 B2 1.39739 B3 1.39073 B4 1.39299 B5 1.39299 B6 1.39739 B7 1.08416 B8 1.08325 B9 1.08329 B10 1.08325 B11 1.08416 B12 1.85701 B13 1.08539 B14 1.08539 A1 120.44463 A2 120.47971 A3 120.03591 A4 119.86072 A5 119.10773 A6 119.60699 A7 119.85868 A8 120.06933 A9 120.10501 A10 119.91306 A11 111.72832 A12 112.76171 A13 112.76171 D1 -179.51788 D2 0.00751 D3 0.13237 D4 -0.14572 D5 -179.67929 D6 -179.77749 D7 179.84778 D8 -179.63704 D9 -179.81696 D10 -90.31814 D11 26.82622 D12 152.5375 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 1.491379 3 6 0 1.204717 0.000000 2.199444 4 6 0 1.205590 -0.010085 3.590142 5 6 0 0.000114 -0.020446 4.288092 6 6 0 -1.205403 -0.023472 3.590142 7 6 0 -1.204642 -0.013378 2.199444 8 1 0 -2.144036 -0.018758 1.658220 9 1 0 -2.145095 -0.037458 4.128847 10 1 0 0.000171 -0.030795 5.371329 11 1 0 2.145379 -0.013635 4.128847 12 1 0 2.144112 0.005053 1.658220 13 17 0 -0.009578 1.725038 -0.687475 14 1 0 0.893151 -0.451676 -0.419938 15 1 0 -0.888080 -0.461567 -0.419938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491379 0.000000 3 C 2.507767 1.397390 0.000000 4 C 3.787171 2.420403 1.390734 0.000000 5 C 4.288140 2.796787 2.411210 1.392987 0.000000 6 C 3.787171 2.420403 2.782673 2.411030 1.392987 7 C 2.507767 1.397390 2.409396 2.782673 2.411210 8 H 2.710523 2.150599 3.392259 3.866832 3.393170 9 H 4.652979 3.399864 3.865907 3.393824 2.151178 10 H 5.371417 3.880072 3.393041 2.150835 1.083287 11 H 4.652979 3.399864 2.146538 1.083245 2.151178 12 H 2.710523 2.150599 1.084165 2.147877 3.393170 13 Cl 1.857006 2.779074 3.575552 4.773394 5.272862 14 H 1.085393 2.157513 2.676238 4.046401 4.811342 15 H 1.085393 2.157513 3.384376 4.546210 4.811342 6 7 8 9 10 6 C 0.000000 7 C 1.390734 0.000000 8 H 2.147877 1.084165 0.000000 9 H 1.083245 2.146538 2.470698 0.000000 10 H 2.150835 3.393041 4.287767 2.479107 0.000000 11 H 3.393824 3.865907 4.950061 4.290540 2.479107 12 H 3.866832 3.392259 4.288214 4.950061 4.287767 13 Cl 4.773394 3.575552 3.619256 5.555518 6.308102 14 H 4.546210 3.384376 3.705491 5.485796 5.874804 15 H 4.046401 2.676238 2.468247 4.738291 5.874804 11 12 13 14 15 11 H 0.000000 12 H 2.470698 0.000000 13 Cl 5.555518 3.619256 0.000000 14 H 4.738291 2.468247 2.371620 0.000000 15 H 5.485796 3.705491 2.371620 1.781258 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434847 -1.641894 -0.000000 2 6 0 -0.424027 -0.150554 -0.000000 3 6 0 -0.425579 0.557541 1.204698 4 6 0 -0.425579 1.948275 1.205515 5 6 0 -0.424183 2.646233 0.000000 6 6 0 -0.425579 1.948275 -1.205515 7 6 0 -0.425579 0.557541 -1.204698 8 1 0 -0.429669 0.016332 -2.144107 9 1 0 -0.430438 2.487030 -2.145270 10 1 0 -0.426673 3.729517 0.000000 11 1 0 -0.430438 2.487030 2.145270 12 1 0 -0.429669 0.016332 2.144107 13 17 0 1.285185 -2.341866 0.000000 14 1 0 -0.894510 -2.058508 0.890629 15 1 0 -0.894510 -2.058508 -0.890629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1773174 0.9774917 0.8777954 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 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 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 266 basis functions, 409 primitive gaussians, 282 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 388.7696155070 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.434847 -1.641894 -0.000000 2 C 2 1.9255 1.100 -0.424027 -0.150554 -0.000000 3 C 3 1.9255 1.100 -0.425579 0.557541 1.204698 4 C 4 1.9255 1.100 -0.425579 1.948275 1.205515 5 C 5 1.9255 1.100 -0.424183 2.646233 0.000000 6 C 6 1.9255 1.100 -0.425579 1.948275 -1.205515 7 C 7 1.9255 1.100 -0.425579 0.557541 -1.204698 8 H 8 1.4430 1.100 -0.429669 0.016332 -2.144107 9 H 9 1.4430 1.100 -0.430438 2.487030 -2.145270 10 H 10 1.4430 1.100 -0.426673 3.729517 0.000000 11 H 11 1.4430 1.100 -0.430438 2.487030 2.145270 12 H 12 1.4430 1.100 -0.429669 0.016332 2.144107 13 Cl 13 1.9735 1.100 1.285185 -2.341866 0.000000 14 H 14 1.4430 1.100 -0.894510 -2.058508 0.890629 15 H 15 1.4430 1.100 -0.894510 -2.058508 -0.890629 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 2.86D-06 NBF= 159 107 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 159 107 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5378763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1121 557. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 993 346. Error on total polarization charges = 0.01705 SCF Done: E(RB3LYP) = -731.274996838 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0032 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.54426 -10.23817 -10.19639 -10.18504 -10.18501 Alpha occ. eigenvalues -- -10.18389 -10.18309 -10.18289 -9.45831 -7.22249 Alpha occ. eigenvalues -- -7.21333 -7.21326 -0.88095 -0.84631 -0.77197 Alpha occ. eigenvalues -- -0.76020 -0.68328 -0.62076 -0.59716 -0.52707 Alpha occ. eigenvalues -- -0.48716 -0.47217 -0.43776 -0.43577 -0.42650 Alpha occ. eigenvalues -- -0.42500 -0.37468 -0.36563 -0.35577 -0.31073 Alpha occ. eigenvalues -- -0.30793 -0.26866 -0.26447 Alpha virt. eigenvalues -- -0.04704 -0.02558 -0.00006 0.01009 0.01991 Alpha virt. eigenvalues -- 0.02484 0.04309 0.04863 0.04863 0.05300 Alpha virt. eigenvalues -- 0.06999 0.07260 0.07409 0.07956 0.09192 Alpha virt. eigenvalues -- 0.10123 0.10736 0.10853 0.12701 0.13021 Alpha virt. eigenvalues -- 0.13746 0.13871 0.14732 0.15361 0.15706 Alpha virt. eigenvalues -- 0.16528 0.16906 0.17321 0.18463 0.19207 Alpha virt. eigenvalues -- 0.20009 0.20330 0.20473 0.21335 0.21779 Alpha virt. eigenvalues -- 0.22039 0.23076 0.23513 0.24477 0.24635 Alpha virt. eigenvalues -- 0.26927 0.27571 0.28310 0.30627 0.31764 Alpha virt. eigenvalues -- 0.32225 0.32672 0.32740 0.38809 0.39426 Alpha virt. eigenvalues -- 0.41309 0.42782 0.45090 0.45407 0.46244 Alpha virt. eigenvalues -- 0.46987 0.48970 0.50680 0.51230 0.51786 Alpha virt. eigenvalues -- 0.51885 0.52179 0.52776 0.54137 0.54460 Alpha virt. eigenvalues -- 0.55639 0.56904 0.58702 0.60331 0.61163 Alpha virt. eigenvalues -- 0.62906 0.63363 0.64074 0.64252 0.64628 Alpha virt. eigenvalues -- 0.64789 0.68070 0.69032 0.70047 0.70712 Alpha virt. eigenvalues -- 0.72013 0.73955 0.74951 0.76619 0.77276 Alpha virt. eigenvalues -- 0.78011 0.78791 0.80454 0.81279 0.81511 Alpha virt. eigenvalues -- 0.82758 0.82932 0.84309 0.87880 0.90163 Alpha virt. eigenvalues -- 0.90427 0.95526 0.98507 1.01987 1.02512 Alpha virt. eigenvalues -- 1.05680 1.09266 1.13311 1.14448 1.17987 Alpha virt. eigenvalues -- 1.20107 1.21324 1.22892 1.25739 1.28696 Alpha virt. eigenvalues -- 1.28914 1.29193 1.31120 1.32422 1.33774 Alpha virt. eigenvalues -- 1.35771 1.35778 1.38538 1.43392 1.48970 Alpha virt. eigenvalues -- 1.50087 1.54124 1.55421 1.57871 1.58619 Alpha virt. eigenvalues -- 1.60283 1.66138 1.67409 1.70637 1.74302 Alpha virt. eigenvalues -- 1.77609 1.84100 1.90788 1.94508 1.99089 Alpha virt. eigenvalues -- 2.08997 2.09607 2.15015 2.20602 2.24023 Alpha virt. eigenvalues -- 2.24233 2.30305 2.32479 2.32542 2.34739 Alpha virt. eigenvalues -- 2.35217 2.40120 2.42351 2.42588 2.46394 Alpha virt. eigenvalues -- 2.52104 2.58852 2.59805 2.62701 2.64330 Alpha virt. eigenvalues -- 2.65467 2.66730 2.72898 2.73972 2.75347 Alpha virt. eigenvalues -- 2.76745 2.82147 2.83303 2.83442 2.83639 Alpha virt. eigenvalues -- 2.86361 2.87443 2.93027 2.95619 3.01506 Alpha virt. eigenvalues -- 3.06374 3.08191 3.10280 3.13973 3.16112 Alpha virt. eigenvalues -- 3.16211 3.23139 3.25100 3.28220 3.29140 Alpha virt. eigenvalues -- 3.29347 3.29630 3.30370 3.34518 3.39314 Alpha virt. eigenvalues -- 3.41231 3.43535 3.46120 3.46764 3.49339 Alpha virt. eigenvalues -- 3.50640 3.51640 3.54267 3.57908 3.58848 Alpha virt. eigenvalues -- 3.59294 3.61977 3.64105 3.64504 3.69622 Alpha virt. eigenvalues -- 3.74260 3.74308 3.76351 3.81089 3.83433 Alpha virt. eigenvalues -- 3.86472 3.86964 3.91731 3.92589 3.94011 Alpha virt. eigenvalues -- 3.96391 4.07454 4.07780 4.19724 4.27077 Alpha virt. eigenvalues -- 4.52825 4.56944 4.65220 4.81559 4.87473 Alpha virt. eigenvalues -- 5.28619 9.79986 23.63219 23.88374 23.99308 Alpha virt. eigenvalues -- 24.03368 24.07966 24.08462 24.13720 25.96509 Alpha virt. eigenvalues -- 25.99456 26.90422 215.79962 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.54426 -10.23817 -10.19639 -10.18504 -10.18501 1 1 C 1S 0.00000 0.56305 -0.00204 0.00000 0.00013 2 2S -0.00000 0.46309 -0.00179 0.00000 0.00020 3 2PX 0.00001 0.00115 0.00001 0.00000 0.00008 4 2PY 0.00000 -0.00037 0.00028 0.00000 0.00006 5 2PZ 0.00000 0.00000 0.00000 0.00031 0.00000 6 3S -0.00005 0.02143 0.00117 0.00000 -0.00131 7 3PX 0.00000 -0.00244 -0.00019 0.00000 -0.00038 8 3PY -0.00004 0.00204 0.00079 0.00000 -0.00122 9 3PZ 0.00000 0.00000 0.00000 -0.00146 0.00000 10 4S 0.00018 -0.01339 0.00602 0.00000 0.00972 11 4PX 0.00026 -0.00229 0.00073 0.00000 -0.00166 12 4PY -0.00019 -0.00297 0.00076 0.00000 0.00410 13 4PZ 0.00000 0.00000 0.00000 -0.00151 0.00000 14 5S 0.00050 -0.02737 0.01145 0.00000 0.04762 15 5PX 0.00014 -0.00164 0.00340 0.00000 0.00194 16 5PY 0.00036 -0.00417 -0.00039 0.00000 0.00884 17 5PZ 0.00000 0.00000 0.00000 0.00051 0.00000 18 6D 0 -0.00001 0.00016 -0.00003 0.00000 0.00001 19 6D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 -0.00003 0.00000 21 6D+2 0.00001 -0.00040 -0.00014 0.00000 0.00031 22 6D-2 -0.00001 0.00026 0.00004 0.00000 -0.00001 23 7D 0 0.00001 0.00135 0.00041 0.00000 0.00156 24 7D+1 0.00000 0.00000 0.00000 0.00001 0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.00227 0.00000 26 7D+2 -0.00000 -0.00062 0.00080 0.00000 -0.00087 27 7D-2 -0.00000 0.00094 -0.00007 0.00000 0.00040 28 2 C 1S -0.00000 0.00204 0.56256 0.00000 -0.01905 29 2S 0.00000 0.00155 0.46285 0.00000 -0.01554 30 2PX 0.00000 -0.00004 -0.00000 0.00000 -0.00000 31 2PY -0.00001 -0.00057 -0.00053 0.00000 0.00050 32 2PZ 0.00000 0.00000 0.00000 0.00106 0.00000 33 3S 0.00002 0.00302 0.02344 0.00000 0.00037 34 3PX -0.00001 0.00005 0.00003 0.00000 -0.00003 35 3PY 0.00004 0.00134 0.00265 0.00000 -0.00141 36 3PZ 0.00000 0.00000 0.00000 -0.00384 0.00000 37 4S -0.00006 -0.00931 -0.00791 0.00000 0.00019 38 4PX 0.00001 0.00006 -0.00009 0.00000 0.00049 39 4PY -0.00037 -0.01085 0.00130 0.00000 0.01122 40 4PZ 0.00000 0.00000 0.00000 0.00401 0.00000 41 5S 0.00408 0.05853 0.06500 0.00000 -0.00620 42 5PX 0.00022 -0.00054 0.00088 0.00000 0.00002 43 5PY -0.00070 0.00119 0.01477 0.00000 0.03197 44 5PZ 0.00000 0.00000 0.00000 -0.00079 0.00000 45 6D 0 0.00000 -0.00021 0.00049 0.00000 0.00014 46 6D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00003 0.00000 48 6D+2 -0.00000 -0.00041 -0.00091 0.00000 0.00009 49 6D-2 0.00000 0.00004 -0.00002 0.00000 0.00003 50 7D 0 0.00000 0.00584 0.00358 0.00000 -0.00529 51 7D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 -0.00696 0.00000 53 7D+2 0.00003 0.00612 0.00318 0.00000 -0.00046 54 7D-2 0.00001 -0.00037 0.00009 0.00000 -0.00010 55 3 C 1S 0.00000 -0.00005 0.01357 0.39298 0.39273 56 2S -0.00000 0.00001 0.01124 0.32326 0.32318 57 2PX -0.00000 0.00001 -0.00001 -0.00000 -0.00000 58 2PY 0.00001 -0.00014 -0.00051 0.00002 0.00006 59 2PZ 0.00000 0.00001 -0.00060 0.00026 -0.00003 60 3S 0.00001 -0.00138 0.00086 0.01719 0.01535 61 3PX 0.00001 -0.00001 0.00003 0.00001 0.00001 62 3PY -0.00004 0.00069 0.00208 0.00002 -0.00020 63 3PZ -0.00001 0.00048 0.00229 -0.00245 0.00006 64 4S 0.00017 0.00582 -0.00082 -0.01139 -0.00665 65 4PX -0.00004 0.00036 -0.00017 -0.00001 -0.00012 66 4PY 0.00025 0.00083 0.00411 -0.00062 -0.00248 67 4PZ -0.00009 -0.00494 0.00080 0.00322 0.00733 68 5S -0.00060 -0.04504 -0.04252 0.01324 -0.01834 69 5PX -0.00019 0.00007 -0.00071 0.00013 -0.00019 70 5PY 0.00131 -0.00476 -0.00070 0.00267 -0.00169 71 5PZ 0.00076 0.00539 0.00674 -0.00436 0.00324 72 6D 0 -0.00000 -0.00009 -0.00008 0.00042 0.00038 73 6D+1 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 74 6D-1 0.00000 0.00004 -0.00003 0.00015 -0.00004 75 6D+2 -0.00000 0.00008 -0.00000 -0.00075 -0.00053 76 6D-2 -0.00001 -0.00000 -0.00001 0.00000 0.00001 77 7D 0 0.00002 0.00330 -0.00114 0.00150 -0.00136 78 7D+1 0.00001 -0.00014 0.00004 -0.00001 0.00003 79 7D-1 -0.00004 -0.00449 -0.00618 0.00032 0.00084 80 7D+2 0.00002 0.00047 0.00008 0.00199 -0.00152 81 7D-2 0.00002 0.00005 0.00006 0.00001 -0.00003 82 4 C 1S 0.00000 -0.00003 -0.00003 0.06312 0.06091 83 2S -0.00000 0.00000 0.00006 0.05186 0.05029 84 2PX 0.00000 0.00000 0.00000 -0.00000 -0.00000 85 2PY 0.00000 -0.00007 -0.00023 -0.00044 -0.00051 86 2PZ -0.00000 -0.00014 -0.00013 0.00013 -0.00003 87 3S 0.00001 0.00002 -0.00091 0.00434 0.00146 88 3PX -0.00001 -0.00002 -0.00002 0.00000 0.00001 89 3PY -0.00001 0.00031 0.00170 0.00104 0.00211 90 3PZ 0.00001 0.00071 0.00097 -0.00112 0.00050 91 4S -0.00020 0.00423 0.00241 0.00558 -0.00071 92 4PX 0.00001 -0.00018 0.00005 0.00001 0.00002 93 4PY 0.00006 -0.00078 0.00269 0.00073 0.00072 94 4PZ -0.00000 -0.00096 0.00010 -0.00423 -0.00339 95 5S -0.00029 0.03633 0.00299 -0.02123 0.00582 96 5PX 0.00012 0.00009 0.00033 -0.00009 0.00013 97 5PY 0.00055 -0.00535 -0.00244 -0.00256 -0.00057 98 5PZ -0.00062 -0.00386 0.00181 0.00354 -0.00123 99 6D 0 -0.00000 0.00004 0.00002 0.00011 0.00011 100 6D+1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 101 6D-1 -0.00000 -0.00004 0.00006 -0.00012 -0.00001 102 6D+2 -0.00000 0.00009 0.00020 -0.00010 -0.00002 103 6D-2 0.00000 -0.00001 0.00000 -0.00000 -0.00000 104 7D 0 -0.00001 -0.00079 0.00127 0.00229 0.00230 105 7D+1 -0.00000 0.00006 -0.00002 -0.00000 0.00000 106 7D-1 -0.00002 -0.00225 -0.00274 -0.00007 0.00136 107 7D+2 -0.00001 -0.00077 -0.00038 0.00190 0.00229 108 7D-2 0.00000 0.00007 0.00001 0.00001 -0.00002 109 5 C 1S -0.00000 -0.00000 -0.00070 0.00000 0.02339 110 2S 0.00000 -0.00000 -0.00041 0.00000 0.01934 111 2PX 0.00000 -0.00000 0.00000 0.00000 -0.00000 112 2PY 0.00000 0.00005 -0.00010 0.00000 -0.00030 113 2PZ 0.00000 0.00000 0.00000 0.00036 0.00000 114 3S -0.00001 -0.00002 -0.00183 0.00000 0.00006 115 3PX -0.00000 0.00000 -0.00000 0.00000 0.00001 116 3PY -0.00000 -0.00026 0.00114 0.00000 0.00202 117 3PZ 0.00000 0.00000 0.00000 -0.00196 0.00000 118 4S 0.00001 -0.00652 -0.00710 0.00000 -0.00165 119 4PX -0.00000 0.00014 -0.00004 0.00000 -0.00000 120 4PY -0.00007 0.00289 0.00088 0.00000 0.00319 121 4PZ 0.00000 0.00000 0.00000 -0.00452 0.00000 122 5S -0.00243 -0.02373 0.01161 0.00000 -0.01341 123 5PX -0.00010 -0.00005 -0.00029 0.00000 -0.00011 124 5PY 0.00018 0.00476 -0.00179 0.00000 0.00383 125 5PZ 0.00000 0.00000 0.00000 0.00856 0.00000 126 6D 0 0.00000 0.00002 -0.00006 0.00000 -0.00018 127 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14D+1 0.00124 252 14D-1 0.00000 0.00014 253 14D+2 0.00000 0.00000 0.00205 254 14D-2 0.00000 0.00000 0.00000 0.00212 255 14 H 1S 0.00010 0.00000 0.00006 -0.00001 0.08332 256 2S 0.00067 0.00002 0.00037 -0.00006 0.08246 257 3S 0.00021 0.00000 -0.00001 -0.00001 0.01006 258 4PX 0.00003 0.00000 0.00004 0.00001 0.00000 259 4PY -0.00001 0.00000 0.00000 0.00000 0.00000 260 4PZ 0.00000 0.00000 0.00002 -0.00000 0.00000 261 15 H 1S 0.00010 0.00000 0.00006 -0.00001 -0.00001 262 2S 0.00067 0.00002 0.00037 -0.00006 -0.00067 263 3S 0.00021 0.00000 -0.00001 -0.00001 -0.00209 264 4PX 0.00003 0.00000 0.00004 0.00001 -0.00000 265 4PY -0.00001 0.00000 0.00000 0.00000 0.00000 266 4PZ 0.00000 0.00000 0.00002 -0.00000 0.00004 256 257 258 259 260 256 2S 0.16532 257 3S 0.03228 0.01992 258 4PX 0.00000 0.00000 0.00050 259 4PY 0.00000 0.00000 -0.00000 0.00055 260 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00112 261 15 H 1S -0.00067 -0.00209 -0.00000 0.00000 0.00004 262 2S -0.00506 -0.00782 -0.00000 0.00000 0.00032 263 3S -0.00782 -0.00175 -0.00000 0.00000 -0.00014 264 4PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 265 4PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 266 4PZ 0.00032 -0.00014 0.00000 0.00000 0.00007 261 262 263 264 265 261 15 H 1S 0.08332 262 2S 0.08246 0.16532 263 3S 0.01006 0.03228 0.01992 264 4PX 0.00000 0.00000 0.00000 0.00050 265 4PY 0.00000 0.00000 0.00000 -0.00000 0.00055 266 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 266 266 4PZ 0.00112 Gross orbital populations: 1 1 1 C 1S 1.10349 2 2S 0.88509 3 2PX 0.15618 4 2PY 0.22202 5 2PZ 0.24586 6 3S 0.77488 7 3PX 0.40102 8 3PY 0.51028 9 3PZ 0.52946 10 4S 0.45461 11 4PX 0.23341 12 4PY 0.20438 13 4PZ 0.30915 14 5S 0.19374 15 5PX -0.02679 16 5PY 0.05030 17 5PZ 0.04840 18 6D 0 0.00287 19 6D+1 0.00261 20 6D-1 0.00240 21 6D+2 0.00353 22 6D-2 0.00245 23 7D 0 0.00991 24 7D+1 0.01569 25 7D-1 0.01892 26 7D+2 0.02377 27 7D-2 0.04001 28 2 C 1S 1.10328 29 2S 0.88516 30 2PX 0.17748 31 2PY 0.22508 32 2PZ 0.24618 33 3S 0.77550 34 3PX 0.43708 35 3PY 0.52309 36 3PZ 0.53867 37 4S 0.30605 38 4PX 0.30487 39 4PY 0.09776 40 4PZ 0.12914 41 5S -0.81751 42 5PX -0.02767 43 5PY -0.14766 44 5PZ -0.36533 45 6D 0 0.00511 46 6D+1 0.00185 47 6D-1 0.00653 48 6D+2 0.00255 49 6D-2 0.00121 50 7D 0 0.02773 51 7D+1 0.02953 52 7D-1 0.03366 53 7D+2 0.01714 54 7D-2 0.01735 55 3 C 1S 1.10328 56 2S 0.88509 57 2PX 0.17084 58 2PY 0.24413 59 2PZ 0.23750 60 3S 0.77979 61 3PX 0.41682 62 3PY 0.53093 63 3PZ 0.51624 64 4S 0.41280 65 4PX 0.34886 66 4PY 0.16704 67 4PZ 0.22530 68 5S 0.25206 69 5PX 0.04172 70 5PY 0.11351 71 5PZ 0.03633 72 6D 0 0.00416 73 6D+1 0.00097 74 6D-1 0.00559 75 6D+2 0.00283 76 6D-2 0.00160 77 7D 0 0.01182 78 7D+1 0.01070 79 7D-1 0.02833 80 7D+2 0.00791 81 7D-2 0.02119 82 4 C 1S 1.10326 83 2S 0.88521 84 2PX 0.17006 85 2PY 0.24284 86 2PZ 0.24002 87 3S 0.77877 88 3PX 0.41725 89 3PY 0.52673 90 3PZ 0.51846 91 4S 0.38121 92 4PX 0.34682 93 4PY 0.16978 94 4PZ 0.20094 95 5S 0.10505 96 5PX 0.01936 97 5PY 0.01213 98 5PZ -0.00968 99 6D 0 0.00442 100 6D+1 0.00099 101 6D-1 0.00545 102 6D+2 0.00287 103 6D-2 0.00159 104 7D 0 0.01192 105 7D+1 0.01012 106 7D-1 0.02110 107 7D+2 0.00773 108 7D-2 0.02002 109 5 C 1S 1.10327 110 2S 0.88522 111 2PX 0.16870 112 2PY 0.23848 113 2PZ 0.24481 114 3S 0.77985 115 3PX 0.41401 116 3PY 0.51401 117 3PZ 0.53245 118 4S 0.38058 119 4PX 0.34374 120 4PY 0.21805 121 4PZ 0.15373 122 5S 0.00815 123 5PX 0.02344 124 5PY 0.01445 125 5PZ -0.01865 126 6D 0 0.00489 127 6D+1 0.00185 128 6D-1 0.00565 129 6D+2 0.00219 130 6D-2 0.00072 131 7D 0 0.02154 132 7D+1 0.02484 133 7D-1 0.01272 134 7D+2 0.00708 135 7D-2 0.00514 136 6 C 1S 1.10326 137 2S 0.88521 138 2PX 0.17006 139 2PY 0.24284 140 2PZ 0.24002 141 3S 0.77877 142 3PX 0.41725 143 3PY 0.52673 144 3PZ 0.51846 145 4S 0.38121 146 4PX 0.34682 147 4PY 0.16978 148 4PZ 0.20094 149 5S 0.10505 150 5PX 0.01936 151 5PY 0.01213 152 5PZ -0.00968 153 6D 0 0.00442 154 6D+1 0.00099 155 6D-1 0.00545 156 6D+2 0.00287 157 6D-2 0.00159 158 7D 0 0.01192 159 7D+1 0.01012 160 7D-1 0.02110 161 7D+2 0.00773 162 7D-2 0.02002 163 7 C 1S 1.10328 164 2S 0.88509 165 2PX 0.17084 166 2PY 0.24413 167 2PZ 0.23750 168 3S 0.77979 169 3PX 0.41682 170 3PY 0.53093 171 3PZ 0.51624 172 4S 0.41280 173 4PX 0.34886 174 4PY 0.16704 175 4PZ 0.22530 176 5S 0.25206 177 5PX 0.04172 178 5PY 0.11351 179 5PZ 0.03633 180 6D 0 0.00416 181 6D+1 0.00097 182 6D-1 0.00559 183 6D+2 0.00283 184 6D-2 0.00160 185 7D 0 0.01182 186 7D+1 0.01070 187 7D-1 0.02833 188 7D+2 0.00791 189 7D-2 0.02119 190 8 H 1S 0.27955 191 2S 0.51553 192 3S 0.06864 193 4PX 0.00598 194 4PY 0.00704 195 4PZ 0.01457 196 9 H 1S 0.27998 197 2S 0.51729 198 3S 0.06598 199 4PX 0.00607 200 4PY 0.00701 201 4PZ 0.01446 202 10 H 1S 0.27997 203 2S 0.51682 204 3S 0.06685 205 4PX 0.00600 206 4PY 0.01809 207 4PZ 0.00340 208 11 H 1S 0.27998 209 2S 0.51729 210 3S 0.06598 211 4PX 0.00607 212 4PY 0.00701 213 4PZ 0.01446 214 12 H 1S 0.27955 215 2S 0.51553 216 3S 0.06864 217 4PX 0.00598 218 4PY 0.00704 219 4PZ 0.01457 220 13 Cl 1S 0.77727 221 2S 1.18772 222 3S 0.89250 223 4S 1.09076 224 5S 1.01039 225 6S 1.04393 226 7S 0.02587 227 7PX -0.02740 228 7PY -0.00379 229 7PZ -0.02722 230 8PX 1.55138 231 8PY 1.54440 232 8PZ 1.54297 233 9PX 0.41400 234 9PY 0.42682 235 9PZ 0.42946 236 10PX 0.30969 237 10PY 0.38448 238 10PZ 0.39975 239 11PX 0.80860 240 11PY 1.01291 241 11PZ 1.05515 242 12PX 0.28885 243 12PY 0.53140 244 12PZ 0.57173 245 13D 0 0.00083 246 13D+1 0.00077 247 13D-1 0.00009 248 13D+2 0.00161 249 13D-2 0.00163 250 14D 0 0.00565 251 14D+1 0.00875 252 14D-1 0.00086 253 14D+2 0.01220 254 14D-2 0.01195 255 14 H 1S 0.28013 256 2S 0.48679 257 3S 0.04402 258 4PX 0.00631 259 4PY 0.00659 260 4PZ 0.01260 261 15 H 1S 0.28013 262 2S 0.48679 263 3S 0.04402 264 4PX 0.00631 265 4PY 0.00659 266 4PZ 0.01260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.947556 -1.202635 0.534832 -0.394378 0.137532 -0.394378 2 C -1.202635 12.110219 -1.981100 0.201063 -1.343087 0.201063 3 C 0.534832 -1.981100 12.325226 0.289687 0.437526 -1.346561 4 C -0.394378 0.201063 0.289687 6.410314 0.148977 0.637736 5 C 0.137532 -1.343087 0.437526 0.148977 5.708056 0.148977 6 C -0.394378 0.201063 -1.346561 0.637736 0.148977 6.410314 7 C 0.534832 -1.981100 -4.546335 -1.346561 0.437526 0.289687 8 H 0.004382 -0.069315 0.048692 -0.013967 0.026101 -0.078931 9 H 0.001333 0.021594 -0.009728 0.025268 -0.073685 0.452388 10 H 0.001261 -0.008275 0.039167 -0.092685 0.457035 -0.092685 11 H 0.001333 0.021594 -0.074592 0.452388 -0.073685 0.025268 12 H 0.004382 -0.069315 0.421496 -0.078931 0.026101 -0.013967 13 Cl 0.264556 -1.152018 0.417160 -0.010130 0.047231 -0.010130 14 H 0.488511 -0.107428 -0.095316 -0.028274 0.003146 -0.006086 15 H 0.488511 -0.107428 0.117205 -0.006086 0.003146 -0.028274 7 8 9 10 11 12 1 C 0.534832 0.004382 0.001333 0.001261 0.001333 0.004382 2 C -1.981100 -0.069315 0.021594 -0.008275 0.021594 -0.069315 3 C -4.546335 0.048692 -0.009728 0.039167 -0.074592 0.421496 4 C -1.346561 -0.013967 0.025268 -0.092685 0.452388 -0.078931 5 C 0.437526 0.026101 -0.073685 0.457035 -0.073685 0.026101 6 C 0.289687 -0.078931 0.452388 -0.092685 0.025268 -0.013967 7 C 12.325226 0.421496 -0.074592 0.039167 -0.009728 0.048692 8 H 0.421496 0.553137 -0.005473 -0.000357 0.000089 -0.000330 9 H -0.074592 -0.005473 0.558734 -0.004984 -0.000349 0.000089 10 H 0.039167 -0.000357 -0.004984 0.558931 -0.004984 -0.000357 11 H -0.009728 0.000089 -0.000349 -0.004984 0.558734 -0.005473 12 H 0.048692 -0.000330 0.000089 -0.000357 -0.005473 0.553137 13 Cl 0.417160 0.001674 0.000193 -0.000112 0.000193 0.001674 14 H 0.117205 0.000058 0.000021 -0.000004 -0.000026 0.004048 15 H -0.095316 0.004048 -0.000026 -0.000004 0.000021 0.000058 13 14 15 1 C 0.264556 0.488511 0.488511 2 C -1.152018 -0.107428 -0.107428 3 C 0.417160 -0.095316 0.117205 4 C -0.010130 -0.028274 -0.006086 5 C 0.047231 0.003146 0.003146 6 C -0.010130 -0.006086 -0.028274 7 C 0.417160 0.117205 -0.095316 8 H 0.001674 0.000058 0.004048 9 H 0.000193 0.000021 -0.000026 10 H -0.000112 -0.000004 -0.000004 11 H 0.000193 -0.000026 0.000021 12 H 0.001674 0.004048 0.000058 13 Cl 17.373037 -0.032273 -0.032273 14 H -0.032273 0.520334 -0.027490 15 H -0.032273 -0.027490 0.520334 Mulliken charges: 1 1 C -0.417630 2 C 1.466168 3 C -0.577359 4 C -0.194419 5 C -0.090897 6 C -0.194419 7 C -0.577359 8 H 0.108695 9 H 0.109218 10 H 0.108885 11 H 0.109218 12 H 0.108695 13 Cl -0.285943 14 H 0.163574 15 H 0.163574 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090482 2 C 1.466168 3 C -0.468664 4 C -0.085201 5 C 0.017988 6 C -0.085201 7 C -0.468664 13 Cl -0.285943 Electronic spatial extent (au): = 1294.0309 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5002 Y= 1.7005 Z= 0.0000 Tot= 3.0237 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5594 YY= -53.2142 ZZ= -49.0463 XY= 4.8977 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6195 YY= 0.7258 ZZ= 4.8937 XY= 4.8977 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.5224 YYY= 22.5694 ZZZ= -0.0000 XYY= -12.0849 XXY= -7.8387 XXZ= -0.0000 XZZ= -2.7259 YZZ= 2.0334 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.9537 YYYY= -1163.5564 ZZZZ= -293.5454 XXXY= 163.7164 XXXZ= -0.0000 YYYX= 175.0359 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -254.4476 XXZZ= -102.2485 YYZZ= -235.0534 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 54.5078 N-N= 3.887696155070D+02 E-N=-2.500168458806D+03 KE= 7.289531404410D+02 Symmetry A' KE= 6.005147125460D+02 Symmetry A" KE= 1.284384278950D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.544262 137.005445 2 O -10.238170 15.958791 3 O -10.196389 15.952842 4 O -10.185038 15.950575 5 O -10.185009 15.952355 6 O -10.183894 15.950332 7 O -10.183093 15.953394 8 O -10.182895 15.955737 9 O -9.458305 21.497051 10 O -7.222485 20.535230 11 O -7.213332 20.550818 12 O -7.213261 20.550895 13 O -0.880952 1.639786 14 O -0.846310 2.284391 15 O -0.771973 1.973339 16 O -0.760199 1.612318 17 O -0.683285 1.848799 18 O -0.620759 1.450738 19 O -0.597158 1.510412 20 O -0.527069 1.048815 21 O -0.487163 1.282050 22 O -0.472171 1.346451 23 O -0.437761 1.353774 24 O -0.435766 1.271962 25 O -0.426502 1.677246 26 O -0.424998 1.346722 27 O -0.374682 1.140473 28 O -0.365628 1.543189 29 O -0.355766 1.432906 30 O -0.310727 2.228237 31 O -0.307928 2.232976 32 O -0.268662 1.134678 33 O -0.264469 1.303843 34 V -0.047045 1.589840 35 V -0.025585 1.242315 36 V -0.000056 0.494638 37 V 0.010092 0.801570 38 V 0.019909 0.375262 39 V 0.024837 0.278015 40 V 0.043089 0.315629 41 V 0.048631 0.531150 42 V 0.048633 0.294233 43 V 0.052996 0.356492 44 V 0.069986 0.382940 45 V 0.072600 0.601431 46 V 0.074090 0.319413 47 V 0.079560 0.299448 48 V 0.091921 0.381002 49 V 0.101229 0.346436 50 V 0.107356 0.389703 51 V 0.108531 0.349363 52 V 0.127012 0.303212 53 V 0.130206 0.855487 54 V 0.137459 0.369819 55 V 0.138713 0.514034 56 V 0.147322 0.578310 57 V 0.153613 0.663501 58 V 0.157063 0.394071 59 V 0.165282 0.524612 60 V 0.169059 0.469253 61 V 0.173207 0.484022 62 V 0.184633 0.803782 63 V 0.192074 0.867417 64 V 0.200089 0.650131 65 V 0.203303 0.584631 66 V 0.204733 0.564410 67 V 0.213352 0.669881 68 V 0.217791 0.788341 69 V 0.220389 0.577948 70 V 0.230758 0.703915 71 V 0.235132 0.964903 72 V 0.244769 0.430973 73 V 0.246347 0.834891 74 V 0.269267 1.193156 75 V 0.275712 0.476300 76 V 0.283096 0.842189 77 V 0.306274 0.768695 78 V 0.317644 1.360065 79 V 0.322251 1.427638 80 V 0.326723 1.265351 81 V 0.327403 1.473881 82 V 0.388092 1.257685 83 V 0.394263 1.200296 84 V 0.413089 1.166243 85 V 0.427825 1.400507 86 V 0.450898 1.386788 87 V 0.454072 1.393823 88 V 0.462437 1.354566 89 V 0.469870 2.001787 90 V 0.489701 1.673797 91 V 0.506805 1.414929 92 V 0.512304 1.372272 93 V 0.517858 1.487507 94 V 0.518848 1.559992 95 V 0.521793 1.488405 96 V 0.527755 1.498095 97 V 0.541371 1.425050 98 V 0.544598 1.493760 99 V 0.556393 1.520138 100 V 0.569040 1.505697 101 V 0.587021 1.463659 102 V 0.603307 1.543807 103 V 0.611626 1.565569 104 V 0.629062 1.831275 105 V 0.633633 1.552782 106 V 0.640739 1.746369 107 V 0.642519 1.616899 108 V 0.646280 1.684528 109 V 0.647891 1.617221 110 V 0.680701 1.758882 111 V 0.690318 1.660333 112 V 0.700468 1.912211 113 V 0.707116 2.316980 114 V 0.720134 1.686024 115 V 0.739548 1.935325 116 V 0.749508 1.527968 117 V 0.766190 1.660668 118 V 0.772756 2.283785 119 V 0.780110 2.218178 120 V 0.787909 1.658560 121 V 0.804544 1.718663 122 V 0.812787 1.646427 123 V 0.815106 1.658808 124 V 0.827583 1.687505 125 V 0.829325 1.850659 126 V 0.843087 1.764626 127 V 0.878801 1.908245 128 V 0.901631 2.280814 129 V 0.904273 1.752264 130 V 0.955265 1.714504 131 V 0.985069 1.637477 132 V 1.019875 2.175012 133 V 1.025115 1.695290 134 V 1.056797 1.763342 135 V 1.092659 1.665291 136 V 1.133109 2.533230 137 V 1.144481 1.791648 138 V 1.179872 1.852692 139 V 1.201071 2.490064 140 V 1.213239 2.188718 141 V 1.228923 1.941921 142 V 1.257393 2.554903 143 V 1.286962 2.501694 144 V 1.289136 2.619377 145 V 1.291926 2.064505 146 V 1.311197 2.606078 147 V 1.324216 2.496935 148 V 1.337744 2.554362 149 V 1.357710 2.299962 150 V 1.357778 2.179781 151 V 1.385378 2.593726 152 V 1.433920 2.664208 153 V 1.489701 2.462540 154 V 1.500871 2.484832 155 V 1.541241 2.797103 156 V 1.554214 2.638838 157 V 1.578711 2.588515 158 V 1.586194 2.739734 159 V 1.602826 2.197156 160 V 1.661378 2.554677 161 V 1.674092 2.414856 162 V 1.706366 2.776195 163 V 1.743023 3.290671 164 V 1.776093 2.617984 165 V 1.841000 2.859218 166 V 1.907876 2.722840 167 V 1.945075 3.109198 168 V 1.990892 2.699679 169 V 2.089966 3.106351 170 V 2.096066 4.248826 171 V 2.150146 3.110701 172 V 2.206017 3.989262 173 V 2.240230 3.951540 174 V 2.242332 4.581095 175 V 2.303054 4.831876 176 V 2.324794 5.686973 177 V 2.325418 3.875447 178 V 2.347394 5.750065 179 V 2.352170 6.753496 180 V 2.401201 7.097628 181 V 2.423513 5.013447 182 V 2.425884 5.422614 183 V 2.463942 4.836175 184 V 2.521045 5.444278 185 V 2.588524 4.298839 186 V 2.598052 5.030640 187 V 2.627009 5.586195 188 V 2.643304 5.547666 189 V 2.654673 4.627313 190 V 2.667300 3.616485 191 V 2.728983 4.243955 192 V 2.739718 4.146577 193 V 2.753470 4.121805 194 V 2.767455 4.104538 195 V 2.821469 5.263508 196 V 2.833026 6.075012 197 V 2.834422 6.191932 198 V 2.836392 4.705198 199 V 2.863611 4.782100 200 V 2.874427 6.198066 201 V 2.930267 5.774436 202 V 2.956186 5.125068 203 V 3.015060 5.319399 204 V 3.063736 5.252182 205 V 3.081907 5.372597 206 V 3.102801 5.954174 207 V 3.139728 5.234266 208 V 3.161119 5.102167 209 V 3.162115 5.260435 210 V 3.231388 5.842277 211 V 3.251002 5.364889 212 V 3.282203 5.008220 213 V 3.291404 5.052635 214 V 3.293472 5.304978 215 V 3.296301 5.115835 216 V 3.303703 6.209692 217 V 3.345184 5.463259 218 V 3.393140 5.440255 219 V 3.412305 6.421815 220 V 3.435353 5.877849 221 V 3.461199 6.020928 222 V 3.467635 6.167570 223 V 3.493393 5.799818 224 V 3.506405 5.791190 225 V 3.516398 5.493342 226 V 3.542672 6.363171 227 V 3.579078 5.347403 228 V 3.588485 5.315186 229 V 3.592936 6.590240 230 V 3.619772 5.840189 231 V 3.641050 5.521676 232 V 3.645045 5.566554 233 V 3.696219 5.473812 234 V 3.742602 6.196060 235 V 3.743085 6.322404 236 V 3.763508 5.545414 237 V 3.810885 6.052052 238 V 3.834333 5.981275 239 V 3.864724 6.196419 240 V 3.869637 5.871706 241 V 3.917309 6.332423 242 V 3.925893 6.162557 243 V 3.940105 6.196677 244 V 3.963907 5.921336 245 V 4.074543 6.070572 246 V 4.077802 5.897765 247 V 4.197242 6.390729 248 V 4.270767 6.551636 249 V 4.528248 6.805624 250 V 4.569444 7.018263 251 V 4.652203 7.139091 252 V 4.815591 7.664153 253 V 4.874735 7.857925 254 V 5.286187 8.330010 255 V 9.799856 37.264283 256 V 23.632192 60.266858 257 V 23.883745 60.301518 258 V 23.993083 60.351520 259 V 24.033676 60.375518 260 V 24.079664 60.435138 261 V 24.084623 60.422554 262 V 24.137196 60.391238 263 V 25.965086 44.292765 264 V 25.994560 44.370950 265 V 26.904224 46.475002 266 V 215.799617 553.152868 Total kinetic energy from orbitals= 7.289531404410D+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: C7H7Cl benzyl chloride (acetonitrile) Storage needed: 213542 in NPA, 284082 in NBO ( 104856325 available) GSVD: LWork= 29292 too small for GESVD, short by 52358 words or 52358 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99898 -10.10853 2 C 1 S Val( 2S) 1.08890 -0.31094 3 C 1 S Ryd( 3S) 0.00128 0.56265 4 C 1 S Ryd( 4S) 0.00044 0.91785 5 C 1 S Ryd( 5S) 0.00001 23.38556 6 C 1 px Val( 2p) 0.90238 -0.16278 7 C 1 px Ryd( 3p) 0.00108 0.51330 8 C 1 px Ryd( 4p) 0.00111 0.51699 9 C 1 px Ryd( 5p) 0.00011 2.73146 10 C 1 py Val( 2p) 1.06908 -0.12623 11 C 1 py Ryd( 3p) 0.00298 0.45711 12 C 1 py Ryd( 4p) 0.00051 0.60646 13 C 1 py Ryd( 5p) 0.00022 3.23955 14 C 1 pz Val( 2p) 1.23856 -0.12831 15 C 1 pz Ryd( 4p) 0.00536 0.59766 16 C 1 pz Ryd( 3p) 0.00029 0.51902 17 C 1 pz Ryd( 5p) 0.00014 3.21828 18 C 1 dxy Ryd( 3d) 0.00194 1.12519 19 C 1 dxy Ryd( 4d) 0.00012 3.22959 20 C 1 dxz Ryd( 3d) 0.00225 1.20274 21 C 1 dxz Ryd( 4d) 0.00014 3.32657 22 C 1 dyz Ryd( 3d) 0.00097 1.25687 23 C 1 dyz Ryd( 4d) 0.00016 3.42715 24 C 1 dx2y2 Ryd( 3d) 0.00274 1.41876 25 C 1 dx2y2 Ryd( 4d) 0.00008 3.52087 26 C 1 dz2 Ryd( 3d) 0.00251 1.29997 27 C 1 dz2 Ryd( 4d) 0.00009 3.41186 28 C 2 S Cor( 1S) 1.99899 -10.04752 29 C 2 S Val( 2S) 0.88620 -0.15445 30 C 2 S Ryd( 3S) 0.00067 1.07538 31 C 2 S Ryd( 4S) 0.00029 1.50178 32 C 2 S Ryd( 5S) 0.00001 21.21158 33 C 2 px Val( 2p) 1.02415 -0.11785 34 C 2 px Ryd( 4p) 0.00259 0.54404 35 C 2 px Ryd( 3p) 0.00037 0.50169 36 C 2 px Ryd( 5p) 0.00006 2.69564 37 C 2 py Val( 2p) 1.06265 -0.08386 38 C 2 py Ryd( 4p) 0.00602 1.13916 39 C 2 py Ryd( 3p) 0.00062 0.67715 40 C 2 py Ryd( 5p) 0.00016 3.49234 41 C 2 pz Val( 2p) 1.09767 -0.07438 42 C 2 pz Ryd( 4p) 0.00343 0.91201 43 C 2 pz Ryd( 3p) 0.00057 0.63318 44 C 2 pz Ryd( 5p) 0.00020 3.58329 45 C 2 dxy Ryd( 3d) 0.00034 1.09578 46 C 2 dxy Ryd( 4d) 0.00016 3.49845 47 C 2 dxz Ryd( 3d) 0.00007 1.14280 48 C 2 dxz Ryd( 4d) 0.00031 3.45984 49 C 2 dyz Ryd( 3d) 0.00074 1.85923 50 C 2 dyz Ryd( 4d) 0.00091 3.76247 51 C 2 dx2y2 Ryd( 3d) 0.00094 1.53743 52 C 2 dx2y2 Ryd( 4d) 0.00023 3.63684 53 C 2 dz2 Ryd( 3d) 0.00120 2.15644 54 C 2 dz2 Ryd( 4d) 0.00068 3.59602 55 C 3 S Cor( 1S) 1.99904 -10.03466 56 C 3 S Val( 2S) 0.94295 -0.16659 57 C 3 S Ryd( 4S) 0.00148 0.93267 58 C 3 S Ryd( 3S) 0.00016 0.76073 59 C 3 S Ryd( 5S) 0.00001 21.88666 60 C 3 px Val( 2p) 0.98269 -0.11761 61 C 3 px Ryd( 4p) 0.00116 0.51908 62 C 3 px Ryd( 3p) 0.00046 0.33779 63 C 3 px Ryd( 5p) 0.00003 2.78828 64 C 3 py Val( 2p) 1.09685 -0.06199 65 C 3 py Ryd( 4p) 0.00507 0.98614 66 C 3 py Ryd( 3p) 0.00046 0.46859 67 C 3 py Ryd( 5p) 0.00017 3.47148 68 C 3 pz Val( 2p) 1.14583 -0.06169 69 C 3 pz Ryd( 4p) 0.00557 1.00299 70 C 3 pz Ryd( 3p) 0.00033 0.42957 71 C 3 pz Ryd( 5p) 0.00011 3.44039 72 C 3 dxy Ryd( 3d) 0.00024 1.39707 73 C 3 dxy Ryd( 4d) 0.00013 3.02688 74 C 3 dxz Ryd( 3d) 0.00032 1.36234 75 C 3 dxz Ryd( 4d) 0.00005 2.99743 76 C 3 dyz Ryd( 3d) 0.00085 2.10517 77 C 3 dyz Ryd( 4d) 0.00082 3.59289 78 C 3 dx2y2 Ryd( 3d) 0.00122 2.03930 79 C 3 dx2y2 Ryd( 4d) 0.00009 3.39774 80 C 3 dz2 Ryd( 3d) 0.00096 1.88482 81 C 3 dz2 Ryd( 4d) 0.00035 3.48966 82 C 4 S Cor( 1S) 1.99915 -10.03615 83 C 4 S Val( 2S) 0.95331 -0.17447 84 C 4 S Ryd( 4S) 0.00131 1.22871 85 C 4 S Ryd( 3S) 0.00013 1.13987 86 C 4 S Ryd( 5S) 0.00000 21.05267 87 C 4 px Val( 2p) 0.99199 -0.11680 88 C 4 px Ryd( 4p) 0.00112 0.50770 89 C 4 px Ryd( 3p) 0.00031 0.31620 90 C 4 px Ryd( 5p) 0.00002 2.74536 91 C 4 py Val( 2p) 1.08850 -0.05655 92 C 4 py Ryd( 4p) 0.00511 0.89038 93 C 4 py Ryd( 3p) 0.00035 0.46996 94 C 4 py Ryd( 5p) 0.00018 3.39732 95 C 4 pz Val( 2p) 1.15090 -0.06181 96 C 4 pz Ryd( 4p) 0.00661 1.03686 97 C 4 pz Ryd( 3p) 0.00025 0.37039 98 C 4 pz Ryd( 5p) 0.00010 3.43307 99 C 4 dxy Ryd( 3d) 0.00022 1.45739 100 C 4 dxy Ryd( 4d) 0.00012 2.97981 101 C 4 dxz Ryd( 3d) 0.00031 1.39964 102 C 4 dxz Ryd( 4d) 0.00006 2.91983 103 C 4 dyz Ryd( 3d) 0.00077 2.21143 104 C 4 dyz Ryd( 4d) 0.00071 3.54305 105 C 4 dx2y2 Ryd( 3d) 0.00126 2.08007 106 C 4 dx2y2 Ryd( 4d) 0.00015 3.32514 107 C 4 dz2 Ryd( 3d) 0.00087 1.92253 108 C 4 dz2 Ryd( 4d) 0.00044 3.42376 109 C 5 S Cor( 1S) 1.99915 -10.03688 110 C 5 S Val( 2S) 0.95563 -0.17560 111 C 5 S Ryd( 4S) 0.00124 1.01527 112 C 5 S Ryd( 3S) 0.00011 1.00341 113 C 5 S Ryd( 5S) 0.00001 21.54533 114 C 5 px Val( 2p) 0.98494 -0.11678 115 C 5 px Ryd( 4p) 0.00120 0.50539 116 C 5 px Ryd( 3p) 0.00031 0.31282 117 C 5 px Ryd( 5p) 0.00002 2.74257 118 C 5 py Val( 2p) 1.17756 -0.06157 119 C 5 py Ryd( 4p) 0.00681 1.08215 120 C 5 py Ryd( 3p) 0.00026 0.39193 121 C 5 py Ryd( 5p) 0.00005 3.44961 122 C 5 pz Val( 2p) 1.06124 -0.05616 123 C 5 pz Ryd( 4p) 0.00464 0.78649 124 C 5 pz Ryd( 3p) 0.00050 0.48987 125 C 5 pz Ryd( 5p) 0.00021 3.40268 126 C 5 dxy Ryd( 3d) 0.00037 1.43236 127 C 5 dxy Ryd( 4d) 0.00004 2.83197 128 C 5 dxz Ryd( 3d) 0.00018 1.53532 129 C 5 dxz Ryd( 4d) 0.00013 2.94082 130 C 5 dyz Ryd( 3d) 0.00081 2.09890 131 C 5 dyz Ryd( 4d) 0.00038 3.42991 132 C 5 dx2y2 Ryd( 3d) 0.00101 1.73126 133 C 5 dx2y2 Ryd( 4d) 0.00034 3.22251 134 C 5 dz2 Ryd( 3d) 0.00107 2.47398 135 C 5 dz2 Ryd( 4d) 0.00057 3.47080 136 C 6 S Cor( 1S) 1.99915 -10.03615 137 C 6 S Val( 2S) 0.95331 -0.17447 138 C 6 S Ryd( 4S) 0.00131 1.22871 139 C 6 S Ryd( 3S) 0.00013 1.13987 140 C 6 S Ryd( 5S) 0.00000 21.05267 141 C 6 px Val( 2p) 0.99199 -0.11680 142 C 6 px Ryd( 4p) 0.00112 0.50770 143 C 6 px Ryd( 3p) 0.00031 0.31620 144 C 6 px Ryd( 5p) 0.00002 2.74536 145 C 6 py Val( 2p) 1.08850 -0.05655 146 C 6 py Ryd( 4p) 0.00511 0.89038 147 C 6 py Ryd( 3p) 0.00035 0.46996 148 C 6 py Ryd( 5p) 0.00018 3.39732 149 C 6 pz Val( 2p) 1.15090 -0.06181 150 C 6 pz Ryd( 4p) 0.00661 1.03686 151 C 6 pz Ryd( 3p) 0.00025 0.37039 152 C 6 pz Ryd( 5p) 0.00010 3.43307 153 C 6 dxy Ryd( 3d) 0.00022 1.45739 154 C 6 dxy Ryd( 4d) 0.00012 2.97981 155 C 6 dxz Ryd( 3d) 0.00031 1.39964 156 C 6 dxz Ryd( 4d) 0.00006 2.91983 157 C 6 dyz Ryd( 3d) 0.00077 2.21143 158 C 6 dyz Ryd( 4d) 0.00071 3.54305 159 C 6 dx2y2 Ryd( 3d) 0.00126 2.08007 160 C 6 dx2y2 Ryd( 4d) 0.00015 3.32514 161 C 6 dz2 Ryd( 3d) 0.00087 1.92253 162 C 6 dz2 Ryd( 4d) 0.00044 3.42376 163 C 7 S Cor( 1S) 1.99904 -10.03466 164 C 7 S Val( 2S) 0.94295 -0.16659 165 C 7 S Ryd( 4S) 0.00148 0.93267 166 C 7 S Ryd( 3S) 0.00016 0.76073 167 C 7 S Ryd( 5S) 0.00001 21.88666 168 C 7 px Val( 2p) 0.98269 -0.11761 169 C 7 px Ryd( 4p) 0.00116 0.51908 170 C 7 px Ryd( 3p) 0.00046 0.33779 171 C 7 px Ryd( 5p) 0.00003 2.78828 172 C 7 py Val( 2p) 1.09685 -0.06199 173 C 7 py Ryd( 4p) 0.00507 0.98614 174 C 7 py Ryd( 3p) 0.00046 0.46859 175 C 7 py Ryd( 5p) 0.00017 3.47148 176 C 7 pz Val( 2p) 1.14583 -0.06169 177 C 7 pz Ryd( 4p) 0.00557 1.00299 178 C 7 pz Ryd( 3p) 0.00033 0.42957 179 C 7 pz Ryd( 5p) 0.00011 3.44039 180 C 7 dxy Ryd( 3d) 0.00024 1.39707 181 C 7 dxy Ryd( 4d) 0.00013 3.02688 182 C 7 dxz Ryd( 3d) 0.00032 1.36234 183 C 7 dxz Ryd( 4d) 0.00005 2.99743 184 C 7 dyz Ryd( 3d) 0.00085 2.10517 185 C 7 dyz Ryd( 4d) 0.00082 3.59289 186 C 7 dx2y2 Ryd( 3d) 0.00122 2.03930 187 C 7 dx2y2 Ryd( 4d) 0.00009 3.39774 188 C 7 dz2 Ryd( 3d) 0.00096 1.88482 189 C 7 dz2 Ryd( 4d) 0.00035 3.48966 190 H 8 S Val( 1S) 0.78209 0.04813 191 H 8 S Ryd( 2S) 0.00078 1.27857 192 H 8 S Ryd( 3S) 0.00013 1.77463 193 H 8 px Ryd( 2p) 0.00018 1.93756 194 H 8 py Ryd( 2p) 0.00014 2.65721 195 H 8 pz Ryd( 2p) 0.00034 2.83019 196 H 9 S Val( 1S) 0.78246 0.05064 197 H 9 S Ryd( 2S) 0.00055 1.05709 198 H 9 S Ryd( 3S) 0.00016 1.98413 199 H 9 px Ryd( 2p) 0.00019 1.91662 200 H 9 py Ryd( 2p) 0.00013 2.64356 201 H 9 pz Ryd( 2p) 0.00032 2.80125 202 H 10 S Val( 1S) 0.78323 0.05151 203 H 10 S Ryd( 2S) 0.00040 1.04053 204 H 10 S Ryd( 3S) 0.00016 2.00418 205 H 10 px Ryd( 2p) 0.00019 1.91458 206 H 10 py Ryd( 2p) 0.00040 2.88938 207 H 10 pz Ryd( 2p) 0.00005 2.54722 208 H 11 S Val( 1S) 0.78246 0.05064 209 H 11 S Ryd( 2S) 0.00055 1.05709 210 H 11 S Ryd( 3S) 0.00016 1.98413 211 H 11 px Ryd( 2p) 0.00019 1.91662 212 H 11 py Ryd( 2p) 0.00013 2.64356 213 H 11 pz Ryd( 2p) 0.00032 2.80125 214 H 12 S Val( 1S) 0.78209 0.04813 215 H 12 S Ryd( 2S) 0.00078 1.27857 216 H 12 S Ryd( 3S) 0.00013 1.77463 217 H 12 px Ryd( 2p) 0.00018 1.93756 218 H 12 py Ryd( 2p) 0.00014 2.65721 219 H 12 pz Ryd( 2p) 0.00034 2.83019 220 Cl 13 S Cor( 1S) 2.00000 -100.35784 221 Cl 13 S Cor( 2S) 1.99983 -10.38189 222 Cl 13 S Val( 3S) 1.88166 -0.97617 223 Cl 13 S Ryd( 4S) 0.00157 1.06684 224 Cl 13 S Ryd( 5S) 0.00043 1.20605 225 Cl 13 S Ryd( 6S) 0.00000 16.51404 226 Cl 13 S Ryd( 7S) 0.00000 208.40821 227 Cl 13 px Cor( 2p) 1.99996 -7.21600 228 Cl 13 px Val( 3p) 1.37373 -0.28034 229 Cl 13 px Ryd( 4p) 0.00234 0.40096 230 Cl 13 px Ryd( 5p) 0.00030 0.49391 231 Cl 13 px Ryd( 6p) 0.00000 6.10747 232 Cl 13 px Ryd( 7p) 0.00000 22.41594 233 Cl 13 py Cor( 2p) 1.99999 -7.21051 234 Cl 13 py Val( 3p) 1.87949 -0.31358 235 Cl 13 py Ryd( 4p) 0.00126 0.42386 236 Cl 13 py Ryd( 5p) 0.00009 0.52365 237 Cl 13 py Ryd( 6p) 0.00000 5.43539 238 Cl 13 py Ryd( 7p) 0.00000 22.64487 239 Cl 13 pz Cor( 2p) 1.99999 -7.20933 240 Cl 13 pz Val( 3p) 1.98168 -0.31954 241 Cl 13 pz Ryd( 4p) 0.00101 0.38546 242 Cl 13 pz Ryd( 5p) 0.00016 0.54652 243 Cl 13 pz Ryd( 6p) 0.00000 5.11607 244 Cl 13 pz Ryd( 7p) 0.00000 22.72214 245 Cl 13 dxy Ryd( 3d) 0.00274 0.90693 246 Cl 13 dxy Ryd( 4d) 0.00001 2.54639 247 Cl 13 dxz Ryd( 3d) 0.00148 0.80384 248 Cl 13 dxz Ryd( 4d) 0.00000 2.54638 249 Cl 13 dyz Ryd( 3d) 0.00014 0.65036 250 Cl 13 dyz Ryd( 4d) 0.00001 2.36542 251 Cl 13 dx2y2 Ryd( 3d) 0.00266 0.97920 252 Cl 13 dx2y2 Ryd( 4d) 0.00002 2.59113 253 Cl 13 dz2 Ryd( 3d) 0.00140 0.74892 254 Cl 13 dz2 Ryd( 4d) 0.00001 2.41966 255 H 14 S Val( 1S) 0.77524 0.02572 256 H 14 S Ryd( 2S) 0.00104 0.66215 257 H 14 S Ryd( 3S) 0.00014 2.20383 258 H 14 px Ryd( 2p) 0.00017 2.14814 259 H 14 py Ryd( 2p) 0.00014 2.24325 260 H 14 pz Ryd( 2p) 0.00024 2.53452 261 H 15 S Val( 1S) 0.77524 0.02572 262 H 15 S Ryd( 2S) 0.00104 0.66215 263 H 15 S Ryd( 3S) 0.00014 2.20383 264 H 15 px Ryd( 2p) 0.00017 2.14814 265 H 15 py Ryd( 2p) 0.00014 2.24325 266 H 15 pz Ryd( 2p) 0.00024 2.53452 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.32243 1.99898 4.29892 0.02453 6.32243 C 2 -0.09022 1.99899 4.07067 0.02056 6.09022 C 3 -0.18738 1.99904 4.16832 0.02002 6.18738 C 4 -0.20427 1.99915 4.18469 0.02042 6.20427 C 5 -0.19875 1.99915 4.17937 0.02023 6.19875 C 6 -0.20427 1.99915 4.18469 0.02042 6.20427 C 7 -0.18738 1.99904 4.16832 0.02002 6.18738 H 8 0.21633 0.00000 0.78209 0.00157 0.78367 H 9 0.21618 0.00000 0.78246 0.00136 0.78382 H 10 0.21558 0.00000 0.78323 0.00119 0.78442 H 11 0.21618 0.00000 0.78246 0.00136 0.78382 H 12 0.21633 0.00000 0.78209 0.00157 0.78367 Cl 13 -0.13198 9.99977 7.11656 0.01566 17.13198 H 14 0.22304 0.00000 0.77524 0.00172 0.77696 H 15 0.22304 0.00000 0.77524 0.00172 0.77696 ======================================================================= * Total * -0.00000 23.99328 41.83437 0.17235 66.00000 Natural Population -------------------------------------------------------- Core 23.99328 ( 99.9720% of 24) Valence 41.83437 ( 99.6056% of 42) Natural Minimal Basis 65.82765 ( 99.7389% of 66) Natural Rydberg Basis 0.17235 ( 0.2611% of 66) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.21)3d( 0.01)4p( 0.01) C 2 [core]2S( 0.89)2p( 3.18)4p( 0.01) C 3 [core]2S( 0.94)2p( 3.23)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 5 [core]2S( 0.96)2p( 3.22)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 7 [core]2S( 0.94)2p( 3.23)4p( 0.01) H 8 1S( 0.78) H 9 1S( 0.78) H 10 1S( 0.78) H 11 1S( 0.78) H 12 1S( 0.78) Cl 13 [core]3S( 1.88)3p( 5.23)3d( 0.01) H 14 1S( 0.78) H 15 1S( 0.78) 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 62.65317 3.34683 12 15 0 6 3 3 0.45 2(2) 1.90 62.65317 3.34683 12 15 0 6 3 3 0.45 3(1) 1.80 62.65317 3.34683 12 15 0 6 3 3 0.45 4(2) 1.80 62.65317 3.34683 12 15 0 6 3 3 0.45 5(1) 1.70 62.65317 3.34683 12 15 0 6 3 3 0.45 6(2) 1.70 62.65317 3.34683 12 15 0 6 3 3 0.45 7(1) 1.60 63.98602 2.01398 12 17 0 4 1 3 0.43 8(2) 1.60 64.59920 1.40080 12 18 0 3 0 3 0.45 9(3) 1.60 63.98602 2.01398 12 17 0 4 1 3 0.43 10(4) 1.60 64.59920 1.40080 12 18 0 3 0 3 0.45 11(5) 1.60 63.98602 2.01398 12 17 0 4 1 3 0.43 12(6) 1.60 64.59920 1.40080 12 18 0 3 0 3 0.45 13(7) 1.60 63.98602 2.01398 12 17 0 4 1 3 0.43 14(8) 1.60 64.59920 1.40080 12 18 0 3 0 3 0.45 15(9) 1.60 63.98602 2.01398 12 17 0 4 1 3 0.43 16(1) 1.50 64.59920 1.40080 12 18 0 3 0 3 0.45 17(2) 1.50 63.98602 2.01398 12 17 0 4 1 3 0.43 18(3) 1.50 64.59920 1.40080 12 18 0 3 0 3 0.45 19(4) 1.50 63.98602 2.01398 12 17 0 4 1 3 0.43 20(5) 1.50 64.59920 1.40080 12 18 0 3 0 3 0.45 21(6) 1.50 63.98602 2.01398 12 17 0 4 1 3 0.43 22(7) 1.50 64.59920 1.40080 12 18 0 3 0 3 0.45 23(8) 1.50 63.98602 2.01398 12 17 0 4 1 3 0.43 24(9) 1.50 64.59920 1.40080 12 18 0 3 0 3 0.45 25(1) 1.60 64.59920 1.40080 12 18 0 3 0 3 0.45 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 -------------------------------------------------------- Core 23.99329 ( 99.972% of 24) Valence Lewis 40.60591 ( 96.681% of 42) ================== ============================ Total Lewis 64.59920 ( 97.878% of 66) ----------------------------------------------------- Valence non-Lewis 1.29276 ( 1.959% of 66) Rydberg non-Lewis 0.10805 ( 0.164% of 66) ================== ============================ Total non-Lewis 1.40080 ( 2.122% of 66) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98343) BD ( 1) C 1 - C 2 ( 49.64%) 0.7046* C 1 s( 33.46%)p 1.98( 66.39%)d 0.00( 0.15%) 0.0003 0.5783 -0.0113 0.0081 0.0007 0.0413 0.0098 -0.0010 0.0007 0.8136 -0.0057 -0.0078 0.0058 0.0000 0.0000 0.0000 -0.0000 0.0081 -0.0023 0.0000 -0.0000 0.0000 -0.0000 -0.0304 -0.0054 -0.0217 0.0007 ( 50.36%) 0.7096* C 2 s( 30.76%)p 2.25( 69.19%)d 0.00( 0.05%) -0.0000 0.5546 -0.0016 -0.0012 -0.0009 0.0062 0.0040 -0.0012 0.0004 -0.8317 0.0012 0.0096 0.0028 -0.0000 -0.0000 0.0000 0.0000 0.0014 -0.0008 0.0000 0.0000 0.0000 -0.0000 -0.0146 -0.0117 0.0034 -0.0107 2. (1.98185) BD ( 1) C 1 -Cl 13 ( 42.09%) 0.6488* C 1 s( 16.30%)p 5.11( 83.36%)d 0.02( 0.33%) 0.0000 0.4028 -0.0246 -0.0127 -0.0006 0.8506 -0.0102 -0.0291 -0.0068 -0.3287 0.0319 0.0056 0.0067 -0.0000 -0.0000 -0.0000 0.0000 -0.0304 0.0025 -0.0000 0.0000 -0.0000 0.0000 0.0345 -0.0016 -0.0341 0.0062 ( 57.91%) 0.7610*Cl 13 s( 14.02%)p 6.10( 85.53%)d 0.03( 0.45%) 0.0000 0.0001 0.3728 0.0349 0.0029 0.0000 -0.0000 -0.0001 -0.8580 0.0373 0.0098 -0.0002 0.0001 0.0001 0.3427 -0.0125 -0.0023 0.0001 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0411 0.0007 0.0000 0.0000 -0.0000 0.0000 0.0408 0.0002 -0.0332 0.0004 3. (1.98461) BD ( 1) C 1 - H 14 ( 61.40%) 0.7836* C 1 s( 25.13%)p 2.97( 74.76%)d 0.00( 0.11%) -0.0001 0.5012 0.0131 0.0005 -0.0001 -0.3666 0.0042 -0.0050 -0.0012 -0.3370 0.0074 -0.0089 0.0011 0.7065 0.0164 0.0074 0.0028 0.0034 0.0053 -0.0181 -0.0058 -0.0146 -0.0044 -0.0007 0.0017 0.0209 0.0039 ( 38.60%) 0.6213* H 14 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0029 0.0001 0.0052 0.0067 -0.0145 4. (1.98461) BD ( 1) C 1 - H 15 ( 61.40%) 0.7836* C 1 s( 25.13%)p 2.97( 74.76%)d 0.00( 0.11%) -0.0001 0.5012 0.0131 0.0005 -0.0001 -0.3666 0.0042 -0.0050 -0.0012 -0.3370 0.0074 -0.0089 0.0011 -0.7065 -0.0164 -0.0074 -0.0028 0.0034 0.0053 0.0181 0.0058 0.0146 0.0044 -0.0007 0.0017 0.0209 0.0039 ( 38.60%) 0.6213* H 15 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0029 0.0001 0.0052 0.0067 0.0145 5. (1.97333) BD ( 1) C 2 - C 3 ( 51.00%) 0.7141* C 2 s( 34.57%)p 1.89( 65.37%)d 0.00( 0.07%) -0.0000 0.5879 -0.0002 0.0005 0.0003 0.0045 0.0002 -0.0000 0.0001 0.3922 0.0117 -0.0038 -0.0003 0.7067 -0.0126 -0.0059 0.0005 -0.0001 0.0002 0.0012 -0.0002 0.0099 0.0145 -0.0129 -0.0003 0.0098 0.0105 ( 49.00%) 0.7000* C 3 s( 35.65%)p 1.80( 64.24%)d 0.00( 0.11%) 0.0001 0.5970 -0.0047 0.0017 0.0011 0.0068 0.0013 0.0006 0.0003 -0.4248 0.0293 0.0041 0.0020 -0.6789 -0.0054 0.0133 -0.0024 -0.0003 0.0001 -0.0002 -0.0000 0.0127 0.0102 -0.0154 0.0044 0.0241 0.0011 6. (1.97334) BD ( 1) C 2 - C 7 ( 51.00%) 0.7141* C 2 s( 34.56%)p 1.89( 65.38%)d 0.00( 0.07%) -0.0000 0.5878 -0.0002 0.0005 0.0003 0.0105 0.0003 0.0001 0.0001 0.3922 0.0117 -0.0038 -0.0003 -0.7067 0.0126 0.0059 -0.0005 -0.0001 0.0002 -0.0012 0.0002 -0.0099 -0.0145 -0.0130 -0.0003 0.0098 0.0105 ( 49.00%) 0.7000* C 7 s( 35.64%)p 1.80( 64.24%)d 0.00( 0.11%) 0.0001 0.5970 -0.0047 0.0017 0.0011 0.0114 0.0014 0.0007 0.0003 -0.4248 0.0293 0.0041 0.0021 0.6788 0.0054 -0.0133 0.0024 -0.0003 0.0002 0.0002 0.0000 -0.0127 -0.0102 -0.0154 0.0044 0.0241 0.0011 7. (1.64591) BD ( 2) C 2 - C 7 ( 51.61%) 0.7184* C 2 s( 0.02%)p99.99( 99.96%)d 1.52( 0.02%) 0.0003 -0.0123 -0.0002 0.0009 0.0002 0.9995 0.0135 0.0165 0.0043 -0.0006 -0.0051 -0.0025 0.0001 0.0042 0.0002 -0.0000 -0.0000 0.0102 0.0069 -0.0031 -0.0074 -0.0000 0.0001 -0.0037 0.0003 -0.0015 0.0002 ( 48.39%) 0.6956* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0000 -0.0068 -0.0009 -0.0006 -0.0000 0.9995 0.0117 0.0171 0.0044 0.0036 -0.0011 -0.0001 0.0004 -0.0087 0.0008 -0.0010 0.0002 0.0008 -0.0014 0.0175 0.0048 -0.0005 0.0004 -0.0007 0.0005 0.0001 -0.0003 8. (1.97840) BD ( 1) C 3 - C 4 ( 50.29%) 0.7091* C 3 s( 35.78%)p 1.79( 64.11%)d 0.00( 0.11%) -0.0000 0.5979 -0.0183 0.0007 0.0003 -0.0001 -0.0004 -0.0004 -0.0000 0.7989 -0.0173 -0.0101 0.0001 0.0261 -0.0408 0.0056 -0.0012 0.0000 -0.0001 -0.0001 0.0001 -0.0059 0.0015 -0.0300 -0.0018 -0.0027 -0.0108 ( 49.71%) 0.7051* C 4 s( 35.65%)p 1.80( 64.24%)d 0.00( 0.11%) 0.0001 0.5970 -0.0123 -0.0008 0.0002 0.0002 0.0003 0.0000 0.0001 -0.7997 0.0185 -0.0121 -0.0013 0.0250 -0.0420 -0.0049 -0.0017 -0.0001 0.0001 -0.0000 0.0000 0.0053 -0.0016 -0.0312 -0.0011 -0.0027 -0.0112 9. (1.65941) BD ( 2) C 3 - C 4 ( 49.65%) 0.7046* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0028 -0.0002 -0.0004 0.0001 0.9995 0.0155 0.0180 0.0031 0.0020 -0.0006 0.0001 0.0003 0.0063 -0.0008 -0.0000 -0.0001 0.0111 0.0074 -0.0112 0.0000 0.0004 -0.0002 -0.0001 0.0000 0.0002 -0.0004 ( 50.35%) 0.7096* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0006 -0.0002 -0.0003 -0.0001 0.9995 0.0186 -0.0163 0.0024 0.0008 0.0001 -0.0002 0.0001 0.0042 0.0003 -0.0001 0.0002 -0.0130 -0.0057 -0.0110 -0.0004 0.0001 -0.0001 -0.0004 0.0003 0.0001 -0.0001 10. (1.97851) BD ( 1) C 3 - H 12 ( 60.88%) 0.7803* C 3 s( 28.44%)p 2.52( 71.52%)d 0.00( 0.04%) -0.0004 0.5329 0.0185 -0.0023 -0.0013 -0.0023 0.0001 0.0000 -0.0002 -0.4225 -0.0133 0.0009 0.0021 0.7324 0.0058 0.0011 -0.0021 -0.0000 0.0001 -0.0006 0.0002 -0.0125 -0.0097 -0.0053 0.0004 0.0105 0.0064 ( 39.12%) 0.6255* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0008 0.0000 0.0104 -0.0181 11. (1.97934) BD ( 1) C 4 - C 5 ( 50.08%) 0.7076* C 4 s( 35.66%)p 1.80( 64.23%)d 0.00( 0.11%) 0.0000 0.5970 -0.0129 0.0006 -0.0001 0.0022 0.0001 0.0000 0.0000 0.4242 -0.0457 0.0013 -0.0012 -0.6783 -0.0033 -0.0124 -0.0012 0.0000 0.0000 -0.0000 -0.0000 -0.0126 -0.0096 -0.0150 0.0056 0.0245 0.0008 ( 49.92%) 0.7066* C 5 s( 35.61%)p 1.81( 64.28%)d 0.00( 0.11%) 0.0000 0.5966 -0.0119 -0.0001 0.0003 0.0004 0.0001 0.0000 -0.0000 -0.3774 -0.0253 0.0102 -0.0018 0.7058 -0.0378 -0.0074 -0.0000 0.0001 -0.0000 -0.0001 0.0000 -0.0179 -0.0077 -0.0194 0.0077 0.0170 0.0028 12. (1.97921) BD ( 1) C 4 - H 11 ( 60.87%) 0.7802* C 4 s( 28.57%)p 2.50( 71.38%)d 0.00( 0.05%) -0.0004 0.5341 0.0208 -0.0000 -0.0000 -0.0038 -0.0001 -0.0001 -0.0000 0.4208 0.0071 -0.0010 -0.0009 0.7324 0.0141 -0.0016 -0.0018 -0.0001 -0.0001 -0.0002 -0.0000 0.0149 0.0082 -0.0014 -0.0013 0.0111 0.0064 ( 39.13%) 0.6256* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0010 0.0001 -0.0100 -0.0178 13. (1.97934) BD ( 1) C 5 - C 6 ( 49.92%) 0.7066* C 5 s( 35.61%)p 1.81( 64.28%)d 0.00( 0.11%) 0.0000 0.5966 -0.0119 -0.0001 0.0003 0.0012 0.0001 0.0000 0.0000 -0.3774 -0.0253 0.0102 -0.0018 -0.7058 0.0378 0.0074 0.0000 0.0001 -0.0000 0.0001 -0.0000 0.0179 0.0077 -0.0194 0.0077 0.0170 0.0028 ( 50.08%) 0.7076* C 6 s( 35.66%)p 1.80( 64.23%)d 0.00( 0.11%) 0.0000 0.5970 -0.0129 0.0006 -0.0001 0.0027 0.0001 0.0000 0.0000 0.4242 -0.0457 0.0013 -0.0012 0.6783 0.0033 0.0124 0.0012 -0.0000 0.0000 0.0001 0.0000 0.0126 0.0096 -0.0150 0.0056 0.0245 0.0008 14. (1.65145) BD ( 2) C 5 - C 6 ( 49.74%) 0.7052* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.9995 0.0199 0.0159 0.0024 0.0017 0.0001 -0.0002 0.0001 0.0006 -0.0001 0.0002 0.0000 -0.0166 -0.0023 -0.0057 -0.0048 -0.0000 0.0000 0.0002 -0.0001 -0.0000 -0.0000 ( 50.26%) 0.7090* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0003 -0.0002 0.0000 -0.0000 0.9995 0.0187 -0.0154 0.0023 -0.0003 0.0002 0.0004 0.0002 -0.0036 0.0000 -0.0000 0.0001 -0.0039 0.0030 0.0167 0.0050 0.0003 0.0000 0.0004 -0.0002 -0.0002 0.0000 15. (1.97934) BD ( 1) C 5 - H 10 ( 60.83%) 0.7800* C 5 s( 28.67%)p 2.49( 71.28%)d 0.00( 0.05%) -0.0004 0.5351 0.0196 0.0001 -0.0006 -0.0013 -0.0001 -0.0000 -0.0000 0.8442 0.0155 0.0016 -0.0021 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0147 -0.0083 -0.0117 -0.0059 ( 39.17%) 0.6258* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0010 0.0001 -0.0205 -0.0000 16. (1.97839) BD ( 1) C 6 - C 7 ( 49.71%) 0.7051* C 6 s( 35.65%)p 1.80( 64.24%)d 0.00( 0.11%) 0.0001 0.5970 -0.0123 -0.0008 0.0002 -0.0001 0.0002 0.0000 0.0001 -0.7997 0.0185 -0.0121 -0.0013 -0.0250 0.0420 0.0049 0.0017 -0.0001 0.0001 0.0000 -0.0000 -0.0053 0.0016 -0.0312 -0.0011 -0.0027 -0.0112 ( 50.29%) 0.7091* C 7 s( 35.78%)p 1.79( 64.11%)d 0.00( 0.11%) -0.0000 0.5979 -0.0183 0.0007 0.0003 0.0009 -0.0004 -0.0004 -0.0000 0.7990 -0.0173 -0.0101 0.0001 -0.0261 0.0408 -0.0056 0.0012 0.0000 -0.0001 0.0001 -0.0001 0.0059 -0.0015 -0.0300 -0.0018 -0.0027 -0.0108 17. (1.97921) BD ( 1) C 6 - H 9 ( 60.87%) 0.7802* C 6 s( 28.57%)p 2.50( 71.38%)d 0.00( 0.05%) 0.0004 -0.5341 -0.0208 0.0000 0.0000 0.0023 0.0001 0.0001 0.0000 -0.4208 -0.0071 0.0010 0.0009 0.7324 0.0141 -0.0016 -0.0018 0.0001 0.0001 -0.0002 -0.0000 0.0149 0.0082 0.0014 0.0013 -0.0111 -0.0064 ( 39.13%) 0.6256* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0010 -0.0001 0.0100 -0.0178 18. (1.97851) BD ( 1) C 7 - H 8 ( 60.88%) 0.7803* C 7 s( 28.43%)p 2.52( 71.52%)d 0.00( 0.04%) 0.0004 -0.5329 -0.0185 0.0023 0.0013 0.0012 -0.0001 -0.0000 0.0002 0.4225 0.0133 -0.0009 -0.0021 0.7325 0.0058 0.0011 -0.0021 0.0001 -0.0001 -0.0006 0.0002 -0.0125 -0.0097 0.0053 -0.0004 -0.0105 -0.0064 ( 39.12%) 0.6255* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0008 -0.0000 -0.0104 -0.0181 19. (1.99898) 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 -0.0003 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 20. (1.99899) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 21. (1.99904) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -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 22. (1.99916) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0002 0.0000 0.0000 -0.0000 0.0003 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 23. (1.99915) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0004 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 24. (1.99916) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0003 -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 25. (1.99904) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -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 26. (2.00000) CR ( 1)Cl 13 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 27. (1.99983) CR ( 2)Cl 13 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 0.0001 -0.0000 -0.0000 -0.0000 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 0.0000 -0.0000 0.0000 0.0000 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. (1.99996) CR ( 3)Cl 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0001 -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 ( 4)Cl 13 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 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 30. (1.99999) CR ( 5)Cl 13 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 0.0000 0.0000 0.0000 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. (1.99736) LP ( 1)Cl 13 s( 83.97%)p 0.19( 16.03%)d 0.00( 0.00%) -0.0000 -0.0001 0.9163 -0.0082 -0.0001 -0.0000 -0.0000 0.0001 0.4001 -0.0107 0.0014 -0.0000 0.0003 -0.0000 0.0082 0.0062 -0.0011 -0.0002 -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 0.0014 -0.0000 -0.0000 0.0000 -0.0000 -0.0047 -0.0015 0.0032 0.0011 32. (1.98213) LP ( 2)Cl 13 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9999 0.0124 0.0024 0.0002 -0.0000 0.0000 0.0000 -0.0071 -0.0003 0.0039 0.0002 0.0000 0.0000 0.0000 0.0000 33. (1.97821) LP ( 3)Cl 13 s( 2.10%)p46.70( 97.90%)d 0.00( 0.01%) -0.0000 -0.0001 0.1448 -0.0007 0.0001 -0.0001 0.0000 0.0001 -0.3123 -0.0054 0.0005 -0.0004 0.0000 -0.0000 -0.9388 -0.0103 -0.0029 0.0005 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0041 0.0005 -0.0009 0.0009 34. (0.00520) RY*( 1) C 1 s( 0.00%)p 1.00( 90.40%)d 0.11( 9.60%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0184 0.9444 -0.1080 -0.0059 0.0000 0.0000 0.2541 -0.0732 -0.1484 -0.0637 -0.0000 0.0000 0.0000 -0.0000 35. (0.00342) RY*( 2) C 1 s( 2.88%)p23.25( 67.06%)d10.42( 30.06%) 0.0000 0.0081 -0.0440 0.1633 -0.0128 0.0291 0.2312 0.1227 -0.0091 -0.0338 -0.7537 -0.1253 0.1275 -0.0000 0.0000 -0.0000 0.0000 -0.2699 0.0554 -0.0000 0.0000 -0.0000 0.0000 -0.4700 0.0371 0.0057 -0.0486 36. (0.00187) RY*( 3) C 1 s( 12.44%)p 2.03( 25.21%)d 5.01( 62.35%) -0.0000 0.0131 0.3418 -0.0849 0.0136 0.0522 0.0517 0.3556 -0.1402 -0.0096 -0.2586 -0.1799 -0.0353 -0.0000 0.0000 -0.0000 0.0000 0.7604 0.0542 -0.0000 0.0000 0.0000 -0.0000 0.0810 -0.0399 0.1806 0.0401 37. (0.00168) RY*( 4) C 1 s( 0.00%)p 1.00( 11.65%)d 7.58( 88.35%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0226 -0.2614 0.0760 -0.2047 0.0000 0.0000 0.8586 -0.0855 -0.2978 0.2243 0.0000 -0.0000 0.0000 0.0000 38. (0.00116) RY*( 5) C 1 s( 14.89%)p 5.07( 75.46%)d 0.65( 9.65%) 0.0000 0.0045 -0.2126 0.3221 0.0002 0.0064 -0.7592 0.3608 0.0704 -0.0115 0.1128 -0.1711 0.0291 -0.0000 0.0000 -0.0000 0.0000 0.0423 0.1019 -0.0000 0.0000 -0.0000 0.0000 -0.2887 -0.0007 0.0262 0.0167 39. (0.00028) RY*( 6) C 1 s( 0.00%)p 1.00( 43.35%)d 1.31( 56.65%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0109 0.0980 0.5220 -0.3890 -0.0000 0.0000 0.1816 -0.0654 0.6943 -0.2171 -0.0000 0.0000 -0.0000 -0.0000 40. (0.00026) RY*( 7) C 1 s( 29.19%)p 1.32( 38.44%)d 1.11( 32.38%) -0.0000 -0.0071 0.5048 -0.1789 -0.0704 0.0179 -0.0049 -0.1057 -0.0446 -0.0045 0.2509 -0.2763 -0.4812 -0.0000 -0.0000 -0.0000 0.0000 -0.1147 0.0160 -0.0000 0.0000 -0.0000 0.0000 -0.5117 0.1825 -0.1215 -0.0214 41. (0.00016) RY*( 8) C 1 s( 15.07%)p 4.92( 74.17%)d 0.71( 10.76%) -0.0000 0.0157 0.2755 0.2692 -0.0464 0.0171 -0.2028 -0.1284 0.0730 0.0026 -0.1882 0.7668 -0.2347 0.0000 -0.0000 -0.0000 0.0000 0.0782 -0.0738 0.0000 0.0000 -0.0000 -0.0000 -0.0617 0.2321 0.1948 -0.0192 42. (0.00013) RY*( 9) C 1 s( 11.24%)p 3.53( 39.69%)d 4.37( 49.07%) -0.0000 0.0011 0.3295 0.0231 0.0577 0.0303 0.1769 0.3827 0.0376 0.0195 0.3072 0.0497 0.3459 0.0000 -0.0000 -0.0000 0.0000 -0.3437 0.1338 0.0000 0.0000 -0.0000 -0.0000 -0.0218 0.0313 0.5921 -0.0515 43. (0.00004) RY*(10) C 1 s( 21.61%)p 1.81( 39.12%)d 1.82( 39.27%) 44. (0.00002) RY*(11) C 1 s( 57.80%)p 0.20( 11.76%)d 0.53( 30.44%) 45. (0.00001) RY*(12) C 1 s( 11.28%)p 4.03( 45.47%)d 3.83( 43.25%) 46. (0.00001) RY*(13) C 1 s( 0.00%)p 1.00( 53.33%)d 0.88( 46.67%) 47. (0.00000) RY*(14) C 1 s( 0.65%)p 5.16( 3.37%)d99.99( 95.98%) 48. (0.00000) RY*(15) C 1 s( 6.72%)p12.77( 85.83%)d 1.11( 7.45%) 49. (0.00001) RY*(16) C 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 50. (0.00000) RY*(17) C 1 s( 89.89%)p 0.09( 7.98%)d 0.02( 2.13%) 51. (0.00001) RY*(18) C 1 s( 0.00%)p 1.00( 3.42%)d28.26( 96.58%) 52. (0.00001) RY*(19) C 1 s( 5.78%)p11.91( 68.82%)d 4.40( 25.41%) 53. (0.00001) RY*(20) C 1 s( 5.69%)p 1.49( 8.50%)d15.08( 85.81%) 54. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00( 97.55%)d 0.03( 2.45%) 55. (0.00000) RY*(22) C 1 s( 14.83%)p 0.66( 9.75%)d 5.09( 75.43%) 56. (0.00664) RY*( 1) C 2 s( 3.07%)p29.42( 90.19%)d 2.20( 6.75%) -0.0000 -0.0104 0.1600 -0.0703 0.0008 0.0072 -0.1705 0.0066 -0.0102 -0.0117 0.9339 0.0169 0.0031 -0.0000 -0.0001 0.0000 0.0000 0.0025 -0.0407 0.0006 0.0014 0.0000 -0.0000 0.0628 0.0934 -0.1307 0.1899 57. (0.00360) RY*( 2) C 2 s( 0.00%)p 1.00( 90.51%)d 0.10( 9.49%) 0.0000 0.0000 0.0003 0.0002 0.0000 -0.0002 0.0007 0.0001 0.0001 -0.0000 0.0001 -0.0004 -0.0000 0.0113 0.9144 -0.2564 -0.0563 0.0001 0.0002 0.0272 0.0006 -0.1684 0.2564 0.0001 0.0000 -0.0004 0.0002 58. (0.00338) RY*( 3) C 2 s( 7.10%)p10.23( 72.71%)d 2.84( 20.18%) -0.0000 0.0051 0.1934 0.1832 0.0068 -0.0141 0.7832 0.0809 0.0791 -0.0031 0.0460 -0.3130 -0.0238 -0.0000 -0.0009 0.0003 0.0000 -0.0093 0.1628 -0.0013 -0.0031 0.0002 -0.0003 0.1169 0.0153 -0.3755 0.1426 59. (0.00116) RY*( 4) C 2 s( 0.00%)p 1.00( 49.12%)d 1.04( 50.88%) 0.0000 0.0000 -0.0000 0.0003 0.0000 -0.0003 -0.0008 -0.0002 -0.0001 -0.0000 -0.0001 -0.0007 0.0001 0.0129 0.3481 0.4929 -0.3562 0.0010 0.0002 -0.0648 -0.0074 0.5311 -0.4716 -0.0004 0.0001 -0.0005 0.0002 60. (0.00096) RY*( 5) C 2 s( 24.26%)p 0.68( 16.50%)d 2.44( 59.24%) 0.0000 0.0044 0.4718 -0.1400 0.0195 -0.0001 0.2175 0.0812 0.0407 0.0035 0.0371 0.2643 -0.1954 0.0000 0.0004 0.0006 -0.0004 -0.0262 -0.0193 0.0038 0.0090 0.0009 -0.0005 0.5057 -0.1626 0.5230 -0.1885 61. (0.00047) RY*( 6) C 2 s( 14.70%)p 1.35( 19.83%)d 4.45( 65.46%) -0.0000 -0.0010 0.3672 0.1100 0.0103 -0.0091 -0.2350 -0.0184 -0.0003 -0.0056 -0.0845 -0.3438 -0.1314 0.0004 0.0001 -0.0050 0.0046 0.6153 0.1312 -0.1928 -0.4498 -0.0230 0.0013 -0.0823 0.0076 0.0821 0.0726 62. (0.00042) RY*( 7) C 2 s( 3.67%)p 1.81( 6.62%)d24.48( 89.71%) -0.0000 -0.0030 0.1875 0.0381 0.0053 0.0028 -0.0992 0.0239 0.0172 -0.0035 -0.0332 -0.2090 -0.1030 -0.0009 -0.0016 0.0072 -0.0070 0.3464 0.0607 0.3423 0.7951 0.0414 0.0000 -0.1173 0.0164 0.0825 0.0393 63. (0.00034) RY*( 8) C 2 s( 14.18%)p 2.69( 38.14%)d 3.36( 47.68%) 0.0000 0.0198 0.2888 0.2392 -0.0290 0.0118 -0.3308 -0.3059 -0.1557 0.0012 -0.1991 0.0939 0.3249 -0.0001 -0.0003 0.0005 -0.0006 -0.0958 0.1016 0.0358 0.0825 0.0046 0.0004 0.5258 -0.0522 -0.3947 0.1192 64. (0.00020) RY*( 9) C 2 s( 31.85%)p 1.05( 33.37%)d 1.09( 34.78%) -0.0000 -0.0066 -0.3083 0.4723 0.0191 0.0039 0.0196 -0.2069 -0.0414 -0.0021 0.2284 -0.4113 0.2596 -0.0000 -0.0001 -0.0000 -0.0000 -0.0774 0.1521 0.0033 0.0074 0.0006 0.0002 0.1368 -0.2569 0.4280 -0.2253 65. (0.00013) RY*(10) C 2 s( 29.95%)p 0.31( 9.21%)d 2.03( 60.83%) -0.0000 -0.0118 0.5107 0.0693 -0.1837 0.0049 -0.0603 -0.0241 0.0029 -0.0078 -0.0852 -0.2114 0.1894 0.0001 0.0003 0.0003 -0.0002 -0.5460 -0.0773 -0.0087 -0.0182 -0.0025 -0.0012 -0.4128 0.0978 0.2616 0.2353 66. (0.00010) RY*(11) C 2 s( 50.81%)p 0.74( 37.46%)d 0.23( 11.73%) 67. (0.00007) RY*(12) C 2 s( 0.00%)p 1.00( 14.52%)d 5.89( 85.48%) 68. (0.00006) RY*(13) C 2 s( 5.45%)p 4.30( 23.46%)d13.04( 71.09%) 69. (0.00004) RY*(14) C 2 s( 0.00%)p 1.00( 79.39%)d 0.26( 20.61%) 70. (0.00002) RY*(15) C 2 s( 8.30%)p 7.49( 62.14%)d 3.56( 29.56%) 71. (0.00000) RY*(16) C 2 s( 5.87%)p13.94( 81.85%)d 2.09( 12.28%) 72. (0.00001) RY*(17) C 2 s( 0.00%)p 1.00( 65.68%)d 0.52( 34.32%) 73. (0.00000) RY*(18) C 2 s( 1.17%)p83.58( 97.47%)d 1.17( 1.37%) 74. (0.00000) RY*(19) C 2 s( 96.63%)p 0.00( 0.42%)d 0.03( 2.95%) 75. (0.00000) RY*(20) C 2 s( 2.08%)p 2.41( 5.02%)d44.66( 92.90%) 76. (0.00000) RY*(21) C 2 s( 1.00%)p 5.66( 5.68%)d93.04( 93.32%) 77. (0.00000) RY*(22) C 2 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 78. (0.00623) RY*( 1) C 3 s( 0.13%)p99.99( 91.09%)d66.86( 8.78%) 0.0000 -0.0182 -0.0170 0.0262 0.0029 -0.0001 -0.0056 -0.0015 0.0017 -0.0118 0.6348 0.0158 -0.0100 0.0272 -0.7057 0.0885 -0.0287 0.0031 -0.0014 0.0120 -0.0072 -0.0772 0.2585 0.0316 -0.0700 -0.0110 -0.0939 79. (0.00252) RY*( 2) C 3 s( 2.92%)p32.86( 95.81%)d 0.44( 1.27%) -0.0000 -0.0141 0.1662 -0.0098 0.0353 -0.0017 0.0497 0.0119 0.0030 -0.0285 -0.7234 0.1247 0.1420 -0.0185 -0.6239 0.0700 0.0349 0.0002 -0.0119 0.0008 -0.0029 -0.0032 0.0723 0.0652 0.0072 0.0389 0.0393 80. (0.00115) RY*( 3) C 3 s( 14.36%)p 5.01( 71.96%)d 0.95( 13.68%) -0.0000 0.0058 0.3701 0.0802 0.0133 -0.0131 0.7959 0.2599 0.0614 0.0133 0.0959 -0.0231 -0.0284 -0.0020 0.0435 -0.0284 0.0353 -0.1753 0.1091 0.2515 -0.0639 0.1211 -0.0519 0.0796 -0.0436 -0.0135 0.0323 81. (0.00108) RY*( 4) C 3 s( 36.20%)p 0.43( 15.44%)d 1.34( 48.36%) -0.0000 0.0054 0.5955 0.0806 0.0294 0.0050 -0.3104 -0.0972 -0.0340 0.0087 0.1246 -0.1300 -0.0365 -0.0040 -0.1032 -0.0372 0.0393 0.1076 -0.0620 -0.0886 0.0221 0.5060 -0.3389 -0.0610 -0.0081 -0.2549 0.1419 82. (0.00056) RY*( 5) C 3 s( 12.24%)p 4.50( 55.04%)d 2.67( 32.72%) -0.0000 0.0057 0.3486 -0.0204 -0.0219 0.0004 -0.0859 0.0241 -0.0139 0.0185 0.0257 0.5899 -0.3623 -0.0036 0.1517 0.1557 -0.1210 -0.0166 0.0392 -0.0908 0.0503 -0.2066 0.3612 -0.0487 0.1539 -0.1242 0.3161 83. (0.00039) RY*( 6) C 3 s( 0.39%)p 7.78( 3.05%)d99.99( 96.56%) -0.0000 0.0029 0.0459 -0.0418 0.0080 -0.0078 -0.0120 0.0169 -0.1034 0.0029 0.0024 0.0546 0.0042 -0.0019 0.0086 -0.1236 0.0312 0.7001 0.5106 0.3193 0.3114 -0.0300 0.0135 0.0698 -0.0413 0.0762 -0.0491 84. (0.00031) RY*( 7) C 3 s( 14.18%)p 2.06( 29.23%)d 3.99( 56.59%) -0.0000 0.0023 0.3336 -0.1746 0.0039 0.0006 -0.1629 0.1094 -0.0109 0.0221 0.0828 0.2412 0.0735 -0.0005 0.0733 -0.3104 0.2847 -0.0701 -0.1147 -0.1295 -0.0657 -0.0068 0.0272 0.1977 -0.0800 0.6151 -0.3196 85. (0.00023) RY*( 8) C 3 s( 25.82%)p 1.25( 32.28%)d 1.62( 41.90%) -0.0000 0.0102 0.2965 0.4125 0.0060 -0.0036 -0.1064 0.1755 -0.0643 0.0073 -0.0547 -0.4636 0.0619 -0.0124 0.1268 0.1533 -0.1224 0.0935 -0.0599 -0.2070 0.0740 -0.3771 0.2259 0.3652 -0.1778 0.0006 -0.0089 86. (0.00016) RY*( 9) C 3 s( 45.31%)p 0.40( 18.10%)d 0.81( 36.59%) 0.0000 -0.0168 -0.0880 0.6578 -0.1112 -0.0001 -0.0042 -0.0015 -0.0190 0.0021 -0.0102 0.1322 0.1003 0.0186 0.0694 0.2963 0.2449 0.0786 -0.0122 0.0508 -0.0179 0.3185 0.2053 -0.3390 0.0833 0.2946 -0.0667 87. (0.00012) RY*(10) C 3 s( 5.98%)p 8.61( 51.50%)d 7.11( 42.52%) -0.0000 -0.0193 0.2164 -0.0878 0.0700 0.0043 0.0828 -0.2730 0.0853 -0.0058 -0.0902 -0.2940 -0.3097 0.0005 -0.0140 -0.0729 -0.4799 0.1188 -0.1502 0.1177 -0.0772 -0.0293 0.1591 -0.4174 0.1175 0.2840 -0.2716 88. (0.00004) RY*(11) C 3 s( 7.27%)p 7.08( 51.52%)d 5.66( 41.20%) 89. (0.00005) RY*(12) C 3 s( 16.97%)p 2.44( 41.44%)d 2.45( 41.60%) 90. (0.00003) RY*(13) C 3 s( 5.16%)p14.11( 72.89%)d 4.25( 21.95%) 91. (0.00003) RY*(14) C 3 s( 0.96%)p26.10( 25.16%)d76.65( 73.88%) 92. (0.00001) RY*(15) C 3 s( 3.90%)p 7.17( 27.99%)d17.45( 68.11%) 93. (0.00000) RY*(16) C 3 s( 0.08%)p26.76( 2.18%)d99.99( 97.74%) 94. (0.00000) RY*(17) C 3 s( 92.22%)p 0.06( 5.99%)d 0.02( 1.79%) 95. (0.00001) RY*(18) C 3 s( 7.15%)p 5.22( 37.29%)d 7.78( 55.57%) 96. (0.00000) RY*(19) C 3 s( 3.43%)p15.23( 52.28%)d12.90( 44.28%) 97. (0.00000) RY*(20) C 3 s( 3.97%)p 2.90( 11.51%)d21.30( 84.52%) 98. (0.00000) RY*(21) C 3 s( 1.47%)p 7.56( 11.15%)d59.24( 87.37%) 99. (0.00000) RY*(22) C 3 s( 0.00%)p 1.00( 97.28%)d 0.03( 2.72%) 100. (0.00660) RY*( 1) C 4 s( 0.32%)p99.99( 89.85%)d30.65( 9.83%) -0.0000 0.0225 -0.0341 0.0391 -0.0030 -0.0001 -0.0064 -0.0033 -0.0016 -0.0187 0.4429 0.0518 0.0350 -0.0267 0.8334 0.0472 0.0237 0.0020 -0.0033 -0.0000 -0.0003 -0.0787 0.2519 -0.0617 0.0891 -0.0232 0.1280 101. (0.00224) RY*( 2) C 4 s( 0.26%)p99.99( 99.48%)d 0.99( 0.26%) -0.0000 -0.0009 0.0498 0.0114 -0.0046 0.0002 -0.0178 -0.0011 -0.0025 -0.0433 -0.8460 -0.0913 0.2052 0.0236 0.4582 0.0537 -0.1144 -0.0006 -0.0038 -0.0010 0.0012 0.0275 -0.0326 -0.0005 -0.0023 -0.0252 0.0114 102. (0.00086) RY*( 3) C 4 s( 0.01%)p99.99( 79.83%)d99.99( 20.16%) -0.0000 0.0013 -0.0022 0.0088 0.0046 -0.0128 0.8665 -0.1837 0.1131 -0.0011 -0.0115 0.0162 0.0092 0.0001 0.0085 0.0018 -0.0136 0.2416 -0.0449 0.3375 -0.1601 -0.0079 0.0029 0.0287 -0.0143 -0.0155 0.0185 103. (0.00072) RY*( 4) C 4 s( 56.76%)p 0.10( 5.52%)d 0.66( 37.72%) -0.0000 0.0102 0.7520 -0.0429 0.0143 0.0007 -0.0096 -0.0011 -0.0030 -0.0056 -0.0354 -0.0622 0.0279 -0.0147 -0.1045 0.0856 0.1752 0.0188 0.0081 -0.0118 -0.0058 -0.4413 0.3176 0.0453 -0.0921 -0.2415 0.1100 104. (0.00057) RY*( 5) C 4 s( 1.56%)p27.13( 42.24%)d36.10( 56.20%) -0.0000 0.0021 0.1172 -0.0395 -0.0166 0.0003 -0.0168 -0.0035 -0.0038 -0.0031 0.0080 0.5157 0.2720 -0.0006 -0.0626 -0.2658 -0.0867 0.0085 0.0090 -0.0097 -0.0058 0.1139 -0.2678 -0.1413 0.2841 -0.3143 0.5269 105. (0.00036) RY*( 6) C 4 s( 0.30%)p 2.76( 0.82%)d99.99( 98.89%) 0.0000 -0.0023 0.0489 -0.0215 -0.0102 -0.0084 0.0257 -0.0699 0.0112 0.0008 0.0020 -0.0303 -0.0049 -0.0006 -0.0007 -0.0179 0.0340 -0.6112 -0.5885 0.4094 0.3072 0.0198 -0.0111 -0.0689 0.0413 0.0057 -0.0002 106. (0.00023) RY*( 7) C 4 s( 53.21%)p 0.19( 10.10%)d 0.69( 36.69%) -0.0000 -0.0023 0.4402 0.5807 -0.0333 -0.0001 -0.0133 -0.0605 -0.0031 -0.0049 0.0908 0.0275 0.0481 -0.0137 0.1210 -0.0056 0.2663 0.0399 0.0093 -0.0026 -0.0230 0.3416 -0.3949 -0.1063 -0.0718 0.1562 -0.2263 107. (0.00011) RY*( 8) C 4 s( 16.25%)p 0.32( 5.15%)d 4.84( 78.60%) 0.0000 -0.0225 -0.1854 0.3572 -0.0063 0.0005 0.0187 0.0421 0.0033 0.0140 -0.0528 -0.1032 -0.0489 0.0266 -0.0579 -0.1480 -0.0860 0.0201 0.0178 0.0032 -0.0135 -0.5629 -0.0779 -0.6545 0.1641 -0.0009 -0.0830 108. (0.00006) RY*( 9) C 4 s( 8.59%)p 7.66( 65.77%)d 2.98( 25.64%) 109. (0.00007) RY*(10) C 4 s( 30.10%)p 1.75( 52.63%)d 0.57( 17.27%) 110. (0.00003) RY*(11) C 4 s( 0.61%)p70.67( 43.16%)d92.07( 56.23%) 111. (0.00003) RY*(12) C 4 s( 2.97%)p11.39( 33.82%)d21.28( 63.21%) 112. (0.00001) RY*(13) C 4 s( 2.34%)p22.68( 53.16%)d18.98( 44.49%) 113. (0.00001) RY*(14) C 4 s( 5.96%)p 3.88( 23.13%)d11.90( 70.91%) 114. (0.00000) RY*(15) C 4 s( 0.14%)p81.70( 11.38%)d99.99( 88.48%) 115. (0.00001) RY*(16) C 4 s( 8.46%)p 8.66( 73.25%)d 2.16( 18.29%) 116. (0.00000) RY*(17) C 4 s( 2.94%)p17.49( 51.40%)d15.54( 45.66%) 117. (0.00000) RY*(18) C 4 s( 7.66%)p 6.66( 50.98%)d 5.40( 41.37%) 118. (0.00000) RY*(19) C 4 s( 1.02%)p95.82( 97.47%)d 1.48( 1.51%) 119. (0.00000) RY*(20) C 4 s( 4.32%)p 1.25( 5.42%)d20.88( 90.26%) 120. (0.00000) RY*(21) C 4 s( 96.33%)p 0.03( 2.59%)d 0.01( 1.08%) 121. (0.00000) RY*(22) C 4 s( 0.00%)p 1.00( 3.05%)d31.80( 96.95%) 122. (0.00636) RY*( 1) C 5 s( 1.48%)p60.84( 89.87%)d 5.86( 8.65%) 0.0000 -0.0204 0.1180 -0.0035 0.0202 0.0000 0.0027 -0.0011 -0.0003 0.0298 -0.9440 0.0722 -0.0386 0.0000 0.0000 -0.0000 -0.0000 0.0002 -0.0001 0.0001 0.0001 -0.0000 -0.0000 0.0246 0.1170 -0.0629 0.2613 123. (0.00219) RY*( 2) C 5 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0494 0.9606 -0.1093 -0.2422 0.0001 -0.0000 0.0015 0.0005 -0.0508 0.0410 0.0000 -0.0000 -0.0000 0.0000 124. (0.00089) RY*( 3) C 5 s( 0.99%)p78.94( 77.91%)d21.38( 21.10%) -0.0000 -0.0005 0.0956 -0.0248 0.0104 0.0134 -0.8559 -0.1830 -0.1112 -0.0010 -0.0079 0.0149 0.0111 0.0001 0.0003 0.0051 -0.0013 -0.4113 0.1745 -0.0438 -0.0373 -0.0014 0.0032 0.0134 -0.0136 0.0767 -0.0435 125. (0.00074) RY*( 4) C 5 s( 43.09%)p 0.09( 3.77%)d 1.23( 53.14%) -0.0000 0.0084 0.6527 -0.0652 0.0233 -0.0017 0.1042 0.0262 0.0146 -0.0107 -0.0699 -0.0756 0.1231 -0.0000 0.0001 -0.0038 0.0013 0.0553 -0.0239 0.0068 0.0058 0.0015 -0.0031 0.3662 -0.2828 0.4699 -0.3047 126. (0.00071) RY*( 5) C 5 s( 0.00%)p 1.00( 54.60%)d 0.83( 45.40%) 0.0000 0.0001 0.0029 -0.0002 0.0000 -0.0004 0.0070 0.0015 0.0009 -0.0001 -0.0003 -0.0005 0.0006 0.0049 -0.0276 0.6922 -0.2568 0.0034 -0.0014 -0.0139 -0.0167 -0.2950 0.6054 0.0019 -0.0015 0.0020 -0.0013 127. (0.00036) RY*( 6) C 5 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 0.0000 0.0001 -0.0000 0.0013 -0.0004 -0.0082 0.0499 0.0110 0.0065 -0.0000 -0.0003 -0.0021 0.0003 0.0004 0.0066 0.0009 0.0128 0.0241 -0.0101 -0.7600 -0.6465 0.0151 -0.0241 0.0030 -0.0019 -0.0003 -0.0000 128. (0.00019) RY*( 7) C 5 s( 65.85%)p 0.10( 6.86%)d 0.41( 27.30%) -0.0000 -0.0018 0.4688 0.6615 -0.0339 -0.0003 0.0056 0.0147 -0.0035 -0.0110 0.1860 0.0229 0.1819 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0007 -0.0000 -0.0000 0.0000 -0.0000 -0.2113 0.2706 0.0069 0.3937 129. (0.00013) RY*( 8) C 5 s( 35.04%)p 0.13( 4.55%)d 1.72( 60.41%) -0.0000 0.0187 0.4430 -0.3858 -0.0708 0.0007 -0.0032 -0.0410 0.0096 -0.0331 0.1201 0.0066 0.1677 0.0000 0.0000 0.0000 0.0000 0.0022 -0.0016 -0.0001 -0.0001 0.0000 -0.0000 0.0924 -0.1207 -0.7516 0.1266 130. (0.00007) RY*( 9) C 5 s( 0.00%)p 1.00( 76.58%)d 0.31( 23.42%) 131. (0.00006) RY*(10) C 5 s( 12.63%)p 5.26( 66.39%)d 1.66( 20.97%) 132. (0.00003) RY*(11) C 5 s( 22.42%)p 1.43( 32.18%)d 2.02( 45.40%) 133. (0.00002) RY*(12) C 5 s( 0.00%)p 1.00( 12.17%)d 7.22( 87.83%) 134. (0.00000) RY*(13) C 5 s( 0.11%)p99.99( 18.32%)d99.99( 81.57%) 135. (0.00000) RY*(14) C 5 s( 0.02%)p99.99( 2.61%)d99.99( 97.37%) 136. (0.00000) RY*(15) C 5 s( 9.83%)p 7.47( 73.43%)d 1.70( 16.74%) 137. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 138. (0.00000) RY*(17) C 5 s( 0.38%)p99.99( 99.47%)d 0.40( 0.15%) 139. (0.00000) RY*(18) C 5 s( 0.02%)p99.99( 99.71%)d15.59( 0.27%) 140. (0.00000) RY*(19) C 5 s( 85.44%)p 0.16( 13.98%)d 0.01( 0.58%) 141. (0.00000) RY*(20) C 5 s( 5.46%)p 0.66( 3.61%)d16.67( 90.94%) 142. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 56.98%)d 0.76( 43.02%) 143. (0.00000) RY*(22) C 5 s( 17.37%)p 0.41( 7.19%)d 4.34( 75.44%) 144. (0.00660) RY*( 1) C 6 s( 0.32%)p99.99( 89.85%)d30.65( 9.83%) -0.0000 0.0225 -0.0341 0.0391 -0.0030 0.0001 -0.0062 -0.0033 -0.0016 -0.0187 0.4429 0.0518 0.0350 0.0267 -0.8334 -0.0472 -0.0237 0.0023 -0.0031 0.0001 0.0004 0.0788 -0.2519 -0.0617 0.0891 -0.0232 0.1280 145. (0.00224) RY*( 2) C 6 s( 0.26%)p99.99( 99.48%)d 0.99( 0.26%) 0.0000 -0.0009 0.0498 0.0114 -0.0046 0.0004 -0.0172 -0.0011 -0.0024 -0.0433 -0.8460 -0.0912 0.2052 -0.0236 -0.4582 -0.0537 0.1144 -0.0001 -0.0035 0.0010 -0.0009 -0.0274 0.0326 -0.0005 -0.0023 -0.0252 0.0114 146. (0.00086) RY*( 3) C 6 s( 0.02%)p99.99( 79.61%)d99.99( 20.36%) 0.0000 -0.0009 0.0122 -0.0064 -0.0035 0.0126 -0.8639 0.1906 -0.1135 0.0008 0.0103 -0.0112 -0.0067 0.0003 0.0099 -0.0000 -0.0132 -0.1700 0.1122 0.3821 -0.1237 0.0010 -0.0018 -0.0219 0.0098 0.0094 -0.0143 147. (0.00072) RY*( 4) C 6 s( 56.74%)p 0.10( 5.50%)d 0.67( 37.76%) -0.0000 0.0103 0.7519 -0.0427 0.0144 -0.0002 0.0062 -0.0045 -0.0010 -0.0056 -0.0356 -0.0618 0.0281 0.0147 0.1044 -0.0855 -0.1749 0.0229 0.0070 0.0055 0.0086 0.4414 -0.3175 0.0459 -0.0923 -0.2418 0.1104 148. (0.00057) RY*( 5) C 6 s( 1.55%)p27.31( 42.25%)d36.33( 56.20%) -0.0000 0.0021 0.1168 -0.0393 -0.0165 -0.0002 -0.0120 -0.0044 -0.0032 -0.0031 0.0079 0.5159 0.2721 0.0006 0.0626 0.2657 0.0870 0.0118 0.0106 0.0091 0.0077 -0.1139 0.2679 -0.1409 0.2838 -0.3143 0.5270 149. (0.00036) RY*( 6) C 6 s( 0.33%)p 3.11( 1.02%)d99.99( 98.65%) 0.0000 -0.0025 0.0503 -0.0249 -0.0114 0.0077 -0.0730 -0.0469 -0.0009 0.0010 0.0025 -0.0307 -0.0050 0.0005 0.0015 0.0192 -0.0361 -0.6349 -0.5786 -0.3692 -0.3226 -0.0194 0.0119 -0.0749 0.0453 0.0063 -0.0008 150. (0.00023) RY*( 7) C 6 s( 53.22%)p 0.19( 10.10%)d 0.69( 36.68%) -0.0000 -0.0023 0.4402 0.5808 -0.0333 -0.0005 -0.0113 -0.0611 -0.0029 -0.0049 0.0908 0.0275 0.0481 0.0137 -0.1210 0.0056 -0.2663 0.0394 0.0082 0.0012 0.0228 -0.3416 0.3949 -0.1062 -0.0719 0.1561 -0.2263 151. (0.00011) RY*( 8) C 6 s( 16.29%)p 0.32( 5.15%)d 4.82( 78.57%) 0.0000 -0.0225 -0.1856 0.3576 -0.0062 0.0003 0.0193 0.0419 0.0033 0.0140 -0.0528 -0.1031 -0.0488 -0.0266 0.0579 0.1479 0.0861 0.0215 0.0188 -0.0027 0.0142 0.5630 0.0779 -0.6541 0.1639 -0.0010 -0.0829 152. (0.00006) RY*( 9) C 6 s( 8.64%)p 7.60( 65.66%)d 2.98( 25.70%) 153. (0.00007) RY*(10) C 6 s( 30.00%)p 1.76( 52.78%)d 0.57( 17.22%) 154. (0.00003) RY*(11) C 6 s( 0.59%)p73.99( 43.42%)d95.42( 55.99%) 155. (0.00003) RY*(12) C 6 s( 3.00%)p11.20( 33.56%)d21.18( 63.45%) 156. (0.00001) RY*(13) C 6 s( 8.48%)p 7.92( 67.12%)d 2.88( 24.40%) 157. (0.00001) RY*(14) C 6 s( 5.30%)p 4.54( 24.02%)d13.35( 70.68%) 158. (0.00000) RY*(15) C 6 s( 0.04%)p99.99( 11.62%)d99.99( 88.34%) 159. (0.00000) RY*(16) C 6 s( 0.03%)p75.53( 2.06%)d99.99( 97.91%) 160. (0.00000) RY*(17) C 6 s( 1.01%)p96.58( 97.42%)d 1.56( 1.57%) 161. (0.00000) RY*(18) C 6 s( 7.86%)p 6.24( 49.04%)d 5.49( 43.11%) 162. (0.00000) RY*(19) C 6 s( 96.61%)p 0.02( 2.28%)d 0.01( 1.11%) 163. (0.00000) RY*(20) C 6 s( 3.71%)p 1.41( 5.22%)d24.54( 91.07%) 164. (0.00001) RY*(21) C 6 s( 3.29%)p17.39( 57.17%)d12.03( 39.54%) 165. (0.00000) RY*(22) C 6 s( 2.86%)p19.55( 55.84%)d14.46( 41.30%) 166. (0.00623) RY*( 1) C 7 s( 0.13%)p99.99( 91.09%)d66.87( 8.78%) 0.0000 -0.0182 -0.0170 0.0262 0.0029 0.0001 -0.0055 -0.0015 0.0018 -0.0118 0.6348 0.0158 -0.0100 -0.0272 0.7057 -0.0885 0.0287 0.0030 -0.0015 -0.0120 0.0073 0.0772 -0.2585 0.0315 -0.0700 -0.0110 -0.0940 167. (0.00252) RY*( 2) C 7 s( 2.94%)p32.63( 95.79%)d 0.43( 1.28%) -0.0000 -0.0141 0.1668 -0.0097 0.0353 -0.0018 0.0521 0.0126 0.0025 -0.0284 -0.7233 0.1248 0.1419 0.0185 0.6237 -0.0695 -0.0350 0.0044 -0.0080 -0.0037 0.0009 0.0032 -0.0723 0.0656 0.0069 0.0389 0.0393 168. (0.00119) RY*( 3) C 7 s( 9.73%)p 7.84( 76.26%)d 1.44( 14.01%) -0.0000 0.0052 0.3037 0.0702 0.0107 -0.0087 0.8228 0.2637 0.0568 0.0122 0.0839 -0.0141 -0.0236 0.0015 -0.0533 0.0310 -0.0306 -0.1263 0.1569 -0.2877 0.0400 -0.0722 0.0209 0.0847 -0.0445 0.0111 0.0158 169. (0.00109) RY*( 4) C 7 s( 40.59%)p 0.27( 10.82%)d 1.20( 48.59%) -0.0000 0.0059 0.6301 0.0885 0.0305 0.0031 -0.2302 -0.0702 -0.0257 0.0100 0.1335 -0.1311 -0.0394 0.0042 0.0982 0.0383 -0.0427 0.0748 -0.0617 0.0704 -0.0090 -0.5154 0.3420 -0.0530 -0.0118 -0.2549 0.1448 170. (0.00056) RY*( 5) C 7 s( 12.40%)p 4.40( 54.55%)d 2.66( 33.04%) -0.0000 0.0056 0.3510 -0.0179 -0.0221 -0.0006 -0.0749 0.0296 -0.0066 0.0186 0.0266 0.5871 -0.3607 0.0035 -0.1524 -0.1601 0.1197 -0.0661 0.0063 0.1098 -0.0284 0.2059 -0.3606 -0.0481 0.1542 -0.1228 0.3156 171. (0.00039) RY*( 6) C 7 s( 0.28%)p11.45( 3.20%)d99.99( 96.52%) -0.0000 -0.0017 -0.0146 0.0504 -0.0056 -0.0092 0.0647 0.0424 0.0998 -0.0010 0.0028 -0.0823 0.0381 -0.0010 0.0033 -0.0869 -0.0109 -0.7134 -0.5046 0.3181 0.3153 -0.0191 0.0240 -0.0083 0.0066 -0.0098 0.0003 172. (0.00031) RY*( 7) C 7 s( 14.51%)p 2.07( 30.09%)d 3.82( 55.40%) -0.0000 0.0027 0.3381 -0.1753 0.0051 -0.0013 -0.1581 0.1154 -0.0216 0.0223 0.0825 0.2411 0.0757 0.0009 -0.0743 0.3216 -0.2864 -0.0001 -0.0618 0.0963 0.0338 0.0124 -0.0282 0.2087 -0.0864 0.6189 -0.3235 173. (0.00023) RY*( 8) C 7 s( 25.58%)p 1.26( 32.20%)d 1.65( 42.22%) -0.0000 0.0103 0.2956 0.4103 0.0068 -0.0034 -0.1054 0.1737 -0.0689 0.0072 -0.0555 -0.4635 0.0597 0.0126 -0.1262 -0.1496 0.1262 0.1301 -0.0331 0.1882 -0.0901 0.3790 -0.2261 0.3659 -0.1786 -0.0037 -0.0077 174. (0.00016) RY*( 9) C 7 s( 45.31%)p 0.40( 17.95%)d 0.81( 36.75%) 0.0000 -0.0168 -0.0855 0.6582 -0.1110 0.0003 -0.0059 -0.0033 -0.0183 0.0022 -0.0105 0.1300 0.0990 -0.0186 -0.0700 -0.2966 -0.2430 0.0762 -0.0161 -0.0486 0.0196 -0.3172 -0.2069 -0.3397 0.0836 0.2969 -0.0681 175. (0.00012) RY*(10) C 7 s( 6.07%)p 8.49( 51.55%)d 6.98( 42.38%) -0.0000 -0.0194 0.2167 -0.0919 0.0701 0.0041 0.0824 -0.2730 0.0882 -0.0058 -0.0898 -0.2951 -0.3097 -0.0005 0.0145 0.0719 0.4795 0.0969 -0.1654 -0.1060 0.0860 0.0296 -0.1574 -0.4173 0.1185 0.2844 -0.2714 176. (0.00004) RY*(11) C 7 s( 7.28%)p 7.08( 51.58%)d 5.65( 41.14%) 177. (0.00005) RY*(12) C 7 s( 16.90%)p 2.46( 41.52%)d 2.46( 41.58%) 178. (0.00003) RY*(13) C 7 s( 5.19%)p14.04( 72.91%)d 4.22( 21.90%) 179. (0.00003) RY*(14) C 7 s( 0.98%)p25.55( 25.03%)d75.51( 73.99%) 180. (0.00001) RY*(15) C 7 s( 3.78%)p 7.19( 27.15%)d18.28( 69.07%) 181. (0.00000) RY*(16) C 7 s( 0.08%)p26.05( 2.19%)d99.99( 97.73%) 182. (0.00000) RY*(17) C 7 s( 92.23%)p 0.07( 6.03%)d 0.02( 1.74%) 183. (0.00001) RY*(18) C 7 s( 7.21%)p 5.13( 37.03%)d 7.73( 55.76%) 184. (0.00000) RY*(19) C 7 s( 3.46%)p15.08( 52.25%)d12.78( 44.29%) 185. (0.00000) RY*(20) C 7 s( 3.96%)p 3.12( 12.37%)d21.11( 83.67%) 186. (0.00000) RY*(21) C 7 s( 1.51%)p 7.48( 11.29%)d57.79( 87.20%) 187. (0.00000) RY*(22) C 7 s( 0.00%)p 1.00( 97.33%)d 0.03( 2.67%) 188. (0.00079) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) -0.0007 0.9989 0.0039 -0.0308 -0.0196 -0.0285 189. (0.00018) RY*( 2) H 8 s( 6.72%)p13.89( 93.28%) 0.0029 -0.0354 0.2567 -0.9552 -0.0615 -0.1291 190. (0.00015) RY*( 3) H 8 s( 74.40%)p 0.34( 25.60%) 0.0079 -0.0084 0.8625 0.2938 -0.1764 -0.3723 191. (0.00004) RY*( 4) H 8 s( 4.27%)p22.39( 95.73%) 192. (0.00005) RY*( 5) H 8 s( 14.87%)p 5.72( 85.13%) 193. (0.00056) RY*( 1) H 9 s( 98.90%)p 0.01( 1.10%) -0.0027 0.9945 -0.0076 0.0047 -0.0753 0.0728 194. (0.00019) RY*( 2) H 9 s( 0.23%)p99.99( 99.77%) 0.0002 0.0057 0.0471 -0.9988 -0.0003 -0.0086 195. (0.00017) RY*( 3) H 9 s( 91.20%)p 0.10( 8.80%) 0.0049 0.0347 0.9544 0.0476 0.0978 -0.2759 196. (0.00005) RY*( 4) H 9 s( 1.45%)p67.83( 98.55%) 197. (0.00004) RY*( 5) H 9 s( 8.26%)p11.11( 91.74%) 198. (0.00041) RY*( 1) H 10 s( 97.04%)p 0.03( 2.96%) 0.0039 0.9849 0.0206 -0.0014 0.1721 -0.0000 199. (0.00019) RY*( 2) H 10 s( 0.20%)p99.99( 99.80%) 0.0002 -0.0036 0.0442 -0.9990 0.0076 -0.0000 200. (0.00016) RY*( 3) H 10 s( 94.28%)p 0.06( 5.72%) 0.0038 -0.0613 0.9691 0.0449 0.2348 -0.0000 201. (0.00005) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 202. (0.00003) RY*( 5) H 10 s( 8.52%)p10.73( 91.48%) 203. (0.00056) RY*( 1) H 11 s( 98.90%)p 0.01( 1.10%) -0.0027 0.9945 -0.0076 0.0047 -0.0753 -0.0728 204. (0.00019) RY*( 2) H 11 s( 0.23%)p99.99( 99.77%) 0.0002 0.0057 0.0471 -0.9988 -0.0003 0.0086 205. (0.00017) RY*( 3) H 11 s( 91.20%)p 0.10( 8.80%) 0.0049 0.0347 0.9544 0.0476 0.0978 0.2759 206. (0.00005) RY*( 4) H 11 s( 1.45%)p67.83( 98.55%) 207. (0.00004) RY*( 5) H 11 s( 8.26%)p11.11( 91.74%) 208. (0.00079) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) -0.0007 0.9989 0.0039 -0.0308 -0.0196 0.0285 209. (0.00018) RY*( 2) H 12 s( 6.72%)p13.89( 93.28%) 0.0029 -0.0354 0.2567 -0.9552 -0.0615 0.1291 210. (0.00015) RY*( 3) H 12 s( 74.40%)p 0.34( 25.60%) 0.0079 -0.0084 0.8625 0.2938 -0.1764 0.3723 211. (0.00004) RY*( 4) H 12 s( 4.27%)p22.39( 95.73%) 212. (0.00005) RY*( 5) H 12 s( 14.87%)p 5.72( 85.13%) 213. (0.00224) RY*( 1)Cl 13 s( 0.32%)p99.99( 41.12%)d99.99( 58.56%) 0.0000 -0.0000 -0.0040 0.0316 0.0431 -0.0186 0.0001 -0.0000 0.0177 -0.0283 0.2206 -0.0081 -0.0053 0.0000 -0.0066 -0.5956 0.0807 0.0039 0.0018 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.5661 -0.0180 -0.0000 -0.0000 0.0000 -0.0000 -0.4829 0.0202 -0.1727 0.0365 214. (0.00225) RY*( 2)Cl 13 s( 0.00%)p 1.00( 35.19%)d 1.84( 64.81%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.5504 -0.2211 0.0025 0.0046 -0.0000 0.0000 0.7821 -0.0012 -0.1863 -0.0408 -0.0000 -0.0000 0.0000 -0.0000 215. (0.00156) RY*( 3)Cl 13 s( 26.11%)p 1.88( 49.12%)d 0.95( 24.77%) 0.0000 -0.0000 -0.0111 -0.0025 0.5108 0.0028 0.0001 -0.0000 0.0535 0.6715 -0.1370 0.0104 0.0034 0.0000 -0.0217 -0.0865 -0.1008 -0.0215 0.0024 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.1633 -0.0209 0.0000 -0.0000 -0.0000 0.0000 0.3415 0.0692 -0.3145 -0.0161 216. (0.00010) RY*( 4)Cl 13 s( 36.36%)p 1.29( 46.88%)d 0.46( 16.76%) 217. (0.00008) RY*( 5)Cl 13 s( 0.00%)p 1.00( 70.57%)d 0.42( 29.43%) 218. (0.00007) RY*( 6)Cl 13 s( 9.10%)p 7.07( 64.36%)d 2.92( 26.54%) 219. (0.00003) RY*( 7)Cl 13 s( 0.00%)p 1.00( 31.22%)d 2.20( 68.78%) 220. (0.00000) RY*( 8)Cl 13 s( 0.02%)p99.99( 99.97%)d 0.19( 0.00%) 221. (0.00000) RY*( 9)Cl 13 s( 45.04%)p 1.18( 53.22%)d 0.04( 1.73%) 222. (0.00001) RY*(10)Cl 13 s( 73.11%)p 0.36( 26.41%)d 0.01( 0.47%) 223. (0.00000) RY*(11)Cl 13 s( 0.48%)p99.99( 98.55%)d 2.00( 0.97%) 224. (0.00000) RY*(12)Cl 13 s( 0.28%)p99.99( 99.68%)d 0.16( 0.04%) 225. (0.00001) RY*(13)Cl 13 s( 0.00%)p 1.00( 55.04%)d 0.82( 44.96%) 226. (0.00000) RY*(14)Cl 13 s( 99.36%)p 0.00( 0.42%)d 0.00( 0.22%) 227. (0.00000) RY*(15)Cl 13 s( 0.00%)p 1.00( 97.78%)d 0.02( 2.22%) 228. (0.00000) RY*(16)Cl 13 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 229. (0.00001) RY*(17)Cl 13 s( 0.76%)p65.66( 50.06%)d64.51( 49.18%) 230. (0.00000) RY*(18)Cl 13 s( 0.57%)p 1.01( 0.58%)d99.99( 98.85%) 231. (0.00000) RY*(19)Cl 13 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 232. (0.00000) RY*(20)Cl 13 s( 0.00%)p 1.00( 9.16%)d 9.91( 90.84%) 233. (0.00001) RY*(21)Cl 13 s( 5.20%)p11.79( 61.36%)d 6.42( 33.43%) 234. (0.00000) RY*(22)Cl 13 s( 0.00%)p 1.00( 1.07%)d92.13( 98.93%) 235. (0.00000) RY*(23)Cl 13 s( 0.11%)p99.99( 99.18%)d 6.76( 0.71%) 236. (0.00000) RY*(24)Cl 13 s( 0.34%)p 1.23( 0.41%)d99.99( 99.25%) 237. (0.00000) RY*(25)Cl 13 s( 2.73%)p 3.32( 9.09%)d32.25( 88.18%) 238. (0.00000) RY*(26)Cl 13 s( 0.01%)p 1.00( 0.13%)d99.99( 99.86%) 239. (0.00110) RY*( 1) H 14 s( 94.86%)p 0.05( 5.14%) -0.0050 0.9739 -0.0041 0.2142 0.0594 -0.0452 240. (0.00017) RY*( 2) H 14 s( 64.23%)p 0.56( 35.77%) 0.0040 0.0670 0.7986 -0.3183 0.3679 0.3480 241. (0.00011) RY*( 3) H 14 s( 22.24%)p 3.50( 77.76%) 0.0025 -0.1093 0.4588 0.6861 -0.5312 0.1572 242. (0.00008) RY*( 4) H 14 s( 7.36%)p12.58( 92.64%) 243. (0.00004) RY*( 5) H 14 s( 11.34%)p 7.82( 88.66%) 244. (0.00110) RY*( 1) H 15 s( 94.86%)p 0.05( 5.14%) -0.0050 0.9739 -0.0041 0.2142 0.0594 0.0452 245. (0.00017) RY*( 2) H 15 s( 64.23%)p 0.56( 35.77%) 0.0040 0.0670 0.7986 -0.3183 0.3679 -0.3480 246. (0.00011) RY*( 3) H 15 s( 22.24%)p 3.50( 77.76%) 0.0025 -0.1093 0.4588 0.6861 -0.5312 -0.1572 247. (0.00008) RY*( 4) H 15 s( 7.36%)p12.58( 92.64%) 248. (0.00004) RY*( 5) H 15 s( 11.34%)p 7.82( 88.66%) 249. (0.02562) BD*( 1) C 1 - C 2 ( 50.36%) 0.7096* C 1 s( 33.46%)p 1.98( 66.39%)d 0.00( 0.15%) 0.0003 0.5783 -0.0113 0.0081 0.0007 0.0413 0.0098 -0.0010 0.0007 0.8136 -0.0057 -0.0078 0.0058 0.0000 0.0000 0.0000 -0.0000 0.0081 -0.0023 0.0000 -0.0000 0.0000 -0.0000 -0.0304 -0.0054 -0.0217 0.0007 ( 49.64%) -0.7046* C 2 s( 30.76%)p 2.25( 69.19%)d 0.00( 0.05%) -0.0000 0.5546 -0.0016 -0.0012 -0.0009 0.0062 0.0040 -0.0012 0.0004 -0.8317 0.0012 0.0096 0.0028 -0.0000 -0.0000 0.0000 0.0000 0.0014 -0.0008 0.0000 0.0000 0.0000 -0.0000 -0.0146 -0.0117 0.0034 -0.0107 250. (0.04879) BD*( 1) C 1 -Cl 13 ( 57.91%) 0.7610* C 1 s( 16.30%)p 5.11( 83.36%)d 0.02( 0.33%) 0.0000 0.4028 -0.0246 -0.0127 -0.0006 0.8506 -0.0102 -0.0291 -0.0068 -0.3287 0.0319 0.0056 0.0067 -0.0000 -0.0000 -0.0000 0.0000 -0.0304 0.0025 -0.0000 0.0000 -0.0000 0.0000 0.0345 -0.0016 -0.0341 0.0062 ( 42.09%) -0.6488*Cl 13 s( 14.02%)p 6.10( 85.53%)d 0.03( 0.45%) 0.0000 0.0001 0.3728 0.0349 0.0029 0.0000 -0.0000 -0.0001 -0.8580 0.0373 0.0098 -0.0002 0.0001 0.0001 0.3427 -0.0125 -0.0023 0.0001 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0411 0.0007 0.0000 0.0000 -0.0000 0.0000 0.0408 0.0002 -0.0332 0.0004 251. (0.01543) BD*( 1) C 1 - H 14 ( 38.60%) 0.6213* C 1 s( 25.13%)p 2.97( 74.76%)d 0.00( 0.11%) 0.0001 -0.5012 -0.0131 -0.0005 0.0001 0.3666 -0.0042 0.0050 0.0012 0.3370 -0.0074 0.0089 -0.0011 -0.7065 -0.0164 -0.0074 -0.0028 -0.0034 -0.0053 0.0181 0.0058 0.0146 0.0044 0.0007 -0.0017 -0.0209 -0.0039 ( 61.40%) -0.7836* H 14 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0029 -0.0001 -0.0052 -0.0067 0.0145 252. (0.01543) BD*( 1) C 1 - H 15 ( 38.60%) 0.6213* C 1 s( 25.13%)p 2.97( 74.76%)d 0.00( 0.11%) 0.0001 -0.5012 -0.0131 -0.0005 0.0001 0.3666 -0.0042 0.0050 0.0012 0.3370 -0.0074 0.0089 -0.0011 0.7065 0.0164 0.0074 0.0028 -0.0034 -0.0053 -0.0181 -0.0058 -0.0146 -0.0044 0.0007 -0.0017 -0.0209 -0.0039 ( 61.40%) -0.7836* H 15 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0029 -0.0001 -0.0052 -0.0067 -0.0145 253. (0.02504) BD*( 1) C 2 - C 3 ( 49.00%) 0.7000* C 2 s( 34.57%)p 1.89( 65.37%)d 0.00( 0.07%) 0.0000 -0.5879 0.0002 -0.0005 -0.0003 -0.0045 -0.0002 0.0000 -0.0001 -0.3922 -0.0117 0.0038 0.0003 -0.7067 0.0126 0.0059 -0.0005 0.0001 -0.0002 -0.0012 0.0002 -0.0099 -0.0145 0.0129 0.0003 -0.0098 -0.0105 ( 51.00%) -0.7141* C 3 s( 35.65%)p 1.80( 64.24%)d 0.00( 0.11%) -0.0001 -0.5970 0.0047 -0.0017 -0.0011 -0.0068 -0.0013 -0.0006 -0.0003 0.4248 -0.0293 -0.0041 -0.0020 0.6789 0.0054 -0.0133 0.0024 0.0003 -0.0001 0.0002 0.0000 -0.0127 -0.0102 0.0154 -0.0044 -0.0241 -0.0011 254. (0.02507) BD*( 1) C 2 - C 7 ( 49.00%) 0.7000* C 2 s( 34.56%)p 1.89( 65.38%)d 0.00( 0.07%) 0.0000 -0.5878 0.0002 -0.0005 -0.0003 -0.0105 -0.0003 -0.0001 -0.0001 -0.3922 -0.0117 0.0038 0.0003 0.7067 -0.0126 -0.0059 0.0005 0.0001 -0.0002 0.0012 -0.0002 0.0099 0.0145 0.0130 0.0003 -0.0098 -0.0105 ( 51.00%) -0.7141* C 7 s( 35.64%)p 1.80( 64.24%)d 0.00( 0.11%) -0.0001 -0.5970 0.0047 -0.0017 -0.0011 -0.0114 -0.0014 -0.0007 -0.0003 0.4248 -0.0293 -0.0041 -0.0021 -0.6788 -0.0054 0.0133 -0.0024 0.0003 -0.0002 -0.0002 -0.0000 0.0127 0.0102 0.0154 -0.0044 -0.0241 -0.0011 255. (0.36220) BD*( 2) C 2 - C 7 ( 48.39%) 0.6956* C 2 s( 0.02%)p99.99( 99.96%)d 1.52( 0.02%) -0.0003 0.0123 0.0002 -0.0009 -0.0002 -0.9995 -0.0135 -0.0165 -0.0043 0.0006 0.0051 0.0025 -0.0001 -0.0042 -0.0002 0.0000 0.0000 -0.0102 -0.0069 0.0031 0.0074 0.0000 -0.0001 0.0037 -0.0003 0.0015 -0.0002 ( 51.61%) -0.7184* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0068 0.0009 0.0006 0.0000 -0.9995 -0.0117 -0.0171 -0.0044 -0.0036 0.0011 0.0001 -0.0004 0.0087 -0.0008 0.0010 -0.0002 -0.0008 0.0014 -0.0175 -0.0048 0.0005 -0.0004 0.0007 -0.0005 -0.0001 0.0003 256. (0.01492) BD*( 1) C 3 - C 4 ( 49.71%) 0.7051* C 3 s( 35.78%)p 1.79( 64.11%)d 0.00( 0.11%) 0.0000 -0.5979 0.0183 -0.0007 -0.0003 0.0001 0.0004 0.0004 0.0000 -0.7989 0.0173 0.0101 -0.0001 -0.0261 0.0408 -0.0056 0.0012 -0.0000 0.0001 0.0001 -0.0001 0.0059 -0.0015 0.0300 0.0018 0.0027 0.0108 ( 50.29%) -0.7091* C 4 s( 35.65%)p 1.80( 64.24%)d 0.00( 0.11%) -0.0001 -0.5970 0.0123 0.0008 -0.0002 -0.0002 -0.0003 -0.0000 -0.0001 0.7997 -0.0185 0.0121 0.0013 -0.0250 0.0420 0.0049 0.0017 0.0001 -0.0001 0.0000 -0.0000 -0.0053 0.0016 0.0312 0.0011 0.0027 0.0112 257. (0.31694) BD*( 2) C 3 - C 4 ( 50.35%) 0.7096* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0028 -0.0002 -0.0004 0.0001 0.9995 0.0155 0.0180 0.0031 0.0020 -0.0006 0.0001 0.0003 0.0063 -0.0008 -0.0000 -0.0001 0.0111 0.0074 -0.0112 0.0000 0.0004 -0.0002 -0.0001 0.0000 0.0002 -0.0004 ( 49.65%) -0.7046* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0006 -0.0002 -0.0003 -0.0001 0.9995 0.0186 -0.0163 0.0024 0.0008 0.0001 -0.0002 0.0001 0.0042 0.0003 -0.0001 0.0002 -0.0130 -0.0057 -0.0110 -0.0004 0.0001 -0.0001 -0.0004 0.0003 0.0001 -0.0001 258. (0.01390) BD*( 1) C 3 - H 12 ( 39.12%) 0.6255* C 3 s( 28.44%)p 2.52( 71.52%)d 0.00( 0.04%) 0.0004 -0.5329 -0.0185 0.0023 0.0013 0.0023 -0.0001 -0.0000 0.0002 0.4225 0.0133 -0.0009 -0.0021 -0.7324 -0.0058 -0.0011 0.0021 0.0000 -0.0001 0.0006 -0.0002 0.0125 0.0097 0.0053 -0.0004 -0.0105 -0.0064 ( 60.88%) -0.7803* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0008 -0.0000 -0.0104 0.0181 259. (0.01612) BD*( 1) C 4 - C 5 ( 49.92%) 0.7066* C 4 s( 35.66%)p 1.80( 64.23%)d 0.00( 0.11%) -0.0000 -0.5970 0.0129 -0.0006 0.0001 -0.0022 -0.0001 -0.0000 -0.0000 -0.4242 0.0457 -0.0013 0.0012 0.6783 0.0033 0.0124 0.0012 -0.0000 -0.0000 0.0000 0.0000 0.0126 0.0096 0.0150 -0.0056 -0.0245 -0.0008 ( 50.08%) -0.7076* C 5 s( 35.61%)p 1.81( 64.28%)d 0.00( 0.11%) -0.0000 -0.5966 0.0119 0.0001 -0.0003 -0.0004 -0.0001 -0.0000 0.0000 0.3774 0.0253 -0.0102 0.0018 -0.7058 0.0378 0.0074 0.0000 -0.0001 0.0000 0.0001 -0.0000 0.0179 0.0077 0.0194 -0.0077 -0.0170 -0.0028 260. (0.01365) BD*( 1) C 4 - H 11 ( 39.13%) 0.6256* C 4 s( 28.57%)p 2.50( 71.38%)d 0.00( 0.05%) 0.0004 -0.5341 -0.0208 0.0000 0.0000 0.0038 0.0001 0.0001 0.0000 -0.4208 -0.0071 0.0010 0.0009 -0.7324 -0.0141 0.0016 0.0018 0.0001 0.0001 0.0002 0.0000 -0.0149 -0.0082 0.0014 0.0013 -0.0111 -0.0064 ( 60.87%) -0.7802* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0010 -0.0001 0.0100 0.0178 261. (0.01612) BD*( 1) C 5 - C 6 ( 50.08%) 0.7076* C 5 s( 35.61%)p 1.81( 64.28%)d 0.00( 0.11%) 0.0000 0.5966 -0.0119 -0.0001 0.0003 0.0012 0.0001 0.0000 0.0000 -0.3774 -0.0253 0.0102 -0.0018 -0.7058 0.0378 0.0074 0.0000 0.0001 -0.0000 0.0001 -0.0000 0.0179 0.0077 -0.0194 0.0077 0.0170 0.0028 ( 49.92%) -0.7066* C 6 s( 35.66%)p 1.80( 64.23%)d 0.00( 0.11%) 0.0000 0.5970 -0.0129 0.0006 -0.0001 0.0027 0.0001 0.0000 0.0000 0.4242 -0.0457 0.0013 -0.0012 0.6783 0.0033 0.0124 0.0012 -0.0000 0.0000 0.0001 0.0000 0.0126 0.0096 -0.0150 0.0056 0.0245 0.0008 262. (0.32738) BD*( 2) C 5 - C 6 ( 50.26%) 0.7090* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.9995 0.0199 0.0159 0.0024 0.0017 0.0001 -0.0002 0.0001 0.0006 -0.0001 0.0002 0.0000 -0.0166 -0.0023 -0.0057 -0.0048 -0.0000 0.0000 0.0002 -0.0001 -0.0000 -0.0000 ( 49.74%) -0.7052* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0003 -0.0002 0.0000 -0.0000 0.9995 0.0187 -0.0154 0.0023 -0.0003 0.0002 0.0004 0.0002 -0.0036 0.0000 -0.0000 0.0001 -0.0039 0.0030 0.0167 0.0050 0.0003 0.0000 0.0004 -0.0002 -0.0002 0.0000 263. (0.01369) BD*( 1) C 5 - H 10 ( 39.17%) 0.6258* C 5 s( 28.67%)p 2.49( 71.28%)d 0.00( 0.05%) 0.0004 -0.5351 -0.0196 -0.0001 0.0006 0.0013 0.0001 0.0000 0.0000 -0.8442 -0.0155 -0.0016 0.0021 -0.0000 0.0000 -0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0147 0.0083 0.0117 0.0059 ( 60.83%) -0.7800* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0010 -0.0001 0.0205 0.0000 264. (0.01491) BD*( 1) C 6 - C 7 ( 50.29%) 0.7091* C 6 s( 35.65%)p 1.80( 64.24%)d 0.00( 0.11%) 0.0001 0.5970 -0.0123 -0.0008 0.0002 -0.0001 0.0002 0.0000 0.0001 -0.7997 0.0185 -0.0121 -0.0013 -0.0250 0.0420 0.0049 0.0017 -0.0001 0.0001 0.0000 -0.0000 -0.0053 0.0016 -0.0312 -0.0011 -0.0027 -0.0112 ( 49.71%) -0.7051* C 7 s( 35.78%)p 1.79( 64.11%)d 0.00( 0.11%) -0.0000 0.5979 -0.0183 0.0007 0.0003 0.0009 -0.0004 -0.0004 -0.0000 0.7990 -0.0173 -0.0101 0.0001 -0.0261 0.0408 -0.0056 0.0012 0.0000 -0.0001 0.0001 -0.0001 0.0059 -0.0015 -0.0300 -0.0018 -0.0027 -0.0108 265. (0.01365) BD*( 1) C 6 - H 9 ( 39.13%) 0.6256* C 6 s( 28.57%)p 2.50( 71.38%)d 0.00( 0.05%) -0.0004 0.5341 0.0208 -0.0000 -0.0000 -0.0023 -0.0001 -0.0001 -0.0000 0.4208 0.0071 -0.0010 -0.0009 -0.7324 -0.0141 0.0016 0.0018 -0.0001 -0.0001 0.0002 0.0000 -0.0149 -0.0082 -0.0014 -0.0013 0.0111 0.0064 ( 60.87%) -0.7802* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0010 0.0001 -0.0100 0.0178 266. (0.01390) BD*( 1) C 7 - H 8 ( 39.12%) 0.6255* C 7 s( 28.43%)p 2.52( 71.52%)d 0.00( 0.04%) -0.0004 0.5329 0.0185 -0.0023 -0.0013 -0.0012 0.0001 0.0000 -0.0002 -0.4225 -0.0133 0.0009 0.0021 -0.7325 -0.0058 -0.0011 0.0021 -0.0001 0.0001 0.0006 -0.0002 0.0125 0.0097 -0.0053 0.0004 0.0105 0.0064 ( 60.88%) -0.7803* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0008 0.0000 0.0104 0.0181 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 90.0 89.6 90.0 86.4 3.2 90.0 270.7 1.1 2. BD ( 1) C 1 -Cl 13 90.0 337.9 90.0 340.5 2.7 -- -- -- 6. BD ( 1) C 2 - C 7 149.6 90.1 -- -- -- 30.1 272.0 1.0 7. BD ( 2) C 2 - C 7 149.6 90.1 90.2 179.6 89.5 89.5 180.2 89.6 8. BD ( 1) C 3 - C 4 90.0 90.0 -- -- -- 91.7 270.0 1.7 9. BD ( 2) C 3 - C 4 90.0 90.0 90.3 180.1 90.1 89.7 0.0 90.0 11. BD ( 1) C 4 - C 5 149.9 89.9 151.4 89.7 1.5 -- -- -- 13. BD ( 1) C 5 - C 6 149.9 269.9 -- -- -- 28.6 89.6 1.5 14. BD ( 2) C 5 - C 6 149.9 269.9 90.0 180.1 89.9 89.8 180.0 89.9 16. BD ( 1) C 6 - C 7 90.0 270.0 88.3 270.0 1.7 -- -- -- 32. LP ( 2)Cl 13 -- -- 0.0 0.0 -- -- -- -- 33. LP ( 3)Cl 13 -- -- 90.0 251.5 -- -- -- -- 255. BD*( 2) C 2 - C 7 149.6 90.1 90.2 179.6 89.5 89.5 180.2 89.6 257. BD*( 2) C 3 - C 4 90.0 90.0 90.3 180.1 90.1 89.7 0.0 90.0 262. BD*( 2) C 5 - C 6 149.9 269.9 90.0 180.1 89.9 89.8 180.0 89.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 78. RY*( 1) C 3 1.45 1.97 0.048 1. BD ( 1) C 1 - C 2 /166. RY*( 1) C 7 1.45 1.97 0.048 1. BD ( 1) C 1 - C 2 /213. RY*( 1)Cl 13 0.53 1.31 0.024 1. BD ( 1) C 1 - C 2 /253. BD*( 1) C 2 - C 3 2.22 1.23 0.047 1. BD ( 1) C 1 - C 2 /254. BD*( 1) C 2 - C 7 2.22 1.23 0.047 1. BD ( 1) C 1 - C 2 /256. BD*( 1) C 3 - C 4 2.15 1.24 0.046 1. BD ( 1) C 1 - C 2 /264. BD*( 1) C 6 - C 7 2.15 1.24 0.046 2. BD ( 1) C 1 -Cl 13 / 58. RY*( 3) C 2 0.95 1.44 0.033 2. BD ( 1) C 1 -Cl 13 /255. BD*( 2) C 2 - C 7 2.80 0.64 0.042 3. BD ( 1) C 1 - H 14 / 57. RY*( 2) C 2 0.91 1.67 0.035 3. BD ( 1) C 1 - H 14 /214. RY*( 2)Cl 13 0.62 1.18 0.024 3. BD ( 1) C 1 - H 14 /250. BD*( 1) C 1 -Cl 13 1.15 0.61 0.024 3. BD ( 1) C 1 - H 14 /254. BD*( 1) C 2 - C 7 3.80 1.09 0.058 3. BD ( 1) C 1 - H 14 /255. BD*( 2) C 2 - C 7 0.95 0.56 0.023 4. BD ( 1) C 1 - H 15 / 57. RY*( 2) C 2 0.91 1.67 0.035 4. BD ( 1) C 1 - H 15 /214. RY*( 2)Cl 13 0.62 1.18 0.024 4. BD ( 1) C 1 - H 15 /250. BD*( 1) C 1 -Cl 13 1.15 0.61 0.024 4. BD ( 1) C 1 - H 15 /253. BD*( 1) C 2 - C 3 3.78 1.09 0.058 4. BD ( 1) C 1 - H 15 /255. BD*( 2) C 2 - C 7 0.78 0.56 0.020 5. BD ( 1) C 2 - C 3 / 34. RY*( 1) C 1 1.09 1.32 0.034 5. BD ( 1) C 2 - C 3 /100. RY*( 1) C 4 1.51 1.96 0.049 5. BD ( 1) C 2 - C 3 /101. RY*( 2) C 4 1.37 2.03 0.047 5. BD ( 1) C 2 - C 3 /166. RY*( 1) C 7 1.22 2.00 0.044 5. BD ( 1) C 2 - C 3 /249. BD*( 1) C 1 - C 2 2.07 1.11 0.043 5. BD ( 1) C 2 - C 3 /252. BD*( 1) C 1 - H 15 0.71 1.09 0.025 5. BD ( 1) C 2 - C 3 /254. BD*( 1) C 2 - C 7 3.64 1.26 0.061 5. BD ( 1) C 2 - C 3 /256. BD*( 1) C 3 - C 4 3.00 1.27 0.055 5. BD ( 1) C 2 - C 3 /258. BD*( 1) C 3 - H 12 1.01 1.13 0.030 5. BD ( 1) C 2 - C 3 /260. BD*( 1) C 4 - H 11 2.19 1.14 0.045 5. BD ( 1) C 2 - C 3 /266. BD*( 1) C 7 - H 8 2.42 1.13 0.047 6. BD ( 1) C 2 - C 7 / 34. RY*( 1) C 1 1.09 1.32 0.034 6. BD ( 1) C 2 - C 7 / 78. RY*( 1) C 3 1.22 2.00 0.044 6. BD ( 1) C 2 - C 7 /144. RY*( 1) C 6 1.50 1.96 0.049 6. BD ( 1) C 2 - C 7 /145. RY*( 2) C 6 1.37 2.03 0.047 6. BD ( 1) C 2 - C 7 /249. BD*( 1) C 1 - C 2 2.07 1.11 0.043 6. BD ( 1) C 2 - C 7 /251. BD*( 1) C 1 - H 14 0.72 1.09 0.025 6. BD ( 1) C 2 - C 7 /253. BD*( 1) C 2 - C 3 3.64 1.26 0.061 6. BD ( 1) C 2 - C 7 /258. BD*( 1) C 3 - H 12 2.42 1.13 0.047 6. BD ( 1) C 2 - C 7 /264. BD*( 1) C 6 - C 7 3.00 1.27 0.055 6. BD ( 1) C 2 - C 7 /265. BD*( 1) C 6 - H 9 2.19 1.14 0.045 6. BD ( 1) C 2 - C 7 /266. BD*( 1) C 7 - H 8 1.01 1.13 0.030 7. BD ( 2) C 2 - C 7 / 36. RY*( 3) C 1 0.58 1.20 0.026 7. BD ( 2) C 2 - C 7 / 80. RY*( 3) C 3 1.18 0.75 0.029 7. BD ( 2) C 2 - C 7 /146. RY*( 3) C 6 1.03 0.71 0.027 7. BD ( 2) C 2 - C 7 /250. BD*( 1) C 1 -Cl 13 8.09 0.33 0.050 7. BD ( 2) C 2 - C 7 /251. BD*( 1) C 1 - H 14 0.89 0.65 0.023 7. BD ( 2) C 2 - C 7 /252. BD*( 1) C 1 - H 15 0.53 0.65 0.018 7. BD ( 2) C 2 - C 7 /257. BD*( 2) C 3 - C 4 20.04 0.28 0.068 7. BD ( 2) C 2 - C 7 /262. BD*( 2) C 5 - C 6 19.72 0.28 0.067 8. BD ( 1) C 3 - C 4 / 56. RY*( 1) C 2 1.17 1.94 0.043 8. BD ( 1) C 3 - C 4 / 57. RY*( 2) C 2 1.26 1.84 0.043 8. BD ( 1) C 3 - C 4 /122. RY*( 1) C 5 1.26 1.98 0.045 8. BD ( 1) C 3 - C 4 /123. RY*( 2) C 5 1.32 2.04 0.047 8. BD ( 1) C 3 - C 4 /249. BD*( 1) C 1 - C 2 3.63 1.12 0.057 8. BD ( 1) C 3 - C 4 /253. BD*( 1) C 2 - C 3 3.35 1.26 0.058 8. BD ( 1) C 3 - C 4 /258. BD*( 1) C 3 - H 12 1.03 1.14 0.031 8. BD ( 1) C 3 - C 4 /259. BD*( 1) C 4 - C 5 2.64 1.27 0.052 8. BD ( 1) C 3 - C 4 /260. BD*( 1) C 4 - H 11 0.96 1.14 0.030 8. BD ( 1) C 3 - C 4 /263. BD*( 1) C 5 - H 10 2.40 1.14 0.047 9. BD ( 2) C 3 - C 4 /124. RY*( 3) C 5 1.01 0.73 0.027 9. BD ( 2) C 3 - C 4 /255. BD*( 2) C 2 - C 7 20.66 0.28 0.069 9. BD ( 2) C 3 - C 4 /262. BD*( 2) C 5 - C 6 20.54 0.28 0.068 10. BD ( 1) C 3 - H 12 / 56. RY*( 1) C 2 1.65 1.75 0.048 10. BD ( 1) C 3 - H 12 / 59. RY*( 4) C 2 0.63 2.94 0.039 10. BD ( 1) C 3 - H 12 /100. RY*( 1) C 4 1.33 1.77 0.043 10. BD ( 1) C 3 - H 12 /253. BD*( 1) C 2 - C 3 0.80 1.08 0.026 10. BD ( 1) C 3 - H 12 /254. BD*( 1) C 2 - C 7 4.69 1.08 0.064 10. BD ( 1) C 3 - H 12 /256. BD*( 1) C 3 - C 4 0.69 1.09 0.024 10. BD ( 1) C 3 - H 12 /259. BD*( 1) C 4 - C 5 3.74 1.08 0.057 10. BD ( 1) C 3 - H 12 /260. BD*( 1) C 4 - H 11 0.50 0.95 0.020 11. BD ( 1) C 4 - C 5 / 78. RY*( 1) C 3 0.90 2.00 0.038 11. BD ( 1) C 4 - C 5 / 79. RY*( 2) C 3 1.83 1.85 0.052 11. BD ( 1) C 4 - C 5 /144. RY*( 1) C 6 1.29 1.96 0.045 11. BD ( 1) C 4 - C 5 /145. RY*( 2) C 6 1.35 2.03 0.047 11. BD ( 1) C 4 - C 5 /256. BD*( 1) C 3 - C 4 2.70 1.27 0.052 11. BD ( 1) C 4 - C 5 /258. BD*( 1) C 3 - H 12 2.55 1.14 0.048 11. BD ( 1) C 4 - C 5 /260. BD*( 1) C 4 - H 11 0.97 1.14 0.030 11. BD ( 1) C 4 - C 5 /261. BD*( 1) C 5 - C 6 2.62 1.27 0.052 11. BD ( 1) C 4 - C 5 /263. BD*( 1) C 5 - H 10 0.93 1.14 0.029 11. BD ( 1) C 4 - C 5 /265. BD*( 1) C 6 - H 9 2.47 1.14 0.047 12. BD ( 1) C 4 - H 11 / 78. RY*( 1) C 3 1.59 1.81 0.048 12. BD ( 1) C 4 - H 11 / 82. RY*( 5) C 3 0.59 2.09 0.032 12. BD ( 1) C 4 - H 11 /122. RY*( 1) C 5 1.45 1.79 0.046 12. BD ( 1) C 4 - H 11 /253. BD*( 1) C 2 - C 3 3.85 1.08 0.058 12. BD ( 1) C 4 - H 11 /256. BD*( 1) C 3 - C 4 0.60 1.09 0.023 12. BD ( 1) C 4 - H 11 /259. BD*( 1) C 4 - C 5 0.59 1.08 0.023 12. BD ( 1) C 4 - H 11 /261. BD*( 1) C 5 - C 6 3.79 1.08 0.057 12. BD ( 1) C 4 - H 11 /263. BD*( 1) C 5 - H 10 0.50 0.96 0.020 13. BD ( 1) C 5 - C 6 /100. RY*( 1) C 4 1.29 1.96 0.045 13. BD ( 1) C 5 - C 6 /101. RY*( 2) C 4 1.35 2.03 0.047 13. BD ( 1) C 5 - C 6 /166. RY*( 1) C 7 0.90 2.00 0.038 13. BD ( 1) C 5 - C 6 /167. RY*( 2) C 7 1.83 1.85 0.052 13. BD ( 1) C 5 - C 6 /259. BD*( 1) C 4 - C 5 2.62 1.27 0.052 13. BD ( 1) C 5 - C 6 /260. BD*( 1) C 4 - H 11 2.47 1.14 0.047 13. BD ( 1) C 5 - C 6 /263. BD*( 1) C 5 - H 10 0.93 1.14 0.029 13. BD ( 1) C 5 - C 6 /264. BD*( 1) C 6 - C 7 2.70 1.27 0.052 13. BD ( 1) C 5 - C 6 /265. BD*( 1) C 6 - H 9 0.97 1.14 0.030 13. BD ( 1) C 5 - C 6 /266. BD*( 1) C 7 - H 8 2.55 1.14 0.048 14. BD ( 2) C 5 - C 6 /102. RY*( 3) C 4 1.09 0.71 0.027 14. BD ( 2) C 5 - C 6 /168. RY*( 3) C 7 0.69 0.75 0.022 14. BD ( 2) C 5 - C 6 /255. BD*( 2) C 2 - C 7 21.08 0.28 0.069 14. BD ( 2) C 5 - C 6 /257. BD*( 2) C 3 - C 4 19.73 0.28 0.067 15. BD ( 1) C 5 - H 10 /100. RY*( 1) C 4 1.51 1.77 0.046 15. BD ( 1) C 5 - H 10 /144. RY*( 1) C 6 1.51 1.77 0.046 15. BD ( 1) C 5 - H 10 /256. BD*( 1) C 3 - C 4 3.86 1.09 0.058 15. BD ( 1) C 5 - H 10 /259. BD*( 1) C 4 - C 5 0.58 1.08 0.022 15. BD ( 1) C 5 - H 10 /261. BD*( 1) C 5 - C 6 0.58 1.08 0.022 15. BD ( 1) C 5 - H 10 /264. BD*( 1) C 6 - C 7 3.86 1.09 0.058 16. BD ( 1) C 6 - C 7 / 56. RY*( 1) C 2 1.17 1.94 0.043 16. BD ( 1) C 6 - C 7 / 57. RY*( 2) C 2 1.26 1.84 0.043 16. BD ( 1) C 6 - C 7 /122. RY*( 1) C 5 1.26 1.98 0.045 16. BD ( 1) C 6 - C 7 /123. RY*( 2) C 5 1.32 2.04 0.047 16. BD ( 1) C 6 - C 7 /249. BD*( 1) C 1 - C 2 3.63 1.12 0.057 16. BD ( 1) C 6 - C 7 /254. BD*( 1) C 2 - C 7 3.35 1.26 0.058 16. BD ( 1) C 6 - C 7 /261. BD*( 1) C 5 - C 6 2.64 1.27 0.052 16. BD ( 1) C 6 - C 7 /263. BD*( 1) C 5 - H 10 2.40 1.14 0.047 16. BD ( 1) C 6 - C 7 /265. BD*( 1) C 6 - H 9 0.96 1.14 0.030 16. BD ( 1) C 6 - C 7 /266. BD*( 1) C 7 - H 8 1.03 1.14 0.031 17. BD ( 1) C 6 - H 9 /122. RY*( 1) C 5 1.45 1.79 0.046 17. BD ( 1) C 6 - H 9 /166. RY*( 1) C 7 1.59 1.81 0.048 17. BD ( 1) C 6 - H 9 /170. RY*( 5) C 7 0.59 2.09 0.032 17. BD ( 1) C 6 - H 9 /254. BD*( 1) C 2 - C 7 3.85 1.08 0.058 17. BD ( 1) C 6 - H 9 /259. BD*( 1) C 4 - C 5 3.79 1.08 0.057 17. BD ( 1) C 6 - H 9 /261. BD*( 1) C 5 - C 6 0.59 1.08 0.023 17. BD ( 1) C 6 - H 9 /263. BD*( 1) C 5 - H 10 0.50 0.96 0.020 17. BD ( 1) C 6 - H 9 /264. BD*( 1) C 6 - C 7 0.60 1.09 0.023 18. BD ( 1) C 7 - H 8 / 56. RY*( 1) C 2 1.65 1.75 0.048 18. BD ( 1) C 7 - H 8 / 59. RY*( 4) C 2 0.63 2.94 0.039 18. BD ( 1) C 7 - H 8 /144. RY*( 1) C 6 1.33 1.77 0.043 18. BD ( 1) C 7 - H 8 /253. BD*( 1) C 2 - C 3 4.69 1.08 0.064 18. BD ( 1) C 7 - H 8 /254. BD*( 1) C 2 - C 7 0.80 1.08 0.026 18. BD ( 1) C 7 - H 8 /261. BD*( 1) C 5 - C 6 3.74 1.08 0.057 18. BD ( 1) C 7 - H 8 /264. BD*( 1) C 6 - C 7 0.69 1.09 0.024 18. BD ( 1) C 7 - H 8 /265. BD*( 1) C 6 - H 9 0.50 0.95 0.020 19. CR ( 1) C 1 / 56. RY*( 1) C 2 1.26 11.34 0.107 19. CR ( 1) C 1 /250. BD*( 1) C 1 -Cl 13 2.62 10.18 0.148 19. CR ( 1) C 1 /253. BD*( 1) C 2 - C 3 0.65 10.67 0.075 19. CR ( 1) C 1 /254. BD*( 1) C 2 - C 7 0.65 10.67 0.075 20. CR ( 1) C 2 / 35. RY*( 2) C 1 0.97 10.66 0.091 20. CR ( 1) C 2 / 79. RY*( 2) C 3 1.56 11.19 0.118 20. CR ( 1) C 2 /167. RY*( 2) C 7 1.56 11.19 0.118 20. CR ( 1) C 2 /256. BD*( 1) C 3 - C 4 0.66 10.61 0.075 20. CR ( 1) C 2 /264. BD*( 1) C 6 - C 7 0.66 10.61 0.075 21. CR ( 1) C 3 / 56. RY*( 1) C 2 0.60 11.27 0.073 21. CR ( 1) C 3 / 57. RY*( 2) C 2 1.66 11.16 0.122 21. CR ( 1) C 3 /101. RY*( 2) C 4 1.59 11.36 0.120 21. CR ( 1) C 3 /249. BD*( 1) C 1 - C 2 0.80 10.45 0.082 21. CR ( 1) C 3 /254. BD*( 1) C 2 - C 7 0.86 10.59 0.086 21. CR ( 1) C 3 /259. BD*( 1) C 4 - C 5 0.72 10.60 0.078 22. CR ( 1) C 4 / 79. RY*( 2) C 3 0.99 11.18 0.094 22. CR ( 1) C 4 /123. RY*( 2) C 5 1.50 11.38 0.117 22. CR ( 1) C 4 /253. BD*( 1) C 2 - C 3 0.74 10.59 0.080 22. CR ( 1) C 4 /261. BD*( 1) C 5 - C 6 0.69 10.60 0.077 23. CR ( 1) C 5 /101. RY*( 2) C 4 1.41 11.36 0.113 23. CR ( 1) C 5 /145. RY*( 2) C 6 1.41 11.36 0.113 23. CR ( 1) C 5 /256. BD*( 1) C 3 - C 4 0.72 10.60 0.078 23. CR ( 1) C 5 /264. BD*( 1) C 6 - C 7 0.72 10.60 0.078 24. CR ( 1) C 6 /123. RY*( 2) C 5 1.50 11.38 0.117 24. CR ( 1) C 6 /167. RY*( 2) C 7 0.99 11.18 0.094 24. CR ( 1) C 6 /254. BD*( 1) C 2 - C 7 0.74 10.59 0.080 24. CR ( 1) C 6 /259. BD*( 1) C 4 - C 5 0.69 10.60 0.077 25. CR ( 1) C 7 / 56. RY*( 1) C 2 0.60 11.27 0.073 25. CR ( 1) C 7 / 57. RY*( 2) C 2 1.66 11.16 0.122 25. CR ( 1) C 7 /145. RY*( 2) C 6 1.59 11.36 0.120 25. CR ( 1) C 7 /249. BD*( 1) C 1 - C 2 0.80 10.45 0.082 25. CR ( 1) C 7 /253. BD*( 1) C 2 - C 3 0.86 10.59 0.086 25. CR ( 1) C 7 /261. BD*( 1) C 5 - C 6 0.72 10.60 0.078 27. CR ( 2)Cl 13 / 38. RY*( 5) C 1 0.84 11.40 0.087 31. LP ( 1)Cl 13 / 38. RY*( 5) C 1 1.37 1.92 0.046 32. LP ( 2)Cl 13 / 37. RY*( 4) C 1 0.63 1.42 0.027 32. LP ( 2)Cl 13 /251. BD*( 1) C 1 - H 14 2.48 0.71 0.037 32. LP ( 2)Cl 13 /252. BD*( 1) C 1 - H 15 2.48 0.71 0.037 33. LP ( 3)Cl 13 / 35. RY*( 2) C 1 0.90 0.95 0.026 33. LP ( 3)Cl 13 /249. BD*( 1) C 1 - C 2 3.02 0.74 0.042 33. LP ( 3)Cl 13 /251. BD*( 1) C 1 - H 14 0.74 0.72 0.021 33. LP ( 3)Cl 13 /252. BD*( 1) C 1 - H 15 0.74 0.72 0.021 33. LP ( 3)Cl 13 /255. BD*( 2) C 2 - C 7 0.69 0.36 0.015 255. BD*( 2) C 2 - C 7 /168. RY*( 3) C 7 2.48 0.46 0.071 255. BD*( 2) C 2 - C 7 /250. BD*( 1) C 1 -Cl 13 16.11 0.05 0.054 255. BD*( 2) C 2 - C 7 /252. BD*( 1) C 1 - H 15 0.57 0.36 0.030 257. BD*( 2) C 3 - C 4 / 80. RY*( 3) C 3 1.41 0.46 0.057 257. BD*( 2) C 3 - C 4 /102. RY*( 3) C 4 2.32 0.43 0.070 262. BD*( 2) C 5 - C 6 /124. RY*( 3) C 5 2.28 0.45 0.071 262. BD*( 2) C 5 - C 6 /138. RY*( 17) C 5 0.51 0.42 0.032 262. BD*( 2) C 5 - C 6 /146. RY*( 3) C 6 2.39 0.42 0.070 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H7Cl) 1. BD ( 1) C 1 - C 2 1.98343 -0.67289 254(g),253(g),264(v),256(v) 78(v),166(v),213(v) 2. BD ( 1) C 1 -Cl 13 1.98185 -0.62032 255(v),58(v) 3. BD ( 1) C 1 - H 14 1.98461 -0.53603 254(v),250(g),255(v),57(v) 214(v) 4. BD ( 1) C 1 - H 15 1.98461 -0.53603 253(v),250(g),255(v),57(v) 214(v) 5. BD ( 1) C 2 - C 3 1.97333 -0.70348 254(g),256(g),266(v),260(v) 249(g),100(v),101(v),166(v) 34(v),258(g),252(v) 6. BD ( 1) C 2 - C 7 1.97334 -0.70344 253(g),264(g),258(v),265(v) 249(g),144(v),145(v),78(v) 34(v),266(g),251(v) 7. BD ( 2) C 2 - C 7 1.64591 -0.25978 257(v),262(v),250(v),80(v) 146(v),251(v),36(v),252(v) 8. BD ( 1) C 3 - C 4 1.97840 -0.70506 249(v),253(g),259(g),263(v) 123(v),57(v),122(v),56(v) 258(g),260(g) 9. BD ( 2) C 3 - C 4 1.65941 -0.25914 255(v),262(v),124(v) 10. BD ( 1) C 3 - H 12 1.97851 -0.52036 254(v),259(v),56(v),100(v) 253(g),256(g),59(v) 11. BD ( 1) C 4 - C 5 1.97934 -0.70386 256(g),261(g),258(v),265(v) 79(v),145(v),144(v),260(g) 263(g),78(v) 12. BD ( 1) C 4 - H 11 1.97921 -0.51905 253(v),261(v),78(v),122(v) 256(g),82(v),259(g) 13. BD ( 1) C 5 - C 6 1.97934 -0.70385 264(g),259(g),266(v),260(v) 167(v),101(v),100(v),265(g) 263(g),166(v) 14. BD ( 2) C 5 - C 6 1.65145 -0.25821 255(v),257(v),102(v),168(v) 15. BD ( 1) C 5 - H 10 1.97934 -0.51970 256(v),264(v),100(v),144(v) 259(g),261(g) 16. BD ( 1) C 6 - C 7 1.97839 -0.70505 249(v),254(g),261(g),263(v) 123(v),57(v),122(v),56(v) 266(g),265(g) 17. BD ( 1) C 6 - H 9 1.97921 -0.51905 254(v),259(v),166(v),122(v) 264(g),170(v),261(g) 18. BD ( 1) C 7 - H 8 1.97851 -0.52036 253(v),261(v),56(v),144(v) 254(g),264(g),59(v) 19. CR ( 1) C 1 1.99898 -10.10842 250(g),56(v),254(v),253(v) 20. CR ( 1) C 2 1.99899 -10.04757 79(v),167(v),35(v),256(v) 264(v) 21. CR ( 1) C 3 1.99904 -10.03496 57(v),101(v),254(v),249(v) 259(v),56(v) 22. CR ( 1) C 4 1.99916 -10.03640 123(v),79(v),253(v),261(v) 23. CR ( 1) C 5 1.99915 -10.03714 101(v),145(v),256(v),264(v) 24. CR ( 1) C 6 1.99916 -10.03640 123(v),167(v),254(v),259(v) 25. CR ( 1) C 7 1.99904 -10.03496 57(v),145(v),253(v),249(v) 261(v),56(v) 26. CR ( 1)Cl 13 2.00000 -100.35784 27. CR ( 2)Cl 13 1.99983 -10.38207 38(v) 28. CR ( 3)Cl 13 1.99996 -7.21597 29. CR ( 4)Cl 13 1.99999 -7.21050 30. CR ( 5)Cl 13 1.99999 -7.20934 31. LP ( 1)Cl 13 1.99736 -0.90300 38(v) 32. LP ( 2)Cl 13 1.98213 -0.31958 251(v),252(v),37(v) 33. LP ( 3)Cl 13 1.97821 -0.33355 249(v),35(v),255(r),251(v) 252(v) 34. RY*( 1) C 1 0.00520 0.61191 35. RY*( 2) C 1 0.00342 0.61288 36. RY*( 3) C 1 0.00187 0.93644 37. RY*( 4) C 1 0.00168 1.10496 38. RY*( 5) C 1 0.00116 1.02070 39. RY*( 6) C 1 0.00028 0.87595 40. RY*( 7) C 1 0.00026 2.27784 41. RY*( 8) C 1 0.00016 0.66739 42. RY*( 9) C 1 0.00013 1.18477 43. RY*( 10) C 1 0.00004 1.05210 44. RY*( 11) C 1 0.00002 1.87334 45. RY*( 12) C 1 0.00001 2.82279 46. RY*( 13) C 1 0.00001 0.90507 47. RY*( 14) C 1 0.00000 3.15370 48. RY*( 15) C 1 0.00000 2.05297 49. RY*( 16) C 1 0.00001 3.44440 50. RY*( 17) C 1 0.00000 20.89995 51. RY*( 18) C 1 0.00001 3.45787 52. RY*( 19) C 1 0.00001 2.22468 53. RY*( 20) C 1 0.00001 3.19931 54. RY*( 21) C 1 0.00000 3.14522 55. RY*( 22) C 1 0.00000 2.94331 56. RY*( 1) C 2 0.00664 1.23292 57. RY*( 2) C 2 0.00360 1.13001 58. RY*( 3) C 2 0.00338 0.81875 59. RY*( 4) C 2 0.00116 2.42439 60. RY*( 5) C 2 0.00096 1.76181 61. RY*( 6) C 2 0.00047 1.67754 62. RY*( 7) C 2 0.00042 2.66253 63. RY*( 8) C 2 0.00034 1.39795 64. RY*( 9) C 2 0.00020 1.78690 65. RY*( 10) C 2 0.00013 3.27127 66. RY*( 11) C 2 0.00010 2.52096 67. RY*( 12) C 2 0.00007 2.17037 68. RY*( 13) C 2 0.00006 2.97480 69. RY*( 14) C 2 0.00004 3.16978 70. RY*( 15) C 2 0.00002 1.68020 71. RY*( 16) C 2 0.00000 1.14447 72. RY*( 17) C 2 0.00001 1.79493 73. RY*( 18) C 2 0.00000 2.74670 74. RY*( 19) C 2 0.00000 19.10230 75. RY*( 20) C 2 0.00000 3.38692 76. RY*( 21) C 2 0.00000 3.28054 77. RY*( 22) C 2 0.00000 1.56566 78. RY*( 1) C 3 0.00623 1.29579 79. RY*( 2) C 3 0.00252 1.14632 80. RY*( 3) C 3 0.00115 0.48587 81. RY*( 4) C 3 0.00108 1.44876 82. RY*( 5) C 3 0.00056 1.56979 83. RY*( 6) C 3 0.00039 2.77613 84. RY*( 7) C 3 0.00031 1.56233 85. RY*( 8) C 3 0.00023 1.22457 86. RY*( 9) C 3 0.00016 1.71094 87. RY*( 10) C 3 0.00012 2.04242 88. RY*( 11) C 3 0.00004 3.92236 89. RY*( 12) C 3 0.00005 2.32372 90. RY*( 13) C 3 0.00003 1.14955 91. RY*( 14) C 3 0.00003 1.49506 92. RY*( 15) C 3 0.00001 2.84353 93. RY*( 16) C 3 0.00000 3.26060 94. RY*( 17) C 3 0.00000 20.16800 95. RY*( 18) C 3 0.00001 2.72666 96. RY*( 19) C 3 0.00000 1.93097 97. RY*( 20) C 3 0.00000 3.05089 98. RY*( 21) C 3 0.00000 1.45020 99. RY*( 22) C 3 0.00000 2.71687 100. RY*( 1) C 4 0.00660 1.25199 101. RY*( 2) C 4 0.00224 1.32348 102. RY*( 3) C 4 0.00086 0.44841 103. RY*( 4) C 4 0.00072 1.70834 104. RY*( 5) C 4 0.00057 1.71838 105. RY*( 6) C 4 0.00036 3.01208 106. RY*( 7) C 4 0.00023 1.96729 107. RY*( 8) C 4 0.00011 1.92698 108. RY*( 9) C 4 0.00006 2.29269 109. RY*( 10) C 4 0.00007 1.51194 110. RY*( 11) C 4 0.00003 1.80909 111. RY*( 12) C 4 0.00003 2.26738 112. RY*( 13) C 4 0.00001 1.53657 113. RY*( 14) C 4 0.00001 1.77893 114. RY*( 15) C 4 0.00000 1.76181 115. RY*( 16) C 4 0.00001 3.13028 116. RY*( 17) C 4 0.00000 1.75056 117. RY*( 18) C 4 0.00000 1.53090 118. RY*( 19) C 4 0.00000 2.71932 119. RY*( 20) C 4 0.00000 3.18660 120. RY*( 21) C 4 0.00000 20.48833 121. RY*( 22) C 4 0.00000 2.71245 122. RY*( 1) C 5 0.00636 1.27095 123. RY*( 2) C 5 0.00219 1.33909 124. RY*( 3) C 5 0.00089 0.47454 125. RY*( 4) C 5 0.00074 1.72292 126. RY*( 5) C 5 0.00071 1.33007 127. RY*( 6) C 5 0.00036 3.03470 128. RY*( 7) C 5 0.00019 1.87537 129. RY*( 8) C 5 0.00013 1.36349 130. RY*( 9) C 5 0.00007 2.45571 131. RY*( 10) C 5 0.00006 2.74617 132. RY*( 11) C 5 0.00003 2.95208 133. RY*( 12) C 5 0.00002 2.91683 134. RY*( 13) C 5 0.00000 1.29438 135. RY*( 14) C 5 0.00000 2.92022 136. RY*( 15) C 5 0.00000 2.13443 137. RY*( 16) C 5 0.00000 1.43428 138. RY*( 17) C 5 0.00000 0.43800 139. RY*( 18) C 5 0.00000 2.78359 140. RY*( 19) C 5 0.00000 18.87196 141. RY*( 20) C 5 0.00000 3.37410 142. RY*( 21) C 5 0.00000 2.14777 143. RY*( 22) C 5 0.00000 2.99721 144. RY*( 1) C 6 0.00660 1.25200 145. RY*( 2) C 6 0.00224 1.32349 146. RY*( 3) C 6 0.00086 0.44569 147. RY*( 4) C 6 0.00072 1.70719 148. RY*( 5) C 6 0.00057 1.71826 149. RY*( 6) C 6 0.00036 3.01416 150. RY*( 7) C 6 0.00023 1.96678 151. RY*( 8) C 6 0.00011 1.92650 152. RY*( 9) C 6 0.00006 2.29296 153. RY*( 10) C 6 0.00007 1.51354 154. RY*( 11) C 6 0.00003 1.79244 155. RY*( 12) C 6 0.00003 2.28428 156. RY*( 13) C 6 0.00001 3.03080 157. RY*( 14) C 6 0.00001 1.73530 158. RY*( 15) C 6 0.00000 1.78900 159. RY*( 16) C 6 0.00000 2.69514 160. RY*( 17) C 6 0.00000 2.72789 161. RY*( 18) C 6 0.00000 1.59672 162. RY*( 19) C 6 0.00000 20.52140 163. RY*( 20) C 6 0.00000 3.27099 164. RY*( 21) C 6 0.00001 1.39890 165. RY*( 22) C 6 0.00000 1.83040 166. RY*( 1) C 7 0.00623 1.29580 167. RY*( 2) C 7 0.00252 1.14599 168. RY*( 3) C 7 0.00119 0.48827 169. RY*( 4) C 7 0.00109 1.48625 170. RY*( 5) C 7 0.00056 1.56756 171. RY*( 6) C 7 0.00039 2.75830 172. RY*( 7) C 7 0.00031 1.51450 173. RY*( 8) C 7 0.00023 1.23556 174. RY*( 9) C 7 0.00016 1.70805 175. RY*( 10) C 7 0.00012 2.05498 176. RY*( 11) C 7 0.00004 3.92861 177. RY*( 12) C 7 0.00005 2.32412 178. RY*( 13) C 7 0.00003 1.14715 179. RY*( 14) C 7 0.00003 1.49610 180. RY*( 15) C 7 0.00001 2.88238 181. RY*( 16) C 7 0.00000 3.25522 182. RY*( 17) C 7 0.00000 20.16796 183. RY*( 18) C 7 0.00001 2.73203 184. RY*( 19) C 7 0.00000 1.93325 185. RY*( 20) C 7 0.00000 3.02555 186. RY*( 21) C 7 0.00000 1.43870 187. RY*( 22) C 7 0.00000 2.71463 188. RY*( 1) H 8 0.00079 1.26624 189. RY*( 2) H 8 0.00018 1.95773 190. RY*( 3) H 8 0.00015 2.14047 191. RY*( 4) H 8 0.00004 2.57587 192. RY*( 5) H 8 0.00005 2.53537 193. RY*( 1) H 9 0.00056 1.12792 194. RY*( 2) H 9 0.00019 1.91717 195. RY*( 3) H 9 0.00017 2.15691 196. RY*( 4) H 9 0.00005 2.58437 197. RY*( 5) H 9 0.00004 2.61416 198. RY*( 1) H 10 0.00041 1.18405 199. RY*( 2) H 10 0.00019 1.91503 200. RY*( 3) H 10 0.00016 2.13905 201. RY*( 4) H 10 0.00005 2.54722 202. RY*( 5) H 10 0.00003 2.60854 203. RY*( 1) H 11 0.00056 1.12792 204. RY*( 2) H 11 0.00019 1.91717 205. RY*( 3) H 11 0.00017 2.15691 206. RY*( 4) H 11 0.00005 2.58437 207. RY*( 5) H 11 0.00004 2.61416 208. RY*( 1) H 12 0.00079 1.26624 209. RY*( 2) H 12 0.00018 1.95773 210. RY*( 3) H 12 0.00015 2.14047 211. RY*( 4) H 12 0.00004 2.57587 212. RY*( 5) H 12 0.00005 2.53537 213. RY*( 1)Cl 13 0.00224 0.63759 214. RY*( 2)Cl 13 0.00225 0.64275 215. RY*( 3)Cl 13 0.00156 0.56335 216. RY*( 4)Cl 13 0.00010 0.59743 217. RY*( 5)Cl 13 0.00008 0.36012 218. RY*( 6)Cl 13 0.00007 1.48124 219. RY*( 7)Cl 13 0.00003 0.81868 220. RY*( 8)Cl 13 0.00000 22.44589 221. RY*( 9)Cl 13 0.00000 1.03774 222. RY*( 10)Cl 13 0.00001 1.03265 223. RY*( 11)Cl 13 0.00000 5.40365 224. RY*( 12)Cl 13 0.00000 22.56625 225. RY*( 13)Cl 13 0.00001 0.80675 226. RY*( 14)Cl 13 0.00000 16.43766 227. RY*( 15)Cl 13 0.00000 5.19751 228. RY*( 16)Cl 13 0.00000 22.62824 229. RY*( 17)Cl 13 0.00001 0.70146 230. RY*( 18)Cl 13 0.00000 2.56121 231. RY*( 19)Cl 13 0.00000 208.41157 232. RY*( 20)Cl 13 0.00000 2.33589 233. RY*( 21)Cl 13 0.00001 0.67429 234. RY*( 22)Cl 13 0.00000 2.34631 235. RY*( 23)Cl 13 0.00000 5.50261 236. RY*( 24)Cl 13 0.00000 2.56460 237. RY*( 25)Cl 13 0.00000 0.76478 238. RY*( 26)Cl 13 0.00000 2.43672 239. RY*( 1) H 14 0.00110 0.76703 240. RY*( 2) H 14 0.00017 2.35533 241. RY*( 3) H 14 0.00011 2.00164 242. RY*( 4) H 14 0.00008 2.13943 243. RY*( 5) H 14 0.00004 2.52602 244. RY*( 1) H 15 0.00110 0.76703 245. RY*( 2) H 15 0.00017 2.35533 246. RY*( 3) H 15 0.00011 2.00164 247. RY*( 4) H 15 0.00008 2.13943 248. RY*( 5) H 15 0.00004 2.52602 249. BD*( 1) C 1 - C 2 0.02562 0.41070 250. BD*( 1) C 1 -Cl 13 0.04879 0.07110 251. BD*( 1) C 1 - H 14 0.01543 0.38803 252. BD*( 1) C 1 - H 15 0.01543 0.38803 253. BD*( 1) C 2 - C 3 0.02504 0.55816 254. BD*( 1) C 2 - C 7 0.02507 0.55811 255. BD*( 2) C 2 - C 7 0.36220 0.02377 257(v),262(v),250(v),168(g) 252(v) 256. BD*( 1) C 3 - C 4 0.01492 0.56623 257. BD*( 2) C 3 - C 4 0.31694 0.02338 255(v),262(v),102(g),80(g) 258. BD*( 1) C 3 - H 12 0.01390 0.43129 259. BD*( 1) C 4 - C 5 0.01612 0.56425 260. BD*( 1) C 4 - H 11 0.01365 0.43438 261. BD*( 1) C 5 - C 6 0.01612 0.56425 262. BD*( 2) C 5 - C 6 0.32738 0.02272 257(v),255(v),146(g),124(g) 138(g) 263. BD*( 1) C 5 - H 10 0.01369 0.43656 264. BD*( 1) C 6 - C 7 0.01491 0.56623 265. BD*( 1) C 6 - H 9 0.01365 0.43438 266. BD*( 1) C 7 - H 8 0.01390 0.43129 ------------------------------- Total Lewis 64.59920 ( 97.8776%) Valence non-Lewis 1.29276 ( 1.9587%) Rydberg non-Lewis 0.10805 ( 0.1637%) ------------------------------- Total unit 1 66.00000 (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)\C7H7Cl1\ESSELMAN\16-Feb-2 025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM, Solvent=Acetonitrile)\\C7H7Cl benzyl chloride (acetonitrile)\\0,1\C\C, 1,1.49137925\C,2,1.397389784,1,120.4446336\C,3,1.39073424,2,120.479714 3,1,-179.5178814,0\C,4,1.392987342,3,120.0359133,2,0.00751245,0\C,5,1. 392987342,4,119.8607228,3,0.13237466,0\C,2,1.397389784,3,119.1077274,4 ,-0.14571734,0\H,7,1.084164738,2,119.606995,3,-179.6792885,0\H,6,1.083 245134,7,119.8586751,2,-179.7774942,0\H,5,1.083286862,4,120.0693321,3, 179.847777,0\H,4,1.083245134,5,120.1050109,6,-179.6370358,0\H,3,1.0841 64738,4,119.9130597,5,-179.8169581,0\Cl,1,1.857005892,2,111.7283215,3, -90.31813742,0\H,1,1.0853927,2,112.7617149,3,26.82622298,0\H,1,1.08539 27,2,112.7617149,3,152.5375022,0\\Version=ES64L-G16RevC.01\State=1-A'\ HF=-731.2749968\RMSD=4.727e-09\Dipole=0.0054885,-0.9884636,0.6618852\Q uadrupole=3.6380918,-4.2302694,0.5921776,0.0436912,-0.0200261,3.606624 5\PG=CS [SG(C3H1Cl1),X(C4H6)]\\@ The archive entry for this job was punched. REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 1 minutes 53.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 53.8 seconds. File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sun Feb 16 06:08:44 2025.