Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273852/Gau-630311.inp" -scrdir="/scratch/webmo-1704971/273852/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 630313. 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 11-Sep-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------------------------------- C6H13Br 3-bromo-3-methylpentane Cs ---------------------------------- 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 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 C 3 B10 2 A9 1 D8 0 H 11 B11 3 A10 2 D9 0 H 11 B12 3 A11 2 D10 0 H 11 B13 3 A12 2 D11 0 Br 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 H 2 B16 1 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.52819 B2 1.53494 B3 1.53494 B4 1.52819 B5 1.09218 B6 1.09066 B7 1.09153 B8 1.09804 B9 1.09275 B10 1.52197 B11 1.08845 B12 1.08845 B13 1.09636 B14 2.05162 B15 1.09804 B16 1.09275 B17 1.09218 B18 1.09153 B19 1.09066 A1 117.73204 A2 109.49973 A3 117.73204 A4 109.69954 A5 111.39745 A6 112.17937 A7 105.78635 A8 108.14729 A9 113.14659 A10 111.74097 A11 111.74097 A12 108.84436 A13 107.02714 A14 108.84883 A15 109.552 A16 109.69954 A17 112.17937 A18 111.39745 D1 -179.96316 D2 179.96316 D3 -178.03833 D4 -58.64733 D5 62.833 D6 -58.17083 D7 55.19916 D8 52.81577 D9 -177.9124 D10 -56.80847 D11 62.63957 D12 -64.28409 D13 120.28115 D14 -124.06396 D15 178.03833 D16 -62.833 D17 58.64733 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 1.528193 3 6 0 1.358626 0.000000 2.242457 4 6 0 1.138843 -0.000930 3.761580 5 6 0 2.375736 -0.001941 4.659059 6 1 0 2.070182 -0.037729 5.707020 7 1 0 3.007805 -0.869233 4.464525 8 1 0 2.980582 0.897195 4.528119 9 1 0 0.544293 0.896501 3.977943 10 1 0 0.503834 -0.853930 4.013077 11 6 0 2.281753 1.114941 1.772203 12 1 0 3.250562 1.071621 2.266432 13 1 0 2.450682 1.072274 0.697786 14 1 0 1.819510 2.080644 2.008311 15 35 0 2.286477 -1.767399 1.768594 16 1 0 -0.523987 0.897373 1.882939 17 1 0 -0.576774 -0.853047 1.893894 18 1 0 -1.027659 -0.035198 -0.368162 19 1 0 0.461499 0.899253 -0.412059 20 1 0 0.528363 -0.867207 -0.397913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528193 0.000000 3 C 2.621923 1.534939 0.000000 4 C 3.930197 2.506986 1.534939 0.000000 5 C 5.229814 3.930197 2.621923 1.528193 0.000000 6 H 6.071009 4.663654 3.537079 2.157194 1.092184 7 H 5.452929 4.292377 2.900507 2.177407 1.090665 8 H 5.494788 4.323007 2.942780 2.187743 1.091527 9 H 4.113879 2.664816 2.116309 1.098037 2.150651 10 H 4.133743 2.675387 2.143586 1.092746 2.155735 11 C 3.096804 2.551280 1.521971 2.551280 3.096804 12 H 4.105026 3.501360 2.174481 2.800926 2.764511 13 H 2.764511 2.800926 2.174481 3.501360 4.105026 14 H 3.416579 2.805390 2.143903 2.805390 3.416579 15 Br 3.388156 2.899908 2.051622 2.899908 3.388156 16 H 2.150651 1.098037 2.116309 2.664816 4.113879 17 H 2.155735 1.092746 2.143586 2.675387 4.133743 18 H 1.092184 2.157194 3.537079 4.663654 6.071009 19 H 1.091527 2.187743 2.942780 4.323007 5.494788 20 H 1.090665 2.177407 2.900507 4.292377 5.452929 6 7 8 9 10 6 H 0.000000 7 H 1.764746 0.000000 8 H 1.758613 1.767782 0.000000 9 H 2.488138 3.069767 2.497639 0.000000 10 H 2.447258 2.544387 3.076685 1.751250 0.000000 11 C 4.105630 3.422381 2.851464 2.816340 3.472602 12 H 3.802841 2.942355 2.284413 3.206841 3.781934 13 H 5.144833 4.274126 3.870775 3.797979 4.300190 14 H 4.269753 4.018309 3.016301 2.628274 3.789698 15 Br 4.306941 2.931734 3.898310 3.874634 3.008313 16 H 4.714629 4.717948 4.390784 2.351652 2.942952 17 H 4.712860 4.411078 4.759966 2.942952 2.378792 18 H 6.819418 6.351019 6.396009 4.714629 4.712860 19 H 6.396009 5.778606 5.545372 4.390784 4.759966 20 H 6.351019 5.458108 5.778606 4.717948 4.411078 11 12 13 14 15 11 C 0.000000 12 H 1.088453 0.000000 13 H 1.088453 1.760812 0.000000 14 H 1.096357 1.769933 1.769933 0.000000 15 Br 2.882346 3.039298 3.039298 3.883678 0.000000 16 H 2.816340 3.797979 3.206841 2.628274 3.874634 17 H 3.472602 4.300190 3.781934 3.789698 3.008313 18 H 4.105630 5.144833 3.802841 4.269753 4.306941 19 H 2.851464 3.870775 2.284413 3.016301 3.898310 20 H 3.422381 4.274126 2.942355 4.018309 2.931734 16 17 18 19 20 16 H 0.000000 17 H 1.751250 0.000000 18 H 2.488138 2.447258 0.000000 19 H 2.497639 3.076685 1.758613 0.000000 20 H 3.069767 2.544387 1.764746 1.767782 0.000000 Stoichiometry C6H13Br Framework group CS[SG(C2HBr),X(C4H12)] Deg. of freedom 29 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 -0.604463 0.517233 2.614907 2 6 0 -0.604463 1.211442 1.253493 3 6 0 -0.605573 0.325557 0.000000 4 6 0 -0.604463 1.211442 -1.253493 5 6 0 -0.604463 0.517233 -2.614907 6 1 0 -0.568425 1.265469 -3.409709 7 1 0 0.262312 -0.134857 -2.729054 8 1 0 -1.504093 -0.080431 -2.772686 9 1 0 -1.501408 1.840046 -1.175826 10 1 0 0.249055 1.890775 -1.189396 11 6 0 -1.721268 -0.709634 -0.000000 12 1 0 -1.678739 -1.348231 -0.880406 13 1 0 -1.678739 -1.348231 0.880406 14 1 0 -2.686593 -0.189879 -0.000000 15 35 0 1.161067 -0.717580 -0.000000 16 1 0 -1.501408 1.840046 1.175826 17 1 0 0.249055 1.890775 1.189396 18 1 0 -0.568425 1.265469 3.409709 19 1 0 -1.504093 -0.080431 2.772686 20 1 0 0.262312 -0.134857 2.729054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7227559 1.5615478 1.0196663 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 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 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.4563240000D+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 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 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 6 1.00 0.000000000000 0.4397000000D+06 0.8129831575D-03 0.6603000000D+05 0.6284869797D-02 0.1514000000D+05 0.3191933873D-01 0.4317000000D+04 0.1287973317D+00 0.1414000000D+04 0.3945918253D+00 0.5239000000D+03 0.5412887862D+00 S 3 1.00 0.000000000000 0.5239000000D+03 0.1831076475D+00 0.2077000000D+03 0.6176257953D+00 0.8654000000D+02 0.2538106004D+00 S 1 1.00 0.000000000000 0.3052000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1298000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.4412000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1862000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3932000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1400000000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3500000000D-01 0.1000000000D+01 0.1000000000D+01 P 3 1.00 0.000000000000 0.2957000000D+04 0.2225989272D-01 0.7003000000D+03 0.1801991316D+00 0.2246000000D+03 0.8623958439D+00 P 3 1.00 0.000000000000 0.8259000000D+02 0.3439873898D+00 0.3319000000D+02 0.5070814109D+00 0.1420000000D+02 0.2589905057D+00 P 3 1.00 0.000000000000 0.1420000000D+02 0.7965393516D-01 0.7438000000D+01 0.3734184481D+00 0.3526000000D+01 0.6049298854D+00 P 1 1.00 0.000000000000 0.1595000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.8462000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3186000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1096000000D+00 0.1000000000D+01 D 4 1.00 0.000000000000 0.1348000000D+03 0.1830939254D-01 0.3639000000D+02 0.1349955212D+00 0.1216000000D+02 0.4260858635D+00 0.4341000000D+01 0.6042799515D+00 D 1 1.00 0.000000000000 0.1535000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.9020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2255000000D+00 0.1000000000D+01 **** 16 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 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 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 **** 19 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 **** 20 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 182 symmetry adapted cartesian basis functions of A' symmetry. There are 127 symmetry adapted cartesian basis functions of A" symmetry. There are 170 symmetry adapted basis functions of A' symmetry. There are 123 symmetry adapted basis functions of A" symmetry. 293 basis functions, 456 primitive gaussians, 309 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 548.8865015886 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 293 RedAO= T EigKep= 1.24D-05 NBF= 170 123 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 170 123 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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') (A") (A') (A") (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') 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. SCF Done: E(RB3LYP) = -2810.70033367 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0014 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.79114 -62.44566 -56.26521 -56.26167 -56.26165 Alpha occ. eigenvalues -- -10.24304 -10.18141 -10.18139 -10.17356 -10.16258 Alpha occ. eigenvalues -- -10.16257 -8.66396 -6.49414 -6.48288 -6.48284 Alpha occ. eigenvalues -- -2.60453 -2.60140 -2.60136 -2.59240 -2.59239 Alpha occ. eigenvalues -- -0.85226 -0.76643 -0.74710 -0.72370 -0.67280 Alpha occ. eigenvalues -- -0.61406 -0.54471 -0.48217 -0.47880 -0.44960 Alpha occ. eigenvalues -- -0.43681 -0.41326 -0.40931 -0.39074 -0.38039 Alpha occ. eigenvalues -- -0.36561 -0.34940 -0.34201 -0.33972 -0.32397 Alpha occ. eigenvalues -- -0.27176 -0.27157 Alpha virt. eigenvalues -- -0.02506 -0.00167 0.01587 0.01798 0.02508 Alpha virt. eigenvalues -- 0.03948 0.04112 0.05163 0.05172 0.05505 Alpha virt. eigenvalues -- 0.07024 0.07923 0.08354 0.08681 0.08941 Alpha virt. eigenvalues -- 0.08952 0.09487 0.09769 0.11561 0.11568 Alpha virt. eigenvalues -- 0.12907 0.13168 0.14438 0.14833 0.16305 Alpha virt. eigenvalues -- 0.17129 0.17223 0.18874 0.19087 0.19595 Alpha virt. eigenvalues -- 0.19874 0.20637 0.21180 0.21743 0.22219 Alpha virt. eigenvalues -- 0.22514 0.22771 0.24705 0.25042 0.25495 Alpha virt. eigenvalues -- 0.25783 0.26519 0.27174 0.28176 0.29345 Alpha virt. eigenvalues -- 0.31341 0.32628 0.35318 0.35366 0.38980 Alpha virt. eigenvalues -- 0.39304 0.39564 0.40265 0.40374 0.42622 Alpha virt. eigenvalues -- 0.43089 0.44109 0.44664 0.48532 0.49996 Alpha virt. eigenvalues -- 0.50128 0.50397 0.51702 0.51844 0.52692 Alpha virt. eigenvalues -- 0.55602 0.56398 0.57187 0.58358 0.59149 Alpha virt. eigenvalues -- 0.60069 0.60453 0.61293 0.63088 0.64086 Alpha virt. eigenvalues -- 0.64218 0.64850 0.65551 0.65856 0.69884 Alpha virt. eigenvalues -- 0.69980 0.71664 0.73523 0.74420 0.74896 Alpha virt. eigenvalues -- 0.75536 0.77128 0.79630 0.82952 0.84533 Alpha virt. eigenvalues -- 0.86939 0.87552 0.87859 0.91979 0.92409 Alpha virt. eigenvalues -- 0.97527 0.98736 1.00128 1.02749 1.04522 Alpha virt. eigenvalues -- 1.06257 1.06365 1.09420 1.11934 1.12178 Alpha virt. eigenvalues -- 1.14922 1.15373 1.19362 1.20732 1.21151 Alpha virt. eigenvalues -- 1.23178 1.28100 1.28850 1.29560 1.30944 Alpha virt. eigenvalues -- 1.32083 1.36387 1.38898 1.39832 1.44314 Alpha virt. eigenvalues -- 1.46561 1.47907 1.49224 1.50710 1.50913 Alpha virt. eigenvalues -- 1.52718 1.69346 1.69385 1.73119 1.75006 Alpha virt. eigenvalues -- 1.79985 1.80552 1.81508 1.85633 1.86455 Alpha virt. eigenvalues -- 1.91533 1.93531 1.93818 1.94642 1.98565 Alpha virt. eigenvalues -- 2.00454 2.03536 2.05336 2.08401 2.11214 Alpha virt. eigenvalues -- 2.11871 2.15166 2.15932 2.18465 2.20644 Alpha virt. eigenvalues -- 2.21346 2.23341 2.25508 2.27740 2.28032 Alpha virt. eigenvalues -- 2.29995 2.33073 2.33480 2.34150 2.34403 Alpha virt. eigenvalues -- 2.36704 2.37857 2.38992 2.41098 2.41692 Alpha virt. eigenvalues -- 2.45712 2.47666 2.49405 2.50902 2.51304 Alpha virt. eigenvalues -- 2.63302 2.66755 2.69148 2.70433 2.73550 Alpha virt. eigenvalues -- 2.74570 2.76177 2.80832 2.85124 2.86298 Alpha virt. eigenvalues -- 2.87745 2.89511 2.91588 3.00685 3.01051 Alpha virt. eigenvalues -- 3.12151 3.15833 3.19590 3.23731 3.24459 Alpha virt. eigenvalues -- 3.25839 3.26050 3.30736 3.30782 3.34790 Alpha virt. eigenvalues -- 3.35763 3.37256 3.40936 3.43489 3.45002 Alpha virt. eigenvalues -- 3.47290 3.49138 3.54464 3.58640 3.58968 Alpha virt. eigenvalues -- 3.59088 3.61758 3.62288 3.63193 3.64363 Alpha virt. eigenvalues -- 3.65648 3.66902 3.72825 3.76497 3.80135 Alpha virt. eigenvalues -- 3.82435 3.90990 4.02676 4.07747 4.19476 Alpha virt. eigenvalues -- 4.21568 4.23987 4.24311 4.25073 4.25161 Alpha virt. eigenvalues -- 4.27898 4.34832 4.41489 4.45032 4.55240 Alpha virt. eigenvalues -- 4.57145 6.28156 6.28342 6.38749 6.39594 Alpha virt. eigenvalues -- 6.43545 6.98018 7.65638 7.67918 7.85255 Alpha virt. eigenvalues -- 23.71753 23.89347 23.93458 24.00028 24.01888 Alpha virt. eigenvalues -- 24.09934 48.16667 289.86401 289.88485 290.08485 Alpha virt. eigenvalues -- 1021.01210 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.79114 -62.44566 -56.26521 -56.26167 -56.26165 1 1 C 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 2 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 3 2PX 0.00000 0.00001 -0.00001 0.00000 -0.00000 4 2PY -0.00000 -0.00000 -0.00001 -0.00000 0.00001 5 2PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 6 3S 0.00001 0.00008 -0.00010 -0.00001 0.00003 7 3PX -0.00000 -0.00004 0.00002 -0.00001 0.00002 8 3PY 0.00000 0.00004 0.00006 0.00001 -0.00007 9 3PZ -0.00000 -0.00003 0.00001 0.00000 -0.00003 10 4S -0.00004 -0.00057 0.00086 0.00016 0.00001 11 4PX -0.00000 -0.00006 -0.00019 0.00006 0.00002 12 4PY 0.00001 0.00011 -0.00023 -0.00000 -0.00007 13 4PZ 0.00002 0.00032 -0.00056 -0.00002 0.00006 14 5S -0.00003 -0.00046 0.00019 -0.00041 0.00126 15 5PX 0.00000 0.00005 0.00016 -0.00015 0.00027 16 5PY -0.00001 -0.00013 0.00001 0.00030 -0.00013 17 5PZ 0.00001 0.00016 -0.00007 0.00029 -0.00040 18 6D 0 0.00000 0.00001 -0.00002 -0.00000 0.00001 19 6D+1 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 20 6D-1 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 21 6D+2 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 22 6D-2 0.00000 0.00001 0.00000 0.00000 -0.00001 23 7D 0 0.00000 0.00001 0.00012 -0.00000 -0.00012 24 7D+1 0.00000 0.00006 -0.00003 0.00000 0.00002 25 7D-1 -0.00000 -0.00001 0.00006 0.00001 -0.00009 26 7D+2 -0.00000 -0.00002 0.00002 -0.00001 0.00005 27 7D-2 -0.00000 -0.00004 0.00003 -0.00001 0.00001 28 2 C 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 29 2S 0.00000 0.00001 0.00000 -0.00000 0.00001 30 2PX 0.00000 0.00002 -0.00002 0.00000 0.00001 31 2PY -0.00000 -0.00001 0.00001 -0.00002 -0.00002 32 2PZ 0.00000 0.00000 0.00001 -0.00001 -0.00001 33 3S -0.00000 -0.00007 -0.00002 0.00003 0.00000 34 3PX -0.00001 -0.00010 0.00004 0.00000 -0.00002 35 3PY 0.00001 0.00009 -0.00000 0.00009 0.00008 36 3PZ 0.00000 0.00002 0.00002 0.00004 0.00009 37 4S 0.00002 0.00027 -0.00104 -0.00055 -0.00076 38 4PX 0.00001 0.00018 0.00056 -0.00022 -0.00010 39 4PY 0.00001 0.00008 0.00018 -0.00004 0.00011 40 4PZ 0.00001 0.00009 0.00006 0.00011 0.00027 41 5S -0.00006 -0.00082 0.00323 0.00707 0.00222 42 5PX 0.00000 0.00000 -0.00042 0.00056 -0.00030 43 5PY 0.00002 0.00024 -0.00064 -0.00073 -0.00044 44 5PZ 0.00004 0.00052 -0.00069 -0.00189 -0.00007 45 6D 0 0.00000 0.00000 -0.00000 0.00000 -0.00001 46 6D+1 -0.00000 -0.00000 0.00003 -0.00001 0.00000 47 6D-1 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 48 6D+2 0.00000 0.00000 0.00001 0.00001 0.00000 49 6D-2 0.00000 0.00002 -0.00001 0.00000 0.00000 50 7D 0 -0.00000 -0.00007 -0.00002 -0.00002 0.00001 51 7D+1 0.00001 0.00007 -0.00018 0.00006 0.00003 52 7D-1 0.00000 0.00001 0.00010 -0.00002 -0.00005 53 7D+2 0.00000 0.00006 0.00002 -0.00003 -0.00001 54 7D-2 -0.00001 -0.00011 -0.00007 0.00002 0.00004 55 3 C 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 56 2S -0.00000 -0.00000 -0.00000 0.00000 0.00000 57 2PX 0.00000 0.00002 0.00001 0.00000 0.00000 58 2PY 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-0.017343 -0.006819 11 C 0.004875 -0.104565 0.201491 -0.104565 0.004875 -0.001023 12 H 0.002119 0.012374 -0.053437 -0.008865 0.004182 0.000086 13 H 0.004182 -0.008865 -0.053437 0.012374 0.002119 0.000003 14 H -0.004200 -0.007328 0.018543 -0.007328 -0.004200 -0.000050 15 Br -0.027348 -0.050784 0.346995 -0.050784 -0.027348 -0.000016 16 H -0.040622 0.388994 0.031066 -0.038944 0.004959 -0.000037 17 H -0.017343 0.425051 -0.071688 -0.003808 -0.004781 -0.000036 18 H 0.387969 -0.032709 0.021248 0.003050 0.000345 -0.000000 19 H 0.422770 -0.029658 -0.028028 0.002927 -0.000307 -0.000000 20 H 0.444899 -0.060654 0.000489 -0.004601 0.000104 -0.000000 7 8 9 10 11 12 1 C 0.000104 -0.000307 0.004959 -0.004781 0.004875 0.002119 2 C -0.004601 0.002927 -0.038944 -0.003808 -0.104565 0.012374 3 C 0.000489 -0.028028 0.031066 -0.071688 0.201491 -0.053437 4 C -0.060654 -0.029658 0.388994 0.425051 -0.104565 -0.008865 5 C 0.444899 0.422770 -0.040622 -0.017343 0.004875 0.004182 6 H -0.026252 -0.030080 -0.004714 -0.006819 -0.001023 0.000086 7 H 0.531278 -0.032445 0.007144 -0.004732 -0.003290 0.000157 8 H -0.032445 0.580571 -0.007487 0.007355 0.000722 -0.001004 9 H 0.007144 -0.007487 0.593096 -0.037861 -0.026737 0.000043 10 H -0.004732 0.007355 -0.037861 0.583311 0.018818 -0.000145 11 C -0.003290 0.000722 -0.026737 0.018818 5.457638 0.430258 12 H 0.000157 -0.001004 0.000043 -0.000145 0.430258 0.541733 13 H -0.000102 0.000122 -0.000199 -0.000239 0.430258 -0.024415 14 H 0.000039 0.000122 0.000254 -0.000089 0.365754 -0.029762 15 Br 0.004230 0.000398 0.012897 -0.006928 -0.123841 -0.008943 16 H 0.000001 0.000026 0.004462 -0.000017 -0.026737 -0.000199 17 H 0.000072 0.000020 -0.000017 0.004992 0.018818 -0.000239 18 H -0.000000 -0.000000 -0.000037 -0.000036 -0.001023 0.000003 19 H 0.000001 -0.000001 0.000026 0.000020 0.000722 0.000122 20 H -0.000001 0.000001 0.000001 0.000072 -0.003290 -0.000102 13 14 15 16 17 18 1 C 0.004182 -0.004200 -0.027348 -0.040622 -0.017343 0.387969 2 C -0.008865 -0.007328 -0.050784 0.388994 0.425051 -0.032709 3 C -0.053437 0.018543 0.346995 0.031066 -0.071688 0.021248 4 C 0.012374 -0.007328 -0.050784 -0.038944 -0.003808 0.003050 5 C 0.002119 -0.004200 -0.027348 0.004959 -0.004781 0.000345 6 H 0.000003 -0.000050 -0.000016 -0.000037 -0.000036 -0.000000 7 H -0.000102 0.000039 0.004230 0.000001 0.000072 -0.000000 8 H 0.000122 0.000122 0.000398 0.000026 0.000020 -0.000000 9 H -0.000199 0.000254 0.012897 0.004462 -0.000017 -0.000037 10 H -0.000239 -0.000089 -0.006928 -0.000017 0.004992 -0.000036 11 C 0.430258 0.365754 -0.123841 -0.026737 0.018818 -0.001023 12 H -0.024415 -0.029762 -0.008943 -0.000199 -0.000239 0.000003 13 H 0.541733 -0.029762 -0.008943 0.000043 -0.000145 0.000086 14 H -0.029762 0.555142 0.010903 0.000254 -0.000089 -0.000050 15 Br -0.008943 0.010903 35.045822 0.012897 -0.006928 -0.000016 16 H 0.000043 0.000254 0.012897 0.593096 -0.037861 -0.004714 17 H -0.000145 -0.000089 -0.006928 -0.037861 0.583311 -0.006819 18 H 0.000086 -0.000050 -0.000016 -0.004714 -0.006819 0.568775 19 H -0.001004 0.000122 0.000398 -0.007487 0.007355 -0.030080 20 H 0.000157 0.000039 0.004230 0.007144 -0.004732 -0.026252 19 20 1 C 0.422770 0.444899 2 C -0.029658 -0.060654 3 C -0.028028 0.000489 4 C 0.002927 -0.004601 5 C -0.000307 0.000104 6 H -0.000000 -0.000000 7 H 0.000001 -0.000001 8 H -0.000001 0.000001 9 H 0.000026 0.000001 10 H 0.000020 0.000072 11 C 0.000722 -0.003290 12 H 0.000122 -0.000102 13 H -0.001004 0.000157 14 H 0.000122 0.000039 15 Br 0.000398 0.004230 16 H -0.007487 0.007144 17 H 0.007355 -0.004732 18 H -0.030080 -0.026252 19 H 0.580571 -0.032445 20 H -0.032445 0.531278 Mulliken charges: 1 1 C -0.545352 2 C -0.129982 3 C 0.400054 4 C -0.129982 5 C -0.545352 6 H 0.120262 7 H 0.143665 8 H 0.113978 9 H 0.113679 10 H 0.114866 11 C -0.539155 12 H 0.136035 13 H 0.136035 14 H 0.131687 15 Br -0.126889 16 H 0.113679 17 H 0.114866 18 H 0.120262 19 H 0.113978 20 H 0.143665 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.167447 2 C 0.098564 3 C 0.400054 4 C 0.098564 5 C -0.167447 11 C -0.135399 15 Br -0.126889 Electronic spatial extent (au): = 1287.5672 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1621 Y= 1.3412 Z= -0.0000 Tot= 2.5442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3866 YY= -59.2380 ZZ= -58.6608 XY= 0.4062 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2915 YY= -0.1429 ZZ= 0.4344 XY= 0.4062 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.8699 YYY= -19.9268 ZZZ= -0.0000 XYY= 11.5959 XXY= -8.3320 XXZ= -0.0000 XZZ= 11.5448 YZZ= -5.0004 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -468.0567 YYYY= -354.5961 ZZZZ= -884.2901 XXXY= 56.8693 XXXZ= 0.0000 YYYX= 66.0231 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -133.0337 XXZZ= -227.8998 YYZZ= -198.3872 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 23.0904 N-N= 5.488865015886D+02 E-N=-7.798770875076D+03 KE= 2.806675555858D+03 Symmetry A' KE= 2.347602975940D+03 Symmetry A" KE= 4.590725799173D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.791142 595.073650 2 O -62.445660 116.676656 3 O -56.265213 116.512520 4 O -56.261672 116.519745 5 O -56.261648 116.519588 6 O -10.243036 15.964329 7 O -10.181407 15.955219 8 O -10.181389 15.956882 9 O -10.173562 15.954049 10 O -10.162576 15.955052 11 O -10.162575 15.955163 12 O -8.663963 28.028782 13 O -6.494136 25.958154 14 O -6.482884 25.986722 15 O -6.482839 25.986760 16 O -2.604532 21.476759 17 O -2.601396 21.490388 18 O -2.601361 21.490238 19 O -2.592397 21.515528 20 O -2.592391 21.515735 21 O -0.852255 1.559440 22 O -0.766429 1.345558 23 O -0.747100 2.851704 24 O -0.723702 1.912980 25 O -0.672804 1.370850 26 O -0.614061 1.391817 27 O -0.544708 1.529266 28 O -0.482170 1.081918 29 O -0.478802 0.964762 30 O -0.449600 0.955481 31 O -0.436814 1.182063 32 O -0.413264 1.084531 33 O -0.409311 1.104838 34 O -0.390739 1.093982 35 O -0.380394 1.183234 36 O -0.365613 1.211953 37 O -0.349398 1.126435 38 O -0.342007 1.264533 39 O -0.339723 1.397009 40 O -0.323975 2.003021 41 O -0.271763 2.626701 42 O -0.271571 2.603781 43 V -0.025055 1.790756 44 V -0.001673 0.502449 45 V 0.015874 0.314294 46 V 0.017983 0.314427 47 V 0.025079 0.328561 48 V 0.039483 0.325641 49 V 0.041124 0.285690 50 V 0.051629 0.266502 51 V 0.051719 0.446236 52 V 0.055050 0.289346 53 V 0.070240 0.300862 54 V 0.079226 0.312807 55 V 0.083542 0.353499 56 V 0.086814 0.298580 57 V 0.089406 0.314279 58 V 0.089521 0.483520 59 V 0.094870 0.419686 60 V 0.097693 0.319402 61 V 0.115614 0.575179 62 V 0.115678 0.432452 63 V 0.129073 0.313306 64 V 0.131675 0.639820 65 V 0.144381 0.696203 66 V 0.148330 0.538330 67 V 0.163046 0.677703 68 V 0.171293 0.658546 69 V 0.172228 0.785724 70 V 0.188738 0.758347 71 V 0.190873 0.739821 72 V 0.195950 0.818774 73 V 0.198743 1.071699 74 V 0.206369 0.941636 75 V 0.211803 0.744790 76 V 0.217429 0.539563 77 V 0.222186 0.904369 78 V 0.225144 1.111705 79 V 0.227705 0.941225 80 V 0.247052 1.040887 81 V 0.250423 0.935803 82 V 0.254954 0.842192 83 V 0.257831 0.901700 84 V 0.265192 0.963512 85 V 0.271744 1.067511 86 V 0.281760 1.136213 87 V 0.293452 0.903487 88 V 0.313414 1.178429 89 V 0.326282 0.993724 90 V 0.353178 1.259623 91 V 0.353659 1.377566 92 V 0.389801 1.385385 93 V 0.393039 1.576886 94 V 0.395644 1.367535 95 V 0.402651 1.173260 96 V 0.403743 1.425974 97 V 0.426220 0.883156 98 V 0.430889 1.211055 99 V 0.441086 1.111153 100 V 0.446637 1.318552 101 V 0.485319 1.576436 102 V 0.499957 1.466405 103 V 0.501281 1.422498 104 V 0.503966 1.528853 105 V 0.517021 1.176140 106 V 0.518443 1.598634 107 V 0.526916 1.825270 108 V 0.556024 1.625156 109 V 0.563984 1.737029 110 V 0.571873 1.698960 111 V 0.583583 1.848805 112 V 0.591494 1.651734 113 V 0.600694 1.680576 114 V 0.604529 1.990522 115 V 0.612932 1.450479 116 V 0.630881 1.603030 117 V 0.640863 1.550757 118 V 0.642179 1.720038 119 V 0.648505 1.766568 120 V 0.655510 1.746265 121 V 0.658560 1.620653 122 V 0.698835 1.685289 123 V 0.699801 1.714215 124 V 0.716637 1.859405 125 V 0.735233 1.842468 126 V 0.744196 1.822360 127 V 0.748964 1.909738 128 V 0.755360 1.981962 129 V 0.771283 1.711167 130 V 0.796302 2.176819 131 V 0.829523 2.236542 132 V 0.845333 2.013106 133 V 0.869392 1.651557 134 V 0.875516 1.793268 135 V 0.878588 1.644006 136 V 0.919786 1.691956 137 V 0.924089 1.950156 138 V 0.975267 1.944430 139 V 0.987357 1.915501 140 V 1.001285 1.911300 141 V 1.027485 1.746574 142 V 1.045219 2.050376 143 V 1.062569 1.825146 144 V 1.063645 1.841750 145 V 1.094202 2.085899 146 V 1.119343 1.867701 147 V 1.121782 2.127906 148 V 1.149217 1.760355 149 V 1.153728 2.289797 150 V 1.193619 1.906773 151 V 1.207319 1.928466 152 V 1.211513 2.111650 153 V 1.231783 2.078285 154 V 1.281000 2.369193 155 V 1.288498 2.323387 156 V 1.295604 2.052339 157 V 1.309444 2.511233 158 V 1.320826 2.106489 159 V 1.363872 2.661146 160 V 1.388982 2.752114 161 V 1.398321 2.376019 162 V 1.443144 2.648998 163 V 1.465608 2.635523 164 V 1.479068 2.198635 165 V 1.492243 2.460835 166 V 1.507097 2.408494 167 V 1.509131 2.380735 168 V 1.527179 2.601863 169 V 1.693463 2.477531 170 V 1.693852 2.747757 171 V 1.731185 2.452528 172 V 1.750062 2.999362 173 V 1.799852 3.087675 174 V 1.805523 2.905990 175 V 1.815077 3.151119 176 V 1.856334 3.145822 177 V 1.864551 3.086555 178 V 1.915335 3.117071 179 V 1.935307 4.665299 180 V 1.938178 5.385759 181 V 1.946418 4.541247 182 V 1.985650 5.173611 183 V 2.004541 5.186531 184 V 2.035365 3.096738 185 V 2.053362 4.687694 186 V 2.084008 3.279608 187 V 2.112145 4.356546 188 V 2.118714 6.142703 189 V 2.151661 4.383078 190 V 2.159323 4.327940 191 V 2.184651 3.910725 192 V 2.206441 4.233794 193 V 2.213460 5.047021 194 V 2.233410 4.069696 195 V 2.255077 4.217892 196 V 2.277397 4.234499 197 V 2.280322 3.877552 198 V 2.299946 3.895611 199 V 2.330729 3.538689 200 V 2.334797 4.474032 201 V 2.341502 4.024146 202 V 2.344025 3.902643 203 V 2.367038 4.170158 204 V 2.378567 3.960398 205 V 2.389919 4.091850 206 V 2.410982 3.455952 207 V 2.416920 4.455407 208 V 2.457121 3.504840 209 V 2.476661 3.536915 210 V 2.494050 3.831832 211 V 2.509020 3.337478 212 V 2.513038 3.832604 213 V 2.633021 4.047790 214 V 2.667555 4.151177 215 V 2.691479 4.058146 216 V 2.704326 4.077224 217 V 2.735500 4.361188 218 V 2.745705 4.308019 219 V 2.761767 4.613722 220 V 2.808319 4.347495 221 V 2.851239 4.615571 222 V 2.862979 4.944506 223 V 2.877449 4.967488 224 V 2.895107 4.683940 225 V 2.915879 4.813673 226 V 3.006854 6.017520 227 V 3.010509 5.606935 228 V 3.121512 5.806914 229 V 3.158328 5.736436 230 V 3.195897 6.077466 231 V 3.237307 6.166857 232 V 3.244591 6.003819 233 V 3.258393 5.487479 234 V 3.260503 5.988087 235 V 3.307361 5.347174 236 V 3.307817 6.164675 237 V 3.347905 5.938100 238 V 3.357634 5.309146 239 V 3.372563 5.539042 240 V 3.409359 5.907950 241 V 3.434894 5.523330 242 V 3.450025 5.419898 243 V 3.472901 5.543449 244 V 3.491378 5.505365 245 V 3.544636 6.076699 246 V 3.586398 5.457460 247 V 3.589685 5.658540 248 V 3.590885 5.462528 249 V 3.617582 5.664748 250 V 3.622878 5.472604 251 V 3.631931 5.818789 252 V 3.643634 6.011469 253 V 3.656485 5.790368 254 V 3.669022 5.947359 255 V 3.728247 5.448449 256 V 3.764965 5.770303 257 V 3.801354 5.874879 258 V 3.824352 5.904165 259 V 3.909897 5.832634 260 V 4.026757 5.946332 261 V 4.077472 6.132951 262 V 4.194757 6.134461 263 V 4.215679 6.148878 264 V 4.239873 6.277109 265 V 4.243110 6.314829 266 V 4.250732 6.224388 267 V 4.251610 6.304027 268 V 4.278978 6.457470 269 V 4.348322 6.739292 270 V 4.414887 6.821172 271 V 4.450319 7.166124 272 V 4.552396 7.479418 273 V 4.571446 7.438487 274 V 6.281560 20.506293 275 V 6.283416 20.515130 276 V 6.387487 20.518007 277 V 6.395941 20.509809 278 V 6.435453 21.338800 279 V 6.980185 29.738393 280 V 7.656375 31.037081 281 V 7.679176 31.042860 282 V 7.852554 31.234218 283 V 23.717525 60.250741 284 V 23.893469 60.313372 285 V 23.934578 60.319445 286 V 24.000279 60.386722 287 V 24.018882 60.382613 288 V 24.099343 60.442456 289 V 48.166673 178.561550 290 V 289.864012 757.876678 291 V 289.884855 757.893564 292 V 290.084849 758.061431 293 V 1021.012095 2598.794001 Total kinetic energy from orbitals= 2.806675555858D+03 ******************************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: C6H13Br 3-bromo-3-methylpentane Cs Storage needed: 259060 in NPA, 344728 in NBO (********** available) GSVD: LWork= 32065 too small for GESVD, short by 74045 words or 74045 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99936 -10.02081 2 C 1 S Val( 2S) 1.08202 -0.24833 3 C 1 S Ryd( 3S) 0.00079 0.72235 4 C 1 S Ryd( 4S) 0.00023 0.80081 5 C 1 S Ryd( 5S) 0.00000 23.30292 6 C 1 px Val( 2p) 1.21055 -0.09145 7 C 1 px Ryd( 4p) 0.00082 0.54153 8 C 1 px Ryd( 3p) 0.00008 0.25619 9 C 1 px Ryd( 5p) 0.00002 3.18403 10 C 1 py Val( 2p) 1.18104 -0.09054 11 C 1 py Ryd( 4p) 0.00212 0.56533 12 C 1 py Ryd( 3p) 0.00012 0.26117 13 C 1 py Ryd( 5p) 0.00005 3.24353 14 C 1 pz Val( 2p) 1.09389 -0.08747 15 C 1 pz Ryd( 4p) 0.00201 0.56866 16 C 1 pz Ryd( 3p) 0.00034 0.22204 17 C 1 pz Ryd( 5p) 0.00009 3.18195 18 C 1 dxy Ryd( 3d) 0.00160 1.94452 19 C 1 dxy Ryd( 4d) 0.00003 2.97546 20 C 1 dxz Ryd( 3d) 0.00009 1.70431 21 C 1 dxz Ryd( 4d) 0.00009 2.64078 22 C 1 dyz Ryd( 3d) 0.00118 1.96958 23 C 1 dyz Ryd( 4d) 0.00006 3.01149 24 C 1 dx2y2 Ryd( 3d) 0.00063 1.74723 25 C 1 dx2y2 Ryd( 4d) 0.00003 2.70624 26 C 1 dz2 Ryd( 3d) 0.00101 1.93370 27 C 1 dz2 Ryd( 4d) 0.00005 2.96914 28 C 2 S Cor( 1S) 1.99911 -10.03281 29 C 2 S Val( 2S) 1.01498 -0.23694 30 C 2 S Ryd( 4S) 0.00189 0.97861 31 C 2 S Ryd( 3S) 0.00042 0.87778 32 C 2 S Ryd( 5S) 0.00000 23.15766 33 C 2 px Val( 2p) 1.20300 -0.09760 34 C 2 px Ryd( 4p) 0.00529 0.66250 35 C 2 px Ryd( 3p) 0.00028 0.26399 36 C 2 px Ryd( 5p) 0.00006 3.35880 37 C 2 py Val( 2p) 1.12545 -0.10405 38 C 2 py Ryd( 4p) 0.00259 0.52881 39 C 2 py Ryd( 3p) 0.00033 0.31583 40 C 2 py Ryd( 5p) 0.00011 3.29659 41 C 2 pz Val( 2p) 1.04618 -0.09736 42 C 2 pz Ryd( 4p) 0.00266 0.66123 43 C 2 pz Ryd( 3p) 0.00073 0.44884 44 C 2 pz Ryd( 5p) 0.00017 3.31191 45 C 2 dxy Ryd( 3d) 0.00183 1.59720 46 C 2 dxy Ryd( 4d) 0.00009 3.40876 47 C 2 dxz Ryd( 3d) 0.00028 1.41497 48 C 2 dxz Ryd( 4d) 0.00024 3.01591 49 C 2 dyz Ryd( 3d) 0.00158 1.69374 50 C 2 dyz Ryd( 4d) 0.00015 3.43639 51 C 2 dx2y2 Ryd( 3d) 0.00076 1.45538 52 C 2 dx2y2 Ryd( 4d) 0.00014 3.08235 53 C 2 dz2 Ryd( 3d) 0.00127 1.64672 54 C 2 dz2 Ryd( 4d) 0.00030 3.47931 55 C 3 S Cor( 1S) 1.99902 -10.11364 56 C 3 S Val( 2S) 0.99179 -0.28388 57 C 3 S Ryd( 4S) 0.00270 1.13456 58 C 3 S Ryd( 3S) 0.00044 1.03131 59 C 3 S Ryd( 5S) 0.00000 23.31213 60 C 3 px Val( 2p) 0.94269 -0.16702 61 C 3 px Ryd( 4p) 0.00499 0.69765 62 C 3 px Ryd( 3p) 0.00085 0.55402 63 C 3 px Ryd( 5p) 0.00008 2.95977 64 C 3 py Val( 2p) 1.01277 -0.13405 65 C 3 py Ryd( 4p) 0.00735 0.65252 66 C 3 py Ryd( 3p) 0.00058 0.57714 67 C 3 py Ryd( 5p) 0.00006 3.07500 68 C 3 pz Val( 2p) 1.05089 -0.11858 69 C 3 pz Ryd( 4p) 0.00632 0.65987 70 C 3 pz Ryd( 3p) 0.00038 0.59942 71 C 3 pz Ryd( 5p) 0.00007 3.10773 72 C 3 dxy Ryd( 3d) 0.00185 1.45128 73 C 3 dxy Ryd( 4d) 0.00017 3.51446 74 C 3 dxz Ryd( 3d) 0.00049 1.33402 75 C 3 dxz Ryd( 4d) 0.00046 3.29593 76 C 3 dyz Ryd( 3d) 0.00127 1.57108 77 C 3 dyz Ryd( 4d) 0.00018 3.66024 78 C 3 dx2y2 Ryd( 3d) 0.00105 1.35545 79 C 3 dx2y2 Ryd( 4d) 0.00035 3.34843 80 C 3 dz2 Ryd( 3d) 0.00126 1.47767 81 C 3 dz2 Ryd( 4d) 0.00036 3.58391 82 C 4 S Cor( 1S) 1.99911 -10.03281 83 C 4 S Val( 2S) 1.01498 -0.23694 84 C 4 S Ryd( 4S) 0.00189 0.97861 85 C 4 S Ryd( 3S) 0.00042 0.87778 86 C 4 S Ryd( 5S) 0.00000 23.15766 87 C 4 px Val( 2p) 1.20300 -0.09760 88 C 4 px Ryd( 4p) 0.00529 0.66250 89 C 4 px Ryd( 3p) 0.00028 0.26399 90 C 4 px Ryd( 5p) 0.00006 3.35880 91 C 4 py Val( 2p) 1.12545 -0.10405 92 C 4 py Ryd( 4p) 0.00259 0.52881 93 C 4 py Ryd( 3p) 0.00033 0.31583 94 C 4 py Ryd( 5p) 0.00011 3.29659 95 C 4 pz Val( 2p) 1.04618 -0.09736 96 C 4 pz Ryd( 4p) 0.00266 0.66123 97 C 4 pz Ryd( 3p) 0.00073 0.44884 98 C 4 pz Ryd( 5p) 0.00017 3.31191 99 C 4 dxy Ryd( 3d) 0.00183 1.59720 100 C 4 dxy Ryd( 4d) 0.00009 3.40876 101 C 4 dxz Ryd( 3d) 0.00028 1.41497 102 C 4 dxz Ryd( 4d) 0.00024 3.01591 103 C 4 dyz Ryd( 3d) 0.00158 1.69374 104 C 4 dyz Ryd( 4d) 0.00015 3.43639 105 C 4 dx2y2 Ryd( 3d) 0.00076 1.45538 106 C 4 dx2y2 Ryd( 4d) 0.00014 3.08235 107 C 4 dz2 Ryd( 3d) 0.00127 1.64672 108 C 4 dz2 Ryd( 4d) 0.00030 3.47931 109 C 5 S Cor( 1S) 1.99936 -10.02081 110 C 5 S Val( 2S) 1.08202 -0.24833 111 C 5 S Ryd( 3S) 0.00079 0.72235 112 C 5 S Ryd( 4S) 0.00023 0.80081 113 C 5 S Ryd( 5S) 0.00000 23.30292 114 C 5 px Val( 2p) 1.21055 -0.09145 115 C 5 px Ryd( 4p) 0.00082 0.54153 116 C 5 px Ryd( 3p) 0.00008 0.25619 117 C 5 px Ryd( 5p) 0.00002 3.18403 118 C 5 py Val( 2p) 1.18104 -0.09054 119 C 5 py Ryd( 4p) 0.00212 0.56533 120 C 5 py Ryd( 3p) 0.00012 0.26117 121 C 5 py Ryd( 5p) 0.00005 3.24353 122 C 5 pz Val( 2p) 1.09389 -0.08747 123 C 5 pz Ryd( 4p) 0.00201 0.56866 124 C 5 pz Ryd( 3p) 0.00034 0.22204 125 C 5 pz Ryd( 5p) 0.00009 3.18195 126 C 5 dxy Ryd( 3d) 0.00160 1.94452 127 C 5 dxy Ryd( 4d) 0.00003 2.97546 128 C 5 dxz Ryd( 3d) 0.00009 1.70431 129 C 5 dxz Ryd( 4d) 0.00009 2.64078 130 C 5 dyz Ryd( 3d) 0.00118 1.96958 131 C 5 dyz Ryd( 4d) 0.00006 3.01149 132 C 5 dx2y2 Ryd( 3d) 0.00063 1.74723 133 C 5 dx2y2 Ryd( 4d) 0.00003 2.70624 134 C 5 dz2 Ryd( 3d) 0.00101 1.93370 135 C 5 dz2 Ryd( 4d) 0.00005 2.96914 136 H 6 S Val( 1S) 0.79480 0.03475 137 H 6 S Ryd( 2S) 0.00065 0.68233 138 H 6 S Ryd( 3S) 0.00009 2.11211 139 H 6 px Ryd( 2p) 0.00009 1.96906 140 H 6 py Ryd( 2p) 0.00015 2.40156 141 H 6 pz Ryd( 2p) 0.00020 2.50700 142 H 7 S Val( 1S) 0.78582 0.04690 143 H 7 S Ryd( 2S) 0.00079 0.86748 144 H 7 S Ryd( 3S) 0.00012 1.95283 145 H 7 px Ryd( 2p) 0.00021 2.50893 146 H 7 py Ryd( 2p) 0.00016 2.28145 147 H 7 pz Ryd( 2p) 0.00013 2.09578 148 H 8 S Val( 1S) 0.80515 0.03208 149 H 8 S Ryd( 2S) 0.00074 0.69550 150 H 8 S Ryd( 3S) 0.00009 2.14870 151 H 8 px Ryd( 2p) 0.00021 2.53475 152 H 8 py Ryd( 2p) 0.00015 2.22942 153 H 8 pz Ryd( 2p) 0.00013 2.09811 154 H 9 S Val( 1S) 0.79517 0.02298 155 H 9 S Ryd( 2S) 0.00151 0.87393 156 H 9 S Ryd( 3S) 0.00012 2.04971 157 H 9 px Ryd( 2p) 0.00020 2.56830 158 H 9 py Ryd( 2p) 0.00019 2.40473 159 H 9 pz Ryd( 2p) 0.00014 2.20713 160 H 10 S Val( 1S) 0.78868 0.03853 161 H 10 S Ryd( 2S) 0.00111 0.86978 162 H 10 S Ryd( 3S) 0.00012 2.07379 163 H 10 px Ryd( 2p) 0.00021 2.55006 164 H 10 py Ryd( 2p) 0.00016 2.46838 165 H 10 pz Ryd( 2p) 0.00013 2.26070 166 C 11 S Cor( 1S) 1.99917 -10.02125 167 C 11 S Val( 2S) 1.07162 -0.25350 168 C 11 S Ryd( 4S) 0.00092 1.08743 169 C 11 S Ryd( 3S) 0.00012 0.56938 170 C 11 S Ryd( 5S) 0.00000 23.28868 171 C 11 px Val( 2p) 1.12704 -0.10843 172 C 11 px Ryd( 4p) 0.00234 0.51419 173 C 11 px Ryd( 3p) 0.00023 0.27828 174 C 11 px Ryd( 5p) 0.00009 3.18426 175 C 11 py Val( 2p) 1.16560 -0.10679 176 C 11 py Ryd( 4p) 0.00314 0.57097 177 C 11 py Ryd( 3p) 0.00037 0.28914 178 C 11 py Ryd( 5p) 0.00004 3.24493 179 C 11 pz Val( 2p) 1.22498 -0.10385 180 C 11 pz Ryd( 4p) 0.00368 0.59703 181 C 11 pz Ryd( 3p) 0.00023 0.33294 182 C 11 pz Ryd( 5p) 0.00001 3.29338 183 C 11 dxy Ryd( 3d) 0.00263 1.64047 184 C 11 dxy Ryd( 4d) 0.00004 3.32338 185 C 11 dxz Ryd( 3d) 0.00016 1.34039 186 C 11 dxz Ryd( 4d) 0.00011 3.02343 187 C 11 dyz Ryd( 3d) 0.00160 1.60800 188 C 11 dyz Ryd( 4d) 0.00012 3.36397 189 C 11 dx2y2 Ryd( 3d) 0.00039 1.42486 190 C 11 dx2y2 Ryd( 4d) 0.00016 3.12097 191 C 11 dz2 Ryd( 3d) 0.00191 1.52706 192 C 11 dz2 Ryd( 4d) 0.00006 3.23275 193 H 12 S Val( 1S) 0.78179 0.04086 194 H 12 S Ryd( 2S) 0.00057 0.90240 195 H 12 S Ryd( 3S) 0.00009 1.97180 196 H 12 px Ryd( 2p) 0.00009 2.07820 197 H 12 py Ryd( 2p) 0.00018 2.35394 198 H 12 pz Ryd( 2p) 0.00016 2.55126 199 H 13 S Val( 1S) 0.78179 0.04086 200 H 13 S Ryd( 2S) 0.00057 0.90240 201 H 13 S Ryd( 3S) 0.00009 1.97180 202 H 13 px Ryd( 2p) 0.00009 2.07820 203 H 13 py Ryd( 2p) 0.00018 2.35394 204 H 13 pz Ryd( 2p) 0.00016 2.55126 205 H 14 S Val( 1S) 0.79180 0.02118 206 H 14 S Ryd( 2S) 0.00099 0.93323 207 H 14 S Ryd( 3S) 0.00008 1.90913 208 H 14 px Ryd( 2p) 0.00025 2.69608 209 H 14 py Ryd( 2p) 0.00011 2.21025 210 H 14 pz Ryd( 2p) 0.00011 1.95893 211 Br 15 S Cor( 1S) 2.00000 -481.35337 212 Br 15 S Cor( 2S) 2.00000 -60.58279 213 Br 15 S Cor( 3S) 1.99982 -11.56206 214 Br 15 S Val( 4S) 1.89458 -1.05375 215 Br 15 S Ryd( 6S) 0.00129 1.28889 216 Br 15 S Ryd( 5S) 0.00019 0.43314 217 Br 15 S Ryd( 7S) 0.00000 14.84177 218 Br 15 S Ryd( 8S) 0.00000 106.88981 219 Br 15 S Ryd( 9S) 0.00000 953.78843 220 Br 15 px Cor( 2p) 2.00000 -56.02697 221 Br 15 px Cor( 3p) 1.99990 -6.71924 222 Br 15 px Val( 4p) 1.40974 -0.24521 223 Br 15 px Ryd( 6p) 0.00206 0.45333 224 Br 15 px Ryd( 5p) 0.00008 0.23790 225 Br 15 px Ryd( 7p) 0.00001 2.65636 226 Br 15 px Ryd( 8p) 0.00000 12.02151 227 Br 15 px Ryd( 9p) 0.00000 284.99933 228 Br 15 py Cor( 2p) 2.00000 -56.02529 229 Br 15 py Cor( 3p) 1.99996 -6.71506 230 Br 15 py Val( 4p) 1.78508 -0.26711 231 Br 15 py Ryd( 6p) 0.00140 0.44633 232 Br 15 py Ryd( 5p) 0.00014 0.25811 233 Br 15 py Ryd( 7p) 0.00001 2.46522 234 Br 15 py Ryd( 8p) 0.00000 12.01530 235 Br 15 py Ryd( 9p) 0.00000 284.98990 236 Br 15 pz Cor( 2p) 2.00000 -56.02441 237 Br 15 pz Cor( 3p) 1.99999 -6.71294 238 Br 15 pz Val( 4p) 1.97532 -0.27891 239 Br 15 pz Ryd( 6p) 0.00108 0.49553 240 Br 15 pz Ryd( 5p) 0.00019 0.33476 241 Br 15 pz Ryd( 7p) 0.00001 2.44771 242 Br 15 pz Ryd( 8p) 0.00000 12.02761 243 Br 15 pz Ryd( 9p) 0.00000 284.98883 244 Br 15 dxy Cor( 3d) 1.99985 -2.60114 245 Br 15 dxy Ryd( 4d) 0.00153 1.05611 246 Br 15 dxy Ryd( 5d) 0.00002 2.06545 247 Br 15 dxy Ryd( 6d) 0.00000 6.21247 248 Br 15 dxz Cor( 3d) 1.99995 -2.59897 249 Br 15 dxz Ryd( 4d) 0.00038 0.96707 250 Br 15 dxz Ryd( 5d) 0.00003 2.02699 251 Br 15 dxz Ryd( 6d) 0.00000 6.15943 252 Br 15 dyz Cor( 3d) 1.99997 -2.59459 253 Br 15 dyz Ryd( 4d) 0.00033 0.77809 254 Br 15 dyz Ryd( 5d) 0.00002 1.89262 255 Br 15 dyz Ryd( 6d) 0.00000 6.16529 256 Br 15 dx2y2 Cor( 3d) 1.99991 -2.60121 257 Br 15 dx2y2 Ryd( 4d) 0.00075 1.01420 258 Br 15 dx2y2 Ryd( 5d) 0.00002 2.06870 259 Br 15 dx2y2 Ryd( 6d) 0.00000 6.18496 260 Br 15 dz2 Cor( 3d) 1.99993 -2.59526 261 Br 15 dz2 Ryd( 4d) 0.00088 0.83442 262 Br 15 dz2 Ryd( 5d) 0.00011 1.89175 263 Br 15 dz2 Ryd( 6d) 0.00000 6.17764 264 H 16 S Val( 1S) 0.79517 0.02298 265 H 16 S Ryd( 2S) 0.00151 0.87393 266 H 16 S Ryd( 3S) 0.00012 2.04971 267 H 16 px Ryd( 2p) 0.00020 2.56830 268 H 16 py Ryd( 2p) 0.00019 2.40473 269 H 16 pz Ryd( 2p) 0.00014 2.20713 270 H 17 S Val( 1S) 0.78868 0.03853 271 H 17 S Ryd( 2S) 0.00111 0.86978 272 H 17 S Ryd( 3S) 0.00012 2.07379 273 H 17 px Ryd( 2p) 0.00021 2.55006 274 H 17 py Ryd( 2p) 0.00016 2.46838 275 H 17 pz Ryd( 2p) 0.00013 2.26070 276 H 18 S Val( 1S) 0.79480 0.03475 277 H 18 S Ryd( 2S) 0.00065 0.68233 278 H 18 S Ryd( 3S) 0.00009 2.11211 279 H 18 px Ryd( 2p) 0.00009 1.96906 280 H 18 py Ryd( 2p) 0.00015 2.40156 281 H 18 pz Ryd( 2p) 0.00020 2.50700 282 H 19 S Val( 1S) 0.80515 0.03208 283 H 19 S Ryd( 2S) 0.00074 0.69550 284 H 19 S Ryd( 3S) 0.00009 2.14870 285 H 19 px Ryd( 2p) 0.00021 2.53475 286 H 19 py Ryd( 2p) 0.00015 2.22942 287 H 19 pz Ryd( 2p) 0.00013 2.09811 288 H 20 S Val( 1S) 0.78582 0.04690 289 H 20 S Ryd( 2S) 0.00079 0.86748 290 H 20 S Ryd( 3S) 0.00012 1.95283 291 H 20 px Ryd( 2p) 0.00021 2.50893 292 H 20 py Ryd( 2p) 0.00016 2.28145 293 H 20 pz Ryd( 2p) 0.00013 2.09578 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 11 Population inversion found on atom Br 15 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.57830 1.99936 4.56749 0.01145 6.57830 C 2 -0.40986 1.99911 4.38959 0.02116 6.40986 C 3 -0.02843 1.99902 3.99813 0.03127 6.02843 C 4 -0.40986 1.99911 4.38959 0.02116 6.40986 C 5 -0.57830 1.99936 4.56749 0.01145 6.57830 H 6 0.20402 0.00000 0.79480 0.00118 0.79598 H 7 0.21278 0.00000 0.78582 0.00141 0.78722 H 8 0.19352 0.00000 0.80515 0.00133 0.80648 H 9 0.20267 0.00000 0.79517 0.00216 0.79733 H 10 0.20960 0.00000 0.78868 0.00173 0.79040 C 11 -0.60674 1.99917 4.58923 0.01834 6.60674 H 12 0.21713 0.00000 0.78179 0.00108 0.78287 H 13 0.21713 0.00000 0.78179 0.00108 0.78287 H 14 0.20665 0.00000 0.79180 0.00155 0.79335 Br 15 -0.07456 27.99927 7.06473 0.01056 35.07456 H 16 0.20267 0.00000 0.79517 0.00216 0.79733 H 17 0.20960 0.00000 0.78868 0.00173 0.79040 H 18 0.20402 0.00000 0.79480 0.00118 0.79598 H 19 0.19352 0.00000 0.80515 0.00133 0.80648 H 20 0.21278 0.00000 0.78582 0.00141 0.78722 ======================================================================= * Total * -0.00000 39.99441 43.86089 0.14470 84.00000 Natural Population -------------------------------------------------------- Core 39.99441 ( 99.9860% of 40) Valence 43.86089 ( 99.6839% of 44) Natural Minimal Basis 83.85530 ( 99.8277% of 84) Natural Rydberg Basis 0.14470 ( 0.1723% of 84) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.08)2p( 3.49) C 2 [core]2S( 1.01)2p( 3.37)3d( 0.01)4p( 0.01) C 3 [core]2S( 0.99)2p( 3.01)3d( 0.01)4p( 0.02) C 4 [core]2S( 1.01)2p( 3.37)3d( 0.01)4p( 0.01) C 5 [core]2S( 1.08)2p( 3.49) H 6 1S( 0.79) H 7 1S( 0.79) H 8 1S( 0.81) H 9 1S( 0.80) H 10 1S( 0.79) C 11 [core]2S( 1.07)2p( 3.52)3d( 0.01)4p( 0.01) H 12 1S( 0.78) H 13 1S( 0.78) H 14 1S( 0.79) Br 15 [core]4S( 1.89)4p( 5.17) H 16 1S( 0.80) H 17 1S( 0.79) H 18 1S( 0.79) H 19 1S( 0.81) H 20 1S( 0.79) 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 83.56752 0.43248 20 19 0 3 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 39.99440 ( 99.986% of 40) Valence Lewis 43.57312 ( 99.030% of 44) ================== ============================ Total Lewis 83.56752 ( 99.485% of 84) ----------------------------------------------------- Valence non-Lewis 0.34049 ( 0.405% of 84) Rydberg non-Lewis 0.09199 ( 0.110% of 84) ================== ============================ Total non-Lewis 0.43248 ( 0.515% of 84) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98907) BD ( 1) C 1 - C 2 ( 48.75%) 0.6982* C 1 s( 29.65%)p 2.37( 70.28%)d 0.00( 0.08%) 0.0002 0.5441 0.0214 0.0001 -0.0001 -0.0050 -0.0003 0.0003 0.0001 0.3689 -0.0188 -0.0055 0.0016 -0.7524 0.0029 0.0141 0.0025 -0.0001 0.0000 0.0005 -0.0002 -0.0182 0.0006 -0.0066 0.0019 0.0204 -0.0013 ( 51.25%) 0.7159* C 2 s( 28.42%)p 2.52( 71.50%)d 0.00( 0.08%) 0.0000 0.5325 0.0247 -0.0034 0.0002 -0.0001 -0.0032 0.0004 0.0006 -0.3968 -0.0203 0.0055 -0.0002 0.7460 -0.0215 -0.0094 -0.0011 0.0002 -0.0000 -0.0009 0.0002 -0.0210 -0.0018 -0.0096 0.0033 0.0148 0.0021 2. (1.98699) BD ( 1) C 1 - H 18 ( 60.14%) 0.7755* C 1 s( 23.00%)p 3.34( 76.90%)d 0.00( 0.09%) -0.0001 0.4796 -0.0051 0.0020 0.0002 0.0287 -0.0003 -0.0001 0.0001 0.5990 0.0151 0.0032 0.0004 0.6396 -0.0031 0.0073 0.0001 0.0015 -0.0002 0.0004 0.0007 0.0251 0.0022 -0.0158 0.0024 0.0070 -0.0000 ( 39.86%) 0.6313* H 18 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0002 0.0002 -0.0005 -0.0098 -0.0122 3. (1.98873) BD ( 1) C 1 - H 19 ( 59.75%) 0.7730* C 1 s( 23.45%)p 3.26( 76.45%)d 0.00( 0.10%) 0.0000 -0.4842 0.0069 0.0012 0.0001 0.7209 0.0056 0.0015 0.0011 0.4800 -0.0033 -0.0003 -0.0003 -0.1189 0.0153 -0.0031 -0.0007 -0.0246 -0.0002 0.0032 0.0022 0.0015 0.0010 -0.0119 0.0006 0.0136 0.0017 ( 40.25%) 0.6345* H 19 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0011 -0.0001 -0.0130 -0.0089 0.0037 4. (1.98817) BD ( 1) C 1 - H 20 ( 60.76%) 0.7795* C 1 s( 23.92%)p 3.18( 75.99%)d 0.00( 0.10%) 0.0000 0.4890 -0.0068 -0.0006 -0.0000 0.6914 0.0059 0.0016 0.0011 -0.5226 0.0011 -0.0010 0.0002 0.0921 -0.0148 0.0021 0.0007 -0.0260 0.0001 0.0019 0.0017 -0.0018 0.0001 0.0087 -0.0006 -0.0143 -0.0011 ( 39.24%) 0.6265* H 20 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0015 0.0002 -0.0129 0.0098 -0.0023 5. (1.97768) BD ( 1) C 2 - C 3 ( 49.10%) 0.7007* C 2 s( 29.43%)p 2.39( 70.43%)d 0.00( 0.15%) 0.0003 0.5424 0.0087 -0.0015 -0.0002 0.0176 -0.0075 0.0012 0.0013 -0.5160 0.0043 0.0063 -0.0016 -0.6613 0.0040 0.0127 0.0039 0.0012 -0.0010 0.0017 -0.0015 0.0306 -0.0011 -0.0136 0.0031 0.0178 -0.0027 ( 50.90%) 0.7134* C 3 s( 29.40%)p 2.40( 70.52%)d 0.00( 0.07%) 0.0001 0.5422 0.0088 -0.0004 0.0001 0.0337 -0.0025 0.0013 -0.0020 0.4522 -0.0094 0.0004 0.0019 0.7068 -0.0041 0.0012 0.0028 -0.0013 0.0004 -0.0007 0.0013 0.0212 0.0043 -0.0082 0.0001 0.0137 0.0031 6. (1.95942) BD ( 1) C 2 - H 16 ( 60.04%) 0.7748* C 2 s( 20.64%)p 3.84( 79.23%)d 0.01( 0.13%) 0.0003 -0.4540 0.0163 -0.0030 0.0000 0.7239 0.0143 0.0072 0.0021 -0.5151 0.0064 -0.0049 -0.0008 0.0497 0.0114 -0.0019 -0.0017 0.0261 0.0026 -0.0082 0.0018 0.0032 0.0004 -0.0158 0.0024 0.0153 0.0038 ( 39.96%) 0.6322* H 16 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0030 -0.0002 -0.0120 0.0108 -0.0001 7. (1.97601) BD ( 1) C 2 - H 17 ( 60.56%) 0.7782* C 2 s( 21.55%)p 3.64( 78.34%)d 0.00( 0.11%) -0.0002 0.4640 -0.0144 0.0029 -0.0000 0.6881 0.0153 0.0073 0.0019 0.5552 0.0002 0.0069 0.0004 -0.0353 -0.0113 0.0020 0.0016 0.0266 0.0027 -0.0062 0.0013 -0.0029 -0.0009 0.0094 -0.0010 -0.0138 -0.0047 ( 39.44%) 0.6280* H 17 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0019 0.0001 -0.0120 -0.0099 0.0015 8. (1.97768) BD ( 1) C 3 - C 4 ( 50.90%) 0.7134* C 3 s( 29.40%)p 2.40( 70.52%)d 0.00( 0.07%) 0.0001 0.5422 0.0088 -0.0004 0.0001 0.0337 -0.0025 0.0013 -0.0020 0.4522 -0.0094 0.0004 0.0019 -0.7068 0.0041 -0.0012 -0.0028 -0.0013 0.0004 0.0007 -0.0013 -0.0212 -0.0043 -0.0082 0.0001 0.0137 0.0031 ( 49.10%) 0.7007* C 4 s( 29.43%)p 2.39( 70.43%)d 0.00( 0.15%) 0.0003 0.5424 0.0087 -0.0015 -0.0002 0.0176 -0.0075 0.0012 0.0013 -0.5160 0.0043 0.0063 -0.0016 0.6613 -0.0040 -0.0127 -0.0039 0.0012 -0.0010 -0.0017 0.0015 -0.0306 0.0011 -0.0136 0.0031 0.0178 -0.0027 9. (1.98277) BD ( 1) C 3 - C 11 ( 51.02%) 0.7143* C 3 s( 29.00%)p 2.45( 70.94%)d 0.00( 0.06%) 0.0001 0.5383 0.0157 0.0012 0.0001 -0.5899 0.0122 -0.0008 -0.0033 -0.6007 0.0180 -0.0027 0.0005 0.0000 -0.0000 0.0000 0.0000 0.0204 0.0060 -0.0000 0.0000 0.0000 0.0000 0.0035 -0.0015 -0.0126 -0.0047 ( 48.98%) 0.6999* C 11 s( 30.76%)p 2.24( 69.06%)d 0.01( 0.18%) 0.0003 0.5545 0.0128 -0.0024 0.0004 0.6224 -0.0157 -0.0110 0.0006 0.5502 -0.0016 -0.0130 -0.0011 0.0000 0.0000 0.0000 -0.0000 0.0368 -0.0032 0.0000 -0.0000 -0.0000 -0.0000 0.0015 0.0011 -0.0208 0.0016 10. (1.96640) BD ( 1) C 3 -Br 15 ( 45.06%) 0.6713* C 3 s( 12.42%)p 7.04( 87.35%)d 0.02( 0.23%) 0.0000 0.3492 -0.0468 0.0014 -0.0003 0.8027 0.0305 -0.0150 -0.0057 -0.4770 -0.0184 0.0074 0.0041 -0.0000 0.0000 -0.0000 -0.0000 -0.0357 0.0065 0.0000 -0.0000 -0.0000 -0.0000 0.0193 -0.0038 -0.0245 0.0051 ( 54.94%) 0.7412*Br 15 s( 11.64%)p 7.58( 88.17%)d 0.02( 0.20%) 0.0000 0.0000 0.0004 0.3396 -0.0324 -0.0006 -0.0001 0.0000 -0.0000 0.0000 -0.0003 -0.8099 0.0365 -0.0011 -0.0007 -0.0003 0.0000 -0.0000 0.0001 0.4731 -0.0219 0.0006 0.0001 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0344 0.0020 -0.0005 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0185 -0.0014 0.0004 -0.0000 -0.0210 0.0026 -0.0004 11. (1.98907) BD ( 1) C 4 - C 5 ( 51.25%) 0.7159* C 4 s( 28.42%)p 2.52( 71.50%)d 0.00( 0.08%) 0.0000 0.5325 0.0247 -0.0034 0.0002 -0.0001 -0.0032 0.0004 0.0006 -0.3968 -0.0203 0.0055 -0.0002 -0.7460 0.0215 0.0094 0.0011 0.0002 -0.0000 0.0009 -0.0002 0.0210 0.0018 -0.0096 0.0033 0.0148 0.0021 ( 48.75%) 0.6982* C 5 s( 29.65%)p 2.37( 70.28%)d 0.00( 0.08%) 0.0002 0.5441 0.0214 0.0001 -0.0001 -0.0050 -0.0003 0.0003 0.0001 0.3689 -0.0188 -0.0055 0.0016 0.7524 -0.0029 -0.0141 -0.0025 -0.0001 0.0000 -0.0005 0.0002 0.0182 -0.0006 -0.0066 0.0019 0.0204 -0.0013 12. (1.95942) BD ( 1) C 4 - H 9 ( 60.04%) 0.7748* C 4 s( 20.64%)p 3.84( 79.23%)d 0.01( 0.13%) 0.0003 -0.4540 0.0163 -0.0030 0.0000 0.7239 0.0143 0.0072 0.0021 -0.5151 0.0064 -0.0049 -0.0008 -0.0497 -0.0114 0.0019 0.0017 0.0261 0.0026 0.0082 -0.0018 -0.0032 -0.0004 -0.0158 0.0024 0.0153 0.0038 ( 39.96%) 0.6322* H 9 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0030 -0.0002 -0.0120 0.0108 0.0001 13. (1.97601) BD ( 1) C 4 - H 10 ( 60.56%) 0.7782* C 4 s( 21.55%)p 3.64( 78.34%)d 0.00( 0.11%) -0.0002 0.4640 -0.0144 0.0029 -0.0000 0.6881 0.0153 0.0073 0.0019 0.5552 0.0002 0.0069 0.0004 0.0353 0.0113 -0.0020 -0.0016 0.0266 0.0027 0.0062 -0.0013 0.0029 0.0009 0.0094 -0.0010 -0.0138 -0.0047 ( 39.44%) 0.6280* H 10 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0019 0.0001 -0.0120 -0.0099 -0.0015 14. (1.98699) BD ( 1) C 5 - H 6 ( 60.14%) 0.7755* C 5 s( 23.00%)p 3.34( 76.90%)d 0.00( 0.09%) 0.0001 -0.4796 0.0051 -0.0020 -0.0002 -0.0287 0.0003 0.0001 -0.0001 -0.5990 -0.0151 -0.0032 -0.0004 0.6396 -0.0031 0.0073 0.0001 -0.0015 0.0002 0.0004 0.0007 0.0251 0.0022 0.0158 -0.0024 -0.0070 0.0000 ( 39.86%) 0.6313* H 6 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0002 -0.0002 0.0005 0.0098 -0.0122 15. (1.98817) BD ( 1) C 5 - H 7 ( 60.76%) 0.7795* C 5 s( 23.92%)p 3.18( 75.99%)d 0.00( 0.10%) 0.0000 0.4890 -0.0068 -0.0006 -0.0000 0.6914 0.0059 0.0016 0.0011 -0.5226 0.0011 -0.0010 0.0002 -0.0921 0.0148 -0.0021 -0.0007 -0.0260 0.0001 -0.0019 -0.0017 0.0018 -0.0001 0.0087 -0.0006 -0.0143 -0.0011 ( 39.24%) 0.6265* H 7 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0015 0.0002 -0.0129 0.0098 0.0023 16. (1.98873) BD ( 1) C 5 - H 8 ( 59.75%) 0.7730* C 5 s( 23.45%)p 3.26( 76.45%)d 0.00( 0.10%) 0.0000 -0.4842 0.0069 0.0012 0.0001 0.7209 0.0056 0.0015 0.0011 0.4800 -0.0033 -0.0003 -0.0003 0.1189 -0.0153 0.0031 0.0007 -0.0246 -0.0002 -0.0032 -0.0022 -0.0015 -0.0010 -0.0119 0.0006 0.0136 0.0017 ( 40.25%) 0.6345* H 8 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0011 -0.0001 -0.0130 -0.0089 -0.0037 17. (1.98608) BD ( 1) C 11 - H 12 ( 60.84%) 0.7800* C 11 s( 23.42%)p 3.27( 76.47%)d 0.00( 0.11%) 0.0002 -0.4839 0.0017 -0.0003 0.0002 -0.0246 -0.0144 0.0018 -0.0005 0.5143 -0.0077 0.0059 0.0005 0.7065 0.0133 0.0008 -0.0002 0.0025 0.0009 0.0064 -0.0016 -0.0245 -0.0040 0.0066 0.0025 -0.0196 -0.0009 ( 39.16%) 0.6258* H 12 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0001 0.0008 -0.0090 -0.0110 18. (1.98608) BD ( 1) C 11 - H 13 ( 60.84%) 0.7800* C 11 s( 23.42%)p 3.27( 76.47%)d 0.00( 0.11%) 0.0002 -0.4839 0.0017 -0.0003 0.0002 -0.0246 -0.0144 0.0018 -0.0005 0.5143 -0.0077 0.0059 0.0005 -0.7065 -0.0133 -0.0008 0.0002 0.0025 0.0009 -0.0064 0.0016 0.0245 0.0040 0.0066 0.0025 -0.0196 -0.0009 ( 39.16%) 0.6258* H 13 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0001 0.0008 -0.0090 0.0110 19. (1.96994) BD ( 1) C 11 - H 14 ( 60.18%) 0.7758* C 11 s( 22.36%)p 3.47( 77.51%)d 0.01( 0.13%) 0.0003 -0.4728 0.0058 -0.0020 0.0001 0.7800 -0.0096 0.0055 0.0004 -0.4075 -0.0206 -0.0006 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0295 0.0015 -0.0000 0.0000 0.0000 0.0000 -0.0077 -0.0049 0.0191 -0.0001 ( 39.82%) 0.6310* H 14 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0020 -0.0002 -0.0140 0.0050 0.0000 20. (1.99936) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 21. (1.99910) CR ( 1) C 2 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 0.0005 -0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 22. (1.99903) CR ( 1) C 3 s(100.00%) 1.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 23. (1.99910) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0005 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 24. (1.99936) CR ( 1) C 5 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 -0.0000 0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 25. (1.99917) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0004 0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 26. (2.00000) CR ( 1)Br 15 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 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 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. (2.00000) CR ( 2)Br 15 s(100.00%) -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 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 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. (1.99981) CR ( 3)Br 15 s(100.00%)p 0.00( 0.00%) -0.0000 -0.0000 1.0000 0.0000 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 -0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 29. (2.00000) CR ( 4)Br 15 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 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 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 30. (1.99990) CR ( 5)Br 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 -0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 31. (2.00000) CR ( 6)Br 15 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 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 -0.0000 32. (1.99996) CR ( 7)Br 15 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 0.0002 -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 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 33. (2.00000) CR ( 8)Br 15 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 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 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99999) CR ( 9)Br 15 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 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 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99985) CR (10)Br 15 s( 0.00%)p 0.00( 0.00%)d 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 -0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 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 36. (1.99995) CR (11)Br 15 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 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 37. (1.99997) CR (12)Br 15 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99991) CR (13)Br 15 s( 0.00%)p 0.00( 0.00%)d 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 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 39. (1.99993) CR (14)Br 15 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 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 40. (1.99476) LP ( 1)Br 15 s( 88.29%)p 0.13( 11.71%)d 0.00( 0.00%) -0.0000 0.0000 -0.0002 0.9396 0.0061 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0002 0.2712 -0.0103 0.0008 -0.0008 0.0002 0.0000 0.0000 -0.0001 -0.2083 0.0055 -0.0004 0.0005 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0025 -0.0007 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0010 0.0004 -0.0001 0.0000 0.0016 -0.0005 0.0001 41. (1.97919) LP ( 2)Br 15 s( 0.16%)p99.99( 99.83%)d 0.03( 0.00%) -0.0000 -0.0000 -0.0000 0.0405 0.0002 0.0005 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5165 0.0054 -0.0010 0.0002 -0.0001 0.0000 0.0000 -0.0001 0.8552 0.0108 -0.0019 0.0003 -0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0001 -0.0027 0.0005 0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0063 0.0005 0.0003 -0.0000 -0.0007 -0.0004 0.0000 42. (1.97575) LP ( 3)Br 15 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9999 0.0126 0.0011 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0068 0.0001 0.0004 -0.0001 0.0030 -0.0006 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (0.00295) RY*( 1) C 1 s( 3.93%)p23.70( 93.05%)d 0.77( 3.02%) -0.0000 0.0091 0.1586 0.1183 0.0007 0.0014 -0.0148 0.0007 -0.0067 -0.0148 0.6759 -0.0342 -0.0041 -0.0070 0.6837 0.0669 0.0089 0.0310 -0.0201 0.0003 -0.0062 0.0169 0.1164 0.0215 0.0063 0.0938 0.0756 44. (0.00099) RY*( 2) C 1 s( 0.54%)p99.99( 82.69%)d31.24( 16.77%) -0.0000 0.0003 0.0729 -0.0074 -0.0019 0.0178 -0.8737 0.1914 -0.1119 -0.0016 -0.0968 0.0220 0.0229 0.0032 0.0542 0.0155 -0.0245 0.2715 0.1071 -0.1755 -0.2224 0.0131 -0.0249 0.0209 -0.0154 -0.0252 0.0125 45. (0.00049) RY*( 3) C 1 s( 37.02%)p 1.44( 53.22%)d 0.26( 9.76%) 0.0000 0.0034 0.5100 -0.3314 0.0160 -0.0022 0.1096 -0.0092 0.0084 -0.0083 -0.3932 -0.1774 0.2685 0.0157 0.3319 0.0284 -0.3879 -0.0153 -0.0450 0.0584 0.0056 0.2405 -0.0831 0.0739 -0.0338 -0.0954 0.1072 46. (0.00029) RY*( 4) C 1 s( 34.95%)p 1.46( 51.14%)d 0.40( 13.91%) 0.0000 0.0093 0.0568 0.5883 0.0082 -0.0012 0.0718 0.0151 0.0010 -0.0024 -0.4687 0.1459 -0.1682 0.0215 0.4224 -0.2354 0.0495 0.0083 -0.0287 0.0820 -0.0650 -0.2944 -0.1001 -0.0058 -0.0696 -0.0221 -0.1587 47. (0.00015) RY*( 5) C 1 s( 5.58%)p 6.01( 33.57%)d10.89( 60.84%) -0.0000 -0.0012 0.2349 0.0106 -0.0238 0.0039 -0.0429 -0.2338 -0.0642 0.0128 0.0553 0.4988 0.0126 -0.0002 -0.0634 0.1236 0.0599 0.0347 -0.2070 -0.3778 0.4124 -0.0987 -0.0539 0.2716 -0.2583 -0.3066 0.0666 48. (0.00012) RY*( 6) C 1 s( 18.13%)p 2.68( 48.66%)d 1.83( 33.21%) -0.0000 0.0029 0.1612 0.3940 0.0092 -0.0044 -0.0996 -0.2955 -0.0539 0.0004 0.1726 -0.2687 0.0617 -0.0166 -0.1916 -0.4769 -0.1273 -0.1587 0.1697 -0.2157 0.1393 0.4096 -0.1743 -0.0616 0.0202 -0.0628 -0.0768 49. (0.00006) RY*( 7) C 1 s( 2.03%)p12.73( 25.79%)d35.62( 72.18%) 50. (0.00002) RY*( 8) C 1 s( 16.27%)p 4.23( 68.76%)d 0.92( 14.97%) 51. (0.00001) RY*( 9) C 1 s( 4.21%)p21.84( 91.94%)d 0.91( 3.85%) 52. (0.00001) RY*(10) C 1 s( 2.53%)p 6.67( 16.87%)d31.89( 80.60%) 53. (0.00000) RY*(11) C 1 s( 2.72%)p35.27( 96.02%)d 0.46( 1.26%) 54. (0.00000) RY*(12) C 1 s( 21.50%)p 3.61( 77.53%)d 0.05( 0.97%) 55. (0.00000) RY*(13) C 1 s( 2.65%)p 5.61( 14.84%)d31.17( 82.51%) 56. (0.00000) RY*(14) C 1 s( 99.88%)p 0.00( 0.09%)d 0.00( 0.03%) 57. (0.00001) RY*(15) C 1 s( 0.66%)p79.62( 52.16%)d72.01( 47.18%) 58. (0.00000) RY*(16) C 1 s( 0.60%)p37.60( 22.53%)d99.99( 76.87%) 59. (0.00001) RY*(17) C 1 s( 6.88%)p 4.01( 27.61%)d 9.52( 65.51%) 60. (0.00001) RY*(18) C 1 s( 13.57%)p 0.49( 6.58%)d 5.89( 79.85%) 61. (0.00001) RY*(19) C 1 s( 7.76%)p 1.38( 10.72%)d10.51( 81.52%) 62. (0.00000) RY*(20) C 1 s( 6.78%)p 0.71( 4.85%)d13.03( 88.37%) 63. (0.00000) RY*(21) C 1 s( 7.54%)p 2.71( 20.42%)d 9.55( 72.04%) 64. (0.00001) RY*(22) C 1 s( 4.27%)p 0.31( 1.34%)d22.11( 94.39%) 65. (0.00526) RY*( 1) C 2 s( 0.34%)p99.99( 96.00%)d10.90( 3.66%) 0.0000 -0.0047 0.0468 -0.0336 -0.0041 0.0261 -0.9448 -0.0035 -0.0348 0.0090 -0.2166 0.0293 0.0010 -0.0019 0.1305 -0.0191 -0.0131 -0.1269 -0.1043 0.0303 -0.0270 -0.0489 0.0226 -0.0018 0.0321 0.0045 0.0635 66. (0.00364) RY*( 2) C 2 s( 2.31%)p39.34( 90.68%)d 3.04( 7.01%) 0.0000 0.0048 0.1080 0.1066 -0.0006 -0.0040 0.2484 0.0406 0.0164 0.0132 -0.6709 0.0464 0.0315 -0.0022 0.6195 -0.0629 -0.0447 0.0103 0.0395 0.0034 -0.0314 0.0698 -0.0886 -0.0602 0.1155 0.1103 0.1600 67. (0.00107) RY*( 3) C 2 s( 51.78%)p 0.47( 24.19%)d 0.46( 24.03%) 0.0000 -0.0130 0.7037 0.1498 -0.0050 -0.0021 0.0325 -0.0789 -0.0479 0.0283 -0.0890 0.2065 -0.0382 -0.0098 -0.3355 0.2060 0.1563 -0.0173 -0.0220 -0.0709 -0.0013 0.1249 0.2679 -0.2112 0.2010 0.0380 0.2463 68. (0.00079) RY*( 4) C 2 s( 16.94%)p 4.59( 77.77%)d 0.31( 5.29%) 0.0000 0.0150 0.1384 0.3868 -0.0191 0.0011 -0.0567 -0.0685 -0.0697 0.0039 0.5103 -0.0454 0.2120 0.0279 0.5029 0.3971 -0.2147 -0.0648 -0.0395 -0.0302 0.0733 0.1661 -0.0370 -0.0409 -0.0207 -0.0963 0.0232 69. (0.00066) RY*( 5) C 2 s( 18.68%)p 3.12( 58.23%)d 1.24( 23.08%) -0.0000 0.0023 0.2716 0.3360 0.0131 0.0017 -0.0006 -0.0875 -0.0752 0.0049 0.1887 0.2455 0.0930 -0.0167 0.1408 -0.6417 0.1803 -0.0748 -0.0106 -0.0611 0.0715 -0.3000 -0.0034 0.0579 -0.1125 0.1704 -0.2850 70. (0.00041) RY*( 6) C 2 s( 1.59%)p13.28( 21.10%)d48.66( 77.31%) -0.0000 0.0023 0.0953 0.0822 0.0073 -0.0068 -0.0244 -0.3880 0.2013 -0.0050 0.0461 -0.0886 0.0156 -0.0030 0.0409 -0.0833 -0.0215 0.4305 -0.0595 0.3069 -0.6629 -0.0916 0.0077 0.0581 -0.0242 -0.1808 0.0744 71. (0.00036) RY*( 7) C 2 s( 15.54%)p 1.87( 29.09%)d 3.56( 55.37%) 0.0000 -0.0106 -0.2094 0.3330 0.0249 -0.0105 -0.0729 0.1676 0.1412 0.0147 -0.0120 0.2890 -0.0966 0.0044 -0.1718 0.1159 -0.3181 0.2747 -0.0072 0.2330 -0.0169 0.0597 -0.0309 -0.1765 0.0797 0.6046 -0.1265 72. (0.00028) RY*( 8) C 2 s( 22.07%)p 2.26( 49.96%)d 1.27( 27.97%) -0.0000 -0.0084 -0.2358 0.4053 -0.0281 0.0200 0.0625 -0.3598 -0.1303 -0.0236 -0.3365 0.1598 0.2511 -0.0088 -0.2787 0.2408 -0.1039 -0.3582 0.0434 -0.0221 -0.0716 -0.1405 0.0488 0.2737 -0.1689 -0.1147 -0.0717 73. (0.00019) RY*( 9) C 2 s( 5.94%)p 4.41( 26.16%)d11.44( 67.90%) 0.0000 0.0004 0.0847 0.2241 0.0446 0.0119 -0.0003 -0.1992 -0.0803 0.0014 -0.0515 -0.3570 -0.1882 0.0032 -0.1281 -0.1767 0.0472 -0.0903 -0.0754 0.5960 0.3944 0.2702 -0.2619 0.0582 0.0401 -0.0519 0.0720 74. (0.00010) RY*(10) C 2 s( 5.90%)p10.16( 59.89%)d 5.80( 34.21%) 75. (0.00006) RY*(11) C 2 s( 19.87%)p 2.02( 40.13%)d 2.01( 40.00%) 76. (0.00004) RY*(12) C 2 s( 2.73%)p17.88( 48.79%)d17.77( 48.48%) 77. (0.00002) RY*(13) C 2 s( 5.04%)p 3.28( 16.54%)d15.57( 78.42%) 78. (0.00000) RY*(14) C 2 s( 0.58%)p 4.42( 2.57%)d99.99( 96.84%) 79. (0.00000) RY*(15) C 2 s( 99.06%)p 0.01( 0.80%)d 0.00( 0.14%) 80. (0.00001) RY*(16) C 2 s( 1.83%)p19.96( 36.51%)d33.70( 61.66%) 81. (0.00001) RY*(17) C 2 s( 1.53%)p19.01( 29.05%)d45.42( 69.42%) 82. (0.00000) RY*(18) C 2 s( 13.66%)p 6.07( 82.93%)d 0.25( 3.42%) 83. (0.00001) RY*(19) C 2 s( 6.21%)p 0.85( 5.26%)d14.25( 88.53%) 84. (0.00000) RY*(20) C 2 s( 2.72%)p 1.80( 4.91%)d33.98( 92.38%) 85. (0.00000) RY*(21) C 2 s( 0.63%)p99.99( 87.58%)d18.60( 11.79%) 86. (0.00000) RY*(22) C 2 s( 5.02%)p 2.46( 12.35%)d16.46( 82.63%) 87. (0.00758) RY*( 1) C 3 s( 1.58%)p60.13( 94.84%)d 2.27( 3.58%) -0.0000 0.0031 0.1188 -0.0402 -0.0056 0.0294 0.2666 0.0957 -0.0039 0.0135 0.9296 0.0540 0.0070 0.0000 0.0000 -0.0000 0.0000 0.1184 -0.0076 0.0000 -0.0000 -0.0000 -0.0000 0.1348 -0.0328 0.0465 0.0193 88. (0.00653) RY*( 2) C 3 s( 0.00%)p 1.00( 97.21%)d 0.03( 2.79%) 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0062 0.9821 0.0843 0.0195 0.0000 0.0000 0.1580 -0.0213 -0.0246 0.0429 0.0000 -0.0000 -0.0000 -0.0000 89. (0.00471) RY*( 3) C 3 s( 5.21%)p16.57( 86.28%)d 1.63( 8.51%) -0.0000 0.0148 0.2177 -0.0665 -0.0066 0.0438 -0.8711 0.2003 0.0027 -0.0342 0.2017 -0.1414 0.0056 -0.0000 -0.0000 0.0000 -0.0000 0.1512 0.0723 -0.0000 0.0000 0.0000 0.0000 -0.1678 -0.0222 0.1662 0.0272 90. (0.00134) RY*( 4) C 3 s( 15.40%)p 3.50( 53.87%)d 2.00( 30.73%) -0.0000 0.0029 -0.2438 0.3074 -0.0046 -0.0302 -0.3582 -0.5459 -0.0487 0.0184 0.2402 0.2188 0.0558 -0.0000 0.0000 -0.0000 0.0000 -0.4276 -0.0589 -0.0000 0.0000 0.0000 0.0000 0.1450 0.0492 -0.3103 0.0351 91. (0.00118) RY*( 5) C 3 s( 15.66%)p 1.74( 27.29%)d 3.64( 57.06%) -0.0000 -0.0000 0.1576 0.3627 0.0139 0.0087 -0.0749 0.2237 -0.0854 0.0048 -0.1045 0.4382 -0.0832 -0.0000 0.0000 -0.0000 0.0000 0.1643 0.1658 -0.0000 0.0000 0.0000 0.0000 0.3602 -0.3902 -0.0517 -0.4811 92. (0.00096) RY*( 6) C 3 s( 0.00%)p 1.00( 4.88%)d19.51( 95.12%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0216 0.1020 -0.1420 0.1332 -0.0000 -0.0000 -0.4801 0.5016 0.6309 0.2666 -0.0000 0.0000 0.0000 0.0000 93. (0.00047) RY*( 7) C 3 s( 28.19%)p 0.25( 7.06%)d 2.30( 64.76%) 0.0000 -0.0050 0.5139 0.1322 -0.0165 0.0090 0.1376 -0.0625 -0.0304 -0.0226 0.0164 0.2067 0.0565 0.0000 0.0000 -0.0000 0.0000 -0.5058 -0.0707 0.0000 0.0000 -0.0000 -0.0000 -0.5239 -0.1615 0.2791 -0.0910 94. (0.00043) RY*( 8) C 3 s( 0.00%)p 1.00( 43.74%)d 1.29( 56.26%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0082 0.0085 0.6610 -0.0199 -0.0000 -0.0000 -0.4362 -0.5521 0.2596 -0.0030 -0.0000 -0.0000 0.0000 -0.0000 95. (0.00031) RY*( 9) C 3 s( 19.82%)p 2.42( 48.00%)d 1.62( 32.17%) 0.0000 -0.0022 0.4019 0.1911 -0.0147 0.0145 0.0305 -0.3888 0.0832 -0.0065 -0.0760 -0.4957 0.2632 -0.0000 0.0000 -0.0000 0.0000 0.0516 -0.0818 -0.0000 -0.0000 0.0000 -0.0000 0.4684 -0.0578 0.2952 -0.0502 96. (0.00026) RY*(10) C 3 s( 27.80%)p 0.62( 17.36%)d 1.97( 54.84%) 0.0000 -0.0026 0.5043 -0.1531 -0.0149 0.0158 -0.0101 -0.0644 -0.1861 -0.0034 -0.0910 0.3344 -0.1201 -0.0000 0.0000 0.0000 -0.0000 0.0510 0.1773 -0.0000 -0.0000 0.0000 0.0000 0.2200 0.6578 -0.1343 0.1234 97. (0.00025) RY*(11) C 3 s( 0.00%)p 1.00( 50.95%)d 0.96( 49.05%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0024 -0.1015 0.7063 0.0178 -0.0000 -0.0000 0.2181 0.5634 -0.2258 0.2732 0.0000 -0.0000 0.0000 -0.0000 98. (0.00016) RY*(12) C 3 s( 63.89%)p 0.15( 9.87%)d 0.41( 26.24%) -0.0000 -0.0002 0.0165 0.7974 -0.0525 0.0123 0.0931 0.1694 0.1293 -0.0005 0.0282 -0.2003 -0.0600 0.0000 -0.0000 0.0000 0.0000 0.1881 0.1704 0.0000 0.0000 -0.0000 0.0000 -0.2601 0.2883 -0.1269 0.1764 99. (0.00008) RY*(13) C 3 s( 0.00%)p 1.00( 24.48%)d 3.08( 75.52%) 100. (0.00008) RY*(14) C 3 s( 0.82%)p44.60( 36.71%)d75.88( 62.47%) 101. (0.00004) RY*(15) C 3 s( 17.51%)p 0.37( 6.39%)d 4.35( 76.10%) 102. (0.00003) RY*(16) C 3 s( 0.00%)p 1.00( 76.61%)d 0.31( 23.39%) 103. (0.00003) RY*(17) C 3 s( 0.00%)p 1.00( 2.22%)d44.03( 97.78%) 104. (0.00000) RY*(18) C 3 s( 2.22%)p 4.75( 10.55%)d39.30( 87.23%) 105. (0.00001) RY*(19) C 3 s( 1.34%)p71.79( 96.26%)d 1.79( 2.40%) 106. (0.00000) RY*(20) C 3 s( 0.28%)p99.99( 94.50%)d18.67( 5.22%) 107. (0.00001) RY*(21) C 3 s( 1.92%)p 5.83( 11.17%)d45.34( 86.92%) 108. (0.00000) RY*(22) C 3 s( 98.16%)p 0.00( 0.41%)d 0.01( 1.43%) 109. (0.00526) RY*( 1) C 4 s( 0.34%)p99.99( 96.00%)d10.90( 3.66%) 0.0000 -0.0047 0.0468 -0.0336 -0.0041 0.0261 -0.9448 -0.0035 -0.0348 0.0090 -0.2166 0.0293 0.0010 0.0019 -0.1305 0.0191 0.0131 -0.1269 -0.1043 -0.0303 0.0270 0.0489 -0.0226 -0.0018 0.0321 0.0045 0.0635 110. (0.00364) RY*( 2) C 4 s( 2.31%)p39.34( 90.68%)d 3.04( 7.01%) 0.0000 0.0048 0.1080 0.1066 -0.0006 -0.0040 0.2484 0.0406 0.0164 0.0132 -0.6709 0.0464 0.0315 0.0022 -0.6195 0.0629 0.0447 0.0103 0.0395 -0.0034 0.0314 -0.0698 0.0886 -0.0602 0.1155 0.1103 0.1600 111. (0.00107) RY*( 3) C 4 s( 51.78%)p 0.47( 24.19%)d 0.46( 24.03%) 0.0000 -0.0130 0.7037 0.1498 -0.0050 -0.0021 0.0325 -0.0789 -0.0479 0.0283 -0.0890 0.2065 -0.0382 0.0098 0.3355 -0.2060 -0.1563 -0.0173 -0.0220 0.0709 0.0013 -0.1249 -0.2679 -0.2112 0.2010 0.0380 0.2463 112. (0.00079) RY*( 4) C 4 s( 16.94%)p 4.59( 77.77%)d 0.31( 5.29%) 0.0000 0.0150 0.1384 0.3868 -0.0191 0.0011 -0.0567 -0.0685 -0.0697 0.0039 0.5103 -0.0454 0.2120 -0.0279 -0.5029 -0.3971 0.2147 -0.0648 -0.0395 0.0302 -0.0733 -0.1661 0.0370 -0.0409 -0.0207 -0.0963 0.0232 113. (0.00066) RY*( 5) C 4 s( 18.68%)p 3.12( 58.23%)d 1.24( 23.08%) 0.0000 0.0023 0.2716 0.3360 0.0131 0.0017 -0.0006 -0.0875 -0.0752 0.0049 0.1887 0.2455 0.0930 0.0167 -0.1408 0.6417 -0.1803 -0.0748 -0.0106 0.0611 -0.0715 0.3000 0.0034 0.0579 -0.1125 0.1704 -0.2850 114. (0.00041) RY*( 6) C 4 s( 1.59%)p13.28( 21.10%)d48.66( 77.31%) -0.0000 0.0023 0.0953 0.0822 0.0073 -0.0068 -0.0244 -0.3880 0.2013 -0.0050 0.0461 -0.0886 0.0156 0.0030 -0.0409 0.0833 0.0215 0.4305 -0.0595 -0.3069 0.6629 0.0916 -0.0077 0.0581 -0.0242 -0.1808 0.0744 115. (0.00036) RY*( 7) C 4 s( 15.54%)p 1.87( 29.09%)d 3.56( 55.37%) -0.0000 -0.0106 -0.2094 0.3330 0.0249 -0.0105 -0.0729 0.1676 0.1412 0.0147 -0.0120 0.2890 -0.0966 -0.0044 0.1718 -0.1159 0.3181 0.2747 -0.0072 -0.2330 0.0169 -0.0597 0.0309 -0.1765 0.0797 0.6046 -0.1265 116. (0.00028) RY*( 8) C 4 s( 22.07%)p 2.26( 49.96%)d 1.27( 27.97%) -0.0000 -0.0084 -0.2358 0.4053 -0.0281 0.0200 0.0625 -0.3598 -0.1303 -0.0236 -0.3365 0.1598 0.2511 0.0088 0.2787 -0.2408 0.1039 -0.3582 0.0434 0.0221 0.0716 0.1405 -0.0488 0.2737 -0.1689 -0.1147 -0.0717 117. (0.00019) RY*( 9) C 4 s( 5.94%)p 4.41( 26.16%)d11.44( 67.90%) 0.0000 0.0004 0.0847 0.2241 0.0446 0.0119 -0.0003 -0.1992 -0.0803 0.0014 -0.0515 -0.3570 -0.1882 -0.0032 0.1281 0.1767 -0.0472 -0.0903 -0.0754 -0.5960 -0.3944 -0.2702 0.2619 0.0582 0.0401 -0.0519 0.0720 118. (0.00010) RY*(10) C 4 s( 5.90%)p10.16( 59.89%)d 5.80( 34.21%) 119. (0.00006) RY*(11) C 4 s( 19.87%)p 2.02( 40.13%)d 2.01( 40.00%) 120. (0.00004) RY*(12) C 4 s( 2.73%)p17.88( 48.79%)d17.77( 48.48%) 121. (0.00002) RY*(13) C 4 s( 5.04%)p 3.28( 16.54%)d15.57( 78.42%) 122. (0.00000) RY*(14) C 4 s( 0.58%)p 4.42( 2.57%)d99.99( 96.84%) 123. (0.00000) RY*(15) C 4 s( 99.06%)p 0.01( 0.80%)d 0.00( 0.14%) 124. (0.00001) RY*(16) C 4 s( 1.83%)p19.96( 36.51%)d33.70( 61.66%) 125. (0.00001) RY*(17) C 4 s( 1.53%)p19.01( 29.05%)d45.42( 69.42%) 126. (0.00000) RY*(18) C 4 s( 13.66%)p 6.07( 82.93%)d 0.25( 3.42%) 127. (0.00001) RY*(19) C 4 s( 6.21%)p 0.85( 5.26%)d14.25( 88.53%) 128. (0.00000) RY*(20) C 4 s( 2.72%)p 1.80( 4.91%)d33.98( 92.38%) 129. (0.00000) RY*(21) C 4 s( 0.63%)p99.99( 87.58%)d18.60( 11.79%) 130. (0.00000) RY*(22) C 4 s( 5.02%)p 2.46( 12.35%)d16.46( 82.63%) 131. (0.00295) RY*( 1) C 5 s( 3.93%)p23.70( 93.05%)d 0.77( 3.02%) -0.0000 0.0091 0.1586 0.1183 0.0007 0.0014 -0.0148 0.0007 -0.0067 -0.0148 0.6759 -0.0342 -0.0041 0.0070 -0.6837 -0.0669 -0.0089 0.0310 -0.0201 -0.0003 0.0062 -0.0169 -0.1164 0.0215 0.0063 0.0938 0.0756 132. (0.00099) RY*( 2) C 5 s( 0.54%)p99.99( 82.69%)d31.24( 16.77%) -0.0000 0.0003 0.0729 -0.0074 -0.0019 0.0178 -0.8737 0.1914 -0.1119 -0.0016 -0.0968 0.0220 0.0229 -0.0032 -0.0542 -0.0155 0.0245 0.2715 0.1071 0.1755 0.2224 -0.0131 0.0249 0.0209 -0.0154 -0.0252 0.0125 133. (0.00049) RY*( 3) C 5 s( 37.02%)p 1.44( 53.22%)d 0.26( 9.76%) 0.0000 0.0034 0.5100 -0.3314 0.0160 -0.0022 0.1096 -0.0092 0.0084 -0.0083 -0.3932 -0.1774 0.2685 -0.0157 -0.3319 -0.0284 0.3879 -0.0153 -0.0450 -0.0584 -0.0056 -0.2405 0.0831 0.0739 -0.0338 -0.0954 0.1072 134. (0.00029) RY*( 4) C 5 s( 34.95%)p 1.46( 51.14%)d 0.40( 13.91%) 0.0000 0.0093 0.0568 0.5883 0.0082 -0.0012 0.0718 0.0151 0.0010 -0.0024 -0.4687 0.1459 -0.1682 -0.0215 -0.4224 0.2354 -0.0495 0.0083 -0.0287 -0.0820 0.0650 0.2944 0.1001 -0.0058 -0.0696 -0.0221 -0.1587 135. (0.00015) RY*( 5) C 5 s( 5.58%)p 6.01( 33.57%)d10.89( 60.84%) -0.0000 -0.0012 0.2349 0.0106 -0.0238 0.0039 -0.0429 -0.2338 -0.0642 0.0128 0.0553 0.4988 0.0126 0.0002 0.0634 -0.1236 -0.0599 0.0347 -0.2070 0.3778 -0.4124 0.0987 0.0539 0.2716 -0.2583 -0.3066 0.0666 136. (0.00012) RY*( 6) C 5 s( 18.13%)p 2.68( 48.66%)d 1.83( 33.21%) -0.0000 0.0029 0.1612 0.3940 0.0092 -0.0044 -0.0996 -0.2955 -0.0539 0.0004 0.1726 -0.2687 0.0617 0.0166 0.1916 0.4769 0.1273 -0.1587 0.1697 0.2157 -0.1393 -0.4096 0.1743 -0.0616 0.0202 -0.0628 -0.0768 137. (0.00006) RY*( 7) C 5 s( 2.03%)p12.73( 25.79%)d35.62( 72.18%) 138. (0.00002) RY*( 8) C 5 s( 16.27%)p 4.23( 68.76%)d 0.92( 14.97%) 139. (0.00001) RY*( 9) C 5 s( 4.21%)p21.84( 91.94%)d 0.91( 3.85%) 140. (0.00001) RY*(10) C 5 s( 2.53%)p 6.67( 16.87%)d31.89( 80.60%) 141. (0.00000) RY*(11) C 5 s( 2.72%)p35.27( 96.02%)d 0.46( 1.26%) 142. (0.00000) RY*(12) C 5 s( 21.50%)p 3.61( 77.53%)d 0.05( 0.97%) 143. (0.00000) RY*(13) C 5 s( 2.65%)p 5.61( 14.84%)d31.17( 82.51%) 144. (0.00000) RY*(14) C 5 s( 99.88%)p 0.00( 0.09%)d 0.00( 0.03%) 145. (0.00001) RY*(15) C 5 s( 0.66%)p79.62( 52.16%)d72.01( 47.18%) 146. (0.00000) RY*(16) C 5 s( 0.60%)p37.60( 22.53%)d99.99( 76.87%) 147. (0.00001) RY*(17) C 5 s( 6.88%)p 4.01( 27.61%)d 9.52( 65.51%) 148. (0.00001) RY*(18) C 5 s( 13.57%)p 0.49( 6.58%)d 5.89( 79.85%) 149. (0.00001) RY*(19) C 5 s( 7.76%)p 1.38( 10.72%)d10.51( 81.52%) 150. (0.00000) RY*(20) C 5 s( 6.78%)p 0.71( 4.85%)d13.03( 88.37%) 151. (0.00000) RY*(21) C 5 s( 7.54%)p 2.71( 20.42%)d 9.55( 72.04%) 152. (0.00001) RY*(22) C 5 s( 4.27%)p 0.31( 1.34%)d22.11( 94.39%) 153. (0.00069) RY*( 1) H 6 s( 93.60%)p 0.07( 6.40%) -0.0029 0.9674 0.0083 -0.0062 0.0330 0.2508 154. (0.00012) RY*( 2) H 6 s( 53.47%)p 0.87( 46.53%) 0.0014 -0.1164 0.7219 -0.0177 0.5868 0.3473 155. (0.00009) RY*( 3) H 6 s( 0.26%)p99.99( 99.74%) 156. (0.00006) RY*( 4) H 6 s( 48.67%)p 1.05( 51.33%) 157. (0.00002) RY*( 5) H 6 s( 4.02%)p23.86( 95.98%) 158. (0.00081) RY*( 1) H 7 s( 96.45%)p 0.04( 3.55%) -0.0037 0.9821 -0.0003 -0.0662 0.1043 0.1422 159. (0.00014) RY*( 2) H 7 s( 64.16%)p 0.56( 35.84%) 0.0011 0.0047 0.8010 0.3929 0.4231 -0.1582 160. (0.00012) RY*( 3) H 7 s( 1.92%)p50.96( 98.08%) -0.0029 0.1040 -0.0918 -0.3039 0.1045 -0.9367 161. (0.00008) RY*( 4) H 7 s( 34.42%)p 1.91( 65.58%) 162. (0.00003) RY*( 5) H 7 s( 3.07%)p31.60( 96.93%) 163. (0.00077) RY*( 1) H 8 s( 95.97%)p 0.04( 4.03%) -0.0035 0.9796 0.0064 0.0630 0.1162 0.1512 164. (0.00013) RY*( 2) H 8 s( 38.88%)p 1.57( 61.12%) 0.0012 -0.0961 0.6161 -0.4626 0.3205 0.5427 165. (0.00011) RY*( 3) H 8 s( 1.31%)p75.62( 98.69%) 0.0003 0.0497 0.1028 -0.2625 0.6423 -0.7110 166. (0.00007) RY*( 4) H 8 s( 59.98%)p 0.67( 40.02%) 167. (0.00003) RY*( 5) H 8 s( 3.89%)p24.70( 96.11%) 168. (0.00156) RY*( 1) H 9 s( 97.54%)p 0.03( 2.46%) -0.0044 0.9876 0.0007 0.0353 -0.0972 -0.1178 169. (0.00017) RY*( 2) H 9 s( 53.97%)p 0.85( 46.03%) -0.0024 -0.0023 0.7346 -0.2795 -0.5217 0.3317 170. (0.00013) RY*( 3) H 9 s( 3.44%)p28.10( 96.56%) 0.0058 -0.0860 0.1641 -0.5040 -0.0345 -0.8429 171. (0.00006) RY*( 4) H 9 s( 38.52%)p 1.60( 61.48%) 172. (0.00004) RY*( 5) H 9 s( 6.56%)p14.24( 93.44%) 173. (0.00115) RY*( 1) H 10 s( 96.58%)p 0.04( 3.42%) -0.0036 0.9827 0.0025 -0.0188 -0.1262 -0.1340 174. (0.00017) RY*( 2) H 10 s( 61.73%)p 0.62( 38.27%) 0.0012 -0.0382 0.7848 0.4432 -0.4254 0.0727 175. (0.00013) RY*( 3) H 10 s( 2.40%)p40.70( 97.60%) -0.0055 0.0955 0.1218 -0.4554 -0.1098 0.8698 176. (0.00004) RY*( 4) H 10 s( 17.27%)p 4.79( 82.73%) 177. (0.00005) RY*( 5) H 10 s( 22.04%)p 3.54( 77.96%) 178. (0.00360) RY*( 1) C 11 s( 0.34%)p99.99( 96.35%)d 9.85( 3.32%) -0.0000 0.0069 -0.0021 0.0575 0.0025 -0.0095 0.5626 0.0091 0.0031 0.0110 -0.8038 -0.0218 0.0017 -0.0000 -0.0000 -0.0000 0.0000 0.1012 -0.0226 -0.0000 0.0000 0.0000 0.0000 -0.0458 -0.1377 0.0050 0.0366 179. (0.00349) RY*( 2) C 11 s( 0.00%)p 1.00( 96.38%)d 0.04( 3.62%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0220 0.9812 -0.0251 0.0019 0.0000 0.0000 -0.0297 -0.1124 -0.0811 -0.1270 0.0000 0.0000 -0.0000 -0.0000 180. (0.00127) RY*( 3) C 11 s( 55.74%)p 0.73( 40.65%)d 0.06( 3.61%) 0.0000 0.0100 0.7463 0.0182 -0.0063 -0.0177 -0.4832 -0.1012 -0.0853 -0.0133 -0.3799 0.0970 -0.0359 0.0000 0.0000 0.0000 -0.0000 -0.1051 0.0693 0.0000 -0.0000 -0.0000 -0.0000 0.0312 0.0920 0.0338 -0.0984 181. (0.00039) RY*( 4) C 11 s( 14.53%)p 2.35( 34.17%)d 3.53( 51.31%) -0.0000 0.0002 0.2185 0.3122 0.0073 0.0151 0.2508 0.1437 0.0434 -0.0041 0.1606 0.4730 -0.0800 0.0000 0.0000 0.0000 -0.0000 -0.1384 -0.0009 -0.0000 0.0000 0.0000 -0.0000 -0.4548 0.2623 -0.3635 0.2936 182. (0.00035) RY*( 5) C 11 s( 0.00%)p 1.00( 64.14%)d 0.56( 35.86%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0167 0.0434 0.7853 -0.1503 0.0000 -0.0000 -0.1043 0.0952 0.5358 -0.2271 0.0000 -0.0000 0.0000 -0.0000 183. (0.00032) RY*( 6) C 11 s( 6.31%)p 6.32( 39.87%)d 8.52( 53.81%) -0.0000 -0.0055 0.1525 0.1968 -0.0336 0.0289 0.3459 -0.2690 -0.4041 -0.0039 0.1829 0.0954 0.0051 0.0000 0.0000 0.0000 -0.0000 -0.3820 0.0341 0.0000 -0.0000 -0.0000 -0.0000 0.5884 -0.1207 -0.1672 -0.0478 184. (0.00013) RY*( 7) C 11 s( 30.89%)p 0.46( 14.31%)d 1.77( 54.80%) 0.0000 0.0042 -0.1321 0.5391 0.0279 -0.0259 -0.2957 -0.0054 -0.0658 -0.0195 -0.0700 0.2126 0.0097 -0.0000 -0.0000 0.0000 -0.0000 0.5651 -0.2421 0.0000 -0.0000 -0.0000 0.0000 0.2734 -0.2073 -0.1679 0.1553 185. (0.00012) RY*( 8) C 11 s( 0.00%)p 1.00( 1.19%)d82.88( 98.81%) 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 -0.0015 0.0743 0.0728 -0.0332 0.0000 0.0000 -0.6282 0.6775 -0.2516 0.2668 0.0000 0.0000 -0.0000 -0.0000 186. (0.00012) RY*( 9) C 11 s( 5.67%)p 9.22( 52.29%)d 7.41( 42.03%) 0.0000 -0.0127 0.2264 0.0725 -0.0068 -0.0162 0.2385 -0.3184 -0.3041 0.0165 0.2392 -0.0631 -0.4588 -0.0000 -0.0000 -0.0000 0.0000 0.3749 -0.0864 -0.0000 0.0000 0.0000 0.0000 -0.2925 -0.0487 0.4103 -0.1266 187. (0.00006) RY*(10) C 11 s( 15.58%)p 3.93( 61.28%)d 1.48( 23.13%) 188. (0.00004) RY*(11) C 11 s( 0.00%)p 1.00( 35.38%)d 1.83( 64.62%) 189. (0.00001) RY*(12) C 11 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 190. (0.00001) RY*(13) C 11 s( 17.20%)p 3.52( 60.60%)d 1.29( 22.20%) 191. (0.00001) RY*(14) C 11 s( 4.73%)p 8.19( 38.68%)d11.98( 56.59%) 192. (0.00000) RY*(15) C 11 s( 0.00%)p 1.00( 0.99%)d99.53( 99.01%) 193. (0.00001) RY*(16) C 11 s( 0.63%)p99.99( 84.69%)d23.18( 14.68%) 194. (0.00000) RY*(17) C 11 s( 99.53%)p 0.00( 0.27%)d 0.00( 0.20%) 195. (0.00000) RY*(18) C 11 s( 0.00%)p 1.00( 2.14%)d45.74( 97.86%) 196. (0.00001) RY*(19) C 11 s( 26.65%)p 2.40( 63.99%)d 0.35( 9.36%) 197. (0.00000) RY*(20) C 11 s( 3.94%)p 1.64( 6.45%)d22.75( 89.61%) 198. (0.00000) RY*(21) C 11 s( 1.68%)p 0.62( 1.05%)d57.82( 97.27%) 199. (0.00000) RY*(22) C 11 s( 16.63%)p 0.34( 5.71%)d 4.67( 77.67%) 200. (0.00059) RY*( 1) H 12 s( 96.78%)p 0.03( 3.22%) -0.0031 0.9838 -0.0037 0.0190 0.0318 0.1755 201. (0.00013) RY*( 2) H 12 s( 39.13%)p 1.56( 60.87%) -0.0024 0.0170 0.6253 0.4565 0.5863 -0.2378 202. (0.00011) RY*( 3) H 12 s( 9.70%)p 9.30( 90.30%) 0.0051 -0.0182 0.3110 0.5928 -0.7217 0.1751 203. (0.00005) RY*( 4) H 12 s( 29.64%)p 2.37( 70.36%) 204. (0.00003) RY*( 5) H 12 s( 24.76%)p 3.04( 75.24%) 205. (0.00059) RY*( 1) H 13 s( 96.78%)p 0.03( 3.22%) -0.0031 0.9838 -0.0037 0.0190 0.0318 -0.1755 206. (0.00013) RY*( 2) H 13 s( 39.13%)p 1.56( 60.87%) -0.0024 0.0170 0.6253 0.4565 0.5863 0.2378 207. (0.00011) RY*( 3) H 13 s( 9.70%)p 9.30( 90.30%) 0.0051 -0.0182 0.3110 0.5928 -0.7217 -0.1751 208. (0.00005) RY*( 4) H 13 s( 29.64%)p 2.37( 70.36%) 209. (0.00003) RY*( 5) H 13 s( 24.76%)p 3.04( 75.24%) 210. (0.00101) RY*( 1) H 14 s( 98.21%)p 0.02( 1.79%) -0.0039 0.9910 -0.0015 0.1282 -0.0376 0.0000 211. (0.00013) RY*( 2) H 14 s( 28.79%)p 2.47( 71.21%) -0.0019 -0.0231 0.5361 0.4019 0.7420 0.0000 212. (0.00011) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 213. (0.00008) RY*( 4) H 14 s( 41.15%)p 1.43( 58.85%) 214. (0.00003) RY*( 5) H 14 s( 31.86%)p 2.14( 68.14%) 215. (0.00124) RY*( 1)Br 15 s( 13.97%)p 2.99( 41.80%)d 3.17( 44.23%) -0.0000 -0.0000 0.0000 0.0098 0.3732 0.0184 -0.0024 -0.0001 -0.0002 0.0000 -0.0000 -0.0477 -0.6356 -0.0657 0.0323 0.0043 0.0003 -0.0000 -0.0000 0.0312 0.0062 0.0542 -0.0479 -0.0077 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.1427 -0.0577 0.0124 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.2833 0.0774 0.0023 0.0000 0.5460 0.1846 0.0022 216. (0.00120) RY*( 2)Br 15 s( 0.00%)p 1.00( 61.29%)d 0.63( 38.71%) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0057 0.7796 0.0658 0.0248 0.0130 -0.0006 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.4014 -0.1202 -0.0142 -0.0000 -0.4577 -0.0419 0.0100 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 217. (0.00110) RY*( 3)Br 15 s( 1.47%)p40.66( 59.74%)d26.41( 38.79%) -0.0000 -0.0000 0.0000 0.0048 0.1064 0.0577 0.0034 -0.0005 -0.0001 0.0000 -0.0000 -0.0264 0.0941 0.1241 0.0056 0.0092 -0.0001 -0.0000 -0.0000 0.0105 0.7479 0.1037 -0.0431 0.0133 -0.0007 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.4735 -0.0501 -0.0045 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.3825 -0.0609 -0.0122 -0.0000 0.1046 -0.0070 0.0030 218. (0.00036) RY*( 4)Br 15 s( 28.09%)p 0.79( 22.13%)d 1.77( 49.78%) 0.0000 0.0000 -0.0000 -0.0016 -0.0847 0.5228 -0.0204 0.0028 0.0003 -0.0000 0.0000 0.0187 0.4138 0.0884 0.0319 -0.0129 -0.0005 0.0000 0.0000 -0.0100 -0.1742 0.0871 -0.0508 0.0122 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.1746 -0.0285 -0.0036 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1979 0.0061 0.0019 -0.0000 0.5443 0.3618 -0.0097 219. (0.00026) RY*( 5)Br 15 s( 31.48%)p 1.30( 41.01%)d 0.87( 27.51%) -0.0000 -0.0000 0.0000 0.0032 -0.1742 0.5328 0.0243 -0.0029 -0.0002 0.0000 -0.0000 -0.0133 -0.0644 0.2752 0.0888 -0.0072 0.0002 -0.0000 -0.0000 0.0035 0.0934 -0.5596 -0.0072 0.0117 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.2410 0.0857 -0.0054 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.4164 -0.1046 -0.0176 -0.0000 -0.1096 -0.1142 0.0039 220. (0.00024) RY*( 6)Br 15 s( 0.00%)p 1.00( 83.43%)d 0.20( 16.57%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0063 -0.3487 0.8440 -0.0157 -0.0068 0.0004 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.3512 0.0775 -0.0091 0.0000 -0.1801 -0.0618 0.0045 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 221. (0.00013) RY*( 7)Br 15 s( 0.00%)p 1.00( 2.15%)d45.42( 97.85%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0019 0.0840 -0.1073 -0.0539 0.0076 -0.0005 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6564 0.2449 0.0067 0.0000 0.6036 0.3503 -0.0215 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 222. (0.00011) RY*( 8)Br 15 s( 8.65%)p 7.38( 63.84%)d 3.18( 27.51%) -0.0000 -0.0000 0.0000 0.0015 0.1256 0.2641 0.0322 0.0008 -0.0003 -0.0000 -0.0000 -0.0004 -0.1729 0.4346 0.0674 0.0009 0.0001 -0.0000 -0.0000 0.0093 -0.3885 0.5124 -0.0143 -0.0361 0.0006 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.3275 0.2494 0.0182 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.1537 0.0832 -0.0054 0.0000 -0.2539 -0.1011 0.0046 223. (0.00004) RY*( 9)Br 15 s( 0.00%)p 1.00( 48.86%)d 1.05( 51.14%) 224. (0.00001) RY*(10)Br 15 s( 11.99%)p 2.38( 28.53%)d 4.96( 59.47%) 225. (0.00000) RY*(11)Br 15 s( 99.72%)p 0.00( 0.03%)d 0.00( 0.26%) 226. (0.00000) RY*(12)Br 15 s( 99.96%)p 0.00( 0.02%)d 0.00( 0.03%) 227. (0.00001) RY*(13)Br 15 s( 0.15%)p99.99( 99.28%)d 3.88( 0.57%) 228. (0.00000) RY*(14)Br 15 s( 0.03%)p99.99( 99.78%)d 6.49( 0.19%) 229. (0.00000) RY*(15)Br 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 230. (0.00000) RY*(16)Br 15 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 231. (0.00001) RY*(17)Br 15 s( 71.12%)p 0.33( 23.62%)d 0.07( 5.26%) 232. (0.00000) RY*(18)Br 15 s( 0.00%)p 1.00( 94.89%)d 0.05( 5.11%) 233. (0.00000) RY*(19)Br 15 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 234. (0.00000) RY*(20)Br 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 235. (0.00000) RY*(21)Br 15 s( 0.02%)p99.99( 99.97%)d 1.05( 0.02%) 236. (0.00000) RY*(22)Br 15 s( 0.45%)p11.37( 5.09%)d99.99( 94.46%) 237. (0.00000) RY*(23)Br 15 s( 0.01%)p 1.00( 0.05%)d99.99( 99.94%) 238. (0.00001) RY*(24)Br 15 s( 25.81%)p 2.55( 65.71%)d 0.33( 8.48%) 239. (0.00000) RY*(25)Br 15 s( 0.00%)p 1.00( 6.16%)d15.23( 93.84%) 240. (0.00000) RY*(26)Br 15 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 241. (0.00001) RY*(27)Br 15 s( 1.09%)p90.78( 98.88%)d 0.03( 0.03%) 242. (0.00000) RY*(28)Br 15 s( 0.00%)p 1.00( 3.20%)d30.28( 96.80%) 243. (0.00000) RY*(29)Br 15 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 244. (0.00001) RY*(30)Br 15 s( 3.54%)p13.34( 47.18%)d13.93( 49.28%) 245. (0.00001) RY*(31)Br 15 s( 0.14%)p19.70( 2.71%)d99.99( 97.16%) 246. (0.00000) RY*(32)Br 15 s( 0.05%)p 2.07( 0.10%)d99.99( 99.86%) 247. (0.00000) RY*(33)Br 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 248. (0.00000) RY*(34)Br 15 s( 2.18%)p 0.37( 0.81%)d44.50( 97.01%) 249. (0.00000) RY*(35)Br 15 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 250. (0.00156) RY*( 1) H 16 s( 97.54%)p 0.03( 2.46%) -0.0044 0.9876 0.0007 0.0353 -0.0972 0.1178 251. (0.00017) RY*( 2) H 16 s( 53.97%)p 0.85( 46.03%) -0.0024 -0.0023 0.7346 -0.2795 -0.5217 -0.3317 252. (0.00013) RY*( 3) H 16 s( 3.44%)p28.10( 96.56%) 0.0058 -0.0860 0.1641 -0.5040 -0.0345 0.8429 253. (0.00006) RY*( 4) H 16 s( 38.52%)p 1.60( 61.48%) 254. (0.00004) RY*( 5) H 16 s( 6.56%)p14.24( 93.44%) 255. (0.00115) RY*( 1) H 17 s( 96.58%)p 0.04( 3.42%) -0.0036 0.9827 0.0025 -0.0188 -0.1262 0.1340 256. (0.00017) RY*( 2) H 17 s( 61.73%)p 0.62( 38.27%) 0.0012 -0.0382 0.7848 0.4432 -0.4254 -0.0727 257. (0.00013) RY*( 3) H 17 s( 2.40%)p40.70( 97.60%) -0.0055 0.0955 0.1218 -0.4554 -0.1098 -0.8698 258. (0.00004) RY*( 4) H 17 s( 17.27%)p 4.79( 82.73%) 259. (0.00005) RY*( 5) H 17 s( 22.04%)p 3.54( 77.96%) 260. (0.00069) RY*( 1) H 18 s( 93.60%)p 0.07( 6.40%) -0.0029 0.9674 0.0083 -0.0062 0.0330 -0.2508 261. (0.00012) RY*( 2) H 18 s( 53.47%)p 0.87( 46.53%) 0.0014 -0.1164 0.7219 -0.0177 0.5868 -0.3473 262. (0.00009) RY*( 3) H 18 s( 0.26%)p99.99( 99.74%) 263. (0.00006) RY*( 4) H 18 s( 48.67%)p 1.05( 51.33%) 264. (0.00002) RY*( 5) H 18 s( 4.02%)p23.86( 95.98%) 265. (0.00077) RY*( 1) H 19 s( 95.97%)p 0.04( 4.03%) -0.0035 0.9796 0.0064 0.0630 0.1162 -0.1512 266. (0.00013) RY*( 2) H 19 s( 38.88%)p 1.57( 61.12%) 0.0012 -0.0961 0.6161 -0.4626 0.3205 -0.5427 267. (0.00011) RY*( 3) H 19 s( 1.31%)p75.62( 98.69%) 0.0003 0.0497 0.1028 -0.2625 0.6423 0.7110 268. (0.00007) RY*( 4) H 19 s( 59.98%)p 0.67( 40.02%) 269. (0.00003) RY*( 5) H 19 s( 3.89%)p24.70( 96.11%) 270. (0.00081) RY*( 1) H 20 s( 96.45%)p 0.04( 3.55%) -0.0037 0.9821 -0.0003 -0.0662 0.1043 -0.1422 271. (0.00014) RY*( 2) H 20 s( 64.16%)p 0.56( 35.84%) 0.0011 0.0047 0.8010 0.3929 0.4231 0.1582 272. (0.00012) RY*( 3) H 20 s( 1.92%)p50.96( 98.08%) -0.0029 0.1040 -0.0918 -0.3039 0.1045 0.9367 273. (0.00008) RY*( 4) H 20 s( 34.42%)p 1.91( 65.58%) 274. (0.00003) RY*( 5) H 20 s( 3.07%)p31.60( 96.93%) 275. (0.00772) BD*( 1) C 1 - C 2 ( 51.25%) 0.7159* C 1 s( 29.65%)p 2.37( 70.28%)d 0.00( 0.08%) 0.0002 0.5441 0.0214 0.0001 -0.0001 -0.0050 -0.0003 0.0003 0.0001 0.3689 -0.0188 -0.0055 0.0016 -0.7524 0.0029 0.0141 0.0025 -0.0001 0.0000 0.0005 -0.0002 -0.0182 0.0006 -0.0066 0.0019 0.0204 -0.0013 ( 48.75%) -0.6982* C 2 s( 28.42%)p 2.52( 71.50%)d 0.00( 0.08%) 0.0000 0.5325 0.0247 -0.0034 0.0002 -0.0001 -0.0032 0.0004 0.0006 -0.3968 -0.0203 0.0055 -0.0002 0.7460 -0.0215 -0.0094 -0.0011 0.0002 -0.0000 -0.0009 0.0002 -0.0210 -0.0018 -0.0096 0.0033 0.0148 0.0021 276. (0.00500) BD*( 1) C 1 - H 18 ( 39.86%) 0.6313* C 1 s( 23.00%)p 3.34( 76.90%)d 0.00( 0.09%) 0.0001 -0.4796 0.0051 -0.0020 -0.0002 -0.0287 0.0003 0.0001 -0.0001 -0.5990 -0.0151 -0.0032 -0.0004 -0.6396 0.0031 -0.0073 -0.0001 -0.0015 0.0002 -0.0004 -0.0007 -0.0251 -0.0022 0.0158 -0.0024 -0.0070 0.0000 ( 60.14%) -0.7755* H 18 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0002 -0.0002 0.0005 0.0098 0.0122 277. (0.00810) BD*( 1) C 1 - H 19 ( 40.25%) 0.6345* C 1 s( 23.45%)p 3.26( 76.45%)d 0.00( 0.10%) -0.0000 0.4842 -0.0069 -0.0012 -0.0001 -0.7209 -0.0056 -0.0015 -0.0011 -0.4800 0.0033 0.0003 0.0003 0.1189 -0.0153 0.0031 0.0007 0.0246 0.0002 -0.0032 -0.0022 -0.0015 -0.0010 0.0119 -0.0006 -0.0136 -0.0017 ( 59.75%) -0.7730* H 19 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0011 0.0001 0.0130 0.0089 -0.0037 278. (0.00951) BD*( 1) C 1 - H 20 ( 39.24%) 0.6265* C 1 s( 23.92%)p 3.18( 75.99%)d 0.00( 0.10%) -0.0000 -0.4890 0.0068 0.0006 0.0000 -0.6914 -0.0059 -0.0016 -0.0011 0.5226 -0.0011 0.0010 -0.0002 -0.0921 0.0148 -0.0021 -0.0007 0.0260 -0.0001 -0.0019 -0.0017 0.0018 -0.0001 -0.0087 0.0006 0.0143 0.0011 ( 60.76%) -0.7795* H 20 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0015 -0.0002 0.0129 -0.0098 0.0023 279. (0.03191) BD*( 1) C 2 - C 3 ( 50.90%) 0.7134* C 2 s( 29.43%)p 2.39( 70.43%)d 0.00( 0.15%) 0.0003 0.5424 0.0087 -0.0015 -0.0002 0.0176 -0.0075 0.0012 0.0013 -0.5160 0.0043 0.0063 -0.0016 -0.6613 0.0040 0.0127 0.0039 0.0012 -0.0010 0.0017 -0.0015 0.0306 -0.0011 -0.0136 0.0031 0.0178 -0.0027 ( 49.10%) -0.7007* C 3 s( 29.40%)p 2.40( 70.52%)d 0.00( 0.07%) 0.0001 0.5422 0.0088 -0.0004 0.0001 0.0337 -0.0025 0.0013 -0.0020 0.4522 -0.0094 0.0004 0.0019 0.7068 -0.0041 0.0012 0.0028 -0.0013 0.0004 -0.0007 0.0013 0.0212 0.0043 -0.0082 0.0001 0.0137 0.0031 280. (0.02056) BD*( 1) C 2 - H 16 ( 39.96%) 0.6322* C 2 s( 20.64%)p 3.84( 79.23%)d 0.01( 0.13%) -0.0003 0.4540 -0.0163 0.0030 -0.0000 -0.7239 -0.0143 -0.0072 -0.0021 0.5151 -0.0064 0.0049 0.0008 -0.0497 -0.0114 0.0019 0.0017 -0.0261 -0.0026 0.0082 -0.0018 -0.0032 -0.0004 0.0158 -0.0024 -0.0153 -0.0038 ( 60.04%) -0.7748* H 16 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0030 0.0002 0.0120 -0.0108 0.0001 281. (0.01564) BD*( 1) C 2 - H 17 ( 39.44%) 0.6280* C 2 s( 21.55%)p 3.64( 78.34%)d 0.00( 0.11%) 0.0002 -0.4640 0.0144 -0.0029 0.0000 -0.6881 -0.0153 -0.0073 -0.0019 -0.5552 -0.0002 -0.0069 -0.0004 0.0353 0.0113 -0.0020 -0.0016 -0.0266 -0.0027 0.0062 -0.0013 0.0029 0.0009 -0.0094 0.0010 0.0138 0.0047 ( 60.56%) -0.7782* H 17 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0019 -0.0001 0.0120 0.0099 -0.0015 282. (0.03191) BD*( 1) C 3 - C 4 ( 49.10%) 0.7007* C 3 s( 29.40%)p 2.40( 70.52%)d 0.00( 0.07%) -0.0001 -0.5422 -0.0088 0.0004 -0.0001 -0.0337 0.0025 -0.0013 0.0020 -0.4522 0.0094 -0.0004 -0.0019 0.7068 -0.0041 0.0012 0.0028 0.0013 -0.0004 -0.0007 0.0013 0.0212 0.0043 0.0082 -0.0001 -0.0137 -0.0031 ( 50.90%) -0.7134* C 4 s( 29.43%)p 2.39( 70.43%)d 0.00( 0.15%) -0.0003 -0.5424 -0.0087 0.0015 0.0002 -0.0176 0.0075 -0.0012 -0.0013 0.5160 -0.0043 -0.0063 0.0016 -0.6613 0.0040 0.0127 0.0039 -0.0012 0.0010 0.0017 -0.0015 0.0306 -0.0011 0.0136 -0.0031 -0.0178 0.0027 283. (0.02747) BD*( 1) C 3 - C 11 ( 48.98%) 0.6999* C 3 s( 29.00%)p 2.45( 70.94%)d 0.00( 0.06%) -0.0001 -0.5383 -0.0157 -0.0012 -0.0001 0.5899 -0.0122 0.0008 0.0033 0.6007 -0.0180 0.0027 -0.0005 -0.0000 0.0000 -0.0000 -0.0000 -0.0204 -0.0060 0.0000 -0.0000 -0.0000 -0.0000 -0.0035 0.0015 0.0126 0.0047 ( 51.02%) -0.7143* C 11 s( 30.76%)p 2.24( 69.06%)d 0.01( 0.18%) -0.0003 -0.5545 -0.0128 0.0024 -0.0004 -0.6224 0.0157 0.0110 -0.0006 -0.5502 0.0016 0.0130 0.0011 -0.0000 -0.0000 -0.0000 0.0000 -0.0368 0.0032 -0.0000 0.0000 0.0000 0.0000 -0.0015 -0.0011 0.0208 -0.0016 284. (0.08993) BD*( 1) C 3 -Br 15 ( 54.94%) 0.7412* C 3 s( 12.42%)p 7.04( 87.35%)d 0.02( 0.23%) 0.0000 0.3492 -0.0468 0.0014 -0.0003 0.8027 0.0305 -0.0150 -0.0057 -0.4770 -0.0184 0.0074 0.0041 -0.0000 0.0000 -0.0000 -0.0000 -0.0357 0.0065 0.0000 -0.0000 -0.0000 -0.0000 0.0193 -0.0038 -0.0245 0.0051 ( 45.06%) -0.6713*Br 15 s( 11.64%)p 7.58( 88.17%)d 0.02( 0.20%) 0.0000 0.0000 0.0004 0.3396 -0.0324 -0.0006 -0.0001 0.0000 -0.0000 0.0000 -0.0003 -0.8099 0.0365 -0.0011 -0.0007 -0.0003 0.0000 -0.0000 0.0001 0.4731 -0.0219 0.0006 0.0001 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0344 0.0020 -0.0005 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0185 -0.0014 0.0004 -0.0000 -0.0210 0.0026 -0.0004 285. (0.00772) BD*( 1) C 4 - C 5 ( 48.75%) 0.6982* C 4 s( 28.42%)p 2.52( 71.50%)d 0.00( 0.08%) -0.0000 -0.5325 -0.0247 0.0034 -0.0002 0.0001 0.0032 -0.0004 -0.0006 0.3968 0.0203 -0.0055 0.0002 0.7460 -0.0215 -0.0094 -0.0011 -0.0002 0.0000 -0.0009 0.0002 -0.0210 -0.0018 0.0096 -0.0033 -0.0148 -0.0021 ( 51.25%) -0.7159* C 5 s( 29.65%)p 2.37( 70.28%)d 0.00( 0.08%) -0.0002 -0.5441 -0.0214 -0.0001 0.0001 0.0050 0.0003 -0.0003 -0.0001 -0.3689 0.0188 0.0055 -0.0016 -0.7524 0.0029 0.0141 0.0025 0.0001 -0.0000 0.0005 -0.0002 -0.0182 0.0006 0.0066 -0.0019 -0.0204 0.0013 286. (0.02056) BD*( 1) C 4 - H 9 ( 39.96%) 0.6322* C 4 s( 20.64%)p 3.84( 79.23%)d 0.01( 0.13%) -0.0003 0.4540 -0.0163 0.0030 -0.0000 -0.7239 -0.0143 -0.0072 -0.0021 0.5151 -0.0064 0.0049 0.0008 0.0497 0.0114 -0.0019 -0.0017 -0.0261 -0.0026 -0.0082 0.0018 0.0032 0.0004 0.0158 -0.0024 -0.0153 -0.0038 ( 60.04%) -0.7748* H 9 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0030 0.0002 0.0120 -0.0108 -0.0001 287. (0.01564) BD*( 1) C 4 - H 10 ( 39.44%) 0.6280* C 4 s( 21.55%)p 3.64( 78.34%)d 0.00( 0.11%) 0.0002 -0.4640 0.0144 -0.0029 0.0000 -0.6881 -0.0153 -0.0073 -0.0019 -0.5552 -0.0002 -0.0069 -0.0004 -0.0353 -0.0113 0.0020 0.0016 -0.0266 -0.0027 -0.0062 0.0013 -0.0029 -0.0009 -0.0094 0.0010 0.0138 0.0047 ( 60.56%) -0.7782* H 10 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0019 -0.0001 0.0120 0.0099 0.0015 288. (0.00500) BD*( 1) C 5 - H 6 ( 39.86%) 0.6313* C 5 s( 23.00%)p 3.34( 76.90%)d 0.00( 0.09%) -0.0001 0.4796 -0.0051 0.0020 0.0002 0.0287 -0.0003 -0.0001 0.0001 0.5990 0.0151 0.0032 0.0004 -0.6396 0.0031 -0.0073 -0.0001 0.0015 -0.0002 -0.0004 -0.0007 -0.0251 -0.0022 -0.0158 0.0024 0.0070 -0.0000 ( 60.14%) -0.7755* H 6 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0002 0.0002 -0.0005 -0.0098 0.0122 289. (0.00951) BD*( 1) C 5 - H 7 ( 39.24%) 0.6265* C 5 s( 23.92%)p 3.18( 75.99%)d 0.00( 0.10%) -0.0000 -0.4890 0.0068 0.0006 0.0000 -0.6914 -0.0059 -0.0016 -0.0011 0.5226 -0.0011 0.0010 -0.0002 0.0921 -0.0148 0.0021 0.0007 0.0260 -0.0001 0.0019 0.0017 -0.0018 0.0001 -0.0087 0.0006 0.0143 0.0011 ( 60.76%) -0.7795* H 7 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0015 -0.0002 0.0129 -0.0098 -0.0023 290. (0.00810) BD*( 1) C 5 - H 8 ( 40.25%) 0.6345* C 5 s( 23.45%)p 3.26( 76.45%)d 0.00( 0.10%) -0.0000 0.4842 -0.0069 -0.0012 -0.0001 -0.7209 -0.0056 -0.0015 -0.0011 -0.4800 0.0033 0.0003 0.0003 -0.1189 0.0153 -0.0031 -0.0007 0.0246 0.0002 0.0032 0.0022 0.0015 0.0010 0.0119 -0.0006 -0.0136 -0.0017 ( 59.75%) -0.7730* H 8 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0011 0.0001 0.0130 0.0089 0.0037 291. (0.00681) BD*( 1) C 11 - H 12 ( 39.16%) 0.6258* C 11 s( 23.42%)p 3.27( 76.47%)d 0.00( 0.11%) -0.0002 0.4839 -0.0017 0.0003 -0.0002 0.0246 0.0144 -0.0018 0.0005 -0.5143 0.0077 -0.0059 -0.0005 -0.7065 -0.0133 -0.0008 0.0002 -0.0025 -0.0009 -0.0064 0.0016 0.0245 0.0040 -0.0066 -0.0025 0.0196 0.0009 ( 60.84%) -0.7800* H 12 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0001 -0.0008 0.0090 0.0110 292. (0.00681) BD*( 1) C 11 - H 13 ( 39.16%) 0.6258* C 11 s( 23.42%)p 3.27( 76.47%)d 0.00( 0.11%) -0.0002 0.4839 -0.0017 0.0003 -0.0002 0.0246 0.0144 -0.0018 0.0005 -0.5143 0.0077 -0.0059 -0.0005 0.7065 0.0133 0.0008 -0.0002 -0.0025 -0.0009 0.0064 -0.0016 -0.0245 -0.0040 -0.0066 -0.0025 0.0196 0.0009 ( 60.84%) -0.7800* H 13 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0001 -0.0008 0.0090 -0.0110 293. (0.01257) BD*( 1) C 11 - H 14 ( 39.82%) 0.6310* C 11 s( 22.36%)p 3.47( 77.51%)d 0.01( 0.13%) -0.0003 0.4728 -0.0058 0.0020 -0.0001 -0.7800 0.0096 -0.0055 -0.0004 0.4075 0.0206 0.0006 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0295 -0.0015 0.0000 -0.0000 -0.0000 -0.0000 0.0077 0.0049 -0.0191 0.0001 ( 60.18%) -0.7758* H 14 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0020 0.0002 0.0140 -0.0050 -0.0000 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 2 153.0 90.0 154.7 90.8 1.8 30.0 269.7 3.0 3. BD ( 1) C 1 - H 19 81.7 213.6 83.0 213.1 1.4 -- -- -- 5. BD ( 1) C 2 - C 3 144.7 269.9 141.6 271.4 3.2 32.3 86.1 3.7 8. BD ( 1) C 3 - C 4 144.7 89.9 147.7 86.1 3.7 38.4 271.4 3.2 9. BD ( 1) C 3 - C 11 90.0 222.9 90.0 225.2 2.3 -- -- -- 11. BD ( 1) C 4 - C 5 153.0 270.0 150.0 269.7 3.0 25.3 90.8 1.8 16. BD ( 1) C 5 - H 8 98.3 213.6 97.0 213.1 1.4 -- -- -- 41. LP ( 2)Br 15 -- -- 90.0 58.9 -- -- -- -- 42. LP ( 3)Br 15 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 87. RY*( 1) C 3 1.27 1.25 0.036 1. BD ( 1) C 1 - C 2 /279. BD*( 1) C 2 - C 3 1.18 0.98 0.030 1. BD ( 1) C 1 - C 2 /282. BD*( 1) C 3 - C 4 2.17 0.98 0.041 2. BD ( 1) C 1 - H 18 /279. BD*( 1) C 2 - C 3 3.73 0.86 0.051 3. BD ( 1) C 1 - H 19 / 65. RY*( 1) C 2 0.50 1.25 0.022 3. BD ( 1) C 1 - H 19 /281. BD*( 1) C 2 - H 17 2.63 0.90 0.043 4. BD ( 1) C 1 - H 20 / 65. RY*( 1) C 2 0.52 1.25 0.023 4. BD ( 1) C 1 - H 20 /280. BD*( 1) C 2 - H 16 2.70 0.88 0.043 5. BD ( 1) C 2 - C 3 / 43. RY*( 1) C 1 0.89 1.37 0.031 5. BD ( 1) C 2 - C 3 /110. RY*( 2) C 4 1.71 1.47 0.045 5. BD ( 1) C 2 - C 3 /179. RY*( 2) C 11 0.92 1.36 0.032 5. BD ( 1) C 2 - C 3 /275. BD*( 1) C 1 - C 2 0.96 1.02 0.028 5. BD ( 1) C 2 - C 3 /276. BD*( 1) C 1 - H 18 0.82 1.03 0.026 5. BD ( 1) C 2 - C 3 /282. BD*( 1) C 3 - C 4 0.68 1.00 0.023 5. BD ( 1) C 2 - C 3 /283. BD*( 1) C 3 - C 11 0.69 1.00 0.023 5. BD ( 1) C 2 - C 3 /285. BD*( 1) C 4 - C 5 2.40 1.02 0.044 5. BD ( 1) C 2 - C 3 /291. BD*( 1) C 11 - H 12 1.70 1.04 0.038 6. BD ( 1) C 2 - H 16 / 88. RY*( 2) C 3 0.69 1.13 0.025 6. BD ( 1) C 2 - H 16 /278. BD*( 1) C 1 - H 20 2.84 0.90 0.045 6. BD ( 1) C 2 - H 16 /284. BD*( 1) C 3 -Br 15 8.06 0.52 0.058 7. BD ( 1) C 2 - H 17 / 88. RY*( 2) C 3 0.85 1.13 0.028 7. BD ( 1) C 2 - H 17 /277. BD*( 1) C 1 - H 19 2.85 0.89 0.045 7. BD ( 1) C 2 - H 17 /283. BD*( 1) C 3 - C 11 4.61 0.86 0.056 8. BD ( 1) C 3 - C 4 / 66. RY*( 2) C 2 1.71 1.47 0.045 8. BD ( 1) C 3 - C 4 /131. RY*( 1) C 5 0.89 1.37 0.031 8. BD ( 1) C 3 - C 4 /179. RY*( 2) C 11 0.92 1.36 0.032 8. BD ( 1) C 3 - C 4 /275. BD*( 1) C 1 - C 2 2.40 1.02 0.044 8. BD ( 1) C 3 - C 4 /279. BD*( 1) C 2 - C 3 0.68 1.00 0.023 8. BD ( 1) C 3 - C 4 /283. BD*( 1) C 3 - C 11 0.69 1.00 0.023 8. BD ( 1) C 3 - C 4 /285. BD*( 1) C 4 - C 5 0.96 1.02 0.028 8. BD ( 1) C 3 - C 4 /288. BD*( 1) C 5 - H 6 0.82 1.03 0.026 8. BD ( 1) C 3 - C 4 /292. BD*( 1) C 11 - H 13 1.70 1.04 0.038 9. BD ( 1) C 3 - C 11 / 65. RY*( 1) C 2 1.47 1.40 0.041 9. BD ( 1) C 3 - C 11 /109. RY*( 1) C 4 1.47 1.40 0.041 9. BD ( 1) C 3 - C 11 /279. BD*( 1) C 2 - C 3 0.68 1.01 0.024 9. BD ( 1) C 3 - C 11 /281. BD*( 1) C 2 - H 17 1.67 1.04 0.037 9. BD ( 1) C 3 - C 11 /282. BD*( 1) C 3 - C 4 0.68 1.01 0.024 9. BD ( 1) C 3 - C 11 /287. BD*( 1) C 4 - H 10 1.67 1.04 0.037 9. BD ( 1) C 3 - C 11 /291. BD*( 1) C 11 - H 12 0.63 1.05 0.023 9. BD ( 1) C 3 - C 11 /292. BD*( 1) C 11 - H 13 0.63 1.05 0.023 10. BD ( 1) C 3 -Br 15 / 65. RY*( 1) C 2 0.73 1.30 0.028 10. BD ( 1) C 3 -Br 15 /109. RY*( 1) C 4 0.73 1.30 0.028 10. BD ( 1) C 3 -Br 15 /178. RY*( 1) C 11 1.11 1.19 0.033 10. BD ( 1) C 3 -Br 15 /280. BD*( 1) C 2 - H 16 2.93 0.93 0.047 10. BD ( 1) C 3 -Br 15 /286. BD*( 1) C 4 - H 9 2.93 0.93 0.047 10. BD ( 1) C 3 -Br 15 /293. BD*( 1) C 11 - H 14 3.12 0.93 0.048 11. BD ( 1) C 4 - C 5 / 87. RY*( 1) C 3 1.27 1.25 0.036 11. BD ( 1) C 4 - C 5 /279. BD*( 1) C 2 - C 3 2.17 0.98 0.041 11. BD ( 1) C 4 - C 5 /282. BD*( 1) C 3 - C 4 1.18 0.98 0.030 12. BD ( 1) C 4 - H 9 / 88. RY*( 2) C 3 0.69 1.13 0.025 12. BD ( 1) C 4 - H 9 /284. BD*( 1) C 3 -Br 15 8.06 0.52 0.058 12. BD ( 1) C 4 - H 9 /289. BD*( 1) C 5 - H 7 2.84 0.90 0.045 13. BD ( 1) C 4 - H 10 / 88. RY*( 2) C 3 0.85 1.13 0.028 13. BD ( 1) C 4 - H 10 /283. BD*( 1) C 3 - C 11 4.61 0.86 0.056 13. BD ( 1) C 4 - H 10 /290. BD*( 1) C 5 - H 8 2.85 0.89 0.045 14. BD ( 1) C 5 - H 6 /282. BD*( 1) C 3 - C 4 3.73 0.86 0.051 15. BD ( 1) C 5 - H 7 /109. RY*( 1) C 4 0.52 1.25 0.023 15. BD ( 1) C 5 - H 7 /286. BD*( 1) C 4 - H 9 2.70 0.88 0.043 16. BD ( 1) C 5 - H 8 /109. RY*( 1) C 4 0.50 1.25 0.022 16. BD ( 1) C 5 - H 8 /287. BD*( 1) C 4 - H 10 2.63 0.90 0.043 17. BD ( 1) C 11 - H 12 / 87. RY*( 1) C 3 0.51 1.15 0.022 17. BD ( 1) C 11 - H 12 / 89. RY*( 3) C 3 0.50 1.38 0.024 17. BD ( 1) C 11 - H 12 /279. BD*( 1) C 2 - C 3 4.11 0.87 0.054 18. BD ( 1) C 11 - H 13 / 87. RY*( 1) C 3 0.51 1.15 0.022 18. BD ( 1) C 11 - H 13 / 89. RY*( 3) C 3 0.50 1.38 0.024 18. BD ( 1) C 11 - H 13 /282. BD*( 1) C 3 - C 4 4.11 0.87 0.054 19. BD ( 1) C 11 - H 14 / 87. RY*( 1) C 3 1.30 1.14 0.035 19. BD ( 1) C 11 - H 14 /284. BD*( 1) C 3 -Br 15 7.55 0.53 0.057 20. CR ( 1) C 1 / 66. RY*( 2) C 2 0.67 10.86 0.076 20. CR ( 1) C 1 / 67. RY*( 3) C 2 0.53 11.43 0.070 20. CR ( 1) C 1 /270. RY*( 1) H 20 0.52 10.96 0.067 21. CR ( 1) C 2 / 46. RY*( 4) C 1 0.55 10.96 0.069 21. CR ( 1) C 2 / 87. RY*( 1) C 3 0.70 10.67 0.077 21. CR ( 1) C 2 / 88. RY*( 2) C 3 1.71 10.67 0.121 22. CR ( 1) C 3 / 68. RY*( 4) C 2 0.77 11.17 0.083 22. CR ( 1) C 3 /112. RY*( 4) C 4 0.77 11.17 0.083 22. CR ( 1) C 3 /180. RY*( 3) C 11 0.63 11.20 0.075 22. CR ( 1) C 3 /284. BD*( 1) C 3 -Br 15 1.90 10.14 0.127 23. CR ( 1) C 4 / 87. RY*( 1) C 3 0.70 10.67 0.077 23. CR ( 1) C 4 / 88. RY*( 2) C 3 1.71 10.67 0.121 23. CR ( 1) C 4 /134. RY*( 4) C 5 0.55 10.96 0.069 24. CR ( 1) C 5 /110. RY*( 2) C 4 0.67 10.86 0.076 24. CR ( 1) C 5 /111. RY*( 3) C 4 0.53 11.43 0.070 24. CR ( 1) C 5 /158. RY*( 1) H 7 0.52 10.96 0.067 25. CR ( 1) C 11 / 87. RY*( 1) C 3 2.47 10.66 0.145 25. CR ( 1) C 11 /200. RY*( 1) H 12 0.53 11.01 0.068 25. CR ( 1) C 11 /205. RY*( 1) H 13 0.53 11.01 0.068 28. CR ( 3)Br 15 / 89. RY*( 3) C 3 1.14 12.43 0.106 28. CR ( 3)Br 15 / 90. RY*( 4) C 3 0.70 12.35 0.083 40. LP ( 1)Br 15 / 89. RY*( 3) C 3 2.06 1.87 0.055 41. LP ( 2)Br 15 / 87. RY*( 1) C 3 0.75 0.92 0.024 41. LP ( 2)Br 15 /283. BD*( 1) C 3 - C 11 2.44 0.65 0.036 41. LP ( 2)Br 15 /293. BD*( 1) C 11 - H 14 1.15 0.66 0.025 42. LP ( 3)Br 15 / 88. RY*( 2) C 3 0.68 0.92 0.022 42. LP ( 3)Br 15 /279. BD*( 1) C 2 - C 3 1.73 0.65 0.030 42. LP ( 3)Br 15 /280. BD*( 1) C 2 - H 16 0.70 0.66 0.019 42. LP ( 3)Br 15 /282. BD*( 1) C 3 - C 4 1.73 0.65 0.030 42. LP ( 3)Br 15 /286. BD*( 1) C 4 - H 9 0.70 0.66 0.019 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H13Br) 1. BD ( 1) C 1 - C 2 1.98907 -0.61279 282(v),87(v),279(g) 2. BD ( 1) C 1 - H 18 1.98699 -0.49559 279(v) 3. BD ( 1) C 1 - H 19 1.98873 -0.49943 281(v),65(v) 4. BD ( 1) C 1 - H 20 1.98817 -0.49579 280(v),65(v) 5. BD ( 1) C 2 - C 3 1.97768 -0.63464 285(v),110(v),291(v),275(g) 179(v),43(v),276(v),283(g) 282(g) 6. BD ( 1) C 2 - H 16 1.95942 -0.49152 284(v),278(v),88(v) 7. BD ( 1) C 2 - H 17 1.97601 -0.49200 283(v),277(v),88(v) 8. BD ( 1) C 3 - C 4 1.97768 -0.63464 275(v),66(v),292(v),285(g) 179(v),131(v),288(v),283(g) 279(g) 9. BD ( 1) C 3 - C 11 1.98277 -0.64694 281(v),287(v),65(v),109(v) 279(g),282(g),291(g),292(g) 10. BD ( 1) C 3 -Br 15 1.96640 -0.54972 293(v),280(v),286(v),178(v) 65(v),109(v) 11. BD ( 1) C 4 - C 5 1.98907 -0.61279 279(v),87(v),282(g) 12. BD ( 1) C 4 - H 9 1.95942 -0.49152 284(v),289(v),88(v) 13. BD ( 1) C 4 - H 10 1.97601 -0.49200 283(v),290(v),88(v) 14. BD ( 1) C 5 - H 6 1.98699 -0.49559 282(v) 15. BD ( 1) C 5 - H 7 1.98817 -0.49579 286(v),109(v) 16. BD ( 1) C 5 - H 8 1.98873 -0.49943 287(v),109(v) 17. BD ( 1) C 11 - H 12 1.98608 -0.50667 279(v),87(v) 18. BD ( 1) C 11 - H 13 1.98608 -0.50667 282(v),87(v) 19. BD ( 1) C 11 - H 14 1.96994 -0.50526 284(v),87(v) 20. CR ( 1) C 1 1.99936 -10.02066 66(v),67(v),270(v) 21. CR ( 1) C 2 1.99910 -10.03291 88(v),87(v),46(v) 22. CR ( 1) C 3 1.99903 -10.11335 284(g),68(v),112(v),180(v) 23. CR ( 1) C 4 1.99910 -10.03291 88(v),87(v),134(v) 24. CR ( 1) C 5 1.99936 -10.02066 110(v),111(v),158(v) 25. CR ( 1) C 11 1.99917 -10.02145 87(v),200(v),205(v) 26. CR ( 1)Br 15 2.00000 -481.35337 27. CR ( 2)Br 15 2.00000 -60.58278 28. CR ( 3)Br 15 1.99981 -11.56231 89(v),90(v) 29. CR ( 4)Br 15 2.00000 -56.02697 30. CR ( 5)Br 15 1.99990 -6.71915 31. CR ( 6)Br 15 2.00000 -56.02529 32. CR ( 7)Br 15 1.99996 -6.71505 33. CR ( 8)Br 15 2.00000 -56.02441 34. CR ( 9)Br 15 1.99999 -6.71295 35. CR ( 10)Br 15 1.99985 -2.60114 36. CR ( 11)Br 15 1.99995 -2.59897 37. CR ( 12)Br 15 1.99997 -2.59459 38. CR ( 13)Br 15 1.99991 -2.60121 39. CR ( 14)Br 15 1.99993 -2.59526 40. LP ( 1)Br 15 1.99476 -0.99479 89(v) 41. LP ( 2)Br 15 1.97919 -0.28029 283(v),293(r),87(v) 42. LP ( 3)Br 15 1.97575 -0.27891 279(v),282(v),280(r),286(r) 88(v) 43. RY*( 1) C 1 0.00295 0.73212 44. RY*( 2) C 1 0.00099 0.99283 45. RY*( 3) C 1 0.00049 1.75163 46. RY*( 4) C 1 0.00029 0.92868 47. RY*( 5) C 1 0.00015 0.97603 48. RY*( 6) C 1 0.00012 0.78907 49. RY*( 7) C 1 0.00006 1.27008 50. RY*( 8) C 1 0.00002 0.77691 51. RY*( 9) C 1 0.00001 2.67872 52. RY*( 10) C 1 0.00001 2.49402 53. RY*( 11) C 1 0.00000 3.06339 54. RY*( 12) C 1 0.00000 2.32756 55. RY*( 13) C 1 0.00000 1.84104 56. RY*( 14) C 1 0.00000 23.26686 57. RY*( 15) C 1 0.00001 0.93653 58. RY*( 16) C 1 0.00000 2.68372 59. RY*( 17) C 1 0.00001 1.52663 60. RY*( 18) C 1 0.00001 2.72064 61. RY*( 19) C 1 0.00001 1.55453 62. RY*( 20) C 1 0.00000 2.84070 63. RY*( 21) C 1 0.00000 1.39183 64. RY*( 22) C 1 0.00001 2.89587 65. RY*( 1) C 2 0.00526 0.75421 66. RY*( 2) C 2 0.00364 0.83741 67. RY*( 3) C 2 0.00107 1.41065 68. RY*( 4) C 2 0.00079 1.05314 69. RY*( 5) C 2 0.00066 1.02431 70. RY*( 6) C 2 0.00041 1.58215 71. RY*( 7) C 2 0.00036 1.36524 72. RY*( 8) C 2 0.00028 1.10682 73. RY*( 9) C 2 0.00019 2.00320 74. RY*( 10) C 2 0.00010 1.96588 75. RY*( 11) C 2 0.00006 1.45864 76. RY*( 12) C 2 0.00004 1.30836 77. RY*( 13) C 2 0.00002 2.89432 78. RY*( 14) C 2 0.00000 3.42243 79. RY*( 15) C 2 0.00000 23.11575 80. RY*( 16) C 2 0.00001 1.20350 81. RY*( 17) C 2 0.00001 2.17076 82. RY*( 18) C 2 0.00000 2.26159 83. RY*( 19) C 2 0.00001 1.39958 84. RY*( 20) C 2 0.00000 3.11883 85. RY*( 21) C 2 0.00000 3.33361 86. RY*( 22) C 2 0.00000 3.28805 87. RY*( 1) C 3 0.00758 0.63859 88. RY*( 2) C 3 0.00653 0.64203 89. RY*( 3) C 3 0.00471 0.87266 90. RY*( 4) C 3 0.00134 0.79046 91. RY*( 5) C 3 0.00118 1.93090 92. RY*( 6) C 3 0.00096 1.97921 93. RY*( 7) C 3 0.00047 1.59468 94. RY*( 8) C 3 0.00043 1.92474 95. RY*( 9) C 3 0.00031 1.11552 96. RY*( 10) C 3 0.00026 2.38868 97. RY*( 11) C 3 0.00025 1.96910 98. RY*( 12) C 3 0.00016 1.57267 99. RY*( 13) C 3 0.00008 3.20191 100. RY*( 14) C 3 0.00008 1.13723 101. RY*( 15) C 3 0.00004 1.66751 102. RY*( 16) C 3 0.00003 3.21456 103. RY*( 17) C 3 0.00003 1.29131 104. RY*( 18) C 3 0.00000 3.31091 105. RY*( 19) C 3 0.00001 2.83008 106. RY*( 20) C 3 0.00000 2.82012 107. RY*( 21) C 3 0.00001 3.39140 108. RY*( 22) C 3 0.00000 22.65458 109. RY*( 1) C 4 0.00526 0.75421 110. RY*( 2) C 4 0.00364 0.83741 111. RY*( 3) C 4 0.00107 1.41065 112. RY*( 4) C 4 0.00079 1.05314 113. RY*( 5) C 4 0.00066 1.02431 114. RY*( 6) C 4 0.00041 1.58215 115. RY*( 7) C 4 0.00036 1.36524 116. RY*( 8) C 4 0.00028 1.10682 117. RY*( 9) C 4 0.00019 2.00320 118. RY*( 10) C 4 0.00010 1.96588 119. RY*( 11) C 4 0.00006 1.45864 120. RY*( 12) C 4 0.00004 1.30836 121. RY*( 13) C 4 0.00002 2.89432 122. RY*( 14) C 4 0.00000 3.42243 123. RY*( 15) C 4 0.00000 23.11575 124. RY*( 16) C 4 0.00001 1.20350 125. RY*( 17) C 4 0.00001 2.17076 126. RY*( 18) C 4 0.00000 2.26159 127. RY*( 19) C 4 0.00001 1.39958 128. RY*( 20) C 4 0.00000 3.11883 129. RY*( 21) C 4 0.00000 3.33361 130. RY*( 22) C 4 0.00000 3.28805 131. RY*( 1) C 5 0.00295 0.73212 132. RY*( 2) C 5 0.00099 0.99283 133. RY*( 3) C 5 0.00049 1.75163 134. RY*( 4) C 5 0.00029 0.92868 135. RY*( 5) C 5 0.00015 0.97603 136. RY*( 6) C 5 0.00012 0.78907 137. RY*( 7) C 5 0.00006 1.27008 138. RY*( 8) C 5 0.00002 0.77691 139. RY*( 9) C 5 0.00001 2.67872 140. RY*( 10) C 5 0.00001 2.49402 141. RY*( 11) C 5 0.00000 3.06339 142. RY*( 12) C 5 0.00000 2.32756 143. RY*( 13) C 5 0.00000 1.84104 144. RY*( 14) C 5 0.00000 23.26686 145. RY*( 15) C 5 0.00001 0.93653 146. RY*( 16) C 5 0.00000 2.68372 147. RY*( 17) C 5 0.00001 1.52663 148. RY*( 18) C 5 0.00001 2.72064 149. RY*( 19) C 5 0.00001 1.55453 150. RY*( 20) C 5 0.00000 2.84070 151. RY*( 21) C 5 0.00000 1.39183 152. RY*( 22) C 5 0.00001 2.89587 153. RY*( 1) H 6 0.00069 0.82535 154. RY*( 2) H 6 0.00012 2.03068 155. RY*( 3) H 6 0.00009 1.97047 156. RY*( 4) H 6 0.00006 2.14817 157. RY*( 5) H 6 0.00002 2.69618 158. RY*( 1) H 7 0.00081 0.93562 159. RY*( 2) H 7 0.00014 1.99372 160. RY*( 3) H 7 0.00012 2.09041 161. RY*( 4) H 7 0.00008 2.00469 162. RY*( 5) H 7 0.00003 2.68011 163. RY*( 1) H 8 0.00077 0.79483 164. RY*( 2) H 8 0.00013 2.04123 165. RY*( 3) H 8 0.00011 1.99692 166. RY*( 4) H 8 0.00007 2.12195 167. RY*( 5) H 8 0.00003 2.74991 168. RY*( 1) H 9 0.00156 0.92231 169. RY*( 2) H 9 0.00017 2.02531 170. RY*( 3) H 9 0.00013 2.27250 171. RY*( 4) H 9 0.00006 2.36099 172. RY*( 5) H 9 0.00004 2.52029 173. RY*( 1) H 10 0.00115 0.93478 174. RY*( 2) H 10 0.00017 2.08070 175. RY*( 3) H 10 0.00013 2.33140 176. RY*( 4) H 10 0.00004 2.67740 177. RY*( 5) H 10 0.00005 2.19653 178. RY*( 1) C 11 0.00360 0.63632 179. RY*( 2) C 11 0.00349 0.72713 180. RY*( 3) C 11 0.00127 1.08642 181. RY*( 4) C 11 0.00039 0.71889 182. RY*( 5) C 11 0.00035 0.62701 183. RY*( 6) C 11 0.00032 1.50732 184. RY*( 7) C 11 0.00013 0.87977 185. RY*( 8) C 11 0.00012 1.30033 186. RY*( 9) C 11 0.00012 1.86261 187. RY*( 10) C 11 0.00006 0.99467 188. RY*( 11) C 11 0.00004 0.92817 189. RY*( 12) C 11 0.00001 3.33272 190. RY*( 13) C 11 0.00001 1.84520 191. RY*( 14) C 11 0.00001 1.53515 192. RY*( 15) C 11 0.00000 3.02295 193. RY*( 16) C 11 0.00001 2.88932 194. RY*( 17) C 11 0.00000 23.19733 195. RY*( 18) C 11 0.00000 3.61886 196. RY*( 19) C 11 0.00001 0.64578 197. RY*( 20) C 11 0.00000 3.15136 198. RY*( 21) C 11 0.00000 3.55478 199. RY*( 22) C 11 0.00000 2.77792 200. RY*( 1) H 12 0.00059 0.99082 201. RY*( 2) H 12 0.00013 2.02830 202. RY*( 3) H 12 0.00011 2.09542 203. RY*( 4) H 12 0.00005 2.63038 204. RY*( 5) H 12 0.00003 2.11128 205. RY*( 1) H 13 0.00059 0.99082 206. RY*( 2) H 13 0.00013 2.02830 207. RY*( 3) H 13 0.00011 2.09542 208. RY*( 4) H 13 0.00005 2.63038 209. RY*( 5) H 13 0.00003 2.11128 210. RY*( 1) H 14 0.00101 0.98353 211. RY*( 2) H 14 0.00013 1.98705 212. RY*( 3) H 14 0.00011 1.95893 213. RY*( 4) H 14 0.00008 2.65857 214. RY*( 5) H 14 0.00003 2.11757 215. RY*( 1)Br 15 0.00124 0.64334 216. RY*( 2)Br 15 0.00120 0.63249 217. RY*( 3)Br 15 0.00110 0.66587 218. RY*( 4)Br 15 0.00036 0.48752 219. RY*( 5)Br 15 0.00026 0.43774 220. RY*( 6)Br 15 0.00024 0.47117 221. RY*( 7)Br 15 0.00013 0.58282 222. RY*( 8)Br 15 0.00011 0.55370 223. RY*( 9)Br 15 0.00004 0.93534 224. RY*( 10)Br 15 0.00001 1.32377 225. RY*( 11)Br 15 0.00000 14.77694 226. RY*( 12)Br 15 0.00000 106.93266 227. RY*( 13)Br 15 0.00001 2.47920 228. RY*( 14)Br 15 0.00000 11.91836 229. RY*( 15)Br 15 0.00000 284.96042 230. RY*( 16)Br 15 0.00000 953.79002 231. RY*( 17)Br 15 0.00001 1.09581 232. RY*( 18)Br 15 0.00000 2.32575 233. RY*( 19)Br 15 0.00000 12.05877 234. RY*( 20)Br 15 0.00000 284.97309 235. RY*( 21)Br 15 0.00000 11.99700 236. RY*( 22)Br 15 0.00000 2.06219 237. RY*( 23)Br 15 0.00000 6.20374 238. RY*( 24)Br 15 0.00001 0.32978 239. RY*( 25)Br 15 0.00000 2.00427 240. RY*( 26)Br 15 0.00000 6.15021 241. RY*( 27)Br 15 0.00001 2.52427 242. RY*( 28)Br 15 0.00000 1.97647 243. RY*( 29)Br 15 0.00000 6.17358 244. RY*( 30)Br 15 0.00001 0.81476 245. RY*( 31)Br 15 0.00001 2.02035 246. RY*( 32)Br 15 0.00000 6.17451 247. RY*( 33)Br 15 0.00000 284.92612 248. RY*( 34)Br 15 0.00000 1.98140 249. RY*( 35)Br 15 0.00000 6.18203 250. RY*( 1) H 16 0.00156 0.92231 251. RY*( 2) H 16 0.00017 2.02531 252. RY*( 3) H 16 0.00013 2.27250 253. RY*( 4) H 16 0.00006 2.36099 254. RY*( 5) H 16 0.00004 2.52029 255. RY*( 1) H 17 0.00115 0.93478 256. RY*( 2) H 17 0.00017 2.08070 257. RY*( 3) H 17 0.00013 2.33140 258. RY*( 4) H 17 0.00004 2.67740 259. RY*( 5) H 17 0.00005 2.19653 260. RY*( 1) H 18 0.00069 0.82535 261. RY*( 2) H 18 0.00012 2.03068 262. RY*( 3) H 18 0.00009 1.97047 263. RY*( 4) H 18 0.00006 2.14817 264. RY*( 5) H 18 0.00002 2.69618 265. RY*( 1) H 19 0.00077 0.79483 266. RY*( 2) H 19 0.00013 2.04123 267. RY*( 3) H 19 0.00011 1.99692 268. RY*( 4) H 19 0.00007 2.12195 269. RY*( 5) H 19 0.00003 2.74991 270. RY*( 1) H 20 0.00081 0.93562 271. RY*( 2) H 20 0.00014 1.99372 272. RY*( 3) H 20 0.00012 2.09041 273. RY*( 4) H 20 0.00008 2.00469 274. RY*( 5) H 20 0.00003 2.68011 275. BD*( 1) C 1 - C 2 0.00772 0.38172 276. BD*( 1) C 1 - H 18 0.00500 0.40015 277. BD*( 1) C 1 - H 19 0.00810 0.39910 278. BD*( 1) C 1 - H 20 0.00951 0.40898 279. BD*( 1) C 2 - C 3 0.03191 0.36740 280. BD*( 1) C 2 - H 16 0.02056 0.38030 281. BD*( 1) C 2 - H 17 0.01564 0.39758 282. BD*( 1) C 3 - C 4 0.03191 0.36740 283. BD*( 1) C 3 - C 11 0.02747 0.36751 284. BD*( 1) C 3 -Br 15 0.08993 0.02633 285. BD*( 1) C 4 - C 5 0.00772 0.38172 286. BD*( 1) C 4 - H 9 0.02056 0.38030 287. BD*( 1) C 4 - H 10 0.01564 0.39758 288. BD*( 1) C 5 - H 6 0.00500 0.40015 289. BD*( 1) C 5 - H 7 0.00951 0.40898 290. BD*( 1) C 5 - H 8 0.00810 0.39910 291. BD*( 1) C 11 - H 12 0.00681 0.40557 292. BD*( 1) C 11 - H 13 0.00681 0.40557 293. BD*( 1) C 11 - H 14 0.01257 0.38198 ------------------------------- Total Lewis 83.56752 ( 99.4851%) Valence non-Lewis 0.34049 ( 0.4053%) Rydberg non-Lewis 0.09199 ( 0.1095%) ------------------------------- Total unit 1 84.00000 (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)\C6H13Br1\ESSELMAN\11-Sep- 2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C6H13Br 3-bromo-3-methylpentane Cs\\0,1\C\C,1,1.528193121\C,2,1.534939141,1,11 7.7320422\C,3,1.534939141,2,109.49973,1,-179.9631556,0\C,4,1.528193121 ,3,117.7320422,2,179.9631556,0\H,5,1.092184082,4,109.6995416,3,-178.03 83265,0\H,5,1.090664846,4,111.397451,3,-58.6473296,0\H,5,1.091526732,4 ,112.1793667,3,62.83299544,0\H,4,1.098037105,3,105.7863489,2,-58.17082 716,0\H,4,1.092746415,3,108.1472949,2,55.19915977,0\C,3,1.521971005,2, 113.1465888,1,52.81577306,0\H,11,1.088452833,3,111.7409656,2,-177.9123 989,0\H,11,1.088452833,3,111.7409656,2,-56.8084686,0\H,11,1.096356518, 3,108.8443553,2,62.63956626,0\Br,3,2.051621722,2,107.0271416,1,-64.284 09259,0\H,2,1.098037105,1,108.8488287,3,120.2811543,0\H,2,1.092746415, 1,109.5519981,3,-124.0639582,0\H,1,1.092184082,2,109.6995416,3,178.038 3265,0\H,1,1.091526732,2,112.1793667,3,-62.83299544,0\H,1,1.090664846, 2,111.397451,3,58.6473296,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-2 810.7003337\RMSD=4.123e-09\Dipole=-0.4693729,0.8510018,0.2396959\Quadr upole=-0.0172298,-0.2171397,0.2343695,0.2688739,0.1735659,-0.1373285\P G=CS [SG(C2H1Br1),X(C4H12)]\\@ The archive entry for this job was punched. WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 4 minutes 48.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 18.4 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 11 07:21:51 2025.