Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672901/Gau-4070.inp" -scrdir="/scratch/webmo-13362/672901/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4071. 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 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------------------------------- C5H11(+1) UW-Bootcamp tert-butyl cation --------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 H 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 H 8 B10 7 A9 2 D8 0 H 7 B11 8 A10 9 D9 0 H 7 B12 8 A11 9 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.45909 B2 1.46295 B3 1.08745 B4 1.10217 B5 1.09789 B6 1.462 B7 1.52194 B8 1.0893 B9 1.09102 B10 1.09143 B11 1.10354 B12 1.10872 B13 1.09975 B14 1.10085 B15 1.08673 A1 119.42348 A2 114.47013 A3 107.41409 A4 109.72444 A5 121.20206 A6 120.17181 A7 109.36744 A8 112.11021 A9 111.69512 A10 112.54973 A11 111.69582 A12 109.00347 A13 108.53419 A14 114.36172 D1 176.16673 D2 -61.71256 D3 50.42926 D4 179.79956 D5 4.5556 D6 -178.94741 D7 -59.86081 D8 62.20392 D9 54.73857 D10 -57.37803 D11 125.04092 D12 -123.34092 D13 0.35435 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 1.459092 3 6 0 1.274246 0.000000 2.177781 4 1 0 1.181438 0.066170 3.259241 5 1 0 1.806382 -0.926065 1.905735 6 1 0 1.920410 0.796641 1.786375 7 6 0 -1.250504 0.004375 2.216490 8 6 0 -2.584609 -0.095464 1.490898 9 1 0 -3.394938 -0.057599 2.217888 10 1 0 -2.734004 0.727986 0.790936 11 1 0 -2.677608 -1.035990 0.945030 12 1 0 -1.138186 -0.761507 3.003008 13 1 0 -1.183028 0.928765 2.824941 14 1 0 -0.597018 -0.851335 -0.358105 15 1 0 -0.573665 0.871965 -0.349927 16 1 0 0.989946 -0.006122 -0.448271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459092 0.000000 3 C 2.523179 1.462948 0.000000 4 H 3.467395 2.154231 1.087450 0.000000 5 H 2.784320 2.078486 1.102168 1.790827 0.000000 6 H 2.741122 2.104692 1.097891 1.802499 1.730597 7 C 2.544918 1.461995 2.525050 2.646789 3.210426 8 C 2.985313 2.586567 3.920674 4.163686 4.488073 9 H 4.055607 3.479180 4.669712 4.694993 5.282557 10 H 2.937741 2.907090 4.303414 4.675598 4.959210 11 H 3.022572 2.916696 4.267329 4.632770 4.587069 12 H 3.300518 2.063744 2.660963 2.476159 3.146676 13 H 3.200383 2.031675 2.705479 2.554092 3.636194 14 H 1.099746 2.093659 3.264524 4.133995 3.302558 15 H 1.100846 2.088531 3.250293 4.093383 3.739725 16 H 1.086728 2.148968 2.641403 3.713157 2.655976 6 7 8 9 10 6 H 0.000000 7 C 3.296571 0.000000 8 C 4.601995 1.521936 0.000000 9 H 5.400820 2.145330 1.089303 0.000000 10 H 4.760166 2.180961 1.091024 1.757887 0.000000 11 H 5.020773 2.176142 1.091425 1.758403 1.771591 12 H 3.641845 1.103540 2.195958 2.490949 3.107810 13 H 3.275271 1.108721 2.189326 2.496792 2.565739 14 H 3.694870 2.790667 2.817920 3.885115 2.895041 15 H 3.284794 2.792367 2.892827 3.926492 2.447317 16 H 2.550262 3.481476 4.067653 5.132082 3.992788 11 12 13 14 15 11 H 0.000000 12 H 2.584653 0.000000 13 H 3.102917 1.700217 0.000000 14 H 2.461933 3.405586 3.693771 0.000000 15 H 3.121502 3.772146 3.233316 1.723477 0.000000 16 H 4.056213 4.124425 4.038532 1.800269 1.795992 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522824 1.457699 -0.009646 2 6 0 -0.531173 -0.001368 -0.008070 3 6 0 -1.809223 -0.712726 0.019776 4 1 0 -1.724032 -1.794764 -0.047182 5 1 0 -2.319995 -0.436741 0.956642 6 1 0 -2.469919 -0.318379 -0.763381 7 6 0 0.714601 -0.765940 -0.038191 8 6 0 2.054657 -0.047927 0.032500 9 1 0 2.859825 -0.779596 -0.021786 10 1 0 2.190523 0.650375 -0.794693 11 1 0 2.170742 0.498298 0.970248 12 1 0 0.614085 -1.551066 0.730753 13 1 0 0.624017 -1.374879 -0.960281 14 1 0 0.094189 1.813185 0.828427 15 1 0 0.034176 1.803489 -0.893978 16 1 0 -1.509835 1.911654 0.017021 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8736044 3.5020495 2.5745564 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 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 **** 5 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 **** 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 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 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 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 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 **** There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.3396821447 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.81D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -196.929603446 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0051 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.48654 -10.38721 -10.37988 -10.37917 -10.33502 Alpha occ. eigenvalues -- -1.06498 -0.95262 -0.92627 -0.84382 -0.74514 Alpha occ. eigenvalues -- -0.68329 -0.67762 -0.65661 -0.61864 -0.60204 Alpha occ. eigenvalues -- -0.59459 -0.58712 -0.55989 -0.54343 -0.54138 Alpha virt. eigenvalues -- -0.31299 -0.15825 -0.12154 -0.11656 -0.10974 Alpha virt. eigenvalues -- -0.09578 -0.09079 -0.08397 -0.08155 -0.07783 Alpha virt. eigenvalues -- -0.05999 -0.04873 -0.04406 -0.04019 -0.03824 Alpha virt. eigenvalues -- -0.02679 -0.01197 -0.00877 0.00004 0.00495 Alpha virt. eigenvalues -- 0.01079 0.02681 0.03086 0.05018 0.05553 Alpha virt. eigenvalues -- 0.06282 0.06624 0.07023 0.08319 0.08774 Alpha virt. eigenvalues -- 0.09409 0.11243 0.12152 0.13590 0.14647 Alpha virt. eigenvalues -- 0.16334 0.22625 0.22950 0.24493 0.25740 Alpha virt. eigenvalues -- 0.27773 0.29218 0.30935 0.31641 0.32861 Alpha virt. eigenvalues -- 0.34528 0.34947 0.36061 0.36887 0.37688 Alpha virt. eigenvalues -- 0.39323 0.40068 0.41231 0.43293 0.44561 Alpha virt. eigenvalues -- 0.45870 0.46012 0.46537 0.47366 0.49322 Alpha virt. eigenvalues -- 0.50642 0.53703 0.54234 0.55013 0.57145 Alpha virt. eigenvalues -- 0.62195 0.66441 0.67328 0.69404 0.73164 Alpha virt. eigenvalues -- 0.76796 0.77690 0.79315 0.80922 0.83980 Alpha virt. eigenvalues -- 0.87489 0.93499 0.95093 0.96468 0.97616 Alpha virt. eigenvalues -- 1.00251 1.02977 1.05866 1.08819 1.10666 Alpha virt. eigenvalues -- 1.12667 1.12748 1.14186 1.19172 1.26023 Alpha virt. eigenvalues -- 1.27461 1.29069 1.31580 1.36136 1.44998 Alpha virt. eigenvalues -- 1.48674 1.52295 1.54955 1.56626 1.61581 Alpha virt. eigenvalues -- 1.64412 1.69983 1.72486 1.75621 1.81993 Alpha virt. eigenvalues -- 1.85195 1.86909 1.93745 1.95069 1.98628 Alpha virt. eigenvalues -- 1.99095 2.03520 2.04846 2.07079 2.10314 Alpha virt. eigenvalues -- 2.12138 2.13741 2.15382 2.18619 2.19412 Alpha virt. eigenvalues -- 2.20417 2.24010 2.26651 2.28328 2.34137 Alpha virt. eigenvalues -- 2.41345 2.46003 2.47065 2.49896 2.53705 Alpha virt. eigenvalues -- 2.54951 2.58638 2.60489 2.61502 2.65731 Alpha virt. eigenvalues -- 2.70494 2.73679 2.80647 2.89201 2.92558 Alpha virt. eigenvalues -- 2.93319 2.98491 3.03727 3.08147 3.08564 Alpha virt. eigenvalues -- 3.12070 3.13376 3.18307 3.19828 3.22352 Alpha virt. eigenvalues -- 3.24768 3.25084 3.31361 3.31932 3.33861 Alpha virt. eigenvalues -- 3.36932 3.38906 3.40406 3.43175 3.44509 Alpha virt. eigenvalues -- 3.46567 3.52755 3.64003 3.69209 3.71699 Alpha virt. eigenvalues -- 3.85049 3.96546 3.98260 3.98716 4.05837 Alpha virt. eigenvalues -- 4.07354 4.08964 4.12156 4.27084 4.48974 Alpha virt. eigenvalues -- 4.54627 23.48678 23.71891 23.78247 23.88796 Alpha virt. eigenvalues -- 23.94597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.48654 -10.38721 -10.37988 -10.37917 -10.33502 1 1 C 1S 0.00094 -0.00057 0.56287 0.00630 0.00007 2 2S 0.00079 -0.00040 0.46297 0.00526 0.00012 3 2PX -0.00001 0.00028 0.00002 -0.00004 0.00005 4 2PY -0.00062 -0.00011 -0.00038 -0.00007 -0.00006 5 2PZ -0.00000 -0.00000 -0.00001 -0.00000 0.00001 6 3S 0.00034 -0.00073 0.02169 -0.00057 -0.00080 7 3PX -0.00003 -0.00154 0.00054 0.00010 -0.00020 8 3PY 0.00194 0.00110 -0.00026 0.00078 0.00060 9 3PZ 0.00001 0.00002 -0.00002 0.00002 -0.00004 10 4S 0.00161 0.00073 -0.01250 0.00157 0.00363 11 4PX 0.00151 -0.00387 -0.00122 0.00100 0.00211 12 4PY 0.00104 0.00051 0.00419 -0.00149 -0.00186 13 4PZ -0.00006 0.00006 0.00011 0.00002 -0.00025 14 5S -0.03844 -0.02881 -0.05479 0.01655 0.01000 15 5PX -0.00185 -0.00170 0.00006 0.00025 0.00163 16 5PY 0.00869 0.00647 0.01155 -0.00319 -0.00214 17 5PZ -0.00010 0.00001 -0.00003 0.00006 0.00004 18 6D 0 0.00004 0.00013 -0.00017 0.00014 0.00002 19 6D+1 -0.00000 0.00001 0.00000 0.00000 -0.00000 20 6D-1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 21 6D+2 0.00013 0.00009 -0.00005 0.00010 0.00008 22 6D-2 0.00001 -0.00003 -0.00005 -0.00002 0.00007 23 7D 0 0.00097 -0.00102 0.00098 -0.00120 0.00011 24 7D+1 0.00004 -0.00011 0.00004 -0.00001 -0.00003 25 7D-1 0.00005 0.00001 -0.00001 0.00008 0.00006 26 7D+2 0.00192 0.00113 0.00105 0.00044 -0.00012 27 7D-2 -0.00030 0.00114 0.00066 -0.00182 -0.00033 28 2 C 1S 0.56295 -0.00103 -0.00098 -0.00097 0.00001 29 2S 0.46351 -0.00080 -0.00079 -0.00080 0.00005 30 2PX -0.00013 0.00060 0.00004 -0.00059 0.00012 31 2PY 0.00004 -0.00043 0.00065 -0.00030 -0.00001 32 2PZ -0.00000 -0.00002 0.00000 0.00002 -0.00001 33 3S 0.01947 0.00045 0.00105 0.00133 -0.00019 34 3PX 0.00060 -0.00138 -0.00027 0.00123 -0.00050 35 3PY -0.00017 0.00110 -0.00119 0.00048 -0.00004 36 3PZ -0.00003 0.00007 -0.00000 -0.00004 0.00001 37 4S -0.00952 0.00596 0.00011 -0.00391 -0.00502 38 4PX -0.00143 0.00574 0.00255 -0.00576 -0.00201 39 4PY 0.00002 -0.00181 0.00504 -0.00034 -0.00121 40 4PZ 0.00007 -0.00004 -0.00013 0.00021 0.00014 41 5S 0.06272 0.00496 0.03151 0.03276 -0.02744 42 5PX 0.01240 0.01802 -0.01211 -0.00542 -0.00582 43 5PY 0.01188 0.01702 0.02368 -0.01797 -0.00057 44 5PZ -0.00020 -0.00029 0.00028 -0.00009 -0.00000 45 6D 0 -0.00077 -0.00000 -0.00008 -0.00008 0.00011 46 6D+1 -0.00003 -0.00000 0.00001 -0.00000 -0.00001 47 6D-1 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 48 6D+2 0.00006 0.00010 -0.00028 0.00015 0.00001 49 6D-2 -0.00002 -0.00027 -0.00003 0.00021 -0.00003 50 7D 0 0.00002 0.00053 0.00127 0.00126 -0.00045 51 7D+1 -0.00002 0.00012 -0.00012 0.00009 0.00012 52 7D-1 0.00008 -0.00004 -0.00002 0.00011 0.00016 53 7D+2 -0.00062 -0.00200 0.00453 -0.00219 -0.00094 54 7D-2 -0.00058 0.00449 0.00070 -0.00346 0.00001 55 3 C 1S 0.00091 -0.00073 -0.00632 0.56287 0.00003 56 2S 0.00075 -0.00050 -0.00512 0.46299 0.00007 57 2PX 0.00051 0.00014 -0.00008 0.00033 0.00006 58 2PY 0.00028 -0.00003 0.00027 0.00020 -0.00003 59 2PZ -0.00000 0.00002 0.00003 0.00001 -0.00001 60 3S 0.00055 -0.00100 -0.00129 0.02135 -0.00028 61 3PX -0.00132 -0.00122 -0.00015 -0.00016 -0.00036 62 3PY -0.00075 -0.00026 -0.00180 0.00051 0.00008 63 3PZ -0.00004 -0.00011 -0.00015 0.00014 0.00005 64 4S 0.00214 0.00138 0.00534 -0.01099 0.00007 65 4PX -0.00075 0.00059 0.00245 -0.00307 0.00083 66 4PY 0.00002 0.00054 -0.00111 -0.00173 0.00031 67 4PZ 0.00007 -0.00022 -0.00017 0.00003 -0.00011 68 5S 0.00194 0.03495 -0.00906 -0.03506 0.00123 69 5PX -0.00068 0.00654 -0.00119 -0.00670 0.00065 70 5PY 0.00025 0.00354 -0.00282 -0.00231 -0.00040 71 5PZ 0.00014 -0.00014 0.00018 0.00019 -0.00013 72 6D 0 0.00005 0.00015 0.00014 -0.00015 0.00006 73 6D+1 0.00001 0.00001 0.00001 0.00002 0.00001 74 6D-1 0.00000 0.00001 0.00001 0.00001 -0.00000 75 6D+2 -0.00007 -0.00012 -0.00004 -0.00002 -0.00007 76 6D-2 -0.00007 -0.00006 -0.00009 0.00005 -0.00003 77 7D 0 0.00079 -0.00107 -0.00121 0.00102 -0.00018 78 7D+1 0.00008 0.00010 -0.00002 0.00007 0.00008 79 7D-1 -0.00004 -0.00000 0.00006 -0.00003 0.00002 80 7D+2 -0.00086 -0.00187 -0.00000 -0.00022 -0.00002 81 7D-2 -0.00143 0.00038 -0.00113 -0.00100 0.00027 82 4 H 1S -0.00007 -0.00003 -0.00006 0.00026 0.00007 83 2S -0.00120 -0.00211 -0.00249 -0.00271 -0.00037 84 3S 0.00080 0.00088 0.00063 0.00297 0.00055 85 4PX -0.00001 0.00012 -0.00021 0.00019 -0.00002 86 4PY -0.00031 -0.00037 -0.00057 -0.00182 -0.00003 87 4PZ -0.00005 -0.00006 -0.00006 -0.00012 0.00001 88 5 H 1S -0.00007 -0.00001 0.00016 0.00015 -0.00000 89 2S -0.00106 0.00111 0.00003 -0.00354 0.00006 90 3S -0.00037 -0.00070 -0.00035 0.00365 0.00045 91 4PX 0.00003 0.00010 0.00017 -0.00087 -0.00001 92 4PY 0.00010 -0.00015 -0.00016 0.00059 -0.00002 93 4PZ 0.00026 -0.00006 0.00009 0.00179 -0.00000 94 6 H 1S -0.00008 -0.00006 0.00011 0.00018 -0.00000 95 2S -0.00128 0.00071 -0.00030 -0.00365 -0.00002 96 3S -0.00012 -0.00064 -0.00009 0.00372 0.00023 97 4PX -0.00011 0.00005 0.00014 -0.00119 -0.00001 98 4PY 0.00010 -0.00018 -0.00014 0.00081 0.00001 99 4PZ -0.00028 -0.00007 -0.00021 -0.00150 -0.00002 100 7 C 1S 0.00098 0.56295 0.00054 0.00072 -0.00133 101 2S 0.00085 0.46304 0.00053 0.00070 -0.00119 102 2PX -0.00054 -0.00013 0.00002 -0.00013 0.00041 103 2PY 0.00038 0.00034 0.00013 -0.00013 0.00022 104 2PZ 0.00001 0.00001 -0.00003 -0.00002 0.00004 105 3S 0.00022 0.02182 -0.00069 -0.00125 0.00088 106 3PX 0.00146 -0.00180 0.00004 0.00093 -0.00053 107 3PY -0.00132 -0.00136 -0.00075 0.00029 -0.00038 108 3PZ -0.00000 -0.00021 0.00015 0.00007 -0.00009 109 4S 0.00380 -0.01761 0.00150 0.00690 0.00702 110 4PX 0.00115 0.00104 -0.00015 -0.00176 -0.00023 111 4PY 0.00115 -0.00591 -0.00121 0.00324 0.00107 112 4PZ 0.00002 -0.00023 0.00024 -0.00006 -0.00017 113 5S -0.04795 -0.01497 0.02033 -0.02287 0.04900 114 5PX -0.00209 -0.00085 -0.00852 0.00458 0.00542 115 5PY -0.01038 -0.00254 -0.00027 -0.00230 0.00872 116 5PZ -0.00034 0.00013 -0.00011 -0.00023 0.00071 117 6D 0 0.00004 -0.00018 0.00014 0.00018 -0.00008 118 6D+1 0.00001 0.00001 0.00002 0.00000 0.00000 119 6D-1 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 120 6D+2 0.00003 -0.00001 -0.00010 -0.00005 0.00010 121 6D-2 -0.00001 -0.00010 0.00005 -0.00001 0.00013 122 7D 0 0.00137 0.00221 -0.00113 -0.00090 0.00123 123 7D+1 -0.00001 -0.00002 -0.00014 0.00002 -0.00006 124 7D-1 -0.00010 -0.00023 -0.00012 -0.00006 -0.00007 125 7D+2 -0.00197 -0.00108 0.00224 -0.00127 -0.00171 126 7D-2 0.00229 -0.00030 0.00102 0.00031 -0.00150 127 8 C 1S -0.00002 0.00132 -0.00008 -0.00004 0.56296 128 2S 0.00002 0.00100 -0.00000 0.00001 0.46308 129 2PX -0.00016 -0.00031 -0.00010 -0.00013 -0.00052 130 2PY 0.00013 -0.00015 -0.00008 0.00001 -0.00020 131 2PZ 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 132 3S -0.00006 0.00074 -0.00063 -0.00024 0.02053 133 3PX 0.00090 0.00019 0.00084 0.00078 0.00112 134 3PY -0.00078 -0.00012 0.00062 -0.00004 0.00050 135 3PZ -0.00002 0.00000 0.00009 0.00007 0.00006 136 4S -0.00189 0.00719 -0.00042 -0.00104 -0.01032 137 4PX 0.00198 -0.00154 -0.00066 0.00050 0.00320 138 4PY -0.00195 0.00009 0.00180 -0.00090 0.00034 139 4PZ 0.00004 -0.00006 0.00012 0.00011 0.00016 140 5S 0.02092 0.00225 0.00902 0.00457 -0.03647 141 5PX -0.00470 0.00011 -0.00216 -0.00172 0.00759 142 5PY -0.00100 -0.00056 0.00001 0.00034 0.00233 143 5PZ -0.00037 -0.00007 0.00000 -0.00006 0.00026 144 6D 0 0.00010 -0.00005 0.00003 0.00006 0.00004 145 6D+1 0.00000 -0.00000 -0.00001 0.00001 0.00000 146 6D-1 -0.00002 0.00001 0.00001 -0.00001 -0.00001 147 6D+2 0.00001 -0.00000 -0.00007 -0.00005 -0.00001 148 6D-2 -0.00002 0.00007 -0.00001 -0.00006 -0.00009 149 7D 0 -0.00130 0.00031 0.00047 -0.00015 0.00076 150 7D+1 -0.00012 -0.00005 -0.00007 -0.00011 -0.00014 151 7D-1 0.00027 0.00001 -0.00017 0.00013 0.00004 152 7D+2 -0.00067 -0.00025 0.00032 -0.00038 -0.00105 153 7D-2 -0.00072 -0.00117 -0.00043 0.00002 -0.00087 154 9 H 1S -0.00010 -0.00007 -0.00001 -0.00000 0.00020 155 2S -0.00214 -0.00150 0.00030 -0.00051 -0.00378 156 3S -0.00013 0.00020 0.00092 0.00002 0.00339 157 4PX 0.00045 0.00021 -0.00011 0.00015 0.00153 158 4PY -0.00016 -0.00024 -0.00012 -0.00005 -0.00147 159 4PZ -0.00000 -0.00002 -0.00002 0.00002 -0.00010 160 10 H 1S -0.00001 -0.00001 0.00005 0.00001 0.00018 161 2S 0.00144 -0.00095 -0.00077 0.00020 -0.00343 162 3S -0.00056 -0.00054 -0.00035 0.00038 0.00458 163 4PX -0.00007 0.00002 0.00014 -0.00005 0.00009 164 4PY -0.00028 0.00008 0.00010 0.00001 0.00133 165 4PZ 0.00003 -0.00013 -0.00009 -0.00002 -0.00161 166 11 H 1S -0.00001 -0.00002 0.00004 -0.00000 0.00018 167 2S 0.00127 -0.00099 -0.00062 0.00001 -0.00357 168 3S -0.00052 -0.00060 -0.00071 0.00041 0.00473 169 4PX -0.00003 0.00001 0.00016 -0.00000 0.00005 170 4PY -0.00024 0.00005 0.00009 0.00002 0.00103 171 4PZ -0.00007 0.00016 0.00011 0.00004 0.00182 172 12 H 1S -0.00013 0.00008 -0.00003 0.00008 -0.00007 173 2S -0.00182 -0.00396 0.00054 -0.00084 -0.00146 174 3S 0.00182 0.00331 -0.00081 0.00066 -0.00099 175 4PX -0.00011 -0.00027 0.00017 0.00010 -0.00020 176 4PY -0.00019 -0.00152 0.00012 0.00009 -0.00026 177 4PZ 0.00038 0.00154 0.00004 0.00032 0.00024 178 13 H 1S -0.00010 0.00003 0.00001 0.00016 -0.00006 179 2S -0.00162 -0.00375 0.00098 -0.00058 -0.00162 180 3S 0.00175 0.00333 -0.00089 0.00029 -0.00093 181 4PX -0.00021 -0.00024 0.00009 0.00013 -0.00015 182 4PY -0.00003 -0.00112 0.00017 0.00014 -0.00022 183 4PZ -0.00035 -0.00183 0.00007 -0.00021 -0.00030 184 14 H 1S -0.00007 0.00005 0.00015 0.00002 0.00011 185 2S -0.00145 0.00039 -0.00342 0.00050 -0.00093 186 3S 0.00032 0.00010 0.00473 0.00003 -0.00003 187 4PX 0.00013 -0.00014 0.00120 -0.00021 -0.00000 188 4PY -0.00003 -0.00014 0.00051 0.00004 0.00010 189 4PZ 0.00027 0.00012 0.00158 0.00004 0.00009 190 15 H 1S -0.00007 0.00005 0.00015 0.00003 0.00010 191 2S -0.00134 0.00036 -0.00334 0.00064 -0.00097 192 3S 0.00020 0.00027 0.00488 0.00003 -0.00048 193 4PX 0.00010 -0.00014 0.00108 -0.00022 -0.00001 194 4PY -0.00004 -0.00014 0.00047 0.00003 0.00014 195 4PZ -0.00026 -0.00009 -0.00165 0.00000 -0.00011 196 16 H 1S -0.00011 -0.00003 0.00027 -0.00007 -0.00003 197 2S -0.00110 -0.00240 -0.00275 -0.00200 0.00003 198 3S 0.00124 -0.00007 0.00254 0.00141 0.00085 199 4PX -0.00032 -0.00033 -0.00165 -0.00042 -0.00013 200 4PY 0.00014 0.00053 0.00076 0.00005 -0.00001 201 4PZ 0.00002 -0.00000 0.00005 0.00002 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0.00000 0.00000 0.00000 201 4PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 181 182 183 184 185 181 4PX 0.00025 182 4PY -0.00000 0.00076 183 4PZ 0.00000 0.00000 0.00108 184 14 H 1S -0.00000 0.00000 0.00000 0.07876 185 2S -0.00000 0.00000 0.00000 0.07760 0.15411 186 3S -0.00000 0.00001 0.00000 0.00753 0.02368 187 4PX 0.00000 -0.00000 -0.00000 0.00000 0.00000 188 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 189 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 190 15 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 191 2S -0.00000 -0.00000 -0.00000 -0.00020 -0.00190 192 3S -0.00000 -0.00001 -0.00000 -0.00140 -0.00500 193 4PX 0.00000 0.00000 0.00000 0.00000 0.00002 194 4PY -0.00000 -0.00000 -0.00000 0.00000 0.00000 195 4PZ 0.00000 0.00000 -0.00000 0.00008 0.00062 196 16 H 1S 0.00000 0.00000 -0.00000 -0.00001 -0.00056 197 2S 0.00000 0.00000 -0.00000 -0.00053 -0.00394 198 3S 0.00000 0.00000 -0.00000 -0.00129 -0.00479 199 4PX 0.00000 0.00000 -0.00000 0.00002 0.00012 200 4PY -0.00000 -0.00000 0.00000 -0.00000 -0.00002 201 4PZ 0.00000 -0.00000 -0.00000 0.00002 0.00025 186 187 188 189 190 186 3S 0.01105 187 4PX 0.00000 0.00069 188 4PY 0.00000 -0.00000 0.00044 189 4PZ 0.00000 0.00000 0.00000 0.00100 190 15 H 1S -0.00153 -0.00000 -0.00000 0.00009 0.07854 191 2S -0.00534 -0.00002 -0.00000 0.00066 0.07723 192 3S -0.00215 -0.00001 -0.00000 -0.00003 0.00728 193 4PX 0.00001 -0.00000 0.00000 -0.00000 0.00000 194 4PY 0.00000 0.00000 0.00000 -0.00000 0.00000 195 4PZ -0.00005 0.00000 0.00000 0.00010 0.00000 196 16 H 1S -0.00101 0.00004 0.00000 -0.00001 -0.00001 197 2S -0.00373 0.00044 0.00002 -0.00011 -0.00051 198 3S -0.00097 0.00003 0.00001 -0.00009 -0.00116 199 4PX -0.00010 0.00004 0.00000 0.00001 0.00001 200 4PY -0.00001 0.00000 -0.00000 -0.00000 -0.00000 201 4PZ 0.00008 0.00002 -0.00000 0.00000 0.00003 191 192 193 194 195 191 2S 0.15306 192 3S 0.02275 0.01016 193 4PX 0.00000 0.00000 0.00062 194 4PY 0.00000 0.00000 -0.00000 0.00043 195 4PZ 0.00000 0.00000 -0.00000 -0.00000 0.00107 196 16 H 1S -0.00054 -0.00101 0.00005 0.00000 -0.00001 197 2S -0.00384 -0.00372 0.00045 0.00002 -0.00011 198 3S -0.00424 -0.00058 0.00006 0.00001 -0.00010 199 4PX 0.00009 -0.00011 0.00004 0.00000 0.00001 200 4PY -0.00002 -0.00001 0.00000 -0.00000 -0.00000 201 4PZ 0.00029 0.00008 0.00002 -0.00000 0.00000 196 197 198 199 200 196 16 H 1S 0.08222 197 2S 0.07973 0.15540 198 3S 0.00824 0.02443 0.00970 199 4PX 0.00000 0.00000 0.00000 0.00130 200 4PY 0.00000 0.00000 0.00000 0.00000 0.00062 201 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 201 201 4PZ 0.00032 Gross orbital populations: 1 1 1 C 1S 1.10308 2 2S 0.88529 3 2PX 0.23641 4 2PY 0.21432 5 2PZ 0.21981 6 3S 0.74998 7 3PX 0.51987 8 3PY 0.49421 9 3PZ 0.50178 10 4S 0.47267 11 4PX 0.32957 12 4PY 0.19043 13 4PZ 0.33294 14 5S 0.28370 15 5PX 0.00393 16 5PY 0.03883 17 5PZ 0.01028 18 6D 0 0.00247 19 6D+1 0.00245 20 6D-1 0.00050 21 6D+2 0.00412 22 6D-2 0.00228 23 7D 0 0.00397 24 7D+1 0.00476 25 7D-1 0.00419 26 7D+2 0.00927 27 7D-2 0.01151 28 2 C 1S 1.10390 29 2S 0.88498 30 2PX 0.25824 31 2PY 0.25780 32 2PZ 0.07146 33 3S 0.83869 34 3PX 0.58046 35 3PY 0.57556 36 3PZ 0.19679 37 4S 0.41076 38 4PX 0.15448 39 4PY 0.16238 40 4PZ 0.14557 41 5S -0.47749 42 5PX -0.01810 43 5PY -0.04884 44 5PZ -0.01483 45 6D 0 0.00136 46 6D+1 0.00174 47 6D-1 0.00181 48 6D+2 0.00610 49 6D-2 0.00605 50 7D 0 0.00364 51 7D+1 0.02982 52 7D-1 0.03099 53 7D+2 0.04614 54 7D-2 0.04592 55 3 C 1S 1.10309 56 2S 0.88532 57 2PX 0.21640 58 2PY 0.23245 59 2PZ 0.22059 60 3S 0.75024 61 3PX 0.49543 62 3PY 0.51432 63 3PZ 0.50267 64 4S 0.47878 65 4PX 0.22651 66 4PY 0.29582 67 4PZ 0.33487 68 5S 0.17770 69 5PX -0.01017 70 5PY 0.01560 71 5PZ 0.01151 72 6D 0 0.00256 73 6D+1 0.00169 74 6D-1 0.00123 75 6D+2 0.00335 76 6D-2 0.00305 77 7D 0 0.00443 78 7D+1 0.00423 79 7D-1 0.00497 80 7D+2 0.01013 81 7D-2 0.00933 82 4 H 1S 0.27642 83 2S 0.48082 84 3S 0.04003 85 4PX 0.00396 86 4PY 0.01721 87 4PZ 0.00496 88 5 H 1S 0.26310 89 2S 0.46351 90 3S 0.02653 91 4PX 0.00767 92 4PY 0.00518 93 4PZ 0.01291 94 6 H 1S 0.26640 95 2S 0.46627 96 3S 0.02980 97 4PX 0.00940 98 4PY 0.00568 99 4PZ 0.01071 100 7 C 1S 1.10318 101 2S 0.88527 102 2PX 0.21835 103 2PY 0.22235 104 2PZ 0.21609 105 3S 0.75579 106 3PX 0.51723 107 3PY 0.50948 108 3PZ 0.49531 109 4S 0.42496 110 4PX 0.19411 111 4PY 0.27871 112 4PZ 0.30672 113 5S 0.08601 114 5PX -0.01517 115 5PY -0.00554 116 5PZ 0.01825 117 6D 0 0.00246 118 6D+1 0.00125 119 6D-1 0.00294 120 6D+2 0.00324 121 6D-2 0.00454 122 7D 0 0.00741 123 7D+1 0.02162 124 7D-1 0.01130 125 7D+2 0.03156 126 7D-2 0.01962 127 8 C 1S 1.10311 128 2S 0.88548 129 2PX 0.20949 130 2PY 0.22553 131 2PZ 0.22820 132 3S 0.74137 133 3PX 0.48669 134 3PY 0.49711 135 3PZ 0.50049 136 4S 0.47123 137 4PX 0.25177 138 4PY 0.30881 139 4PZ 0.31768 140 5S 0.15120 141 5PX -0.01989 142 5PY 0.00124 143 5PZ 0.00091 144 6D 0 0.00271 145 6D+1 0.00060 146 6D-1 0.00342 147 6D+2 0.00157 148 6D-2 0.00359 149 7D 0 0.00431 150 7D+1 0.00824 151 7D-1 0.01092 152 7D+2 0.00912 153 7D-2 0.01130 154 9 H 1S 0.27668 155 2S 0.47881 156 3S 0.04638 157 4PX 0.01149 158 4PY 0.00890 159 4PZ 0.00530 160 10 H 1S 0.27763 161 2S 0.49032 162 3S 0.05982 163 4PX 0.00492 164 4PY 0.00947 165 4PZ 0.01084 166 11 H 1S 0.27742 167 2S 0.48612 168 3S 0.05682 169 4PX 0.00476 170 4PY 0.00772 171 4PZ 0.01262 172 12 H 1S 0.26627 173 2S 0.47067 174 3S 0.03026 175 4PX 0.00412 176 4PY 0.01140 177 4PZ 0.01035 178 13 H 1S 0.26255 179 2S 0.46852 180 3S 0.02664 181 4PX 0.00424 182 4PY 0.00912 183 4PZ 0.01245 184 14 H 1S 0.26438 185 2S 0.46691 186 3S 0.02954 187 4PX 0.00848 188 4PY 0.00589 189 4PZ 0.01154 190 15 H 1S 0.26350 191 2S 0.46494 192 3S 0.02779 193 4PX 0.00786 194 4PY 0.00585 195 4PZ 0.01222 196 16 H 1S 0.27646 197 2S 0.47958 198 3S 0.03829 199 4PX 0.01428 200 4PY 0.00707 201 4PZ 0.00491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.721259 0.204500 -0.183918 0.012916 -0.024967 -0.011064 2 C 0.204500 4.728570 0.119591 -0.050995 0.024598 -0.003983 3 C -0.183918 0.119591 5.491366 0.410208 0.360308 0.370944 4 H 0.012916 -0.050995 0.410208 0.478844 -0.014946 -0.016603 5 H -0.024967 0.024598 0.360308 -0.014946 0.455267 -0.017447 6 H -0.011064 -0.003983 0.370944 -0.016603 -0.017447 0.461260 7 C -0.015305 0.157572 -0.059536 -0.005628 -0.004590 0.006601 8 C -0.157242 0.142728 -0.030614 0.006454 0.001477 -0.000953 9 H 0.010681 0.003855 -0.005231 -0.000048 0.000006 0.000007 10 H -0.004118 -0.009130 0.009750 0.000013 -0.000036 0.000060 11 H -0.024881 0.019952 0.006165 0.000026 0.000091 -0.000038 12 H 0.010921 -0.049962 0.008660 0.001806 -0.001643 0.000864 13 H -0.008942 -0.009253 -0.003777 0.001503 0.000988 -0.001745 14 H 0.356996 0.011399 0.004933 -0.000199 -0.000921 0.000522 15 H 0.371657 -0.017389 0.007710 -0.000263 0.000542 -0.000815 16 H 0.374133 -0.016681 -0.010444 0.000310 0.000163 0.000660 7 8 9 10 11 12 1 C -0.015305 -0.157242 0.010681 -0.004118 -0.024881 0.010921 2 C 0.157572 0.142728 0.003855 -0.009130 0.019952 -0.049962 3 C -0.059536 -0.030614 -0.005231 0.009750 0.006165 0.008660 4 H -0.005628 0.006454 -0.000048 0.000013 0.000026 0.001806 5 H -0.004590 0.001477 0.000006 -0.000036 0.000091 -0.001643 6 H 0.006601 -0.000953 0.000007 0.000060 -0.000038 0.000864 7 C 5.618560 -0.011455 -0.005035 -0.030807 -0.073182 0.392611 8 C -0.011455 5.276403 0.380679 0.404549 0.442417 -0.035924 9 H -0.005035 0.380679 0.490238 -0.019713 -0.018642 -0.004800 10 H -0.030807 0.404549 -0.019713 0.530708 -0.030413 0.005982 11 H -0.073182 0.442417 -0.018642 -0.030413 0.519363 -0.003736 12 H 0.392611 -0.035924 -0.004800 0.005982 -0.003736 0.489103 13 H 0.351726 -0.010483 -0.004536 -0.004671 0.005816 -0.019872 14 H -0.028001 0.009859 0.000082 -0.002526 0.003824 -0.001353 15 H -0.001377 -0.005929 0.000026 0.003235 -0.001265 0.000491 16 H 0.024885 0.004234 -0.000018 0.000112 -0.000033 -0.000079 13 14 15 16 1 C -0.008942 0.356996 0.371657 0.374133 2 C -0.009253 0.011399 -0.017389 -0.016681 3 C -0.003777 0.004933 0.007710 -0.010444 4 H 0.001503 -0.000199 -0.000263 0.000310 5 H 0.000988 -0.000921 0.000542 0.000163 6 H -0.001745 0.000522 -0.000815 0.000660 7 C 0.351726 -0.028001 -0.001377 0.024885 8 C -0.010483 0.009859 -0.005929 0.004234 9 H -0.004536 0.000082 0.000026 -0.000018 10 H -0.004671 -0.002526 0.003235 0.000112 11 H 0.005816 0.003824 -0.001265 -0.000033 12 H -0.019872 -0.001353 0.000491 -0.000079 13 H 0.487909 0.000768 -0.001791 -0.000132 14 H 0.000768 0.463686 -0.016258 -0.016078 15 H -0.001791 -0.016258 0.458406 -0.014813 16 H -0.000132 -0.016078 -0.014813 0.474372 Mulliken charges: 1 1 C -0.632628 2 C 0.744628 3 C -0.496116 4 H 0.176601 5 H 0.221108 6 H 0.211728 7 C -0.317039 8 C -0.416201 9 H 0.172449 10 H 0.147006 11 H 0.154536 12 H 0.206930 13 H 0.216491 14 H 0.213266 15 H 0.217833 16 H 0.179408 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022121 2 C 0.744628 3 C 0.113321 7 C 0.106383 8 C 0.057790 Electronic spatial extent (au): = 523.2069 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6489 Y= -0.0108 Z= -0.0446 Tot= 1.6495 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3974 YY= -24.0044 ZZ= -29.0789 XY= -0.2096 XZ= -0.2328 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0961 YY= 0.4892 ZZ= -4.5854 XY= -0.2096 XZ= -0.2328 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.3903 YYY= 1.9650 ZZZ= 0.0570 XYY= -2.1054 XXY= -3.5277 XXZ= 0.3671 XZZ= -1.1791 YZZ= 0.7775 YYZ= -0.3271 XYZ= 0.3294 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.0675 YYYY= -180.8068 ZZZZ= -52.7795 XXXY= -2.8575 XXXZ= -0.2284 YYYX= -1.8842 YYYZ= -0.3541 ZZZX= -0.9901 ZZZY= 0.2808 XXYY= -95.1767 XXZZ= -74.0714 YYZZ= -37.8059 XXYZ= -0.3256 YYXZ= -0.2172 ZZXY= 1.8599 N-N= 1.843396821447D+02 E-N=-8.153083054489D+02 KE= 1.959386283787D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.486539 15.960672 2 O -10.387205 15.953808 3 O -10.379881 15.951757 4 O -10.379170 15.952109 5 O -10.335022 15.954695 6 O -1.064978 1.444684 7 O -0.952617 1.403363 8 O -0.926267 1.386141 9 O -0.843820 1.384533 10 O -0.745144 1.365025 11 O -0.683290 1.075209 12 O -0.677617 0.901042 13 O -0.656608 1.208407 14 O -0.618642 1.000684 15 O -0.602037 1.033890 16 O -0.594593 1.183624 17 O -0.587118 1.179665 18 O -0.559895 1.385819 19 O -0.543431 1.166436 20 O -0.541375 1.077749 21 V -0.312986 1.354196 22 V -0.158247 0.473430 23 V -0.121545 0.474047 24 V -0.116558 0.425060 25 V -0.109741 0.353620 26 V -0.095784 0.385798 27 V -0.090793 0.454492 28 V -0.083972 0.481764 29 V -0.081546 0.381834 30 V -0.077831 0.533588 31 V -0.059991 0.543019 32 V -0.048728 0.450643 33 V -0.044055 0.388071 34 V -0.040186 0.457248 35 V -0.038238 0.457766 36 V -0.026791 0.431971 37 V -0.011965 0.536980 38 V -0.008765 0.398744 39 V 0.000040 0.533666 40 V 0.004954 0.622502 41 V 0.010794 0.684305 42 V 0.026809 0.911399 43 V 0.030860 0.699448 44 V 0.050177 0.710072 45 V 0.055531 0.887056 46 V 0.062823 0.887149 47 V 0.066243 0.633492 48 V 0.070234 0.620834 49 V 0.083188 0.918164 50 V 0.087737 0.700155 51 V 0.094094 0.958373 52 V 0.112433 0.965767 53 V 0.121518 0.825494 54 V 0.135896 0.867265 55 V 0.146475 1.283859 56 V 0.163345 1.121166 57 V 0.226248 0.883422 58 V 0.229500 0.787770 59 V 0.244932 0.860888 60 V 0.257405 0.877170 61 V 0.277731 0.960115 62 V 0.292179 1.101536 63 V 0.309354 1.047893 64 V 0.316407 1.048043 65 V 0.328611 1.261742 66 V 0.345276 1.336853 67 V 0.349470 1.557600 68 V 0.360611 1.273919 69 V 0.368875 1.792393 70 V 0.376878 1.467571 71 V 0.393229 1.672978 72 V 0.400677 1.411914 73 V 0.412311 1.517887 74 V 0.432935 1.789097 75 V 0.445614 1.580054 76 V 0.458695 1.648023 77 V 0.460123 1.434902 78 V 0.465366 1.658844 79 V 0.473662 1.641440 80 V 0.493215 1.585806 81 V 0.506422 1.631334 82 V 0.537032 1.773187 83 V 0.542338 1.819093 84 V 0.550128 1.703884 85 V 0.571447 1.788982 86 V 0.621955 2.017405 87 V 0.664412 1.825229 88 V 0.673282 1.706553 89 V 0.694036 1.468711 90 V 0.731641 1.554738 91 V 0.767955 1.757119 92 V 0.776895 1.532044 93 V 0.793146 1.638929 94 V 0.809222 1.709402 95 V 0.839797 1.581643 96 V 0.874894 1.832541 97 V 0.934985 1.868284 98 V 0.950932 1.847048 99 V 0.964681 1.922737 100 V 0.976162 1.852177 101 V 1.002515 1.887431 102 V 1.029766 1.904012 103 V 1.058661 2.261365 104 V 1.088191 1.938100 105 V 1.106663 2.047556 106 V 1.126666 2.424625 107 V 1.127475 2.489438 108 V 1.141864 2.292597 109 V 1.191716 2.522052 110 V 1.260227 2.468628 111 V 1.274613 2.187940 112 V 1.290688 2.182237 113 V 1.315801 2.136244 114 V 1.361359 2.860247 115 V 1.449977 2.695299 116 V 1.486744 2.406806 117 V 1.522951 2.486241 118 V 1.549548 2.449169 119 V 1.566262 2.470938 120 V 1.615810 2.543964 121 V 1.644124 2.648699 122 V 1.699829 2.624251 123 V 1.724861 2.722612 124 V 1.756206 2.668268 125 V 1.819933 3.056490 126 V 1.851954 3.220919 127 V 1.869093 2.820281 128 V 1.937448 3.682762 129 V 1.950694 3.753742 130 V 1.986278 3.831419 131 V 1.990953 3.628671 132 V 2.035201 3.689526 133 V 2.048464 3.704698 134 V 2.070794 3.832012 135 V 2.103143 3.265642 136 V 2.121384 3.907713 137 V 2.137414 4.085906 138 V 2.153824 4.107255 139 V 2.186195 3.418417 140 V 2.194123 3.737917 141 V 2.204171 3.854278 142 V 2.240101 3.602694 143 V 2.266509 3.388720 144 V 2.283275 3.277461 145 V 2.341374 3.574674 146 V 2.413446 3.979212 147 V 2.460035 3.975429 148 V 2.470646 4.018621 149 V 2.498958 4.097734 150 V 2.537049 4.066644 151 V 2.549508 4.158244 152 V 2.586380 4.505429 153 V 2.604894 4.610183 154 V 2.615022 4.770333 155 V 2.657313 4.892648 156 V 2.704941 5.558734 157 V 2.736786 4.736369 158 V 2.806469 5.833508 159 V 2.892015 5.449850 160 V 2.925578 5.797476 161 V 2.933191 5.917369 162 V 2.984907 5.582007 163 V 3.037267 5.549004 164 V 3.081472 5.984779 165 V 3.085635 5.680365 166 V 3.120702 5.723751 167 V 3.133755 5.882660 168 V 3.183073 5.318750 169 V 3.198276 5.452652 170 V 3.223522 5.575923 171 V 3.247677 5.613268 172 V 3.250843 5.659060 173 V 3.313613 5.429318 174 V 3.319325 5.291898 175 V 3.338606 5.742841 176 V 3.369323 6.110014 177 V 3.389061 5.489887 178 V 3.404057 6.063932 179 V 3.431752 5.713634 180 V 3.445089 5.428621 181 V 3.465672 5.937816 182 V 3.527546 5.711781 183 V 3.640028 5.827157 184 V 3.692092 5.843908 185 V 3.716995 6.020476 186 V 3.850488 6.250581 187 V 3.965462 6.178464 188 V 3.982596 6.202337 189 V 3.987158 6.183191 190 V 4.058366 6.297818 191 V 4.073538 6.330063 192 V 4.089644 6.325166 193 V 4.121558 6.639805 194 V 4.270838 7.045430 195 V 4.489741 7.485382 196 V 4.546266 7.705303 197 V 23.486776 60.274766 198 V 23.718913 60.316330 199 V 23.782468 60.349622 200 V 23.887963 60.421680 201 V 23.945967 60.457802 Total kinetic energy from orbitals= 1.959386283787D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C5H11(+1) UW-Bootcamp tert-butyl cation Storage needed: 122188 in NPA, 162490 in NBO ( 805304928 available) GSVD: LWork= 15767 too small for GESVD, short by 32520 words or 32520 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99912 -10.23012 2 C 1 S Val( 2S) 1.09974 -0.47404 3 C 1 S Ryd( 4S) 0.00098 0.83147 4 C 1 S Ryd( 3S) 0.00014 0.51541 5 C 1 S Ryd( 5S) 0.00000 22.98801 6 C 1 px Val( 2p) 1.26121 -0.31781 7 C 1 px Ryd( 4p) 0.00502 0.51248 8 C 1 px Ryd( 3p) 0.00021 0.18685 9 C 1 px Ryd( 5p) 0.00003 3.07234 10 C 1 py Val( 2p) 1.10100 -0.32186 11 C 1 py Ryd( 4p) 0.00190 0.39537 12 C 1 py Ryd( 3p) 0.00032 0.19110 13 C 1 py Ryd( 5p) 0.00006 2.88852 14 C 1 pz Val( 2p) 1.21816 -0.32829 15 C 1 pz Ryd( 4p) 0.00036 0.33104 16 C 1 pz Ryd( 3p) 0.00006 0.12166 17 C 1 pz Ryd( 5p) 0.00002 2.91289 18 C 1 dxy Ryd( 3d) 0.00040 1.25951 19 C 1 dxy Ryd( 4d) 0.00023 3.06945 20 C 1 dxz Ryd( 3d) 0.00244 1.26844 21 C 1 dxz Ryd( 4d) 0.00002 3.02882 22 C 1 dyz Ryd( 3d) 0.00005 1.09461 23 C 1 dyz Ryd( 4d) 0.00013 2.83402 24 C 1 dx2y2 Ryd( 3d) 0.00289 1.46731 25 C 1 dx2y2 Ryd( 4d) 0.00003 3.14635 26 C 1 dz2 Ryd( 3d) 0.00177 1.32877 27 C 1 dz2 Ryd( 4d) 0.00003 3.07423 28 C 2 S Cor( 1S) 1.99921 -10.34444 29 C 2 S Val( 2S) 0.96761 -0.45742 30 C 2 S Ryd( 4S) 0.00056 1.28105 31 C 2 S Ryd( 3S) 0.00018 0.99293 32 C 2 S Ryd( 5S) 0.00000 21.58966 33 C 2 px Val( 2p) 1.01987 -0.28759 34 C 2 px Ryd( 3p) 0.00393 0.51623 35 C 2 px Ryd( 4p) 0.00059 0.75824 36 C 2 px Ryd( 5p) 0.00003 2.76715 37 C 2 py Val( 2p) 1.01742 -0.28783 38 C 2 py Ryd( 3p) 0.00449 0.55075 39 C 2 py Ryd( 4p) 0.00062 0.69640 40 C 2 py Ryd( 5p) 0.00001 2.84805 41 C 2 pz Val( 2p) 0.44844 -0.33811 42 C 2 pz Ryd( 3p) 0.00009 0.30705 43 C 2 pz Ryd( 4p) 0.00038 0.63231 44 C 2 pz Ryd( 5p) 0.00001 2.20154 45 C 2 dxy Ryd( 4d) 0.00080 2.57387 46 C 2 dxy Ryd( 3d) 0.00055 2.33332 47 C 2 dxz Ryd( 4d) 0.00033 2.49359 48 C 2 dxz Ryd( 3d) 0.00003 1.70467 49 C 2 dyz Ryd( 4d) 0.00035 2.48324 50 C 2 dyz Ryd( 3d) 0.00010 1.70142 51 C 2 dx2y2 Ryd( 4d) 0.00075 2.57828 52 C 2 dx2y2 Ryd( 3d) 0.00081 2.37265 53 C 2 dz2 Ryd( 4d) 0.00036 2.58732 54 C 2 dz2 Ryd( 3d) 0.00051 1.75253 55 C 3 S Cor( 1S) 1.99913 -10.22987 56 C 3 S Val( 2S) 1.10052 -0.47386 57 C 3 S Ryd( 4S) 0.00097 0.79808 58 C 3 S Ryd( 3S) 0.00009 0.48274 59 C 3 S Ryd( 5S) 0.00000 23.08407 60 C 3 px Val( 2p) 1.12334 -0.31990 61 C 3 px Ryd( 4p) 0.00260 0.38407 62 C 3 px Ryd( 3p) 0.00025 0.12982 63 C 3 px Ryd( 5p) 0.00006 2.97036 64 C 3 py Val( 2p) 1.22677 -0.31696 65 C 3 py Ryd( 4p) 0.00504 0.44601 66 C 3 py Ryd( 3p) 0.00024 0.13037 67 C 3 py Ryd( 5p) 0.00004 3.12786 68 C 3 pz Val( 2p) 1.21778 -0.32675 69 C 3 pz Ryd( 4p) 0.00034 0.33426 70 C 3 pz Ryd( 3p) 0.00006 0.09195 71 C 3 pz Ryd( 5p) 0.00002 2.95336 72 C 3 dxy Ryd( 3d) 0.00188 1.38311 73 C 3 dxy Ryd( 4d) 0.00008 3.06208 74 C 3 dxz Ryd( 3d) 0.00054 1.26938 75 C 3 dxz Ryd( 4d) 0.00007 2.95633 76 C 3 dyz Ryd( 3d) 0.00181 1.13172 77 C 3 dyz Ryd( 4d) 0.00005 2.83423 78 C 3 dx2y2 Ryd( 3d) 0.00129 1.40325 79 C 3 dx2y2 Ryd( 4d) 0.00020 3.11537 80 C 3 dz2 Ryd( 3d) 0.00172 1.36159 81 C 3 dz2 Ryd( 4d) 0.00004 3.05924 82 H 4 S Val( 1S) 0.74993 -0.14692 83 H 4 S Ryd( 2S) 0.00087 0.67650 84 H 4 S Ryd( 3S) 0.00009 1.74784 85 H 4 px Ryd( 2p) 0.00009 1.95305 86 H 4 py Ryd( 2p) 0.00026 2.65879 87 H 4 pz Ryd( 2p) 0.00011 1.76293 88 H 5 S Val( 1S) 0.70095 -0.16306 89 H 5 S Ryd( 2S) 0.00091 0.74929 90 H 5 S Ryd( 3S) 0.00008 1.70407 91 H 5 px Ryd( 2p) 0.00017 1.99379 92 H 5 py Ryd( 2p) 0.00011 1.82542 93 H 5 pz Ryd( 2p) 0.00020 2.37508 94 H 6 S Val( 1S) 0.71203 -0.15766 95 H 6 S Ryd( 2S) 0.00096 0.74238 96 H 6 S Ryd( 3S) 0.00008 1.70703 97 H 6 px Ryd( 2p) 0.00019 2.13716 98 H 6 py Ryd( 2p) 0.00012 1.89889 99 H 6 pz Ryd( 2p) 0.00017 2.20779 100 C 7 S Cor( 1S) 1.99904 -10.24002 101 C 7 S Val( 2S) 1.03698 -0.45178 102 C 7 S Ryd( 3S) 0.00166 0.84768 103 C 7 S Ryd( 4S) 0.00027 1.00590 104 C 7 S Ryd( 5S) 0.00000 22.59920 105 C 7 px Val( 2p) 1.08731 -0.31020 106 C 7 px Ryd( 4p) 0.00302 0.54260 107 C 7 px Ryd( 3p) 0.00050 0.47529 108 C 7 px Ryd( 5p) 0.00017 2.88514 109 C 7 py Val( 2p) 1.16955 -0.31719 110 C 7 py Ryd( 4p) 0.00341 0.37389 111 C 7 py Ryd( 3p) 0.00033 0.31210 112 C 7 py Ryd( 5p) 0.00008 2.95255 113 C 7 pz Val( 2p) 1.20382 -0.32070 114 C 7 pz Ryd( 4p) 0.00100 0.42017 115 C 7 pz Ryd( 3p) 0.00017 0.22861 116 C 7 pz Ryd( 5p) 0.00003 2.91145 117 C 7 dxy Ryd( 3d) 0.00201 1.57262 118 C 7 dxy Ryd( 4d) 0.00013 3.25552 119 C 7 dxz Ryd( 3d) 0.00103 1.14752 120 C 7 dxz Ryd( 4d) 0.00014 2.81356 121 C 7 dyz Ryd( 3d) 0.00146 1.36406 122 C 7 dyz Ryd( 4d) 0.00005 3.14846 123 C 7 dx2y2 Ryd( 3d) 0.00060 1.38427 124 C 7 dx2y2 Ryd( 4d) 0.00038 3.20482 125 C 7 dz2 Ryd( 3d) 0.00151 1.37391 126 C 7 dz2 Ryd( 4d) 0.00004 3.06890 127 C 8 S Cor( 1S) 1.99936 -10.19423 128 C 8 S Val( 2S) 1.08826 -0.42183 129 C 8 S Ryd( 4S) 0.00063 0.77519 130 C 8 S Ryd( 3S) 0.00019 0.58430 131 C 8 S Ryd( 5S) 0.00000 22.99644 132 C 8 px Val( 2p) 1.07681 -0.25881 133 C 8 px Ryd( 4p) 0.00242 0.44588 134 C 8 px Ryd( 3p) 0.00037 0.11988 135 C 8 px Ryd( 5p) 0.00009 3.00944 136 C 8 py Val( 2p) 1.19210 -0.26430 137 C 8 py Ryd( 4p) 0.00201 0.43917 138 C 8 py Ryd( 3p) 0.00017 0.11275 139 C 8 py Ryd( 5p) 0.00006 3.10528 140 C 8 pz Val( 2p) 1.22061 -0.26525 141 C 8 pz Ryd( 4p) 0.00099 0.40898 142 C 8 pz Ryd( 3p) 0.00008 0.09231 143 C 8 pz Ryd( 5p) 0.00001 3.02726 144 C 8 dxy Ryd( 3d) 0.00123 1.63840 145 C 8 dxy Ryd( 4d) 0.00004 3.00556 146 C 8 dxz Ryd( 3d) 0.00007 1.34922 147 C 8 dxz Ryd( 4d) 0.00015 2.60181 148 C 8 dyz Ryd( 3d) 0.00179 1.58194 149 C 8 dyz Ryd( 4d) 0.00003 2.95446 150 C 8 dx2y2 Ryd( 3d) 0.00046 1.45692 151 C 8 dx2y2 Ryd( 4d) 0.00008 2.75612 152 C 8 dz2 Ryd( 3d) 0.00156 1.55228 153 C 8 dz2 Ryd( 4d) 0.00003 2.90114 154 H 9 S Val( 1S) 0.75537 -0.10602 155 H 9 S Ryd( 2S) 0.00025 0.84486 156 H 9 S Ryd( 3S) 0.00008 1.65529 157 H 9 px Ryd( 2p) 0.00020 2.37533 158 H 9 py Ryd( 2p) 0.00014 2.22581 159 H 9 pz Ryd( 2p) 0.00012 1.80053 160 H 10 S Val( 1S) 0.77939 -0.12458 161 H 10 S Ryd( 2S) 0.00054 0.58630 162 H 10 S Ryd( 3S) 0.00009 1.92922 163 H 10 px Ryd( 2p) 0.00015 1.93776 164 H 10 py Ryd( 2p) 0.00017 2.16193 165 H 10 pz Ryd( 2p) 0.00019 2.29244 166 H 11 S Val( 1S) 0.77771 -0.12409 167 H 11 S Ryd( 2S) 0.00055 0.60962 168 H 11 S Ryd( 3S) 0.00009 1.91481 169 H 11 px Ryd( 2p) 0.00014 1.93315 170 H 11 py Ryd( 2p) 0.00015 2.02581 171 H 11 pz Ryd( 2p) 0.00021 2.43700 172 H 12 S Val( 1S) 0.70808 -0.15823 173 H 12 S Ryd( 2S) 0.00106 0.76224 174 H 12 S Ryd( 3S) 0.00010 1.76536 175 H 12 px Ryd( 2p) 0.00012 1.98987 176 H 12 py Ryd( 2p) 0.00025 2.27600 177 H 12 pz Ryd( 2p) 0.00017 2.25990 178 H 13 S Val( 1S) 0.69589 -0.16544 179 H 13 S Ryd( 2S) 0.00108 0.76427 180 H 13 S Ryd( 3S) 0.00009 1.76069 181 H 13 px Ryd( 2p) 0.00013 1.96968 182 H 13 py Ryd( 2p) 0.00022 2.12173 183 H 13 pz Ryd( 2p) 0.00020 2.39296 184 H 14 S Val( 1S) 0.70365 -0.15944 185 H 14 S Ryd( 2S) 0.00090 0.63513 186 H 14 S Ryd( 3S) 0.00007 1.84090 187 H 14 px Ryd( 2p) 0.00016 2.02264 188 H 14 py Ryd( 2p) 0.00014 1.97456 189 H 14 pz Ryd( 2p) 0.00019 2.27573 190 H 15 S Val( 1S) 0.70066 -0.16140 191 H 15 S Ryd( 2S) 0.00090 0.63749 192 H 15 S Ryd( 3S) 0.00007 1.84796 193 H 15 px Ryd( 2p) 0.00016 1.97449 194 H 15 py Ryd( 2p) 0.00013 1.97608 195 H 15 pz Ryd( 2p) 0.00019 2.33667 196 H 16 S Val( 1S) 0.74753 -0.14445 197 H 16 S Ryd( 2S) 0.00089 0.79972 198 H 16 S Ryd( 3S) 0.00009 1.64807 199 H 16 px Ryd( 2p) 0.00021 2.50459 200 H 16 py Ryd( 2p) 0.00013 2.14736 201 H 16 pz Ryd( 2p) 0.00011 1.76935 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 7 Population inversion found on atom C 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.69633 1.99912 4.68011 0.01710 6.69633 C 2 0.53196 1.99921 3.45334 0.01549 5.46804 C 3 -0.68493 1.99913 4.66841 0.01739 6.68493 H 4 0.24865 0.00000 0.74993 0.00141 0.75135 H 5 0.29758 0.00000 0.70095 0.00147 0.70242 H 6 0.28646 0.00000 0.71203 0.00151 0.71354 C 7 -0.51468 1.99904 4.49765 0.01799 6.51468 C 8 -0.58959 1.99936 4.57778 0.01245 6.58959 H 9 0.24384 0.00000 0.75537 0.00079 0.75616 H 10 0.21946 0.00000 0.77939 0.00115 0.78054 H 11 0.22114 0.00000 0.77771 0.00114 0.77886 H 12 0.29023 0.00000 0.70808 0.00170 0.70977 H 13 0.30238 0.00000 0.69589 0.00174 0.69762 H 14 0.29489 0.00000 0.70365 0.00145 0.70511 H 15 0.29789 0.00000 0.70066 0.00146 0.70211 H 16 0.25104 0.00000 0.74753 0.00143 0.74896 ======================================================================= * Total * 1.00000 9.99586 29.90848 0.09566 40.00000 Natural Population -------------------------------------------------------- Core 9.99586 ( 99.9586% of 10) Valence 29.90848 ( 99.6949% of 30) Natural Minimal Basis 39.90434 ( 99.7608% of 40) Natural Rydberg Basis 0.09566 ( 0.2392% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.58)3d( 0.01)4p( 0.01) C 2 [core]2S( 0.97)2p( 2.49)3p( 0.01) C 3 [core]2S( 1.10)2p( 3.57)3d( 0.01)4p( 0.01) H 4 1S( 0.75) H 5 1S( 0.70) H 6 1S( 0.71) C 7 [core]2S( 1.04)2p( 3.46)3d( 0.01)4p( 0.01) C 8 [core]2S( 1.09)2p( 3.49)3d( 0.01)4p( 0.01) H 9 1S( 0.76) H 10 1S( 0.78) H 11 1S( 0.78) H 12 1S( 0.71) H 13 1S( 0.70) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 38.65921 1.34079 5 14 0 1 1 2 0.82 2(2) 1.90 38.65921 1.34079 5 14 0 1 1 2 0.82 3(1) 1.80 39.34024 0.65976 5 15 0 0 0 1 0.16 4(2) 1.80 39.34024 0.65976 5 15 0 0 0 1 0.16 5(1) 1.70 39.34024 0.65976 5 15 0 0 0 1 0.16 6(2) 1.70 39.34024 0.65976 5 15 0 0 0 1 0.16 7(1) 1.60 39.34024 0.65976 5 15 0 0 0 1 0.16 8(2) 1.60 39.34024 0.65976 5 15 0 0 0 1 0.16 9(1) 1.50 39.34024 0.65976 5 15 0 0 0 1 0.16 10(2) 1.50 39.34024 0.65976 5 15 0 0 0 1 0.16 11(1) 1.80 39.34024 0.65976 5 15 0 0 0 1 0.16 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99585 ( 99.958% of 10) Valence Lewis 29.34439 ( 97.815% of 30) ================== ============================ Total Lewis 39.34024 ( 98.351% of 40) ----------------------------------------------------- Valence non-Lewis 0.60596 ( 1.515% of 40) Rydberg non-Lewis 0.05380 ( 0.134% of 40) ================== ============================ Total non-Lewis 0.65976 ( 1.649% of 40) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98345) BD ( 1) C 1 - C 2 ( 49.96%) 0.7068* C 1 s( 31.15%)p 2.20( 68.62%)d 0.01( 0.23%) 0.0003 0.5577 0.0206 -0.0024 -0.0000 -0.0239 0.0121 -0.0010 -0.0016 -0.8276 0.0177 0.0125 0.0008 0.0030 -0.0006 0.0002 0.0001 0.0018 -0.0011 -0.0005 0.0003 0.0001 -0.0001 -0.0419 0.0006 -0.0236 0.0005 ( 50.04%) 0.7074* C 2 s( 32.94%)p 2.03( 67.01%)d 0.00( 0.05%) 0.0000 0.5740 -0.0032 -0.0015 0.0001 -0.0025 -0.0080 -0.0014 0.0004 0.8185 0.0042 -0.0065 -0.0005 0.0001 -0.0002 0.0001 0.0001 -0.0015 -0.0021 -0.0002 -0.0007 -0.0000 -0.0001 -0.0191 0.0011 -0.0093 -0.0046 2. (1.92093) BD ( 1) C 1 - H 14 ( 63.58%) 0.7973* C 1 s( 21.82%)p 3.58( 78.04%)d 0.01( 0.14%) -0.0002 0.4671 -0.0060 0.0009 -0.0002 0.4618 0.0123 -0.0018 -0.0012 0.3026 -0.0186 0.0042 -0.0001 0.6892 0.0035 0.0014 0.0018 0.0055 0.0027 0.0317 -0.0003 -0.0021 0.0060 0.0114 0.0004 0.0153 0.0020 ( 36.42%) 0.6035* H 14 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0011 0.0001 -0.0093 -0.0070 -0.0119 3. (1.91593) BD ( 1) C 1 - H 15 ( 63.62%) 0.7976* C 1 s( 21.55%)p 3.63( 78.31%)d 0.01( 0.15%) -0.0003 0.4641 -0.0067 0.0006 -0.0003 0.4148 0.0117 -0.0013 -0.0010 0.2968 -0.0189 0.0039 -0.0002 -0.7227 -0.0040 -0.0012 -0.0017 0.0048 0.0024 -0.0306 0.0006 0.0023 -0.0062 0.0094 0.0004 0.0196 0.0019 ( 36.38%) 0.6032* H 15 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0010 0.0001 -0.0083 -0.0067 0.0125 4. (1.98594) BD ( 1) C 1 - H 16 ( 62.56%) 0.7909* C 1 s( 25.48%)p 2.92( 74.42%)d 0.00( 0.10%) 0.0002 -0.5048 0.0057 -0.0011 -0.0004 0.7825 0.0199 0.0032 -0.0005 -0.3615 0.0149 -0.0086 0.0002 -0.0235 -0.0004 -0.0000 -0.0000 0.0111 0.0052 0.0011 0.0004 0.0004 -0.0004 -0.0230 -0.0028 0.0168 0.0013 ( 37.44%) 0.6119* H 16 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0012 -0.0005 -0.0132 0.0075 0.0002 5. (1.98368) BD ( 1) C 2 - C 3 ( 50.30%) 0.7092* C 2 s( 33.02%)p 2.03( 66.92%)d 0.00( 0.05%) -0.0000 0.5747 0.0018 -0.0005 -0.0003 -0.7107 -0.0007 0.0047 0.0002 -0.4050 0.0015 0.0028 -0.0001 0.0055 -0.0002 -0.0005 0.0000 0.0168 0.0004 -0.0003 -0.0003 0.0000 0.0005 0.0092 -0.0009 -0.0107 -0.0078 ( 49.70%) 0.7050* C 3 s( 31.20%)p 2.20( 68.58%)d 0.01( 0.22%) 0.0004 0.5580 0.0239 0.0006 -0.0002 0.7334 -0.0190 -0.0097 -0.0019 0.3830 -0.0055 -0.0076 -0.0026 -0.0280 0.0024 -0.0005 -0.0005 0.0345 -0.0004 -0.0013 -0.0000 -0.0000 -0.0003 0.0227 -0.0012 -0.0221 0.0001 6. (1.98084) BD ( 1) C 2 - C 7 ( 49.67%) 0.7048* C 2 s( 33.99%)p 1.94( 65.96%)d 0.00( 0.05%) 0.0000 0.5830 -0.0000 0.0018 0.0002 0.7030 -0.0058 -0.0087 -0.0004 -0.4066 -0.0034 0.0036 0.0003 -0.0035 0.0004 0.0005 -0.0001 -0.0164 -0.0010 -0.0004 -0.0002 0.0002 0.0001 0.0104 0.0007 -0.0087 -0.0031 ( 50.33%) 0.7095* C 7 s( 29.72%)p 2.36( 70.09%)d 0.01( 0.19%) 0.0003 0.5450 0.0146 -0.0024 -0.0007 -0.6892 0.0119 0.0092 0.0059 0.4738 -0.0072 -0.0022 0.0030 0.0328 -0.0026 0.0003 0.0009 -0.0345 -0.0000 -0.0008 -0.0004 0.0013 -0.0004 0.0146 0.0009 -0.0221 0.0021 7. (1.98510) BD ( 1) C 3 - H 4 ( 62.43%) 0.7901* C 3 s( 25.34%)p 2.94( 74.56%)d 0.00( 0.10%) 0.0002 -0.5033 0.0058 -0.0002 -0.0003 -0.0645 -0.0233 0.0063 0.0004 0.8586 0.0095 0.0050 0.0003 0.0598 0.0004 0.0002 0.0003 0.0146 -0.0007 0.0021 -0.0004 -0.0025 -0.0010 0.0212 0.0058 0.0168 0.0010 ( 37.57%) 0.6129* H 4 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0011 -0.0005 -0.0000 -0.0155 -0.0007 8. (1.91266) BD ( 1) C 3 - H 5 ( 63.52%) 0.7970* C 3 s( 21.27%)p 3.69( 78.58%)d 0.01( 0.15%) 0.0002 -0.4611 0.0091 0.0006 0.0002 0.4174 -0.0118 0.0035 0.0001 -0.1860 -0.0187 0.0019 0.0009 -0.7593 -0.0047 -0.0009 -0.0015 0.0065 0.0023 0.0114 0.0047 -0.0263 0.0037 0.0003 -0.0012 -0.0235 -0.0019 ( 36.48%) 0.6040* H 5 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0007 -0.0002 -0.0094 0.0034 0.0132 9. (1.93189) BD ( 1) C 3 - H 6 ( 63.34%) 0.7958* C 3 s( 22.21%)p 3.50( 77.65%)d 0.01( 0.13%) 0.0002 -0.4713 0.0079 -0.0000 0.0000 0.5287 -0.0088 0.0043 0.0002 -0.2816 -0.0214 0.0025 0.0008 0.6458 0.0045 0.0009 0.0018 0.0138 0.0021 -0.0152 -0.0048 0.0273 -0.0028 0.0004 -0.0022 -0.0105 -0.0022 ( 36.66%) 0.6055* H 6 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0010 -0.0002 -0.0111 0.0054 -0.0107 10. (1.98830) BD ( 1) C 7 - C 8 ( 53.49%) 0.7314* C 7 s( 31.08%)p 2.22( 68.87%)d 0.00( 0.05%) -0.0001 0.5571 0.0193 -0.0012 0.0005 0.7217 -0.0151 -0.0071 -0.0021 0.4067 0.0202 -0.0085 -0.0002 0.0409 -0.0013 -0.0006 0.0003 0.0173 0.0041 0.0006 0.0006 0.0020 -0.0001 0.0021 0.0039 -0.0145 0.0010 ( 46.51%) 0.6819* C 8 s( 28.23%)p 2.54( 71.66%)d 0.00( 0.10%) 0.0002 0.5310 0.0172 -0.0033 -0.0000 -0.7535 0.0077 0.0169 0.0026 -0.3826 0.0197 0.0052 -0.0018 -0.0403 0.0017 0.0006 -0.0003 0.0203 0.0006 0.0021 0.0001 0.0014 -0.0002 0.0173 -0.0004 -0.0180 0.0017 11. (1.91227) BD ( 1) C 7 - H 12 ( 63.49%) 0.7968* C 7 s( 20.20%)p 3.94( 79.66%)d 0.01( 0.14%) 0.0004 -0.4491 0.0164 -0.0021 -0.0001 0.0374 0.0160 -0.0027 -0.0024 0.6134 0.0049 0.0058 0.0009 -0.6470 -0.0092 -0.0042 -0.0028 -0.0113 0.0018 0.0185 -0.0045 0.0249 0.0024 0.0119 0.0036 -0.0097 -0.0018 ( 36.51%) 0.6042* H 12 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0022 -0.0000 -0.0025 -0.0141 0.0101 12. (1.88913) BD ( 1) C 7 - H 13 ( 63.67%) 0.7979* C 7 s( 19.07%)p 4.24( 80.78%)d 0.01( 0.15%) 0.0004 -0.4363 0.0176 -0.0021 0.0000 0.0229 0.0160 -0.0016 -0.0022 0.4801 0.0004 0.0043 0.0006 0.7592 0.0089 0.0050 0.0027 -0.0073 0.0008 -0.0210 0.0054 -0.0221 -0.0020 0.0061 0.0032 -0.0217 -0.0015 ( 36.33%) 0.6028* H 13 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0020 0.0001 -0.0019 -0.0121 -0.0130 13. (1.98435) BD ( 1) C 8 - H 9 ( 62.04%) 0.7876* C 8 s( 23.87%)p 3.19( 76.03%)d 0.00( 0.10%) -0.0001 0.4885 -0.0013 0.0027 0.0002 0.6436 -0.0036 0.0063 0.0001 -0.5864 -0.0185 -0.0039 -0.0001 -0.0435 -0.0016 -0.0003 -0.0001 -0.0246 -0.0034 -0.0019 -0.0003 0.0028 -0.0005 -0.0048 0.0028 -0.0184 0.0023 ( 37.96%) 0.6161* H 9 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0000 0.0003 -0.0131 0.0088 0.0005 14. (1.98547) BD ( 1) C 8 - H 10 ( 60.91%) 0.7805* C 8 s( 23.98%)p 3.17( 75.91%)d 0.00( 0.11%) -0.0000 0.4896 -0.0059 -0.0002 -0.0002 0.0948 -0.0212 0.0017 0.0003 0.5606 -0.0008 0.0007 -0.0005 -0.6598 -0.0059 -0.0021 -0.0014 -0.0002 0.0012 0.0033 -0.0056 -0.0287 0.0001 -0.0096 -0.0017 0.0131 0.0004 ( 39.09%) 0.6252* H 10 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0008 0.0001 -0.0059 -0.0102 0.0119 15. (1.98445) BD ( 1) C 8 - H 11 ( 60.98%) 0.7809* C 8 s( 23.91%)p 3.18( 75.98%)d 0.00( 0.11%) -0.0000 0.4889 -0.0065 0.0001 -0.0000 0.0803 -0.0215 0.0008 -0.0001 0.4397 -0.0013 0.0007 -0.0005 0.7480 0.0052 0.0025 0.0014 0.0002 0.0001 -0.0039 0.0055 0.0249 0.0000 -0.0050 -0.0017 0.0211 0.0006 ( 39.02%) 0.6247* H 11 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0008 0.0002 -0.0053 -0.0078 -0.0134 16. (1.99912) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99921) CR ( 1) C 2 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 18. (1.99913) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 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 -0.0000 -0.0000 0.0000 0.0000 19. (1.99904) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0005 0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 20. (1.99935) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -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. (0.44889) LP*( 1) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0012 0.0004 0.0005 -0.0001 -0.0064 -0.0045 -0.0002 0.0009 -0.0007 0.0008 0.0001 -0.0000 -0.9995 -0.0114 -0.0285 -0.0037 -0.0003 -0.0013 -0.0011 -0.0020 0.0018 0.0036 -0.0003 -0.0007 0.0010 0.0018 22. (0.00448) RY*( 1) C 1 s( 3.57%)p26.16( 93.29%)d 0.88( 3.15%) 0.0000 -0.0069 0.1877 0.0191 -0.0020 -0.0266 0.9635 0.0160 0.0038 0.0152 0.0463 -0.0119 -0.0121 0.0009 -0.0304 0.0010 -0.0004 0.0085 0.1718 -0.0039 0.0048 0.0130 -0.0122 -0.0133 -0.0104 0.0290 0.0198 23. (0.00076) RY*( 2) C 1 s( 30.43%)p 1.85( 56.43%)d 0.43( 13.15%) 0.0000 0.0121 0.5260 0.1651 -0.0129 0.0116 -0.1685 0.0194 -0.0175 0.0279 0.7185 -0.0410 -0.1086 -0.0012 0.0666 0.0073 0.0064 -0.3049 0.1777 -0.0012 0.0010 -0.0010 0.0096 0.0627 -0.0284 0.0214 -0.0408 24. (0.00040) RY*( 3) C 1 s( 0.13%)p99.99( 85.48%)d99.99( 14.40%) 0.0000 -0.0014 0.0287 0.0200 0.0078 -0.0008 0.0196 0.1184 -0.0478 -0.0003 -0.1370 -0.0388 0.0405 0.0017 0.8752 0.2012 0.0981 -0.0567 0.0501 -0.2039 0.1590 -0.0681 0.2428 -0.0765 0.0436 0.0006 0.0041 25. (0.00028) RY*( 4) C 1 s( 7.75%)p 9.93( 76.94%)d 1.98( 15.31%) 0.0000 -0.0034 0.2637 0.0885 0.0100 0.0093 -0.0622 0.8098 -0.1009 0.0053 -0.2647 -0.0057 0.0026 0.0039 -0.1653 -0.0189 -0.0408 -0.0866 0.0512 -0.0727 0.0251 0.0154 -0.0821 0.0015 0.0290 -0.3167 0.1703 26. (0.00020) RY*( 5) C 1 s( 47.43%)p 0.53( 25.02%)d 0.58( 27.55%) 0.0000 0.0008 -0.3369 0.6007 0.0025 0.0038 0.0429 0.0126 0.0513 0.0220 0.2456 0.0577 0.4182 -0.0058 0.0223 -0.0717 0.0296 0.0440 0.0440 0.1118 -0.0491 0.0473 0.0281 -0.3362 0.2268 -0.2616 0.1440 27. (0.00019) RY*( 6) C 1 s( 7.80%)p 2.90( 22.63%)d 8.91( 69.57%) 0.0000 0.0060 0.1948 0.1991 0.0203 -0.0026 0.0056 0.0219 0.1315 0.0021 0.1261 -0.3379 -0.2422 -0.0055 0.1008 -0.0743 0.0635 0.6995 -0.3404 0.0780 -0.0069 0.0657 0.0871 0.1808 -0.0295 -0.1347 0.1443 28. (0.00016) RY*( 7) C 1 s( 1.86%)p16.08( 29.96%)d36.59( 68.18%) 0.0000 0.0026 -0.0438 0.1281 0.0174 -0.0010 0.0030 -0.0594 0.0326 0.0055 0.0986 -0.1141 0.0020 0.0299 -0.2111 0.4118 -0.2392 0.1234 -0.0763 -0.6353 0.2340 -0.3845 -0.2058 -0.0898 0.0542 0.0338 0.0056 29. (0.00009) RY*( 8) C 1 s( 33.76%)p 1.13( 38.23%)d 0.83( 28.01%) 30. (0.00006) RY*( 9) C 1 s( 6.01%)p 2.95( 17.74%)d12.68( 76.25%) 31. (0.00003) RY*(10) C 1 s( 3.51%)p 8.54( 29.97%)d18.94( 66.52%) 32. (0.00000) RY*(11) C 1 s( 96.48%)p 0.01( 0.62%)d 0.03( 2.90%) 33. (0.00000) RY*(12) C 1 s( 0.01%)p 1.00( 97.39%)d 0.03( 2.60%) 34. (0.00001) RY*(13) C 1 s( 30.29%)p 1.69( 51.19%)d 0.61( 18.52%) 35. (0.00000) RY*(14) C 1 s( 1.30%)p 2.57( 3.34%)d73.26( 95.36%) 36. (0.00001) RY*(15) C 1 s( 12.47%)p 6.61( 82.42%)d 0.41( 5.12%) 37. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 3.02%)d32.16( 96.98%) 38. (0.00000) RY*(17) C 1 s( 0.07%)p99.99( 26.31%)d99.99( 73.63%) 39. (0.00000) RY*(18) C 1 s( 0.01%)p 1.00( 26.61%)d 2.76( 73.39%) 40. (0.00001) RY*(19) C 1 s( 4.00%)p22.99( 91.96%)d 1.01( 4.05%) 41. (0.00000) RY*(20) C 1 s( 8.81%)p 0.27( 2.35%)d10.08( 88.84%) 42. (0.00001) RY*(21) C 1 s( 2.82%)p12.93( 36.45%)d21.54( 60.73%) 43. (0.00000) RY*(22) C 1 s( 1.50%)p 2.19( 3.29%)d63.39( 95.21%) 44. (0.00470) RY*( 1) C 2 s( 0.35%)p99.99( 97.95%)d 4.85( 1.70%) 0.0000 -0.0011 0.0568 0.0167 -0.0015 -0.0050 -0.3556 -0.0088 0.0106 0.0001 -0.9235 0.0013 -0.0044 0.0011 -0.0014 -0.0007 0.0003 -0.0231 0.0127 0.0020 0.0030 0.0013 -0.0025 -0.1129 -0.0416 0.0211 0.0368 45. (0.00403) RY*( 2) C 2 s( 0.29%)p99.99( 92.55%)d24.61( 7.16%) -0.0000 0.0067 0.0491 0.0202 -0.0068 0.0051 0.8834 -0.0277 -0.0100 0.0088 -0.3429 0.1619 -0.0099 -0.0042 -0.0169 -0.0027 -0.0026 0.1260 0.0567 0.0091 0.0070 -0.0086 0.0007 0.0776 -0.1996 -0.0415 -0.0688 46. (0.00147) RY*( 3) C 2 s( 0.03%)p99.99( 41.35%)d99.99( 58.62%) -0.0000 0.0022 0.0138 -0.0105 -0.0042 0.0089 0.1970 0.3731 0.0181 -0.0078 -0.0950 -0.4739 0.0382 -0.0008 0.0002 -0.0051 0.0004 0.2377 -0.4341 0.0026 -0.0201 -0.0095 0.0119 -0.1757 0.5565 0.0010 0.0014 47. (0.00110) RY*( 4) C 2 s( 20.97%)p 1.32( 27.78%)d 2.44( 51.25%) -0.0000 -0.0053 0.4577 -0.0042 0.0117 0.0109 -0.1713 0.4064 -0.0970 0.0054 0.0638 0.2594 -0.0364 0.0008 0.0282 -0.0159 -0.0019 0.2407 -0.4013 0.0092 -0.0004 0.0041 0.0097 0.1101 -0.3661 -0.1143 -0.3663 48. (0.00060) RY*( 5) C 2 s( 28.54%)p 0.58( 16.65%)d 1.92( 54.81%) 0.0000 -0.0083 0.3836 -0.3713 -0.0183 -0.0015 0.0106 -0.3281 0.0157 -0.0021 -0.0062 -0.2386 0.0131 -0.0020 0.0254 -0.0186 -0.0170 -0.0770 0.2517 0.2871 -0.0644 -0.0700 -0.1053 -0.0592 0.2035 -0.1919 -0.5427 49. (0.00043) RY*( 6) C 2 s( 39.33%)p 0.27( 10.44%)d 1.28( 50.23%) -0.0000 0.0037 0.5928 0.2046 0.0058 -0.0028 0.0464 -0.2140 0.0116 -0.0013 0.0456 -0.2046 0.0416 0.0029 -0.1000 0.0124 0.0217 -0.0500 0.0755 -0.5113 0.1083 0.3676 0.1908 -0.0950 0.0048 0.1572 0.1249 50. (0.00036) RY*( 7) C 2 s( 4.10%)p 0.36( 1.48%)d23.05( 94.42%) -0.0000 0.0020 0.1942 0.0568 -0.0023 -0.0020 0.0159 -0.0340 -0.0020 -0.0009 0.0180 -0.0647 0.0234 -0.0017 -0.0557 0.0664 0.0284 -0.0747 0.0010 -0.2891 -0.2053 -0.8892 0.0727 -0.0391 -0.0425 0.0802 0.0854 51. (0.00028) RY*( 8) C 2 s( 26.57%)p 0.11( 3.05%)d 2.65( 70.38%) -0.0000 0.0068 0.3523 0.3762 -0.0051 -0.0027 0.0293 -0.0643 -0.0163 -0.0011 0.0509 -0.1354 0.0641 0.0003 -0.0079 -0.0125 -0.0010 -0.0376 -0.0610 0.6808 -0.0440 -0.0485 -0.2012 -0.0577 -0.1318 0.1636 0.3781 52. (0.00019) RY*( 9) C 2 s( 21.06%)p 1.63( 34.32%)d 2.12( 44.62%) 0.0000 -0.0089 -0.2700 0.3708 -0.0085 -0.0060 0.0116 -0.4144 -0.3178 -0.0077 0.0060 -0.2511 0.0339 0.0007 0.0603 -0.0453 -0.0171 -0.1099 -0.3999 -0.0732 -0.0480 0.0081 -0.0141 -0.2350 -0.2569 -0.2786 -0.2598 53. (0.00012) RY*(10) C 2 s( 0.64%)p56.81( 36.31%)d98.64( 63.05%) 0.0000 -0.0023 -0.0555 0.0569 0.0079 0.0013 -0.0300 -0.0612 -0.0321 0.0006 -0.0009 0.0209 -0.0112 -0.0045 -0.4195 0.3468 0.2462 0.0769 -0.0073 0.2835 0.2239 -0.0583 0.6915 0.0168 0.0349 -0.0766 -0.0709 54. (0.00008) RY*(11) C 2 s( 0.51%)p48.31( 24.82%)d99.99( 74.67%) 55. (0.00007) RY*(12) C 2 s( 0.28%)p65.98( 18.64%)d99.99( 81.08%) 56. (0.00002) RY*(13) C 2 s( 43.02%)p 0.41( 17.63%)d 0.91( 39.36%) 57. (0.00001) RY*(14) C 2 s( 9.66%)p 3.42( 33.03%)d 5.93( 57.31%) 58. (0.00000) RY*(15) C 2 s( 0.61%)p99.99( 97.91%)d 2.41( 1.48%) 59. (0.00000) RY*(16) C 2 s( 0.14%)p15.47( 2.13%)d99.99( 97.73%) 60. (0.00000) RY*(17) C 2 s( 92.28%)p 0.02( 1.89%)d 0.06( 5.83%) 61. (0.00000) RY*(18) C 2 s( 1.21%)p60.27( 72.81%)d21.50( 25.98%) 62. (0.00000) RY*(19) C 2 s( 0.01%)p99.99( 87.97%)d99.99( 12.02%) 63. (0.00000) RY*(20) C 2 s( 0.00%)p 1.00( 95.31%)d 0.05( 4.69%) 64. (0.00000) RY*(21) C 2 s( 5.34%)p 0.02( 0.10%)d17.70( 94.56%) 65. (0.00000) RY*(22) C 2 s( 5.09%)p16.88( 86.00%)d 1.75( 8.91%) 66. (0.00539) RY*( 1) C 3 s( 0.42%)p99.99( 95.93%)d 8.60( 3.64%) 0.0000 -0.0042 0.0561 0.0322 -0.0060 0.0085 -0.4663 0.0113 -0.0019 -0.0252 0.8605 0.0228 -0.0136 0.0004 -0.0036 -0.0005 0.0004 0.0286 -0.0862 0.0017 0.0013 0.0026 -0.0067 -0.0301 0.1592 -0.0182 0.0391 67. (0.00040) RY*( 2) C 3 s( 3.79%)p14.31( 54.21%)d11.09( 42.00%) 0.0000 0.0041 0.1905 0.0355 -0.0180 -0.0161 -0.1841 -0.2911 0.0989 0.0091 -0.1856 0.4796 -0.1533 -0.0045 -0.3362 -0.1042 -0.0387 0.1879 0.0023 -0.1498 0.0762 0.1798 -0.0889 -0.5150 0.1658 -0.1522 0.0200 68. (0.00034) RY*( 3) C 3 s( 1.39%)p54.54( 75.80%)d16.42( 22.81%) 0.0000 0.0019 0.1172 0.0003 -0.0129 -0.0091 -0.1315 -0.1298 0.0745 0.0004 -0.1081 0.2065 -0.0611 0.0089 0.7851 0.1818 0.1032 0.0732 0.0005 0.2046 -0.1634 -0.2571 0.1198 -0.2435 0.0900 -0.0798 0.0063 69. (0.00026) RY*( 4) C 3 s( 44.83%)p 0.81( 36.24%)d 0.42( 18.93%) 0.0000 0.0084 0.6134 -0.2655 0.0379 -0.0168 -0.3382 0.1539 0.3860 -0.0156 -0.1657 -0.0261 0.2088 -0.0018 -0.0220 -0.0408 -0.0295 -0.1484 0.2132 -0.0157 0.0051 0.0360 -0.0218 0.2075 0.0003 0.2338 -0.1486 70. (0.00024) RY*( 5) C 3 s( 10.52%)p 6.10( 64.17%)d 2.41( 25.31%) 0.0000 0.0084 -0.1172 0.3021 -0.0109 -0.0423 -0.6552 0.1249 -0.1563 -0.0182 -0.3681 -0.1608 -0.0130 0.0073 -0.0741 0.0531 -0.0178 0.2911 -0.1295 0.0676 0.0192 -0.0431 0.0338 0.2629 -0.0634 -0.2487 0.0929 71. (0.00019) RY*( 6) C 3 s( 0.72%)p56.90( 40.75%)d81.73( 58.53%) 0.0000 0.0006 -0.0374 0.0744 0.0151 -0.0078 -0.0362 0.0624 -0.0324 -0.0024 -0.0137 0.0060 0.0072 -0.0255 0.3647 -0.4622 0.2317 0.0964 -0.0441 -0.6615 -0.1490 0.2102 -0.2312 0.0934 -0.0633 0.0518 0.0345 72. (0.00010) RY*( 7) C 3 s( 45.54%)p 0.88( 40.01%)d 0.32( 14.44%) 73. (0.00008) RY*( 8) C 3 s( 9.27%)p 2.45( 22.72%)d 7.34( 68.01%) 74. (0.00005) RY*( 9) C 3 s( 5.71%)p 7.65( 43.65%)d 8.87( 50.65%) 75. (0.00003) RY*(10) C 3 s( 0.47%)p14.88( 6.92%)d99.99( 92.61%) 76. (0.00000) RY*(11) C 3 s( 0.13%)p99.99( 70.69%)d99.99( 29.18%) 77. (0.00000) RY*(12) C 3 s( 0.08%)p99.99( 97.71%)d29.51( 2.22%) 78. (0.00000) RY*(13) C 3 s( 99.34%)p 0.00( 0.36%)d 0.00( 0.31%) 79. (0.00000) RY*(14) C 3 s( 4.19%)p 1.23( 5.15%)d21.64( 90.66%) 80. (0.00000) RY*(15) C 3 s( 36.48%)p 1.58( 57.79%)d 0.16( 5.73%) 81. (0.00000) RY*(16) C 3 s( 0.04%)p99.99( 5.71%)d99.99( 94.25%) 82. (0.00000) RY*(17) C 3 s( 2.60%)p37.23( 96.91%)d 0.19( 0.49%) 83. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 84. (0.00001) RY*(19) C 3 s( 3.85%)p15.40( 59.22%)d 9.60( 36.93%) 85. (0.00000) RY*(20) C 3 s( 2.10%)p 1.71( 3.60%)d44.88( 94.30%) 86. (0.00000) RY*(21) C 3 s( 22.54%)p 0.88( 19.93%)d 2.55( 57.53%) 87. (0.00000) RY*(22) C 3 s( 5.97%)p 0.42( 2.51%)d15.32( 91.51%) 88. (0.00090) RY*( 1) H 4 s( 96.74%)p 0.03( 3.26%) -0.0035 0.9835 -0.0047 0.0884 0.1574 0.0074 89. (0.00011) RY*( 2) H 4 s( 65.13%)p 0.54( 34.87%) 0.0064 0.0396 0.8060 0.3907 -0.4427 -0.0001 90. (0.00011) RY*( 3) H 4 s( 0.11%)p99.99( 99.89%) -0.0003 -0.0019 0.0338 -0.0014 0.0603 -0.9976 91. (0.00007) RY*( 4) H 4 s( 12.70%)p 6.88( 87.30%) 92. (0.00003) RY*( 5) H 4 s( 25.35%)p 2.95( 74.65%) 93. (0.00096) RY*( 1) H 5 s( 94.82%)p 0.05( 5.18%) -0.0030 0.9738 0.0009 0.1977 0.0956 -0.0596 94. (0.00012) RY*( 2) H 5 s( 35.20%)p 1.84( 64.80%) 0.0050 -0.0538 0.5908 0.4358 0.0613 0.6741 95. (0.00010) RY*( 3) H 5 s( 6.17%)p15.22( 93.83%) 0.0052 -0.0244 0.2470 -0.3417 0.9029 -0.0796 96. (0.00005) RY*( 4) H 5 s( 39.75%)p 1.52( 60.25%) 97. (0.00003) RY*( 5) H 5 s( 24.09%)p 3.15( 75.91%) 98. (0.00100) RY*( 1) H 6 s( 95.73%)p 0.04( 4.27%) -0.0031 0.9784 -0.0002 0.1850 0.0801 0.0449 99. (0.00013) RY*( 2) H 6 s( 35.61%)p 1.81( 64.39%) 0.0040 -0.0335 0.5957 0.3417 0.0281 -0.7255 100. (0.00010) RY*( 3) H 6 s( 12.96%)p 6.71( 87.04%) 0.0065 -0.0130 0.3597 -0.3406 0.8520 0.1686 101. (0.00006) RY*( 4) H 6 s( 31.64%)p 2.16( 68.36%) 102. (0.00003) RY*( 5) H 6 s( 24.08%)p 3.15( 75.92%) 103. (0.00488) RY*( 1) C 7 s( 0.12%)p99.99( 94.00%)d49.61( 5.88%) 0.0000 0.0060 0.0287 0.0179 0.0026 -0.0019 0.6012 0.0277 -0.0227 -0.0204 0.7562 0.0274 -0.0016 0.0018 -0.0644 0.0092 -0.0027 -0.0775 0.0997 0.0084 0.0018 0.0036 0.0100 -0.0102 0.2031 -0.0041 -0.0354 104. (0.00115) RY*( 2) C 7 s( 0.43%)p99.99( 80.08%)d45.34( 19.49%) 0.0000 0.0026 0.0464 0.0462 -0.0014 0.0055 0.1062 0.1251 -0.0143 -0.0023 -0.0352 0.0122 -0.0264 -0.0243 0.8270 -0.2823 0.0861 -0.0505 0.0127 -0.2219 -0.1894 -0.2621 -0.1621 -0.0222 0.0519 -0.0904 -0.0273 105. (0.00093) RY*( 3) C 7 s( 46.04%)p 0.44( 20.31%)d 0.73( 33.65%) 0.0000 -0.0093 0.6125 0.2918 -0.0073 0.0110 -0.0601 0.3233 0.0081 -0.0375 -0.0708 -0.2755 0.0348 -0.0015 -0.1013 0.0299 -0.0120 -0.2411 -0.1957 0.0207 0.0243 0.0896 -0.0221 0.1765 0.3051 -0.3166 0.0775 106. (0.00065) RY*( 4) C 7 s( 10.20%)p 8.13( 82.89%)d 0.68( 6.91%) 0.0000 0.0145 -0.1141 0.2971 -0.0211 0.0272 0.5355 0.3693 -0.2573 0.0000 -0.4594 0.2740 -0.1906 0.0024 -0.0994 0.0740 -0.0313 -0.1349 0.1138 0.0422 0.0354 0.0159 0.0506 -0.0108 -0.1553 0.0796 -0.0397 107. (0.00043) RY*( 5) C 7 s( 8.42%)p 4.44( 37.36%)d 6.44( 54.22%) -0.0000 0.0011 0.0687 0.2819 -0.0044 -0.0146 0.2745 -0.4167 -0.1011 -0.0080 -0.0684 -0.3118 -0.0970 -0.0019 0.0276 -0.0415 -0.0178 0.5069 0.0102 0.0099 -0.0260 0.0251 -0.0333 0.3767 -0.2714 -0.2293 0.1203 108. (0.00025) RY*( 6) C 7 s( 17.89%)p 3.59( 64.25%)d 1.00( 17.86%) 0.0000 0.0086 0.3279 -0.2661 0.0217 0.0089 0.3905 -0.4853 -0.0080 -0.0127 -0.3566 0.0128 0.3527 -0.0029 -0.0374 -0.0295 0.0151 -0.1149 -0.0550 -0.0544 -0.0366 0.0194 -0.0148 -0.3514 0.1777 0.0403 0.0292 109. (0.00015) RY*( 7) C 7 s( 41.18%)p 0.96( 39.61%)d 0.47( 19.21%) -0.0000 -0.0002 0.1303 0.6250 0.0647 -0.0083 -0.1473 -0.3143 0.3594 0.0056 0.0620 0.3028 -0.2239 -0.0011 0.0221 0.0117 -0.0052 -0.0310 0.1962 0.0578 0.0450 -0.0544 0.0199 -0.3678 0.0608 -0.0023 0.0703 110. (0.00015) RY*( 8) C 7 s( 1.09%)p19.09( 20.75%)d71.89( 78.16%) -0.0000 -0.0003 0.0918 0.0494 -0.0031 -0.0035 -0.0371 0.0564 -0.0456 0.0037 0.0144 0.0413 0.0649 -0.0291 -0.3744 -0.2237 -0.0604 0.1166 -0.0283 -0.4549 0.0011 -0.7092 0.2304 0.0127 -0.0188 0.0114 -0.0601 111. (0.00008) RY*( 9) C 7 s( 0.08%)p99.99( 11.23%)d99.99( 88.68%) 112. (0.00009) RY*(10) C 7 s( 7.33%)p 5.88( 43.14%)d 6.76( 49.53%) 113. (0.00004) RY*(11) C 7 s( 25.59%)p 1.45( 37.17%)d 1.45( 37.24%) 114. (0.00002) RY*(12) C 7 s( 11.28%)p 5.10( 57.57%)d 2.76( 31.15%) 115. (0.00000) RY*(13) C 7 s( 22.34%)p 3.28( 73.36%)d 0.19( 4.30%) 116. (0.00001) RY*(14) C 7 s( 1.46%)p 7.60( 11.12%)d59.80( 87.42%) 117. (0.00000) RY*(15) C 7 s( 92.05%)p 0.05( 4.91%)d 0.03( 3.05%) 118. (0.00000) RY*(16) C 7 s( 0.01%)p99.99( 5.41%)d99.99( 94.58%) 119. (0.00000) RY*(17) C 7 s( 0.17%)p99.99( 84.17%)d92.29( 15.66%) 120. (0.00000) RY*(18) C 7 s( 0.03%)p99.99( 5.46%)d99.99( 94.51%) 121. (0.00000) RY*(19) C 7 s( 0.25%)p99.99( 94.19%)d22.65( 5.57%) 122. (0.00000) RY*(20) C 7 s( 9.34%)p 1.07( 9.97%)d 8.64( 80.69%) 123. (0.00000) RY*(21) C 7 s( 3.10%)p 5.15( 15.99%)d26.07( 80.90%) 124. (0.00000) RY*(22) C 7 s( 1.54%)p 4.98( 7.66%)d58.99( 90.80%) 125. (0.00257) RY*( 1) C 8 s( 8.09%)p11.03( 89.22%)d 0.33( 2.70%) -0.0000 0.0113 0.2837 0.0160 -0.0058 -0.0057 0.6815 0.0473 -0.0003 0.0241 -0.6469 0.0677 -0.0020 0.0025 -0.0426 0.0080 -0.0021 -0.0608 -0.0757 -0.0063 -0.0047 0.0014 -0.0089 0.0423 0.1060 -0.0658 0.0061 126. (0.00113) RY*( 2) C 8 s( 0.03%)p99.99( 87.45%)d99.99( 12.52%) -0.0000 -0.0000 -0.0087 0.0145 0.0017 -0.0010 -0.0297 -0.0180 0.0063 0.0005 -0.0948 0.0290 0.0020 -0.0150 0.9028 -0.2007 0.0885 0.0003 -0.0267 0.0782 0.2489 0.1753 0.1529 -0.0052 0.0266 0.0255 0.0303 127. (0.00043) RY*( 3) C 8 s( 16.87%)p 4.39( 74.12%)d 0.53( 9.02%) -0.0000 -0.0061 -0.2625 0.3148 -0.0244 -0.0220 -0.4433 -0.1328 0.3488 -0.0082 -0.5657 0.0072 0.2786 -0.0004 -0.0804 0.0181 0.0188 0.1772 -0.0977 0.0010 -0.0207 0.0199 -0.0378 -0.0667 0.0238 -0.1680 0.1172 128. (0.00029) RY*( 4) C 8 s( 46.88%)p 0.75( 35.04%)d 0.39( 18.08%) 0.0000 0.0079 0.3234 0.6034 0.0006 0.0176 0.2341 -0.2074 0.1386 -0.0008 0.2578 -0.3451 0.2132 -0.0001 0.0271 -0.0288 0.0222 0.3183 0.0714 0.0341 -0.0005 -0.0100 0.0244 -0.0291 -0.2215 0.1329 -0.0700 129. (0.00017) RY*( 5) C 8 s( 16.15%)p 4.01( 64.83%)d 1.18( 19.02%) -0.0000 0.0021 0.2270 0.3294 0.0384 -0.0017 -0.0515 -0.4191 -0.1979 0.0080 0.1333 0.6393 -0.0370 -0.0012 -0.0096 0.0527 -0.0017 -0.2315 0.0885 -0.0380 0.0187 0.0793 -0.0640 -0.0529 0.0179 -0.2762 0.1928 130. (0.00008) RY*( 6) C 8 s( 1.68%)p21.40( 35.98%)d37.07( 62.34%) 131. (0.00004) RY*( 7) C 8 s( 5.55%)p 4.00( 22.21%)d13.00( 72.23%) 132. (0.00001) RY*( 8) C 8 s( 61.72%)p 0.46( 28.43%)d 0.16( 9.85%) 133. (0.00001) RY*( 9) C 8 s( 11.86%)p 5.67( 67.22%)d 1.76( 20.92%) 134. (0.00001) RY*(10) C 8 s( 19.72%)p 3.52( 69.46%)d 0.55( 10.82%) 135. (0.00001) RY*(11) C 8 s( 0.04%)p99.99( 91.12%)d99.99( 8.84%) 136. (0.00001) RY*(12) C 8 s( 2.25%)p 9.97( 22.44%)d33.44( 75.31%) 137. (0.00001) RY*(13) C 8 s( 4.78%)p 3.81( 18.21%)d16.10( 77.01%) 138. (0.00001) RY*(14) C 8 s( 1.06%)p 2.29( 2.43%)d91.13( 96.52%) 139. (0.00000) RY*(15) C 8 s( 0.00%)p 1.00( 5.68%)d16.60( 94.32%) 140. (0.00001) RY*(16) C 8 s( 1.36%)p51.35( 70.07%)d20.94( 28.57%) 141. (0.00000) RY*(17) C 8 s( 0.13%)p18.88( 2.48%)d99.99( 97.39%) 142. (0.00000) RY*(18) C 8 s( 0.20%)p12.92( 2.61%)d99.99( 97.18%) 143. (0.00001) RY*(19) C 8 s( 1.95%)p 3.30( 6.43%)d46.93( 91.61%) 144. (0.00000) RY*(20) C 8 s( 99.64%)p 0.00( 0.20%)d 0.00( 0.17%) 145. (0.00000) RY*(21) C 8 s( 0.03%)p99.99( 99.59%)d11.48( 0.38%) 146. (0.00000) RY*(22) C 8 s( 0.00%)p 1.00( 5.21%)d18.20( 94.79%) 147. (0.00028) RY*( 1) H 9 s( 85.71%)p 0.17( 14.29%) -0.0052 0.9258 -0.0005 -0.3762 0.0367 -0.0030 148. (0.00012) RY*( 2) H 9 s( 47.73%)p 1.09( 52.27%) 0.0025 -0.0719 0.6871 -0.2443 -0.6804 -0.0001 149. (0.00012) RY*( 3) H 9 s( 0.11%)p99.99( 99.89%) 0.0003 -0.0030 0.0329 0.0037 0.0323 -0.9989 150. (0.00006) RY*( 4) H 9 s( 50.94%)p 0.96( 49.06%) 151. (0.00001) RY*( 5) H 9 s( 15.53%)p 5.44( 84.47%) 152. (0.00056) RY*( 1) H 10 s( 97.29%)p 0.03( 2.71%) -0.0033 0.9863 -0.0015 -0.0004 -0.1324 0.0980 153. (0.00014) RY*( 2) H 10 s( 31.19%)p 2.21( 68.81%) -0.0020 0.0047 0.5584 -0.6799 -0.2627 -0.3960 154. (0.00012) RY*( 3) H 10 s( 8.68%)p10.52( 91.32%) 0.0039 -0.0256 0.2935 0.6862 -0.5113 -0.4252 155. (0.00007) RY*( 4) H 10 s( 55.86%)p 0.79( 44.14%) 156. (0.00003) RY*( 5) H 10 s( 7.01%)p13.26( 92.99%) 157. (0.00057) RY*( 1) H 11 s( 96.93%)p 0.03( 3.07%) -0.0035 0.9845 -0.0003 -0.0273 -0.1253 -0.1196 158. (0.00014) RY*( 2) H 11 s( 36.33%)p 1.75( 63.67%) -0.0008 -0.0146 0.6026 -0.5961 -0.3587 0.3907 159. (0.00012) RY*( 3) H 11 s( 2.71%)p35.86( 97.29%) 0.0034 -0.0173 0.1638 0.7255 -0.5916 0.3107 160. (0.00006) RY*( 4) H 11 s( 56.48%)p 0.77( 43.52%) 161. (0.00003) RY*( 5) H 11 s( 7.58%)p12.20( 92.42%) 162. (0.00109) RY*( 1) H 12 s( 97.12%)p 0.03( 2.88%) -0.0044 0.9855 0.0043 -0.0451 0.1637 -0.0043 163. (0.00016) RY*( 2) H 12 s( 47.10%)p 1.12( 52.90%) 0.0013 -0.0661 0.6831 -0.0782 0.3746 0.6185 164. (0.00012) RY*( 3) H 12 s( 0.58%)p99.99( 99.42%) 0.0028 -0.0257 0.0717 -0.9808 -0.1203 -0.1332 165. (0.00005) RY*( 4) H 12 s( 10.81%)p 8.25( 89.19%) 166. (0.00005) RY*( 5) H 12 s( 44.42%)p 1.25( 55.58%) 167. (0.00112) RY*( 1) H 13 s( 96.76%)p 0.03( 3.24%) -0.0043 0.9836 0.0051 -0.0490 0.1699 0.0345 168. (0.00016) RY*( 2) H 13 s( 42.17%)p 1.37( 57.83%) 0.0011 -0.0811 0.6443 -0.1303 0.5218 -0.5376 169. (0.00013) RY*( 3) H 13 s( 0.08%)p99.99( 99.92%) -0.0024 0.0273 0.0074 0.9847 0.1442 -0.0939 170. (0.00005) RY*( 4) H 13 s( 43.18%)p 1.32( 56.82%) 171. (0.00004) RY*( 5) H 13 s( 17.85%)p 4.60( 82.15%) 172. (0.00092) RY*( 1) H 14 s( 97.87%)p 0.02( 2.13%) -0.0030 0.9893 0.0019 -0.0597 -0.1275 -0.0386 173. (0.00012) RY*( 2) H 14 s( 13.37%)p 6.48( 86.63%) 0.0018 -0.0455 0.3628 0.6544 -0.6614 0.0265 174. (0.00012) RY*( 3) H 14 s( 12.07%)p 7.29( 87.93%) 0.0013 -0.0451 0.3445 -0.5343 -0.3083 0.7062 175. (0.00005) RY*( 4) H 14 s( 69.25%)p 0.44( 30.75%) 176. (0.00005) RY*( 5) H 14 s( 7.47%)p12.38( 92.53%) 177. (0.00092) RY*( 1) H 15 s( 97.28%)p 0.03( 2.72%) -0.0030 0.9863 0.0020 -0.0643 -0.1451 0.0452 178. (0.00012) RY*( 2) H 15 s( 12.76%)p 6.84( 87.24%) 0.0023 -0.0365 0.3553 0.7399 -0.5700 0.0024 179. (0.00012) RY*( 3) H 15 s( 15.24%)p 5.56( 84.76%) 0.0023 -0.0546 0.3865 -0.4734 -0.3729 -0.6961 180. (0.00005) RY*( 4) H 15 s( 58.16%)p 0.72( 41.84%) 181. (0.00004) RY*( 5) H 15 s( 16.59%)p 5.03( 83.41%) 182. (0.00092) RY*( 1) H 16 s( 96.82%)p 0.03( 3.18%) -0.0035 0.9839 -0.0060 0.0822 -0.1582 -0.0036 183. (0.00011) RY*( 2) H 16 s( 69.19%)p 0.45( 30.81%) 0.0074 0.0646 0.8293 -0.5484 0.0856 -0.0000 184. (0.00011) RY*( 3) H 16 s( 0.01%)p 1.00( 99.99%) -0.0000 0.0019 0.0086 0.0126 -0.0045 0.9999 185. (0.00008) RY*( 4) H 16 s( 3.99%)p24.06( 96.01%) 186. (0.00002) RY*( 5) H 16 s( 30.01%)p 2.33( 69.99%) 187. (0.01997) BD*( 1) C 1 - C 2 ( 50.04%) 0.7074* C 1 s( 31.15%)p 2.20( 68.62%)d 0.01( 0.23%) 0.0003 0.5577 0.0206 -0.0024 -0.0000 -0.0239 0.0121 -0.0010 -0.0016 -0.8276 0.0177 0.0125 0.0008 0.0030 -0.0006 0.0002 0.0001 0.0018 -0.0011 -0.0005 0.0003 0.0001 -0.0001 -0.0419 0.0006 -0.0236 0.0005 ( 49.96%) -0.7068* C 2 s( 32.94%)p 2.03( 67.01%)d 0.00( 0.05%) 0.0000 0.5740 -0.0032 -0.0015 0.0001 -0.0025 -0.0080 -0.0014 0.0004 0.8185 0.0042 -0.0065 -0.0005 0.0001 -0.0002 0.0001 0.0001 -0.0015 -0.0021 -0.0002 -0.0007 -0.0000 -0.0001 -0.0191 0.0011 -0.0093 -0.0046 188. (0.00655) BD*( 1) C 1 - H 14 ( 36.42%) 0.6035* C 1 s( 21.82%)p 3.58( 78.04%)d 0.01( 0.14%) 0.0002 -0.4671 0.0060 -0.0009 0.0002 -0.4618 -0.0123 0.0018 0.0012 -0.3026 0.0186 -0.0042 0.0001 -0.6892 -0.0035 -0.0014 -0.0018 -0.0055 -0.0027 -0.0317 0.0003 0.0021 -0.0060 -0.0114 -0.0004 -0.0153 -0.0020 ( 63.58%) -0.7973* H 14 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0011 -0.0001 0.0093 0.0070 0.0119 189. (0.00597) BD*( 1) C 1 - H 15 ( 36.38%) 0.6032* C 1 s( 21.55%)p 3.63( 78.31%)d 0.01( 0.15%) 0.0003 -0.4641 0.0067 -0.0006 0.0003 -0.4148 -0.0117 0.0013 0.0010 -0.2968 0.0189 -0.0039 0.0002 0.7227 0.0040 0.0012 0.0017 -0.0048 -0.0024 0.0306 -0.0006 -0.0023 0.0062 -0.0094 -0.0004 -0.0196 -0.0019 ( 63.62%) -0.7976* H 15 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0010 -0.0001 0.0083 0.0067 -0.0125 190. (0.00666) BD*( 1) C 1 - H 16 ( 37.44%) 0.6119* C 1 s( 25.48%)p 2.92( 74.42%)d 0.00( 0.10%) -0.0002 0.5048 -0.0057 0.0011 0.0004 -0.7825 -0.0199 -0.0032 0.0005 0.3615 -0.0149 0.0086 -0.0002 0.0235 0.0004 0.0000 0.0000 -0.0111 -0.0052 -0.0011 -0.0004 -0.0004 0.0004 0.0230 0.0028 -0.0168 -0.0013 ( 62.56%) -0.7909* H 16 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0012 0.0005 0.0132 -0.0075 -0.0002 191. (0.01614) BD*( 1) C 2 - C 3 ( 49.70%) 0.7050* C 2 s( 33.02%)p 2.03( 66.92%)d 0.00( 0.05%) 0.0000 -0.5747 -0.0018 0.0005 0.0003 0.7107 0.0007 -0.0047 -0.0002 0.4050 -0.0015 -0.0028 0.0001 -0.0055 0.0002 0.0005 -0.0000 -0.0168 -0.0004 0.0003 0.0003 -0.0000 -0.0005 -0.0092 0.0009 0.0107 0.0078 ( 50.30%) -0.7092* C 3 s( 31.20%)p 2.20( 68.58%)d 0.01( 0.22%) -0.0004 -0.5580 -0.0239 -0.0006 0.0002 -0.7334 0.0190 0.0097 0.0019 -0.3830 0.0055 0.0076 0.0026 0.0280 -0.0024 0.0005 0.0005 -0.0345 0.0004 0.0013 0.0000 0.0000 0.0003 -0.0227 0.0012 0.0221 -0.0001 192. (0.02848) BD*( 1) C 2 - C 7 ( 50.33%) 0.7095* C 2 s( 33.99%)p 1.94( 65.96%)d 0.00( 0.05%) 0.0000 0.5830 -0.0000 0.0018 0.0002 0.7030 -0.0058 -0.0087 -0.0004 -0.4066 -0.0034 0.0036 0.0003 -0.0035 0.0004 0.0005 -0.0001 -0.0164 -0.0010 -0.0004 -0.0002 0.0002 0.0001 0.0104 0.0007 -0.0087 -0.0031 ( 49.67%) -0.7048* C 7 s( 29.72%)p 2.36( 70.09%)d 0.01( 0.19%) 0.0003 0.5450 0.0146 -0.0024 -0.0007 -0.6892 0.0119 0.0092 0.0059 0.4738 -0.0072 -0.0022 0.0030 0.0328 -0.0026 0.0003 0.0009 -0.0345 -0.0000 -0.0008 -0.0004 0.0013 -0.0004 0.0146 0.0009 -0.0221 0.0021 193. (0.00692) BD*( 1) C 3 - H 4 ( 37.57%) 0.6129* C 3 s( 25.34%)p 2.94( 74.56%)d 0.00( 0.10%) -0.0002 0.5033 -0.0058 0.0002 0.0003 0.0645 0.0233 -0.0063 -0.0004 -0.8586 -0.0095 -0.0050 -0.0003 -0.0598 -0.0004 -0.0002 -0.0003 -0.0146 0.0007 -0.0021 0.0004 0.0025 0.0010 -0.0212 -0.0058 -0.0168 -0.0010 ( 62.43%) -0.7901* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0011 0.0005 0.0000 0.0155 0.0007 194. (0.00548) BD*( 1) C 3 - H 5 ( 36.48%) 0.6040* C 3 s( 21.27%)p 3.69( 78.58%)d 0.01( 0.15%) -0.0002 0.4611 -0.0091 -0.0006 -0.0002 -0.4174 0.0118 -0.0035 -0.0001 0.1860 0.0187 -0.0019 -0.0009 0.7593 0.0047 0.0009 0.0015 -0.0065 -0.0023 -0.0114 -0.0047 0.0263 -0.0037 -0.0003 0.0012 0.0235 0.0019 ( 63.52%) -0.7970* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0007 0.0002 0.0094 -0.0034 -0.0132 195. (0.00623) BD*( 1) C 3 - H 6 ( 36.66%) 0.6055* C 3 s( 22.21%)p 3.50( 77.65%)d 0.01( 0.13%) -0.0002 0.4713 -0.0079 0.0000 -0.0000 -0.5287 0.0088 -0.0043 -0.0002 0.2816 0.0214 -0.0025 -0.0008 -0.6458 -0.0045 -0.0009 -0.0018 -0.0138 -0.0021 0.0152 0.0048 -0.0273 0.0028 -0.0004 0.0022 0.0105 0.0022 ( 63.34%) -0.7958* H 6 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0010 0.0002 0.0111 -0.0054 0.0107 196. (0.00817) BD*( 1) C 7 - C 8 ( 46.51%) 0.6819* C 7 s( 31.08%)p 2.22( 68.87%)d 0.00( 0.05%) 0.0001 -0.5571 -0.0193 0.0012 -0.0005 -0.7217 0.0151 0.0071 0.0021 -0.4067 -0.0202 0.0085 0.0002 -0.0409 0.0013 0.0006 -0.0003 -0.0173 -0.0041 -0.0006 -0.0006 -0.0020 0.0001 -0.0021 -0.0039 0.0145 -0.0010 ( 53.49%) -0.7314* C 8 s( 28.23%)p 2.54( 71.66%)d 0.00( 0.10%) -0.0002 -0.5310 -0.0172 0.0033 0.0000 0.7535 -0.0077 -0.0169 -0.0026 0.3826 -0.0197 -0.0052 0.0018 0.0403 -0.0017 -0.0006 0.0003 -0.0203 -0.0006 -0.0021 -0.0001 -0.0014 0.0002 -0.0173 0.0004 0.0180 -0.0017 197. (0.01600) BD*( 1) C 7 - H 12 ( 36.51%) 0.6042* C 7 s( 20.20%)p 3.94( 79.66%)d 0.01( 0.14%) -0.0004 0.4491 -0.0164 0.0021 0.0001 -0.0374 -0.0160 0.0027 0.0024 -0.6134 -0.0049 -0.0058 -0.0009 0.6470 0.0092 0.0042 0.0028 0.0113 -0.0018 -0.0185 0.0045 -0.0249 -0.0024 -0.0119 -0.0036 0.0097 0.0018 ( 63.49%) -0.7968* H 12 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0022 0.0000 0.0025 0.0141 -0.0101 198. (0.01524) BD*( 1) C 7 - H 13 ( 36.33%) 0.6028* C 7 s( 19.07%)p 4.24( 80.78%)d 0.01( 0.15%) -0.0004 0.4363 -0.0176 0.0021 -0.0000 -0.0229 -0.0160 0.0016 0.0022 -0.4801 -0.0004 -0.0043 -0.0006 -0.7592 -0.0089 -0.0050 -0.0027 0.0073 -0.0008 0.0210 -0.0054 0.0221 0.0020 -0.0061 -0.0032 0.0217 0.0015 ( 63.67%) -0.7979* H 13 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0020 -0.0001 0.0019 0.0121 0.0130 199. (0.00363) BD*( 1) C 8 - H 9 ( 37.96%) 0.6161* C 8 s( 23.87%)p 3.19( 76.03%)d 0.00( 0.10%) 0.0001 -0.4885 0.0013 -0.0027 -0.0002 -0.6436 0.0036 -0.0063 -0.0001 0.5864 0.0185 0.0039 0.0001 0.0435 0.0016 0.0003 0.0001 0.0246 0.0034 0.0019 0.0003 -0.0028 0.0005 0.0048 -0.0028 0.0184 -0.0023 ( 62.04%) -0.7876* H 9 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0000 -0.0003 0.0131 -0.0088 -0.0005 200. (0.00579) BD*( 1) C 8 - H 10 ( 39.09%) 0.6252* C 8 s( 23.98%)p 3.17( 75.91%)d 0.00( 0.11%) 0.0000 -0.4896 0.0059 0.0002 0.0002 -0.0948 0.0212 -0.0017 -0.0003 -0.5606 0.0008 -0.0007 0.0005 0.6598 0.0059 0.0021 0.0014 0.0002 -0.0012 -0.0033 0.0056 0.0287 -0.0001 0.0096 0.0017 -0.0131 -0.0004 ( 60.91%) -0.7805* H 10 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0008 -0.0001 0.0059 0.0102 -0.0119 201. (0.00584) BD*( 1) C 8 - H 11 ( 39.02%) 0.6247* C 8 s( 23.91%)p 3.18( 75.98%)d 0.00( 0.11%) 0.0000 -0.4889 0.0065 -0.0001 0.0000 -0.0803 0.0215 -0.0008 0.0001 -0.4397 0.0013 -0.0007 0.0005 -0.7480 -0.0052 -0.0025 -0.0014 -0.0002 -0.0001 0.0039 -0.0055 -0.0249 -0.0000 0.0050 0.0017 -0.0211 -0.0006 ( 60.98%) -0.7809* H 11 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0008 -0.0002 0.0053 0.0078 0.0134 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 89.9 269.7 -- -- -- 90.0 90.8 1.1 2. BD ( 1) C 1 - H 14 40.4 29.9 38.4 31.4 2.1 -- -- -- 3. BD ( 1) C 1 - H 15 143.4 31.8 145.1 33.6 1.9 -- -- -- 5. BD ( 1) C 2 - C 3 88.9 209.1 -- -- -- 91.9 27.6 1.7 6. BD ( 1) C 2 - C 7 91.2 328.5 90.2 329.4 1.4 87.8 144.8 3.8 8. BD ( 1) C 3 - H 5 31.8 151.6 30.8 153.7 1.5 -- -- -- 9. BD ( 1) C 3 - H 6 135.5 149.2 137.2 150.2 1.9 -- -- -- 10. BD ( 1) C 7 - C 8 87.3 28.2 87.2 30.9 2.8 92.7 206.3 1.8 11. BD ( 1) C 7 - H 12 45.8 262.7 43.4 265.6 3.2 -- -- -- 12. BD ( 1) C 7 - H 13 146.3 261.5 147.9 265.9 2.9 -- -- -- 13. BD ( 1) C 8 - H 9 92.9 317.7 92.9 316.7 1.0 -- -- -- 14. BD ( 1) C 8 - H 10 139.3 79.0 139.8 82.3 2.2 -- -- -- 15. BD ( 1) C 8 - H 11 30.8 78.0 30.3 82.3 2.2 -- -- -- 21. LP*( 1) C 2 -- -- 179.4 179.6 -- -- -- -- 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 / 44. RY*( 1) C 2 0.57 1.51 0.026 1. BD ( 1) C 1 - C 2 / 66. RY*( 1) C 3 1.73 1.46 0.045 1. BD ( 1) C 1 - C 2 /103. RY*( 1) C 7 1.71 1.55 0.046 1. BD ( 1) C 1 - C 2 /188. BD*( 1) C 1 - H 14 0.64 1.09 0.024 1. BD ( 1) C 1 - C 2 /189. BD*( 1) C 1 - H 15 0.63 1.08 0.023 1. BD ( 1) C 1 - C 2 /190. BD*( 1) C 1 - H 16 0.63 1.12 0.024 1. BD ( 1) C 1 - C 2 /193. BD*( 1) C 3 - H 4 1.65 1.11 0.038 1. BD ( 1) C 1 - C 2 /197. BD*( 1) C 7 - H 12 0.95 1.08 0.029 1. BD ( 1) C 1 - C 2 /198. BD*( 1) C 7 - H 13 0.57 1.07 0.022 2. BD ( 1) C 1 - H 14 / 21. LP*( 1) C 2 11.67 0.36 0.064 2. BD ( 1) C 1 - H 14 / 44. RY*( 1) C 2 0.82 1.30 0.030 2. BD ( 1) C 1 - H 14 /191. BD*( 1) C 2 - C 3 2.71 0.93 0.045 3. BD ( 1) C 1 - H 15 / 21. LP*( 1) C 2 12.78 0.36 0.067 3. BD ( 1) C 1 - H 15 / 44. RY*( 1) C 2 0.81 1.30 0.030 3. BD ( 1) C 1 - H 15 /191. BD*( 1) C 2 - C 3 2.51 0.93 0.044 4. BD ( 1) C 1 - H 16 / 44. RY*( 1) C 2 1.29 1.31 0.037 4. BD ( 1) C 1 - H 16 /187. BD*( 1) C 1 - C 2 0.57 0.94 0.021 4. BD ( 1) C 1 - H 16 /192. BD*( 1) C 2 - C 7 5.19 0.95 0.063 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 1.24 1.52 0.039 5. BD ( 1) C 2 - C 3 /103. RY*( 1) C 7 1.72 1.54 0.046 5. BD ( 1) C 2 - C 3 /188. BD*( 1) C 1 - H 14 0.77 1.08 0.026 5. BD ( 1) C 2 - C 3 /189. BD*( 1) C 1 - H 15 0.68 1.08 0.024 5. BD ( 1) C 2 - C 3 /192. BD*( 1) C 2 - C 7 0.51 1.15 0.022 5. BD ( 1) C 2 - C 3 /193. BD*( 1) C 3 - H 4 0.61 1.11 0.023 5. BD ( 1) C 2 - C 3 /194. BD*( 1) C 3 - H 5 0.59 1.08 0.023 5. BD ( 1) C 2 - C 3 /195. BD*( 1) C 3 - H 6 0.61 1.09 0.023 5. BD ( 1) C 2 - C 3 /196. BD*( 1) C 7 - C 8 2.43 1.11 0.046 6. BD ( 1) C 2 - C 7 / 22. RY*( 1) C 1 1.57 1.52 0.044 6. BD ( 1) C 2 - C 7 / 66. RY*( 1) C 3 1.69 1.46 0.045 6. BD ( 1) C 2 - C 7 /125. RY*( 1) C 8 0.62 1.57 0.028 6. BD ( 1) C 2 - C 7 /190. BD*( 1) C 1 - H 16 1.55 1.11 0.037 6. BD ( 1) C 2 - C 7 /195. BD*( 1) C 3 - H 6 0.78 1.09 0.026 6. BD ( 1) C 2 - C 7 /196. BD*( 1) C 7 - C 8 1.23 1.10 0.033 6. BD ( 1) C 2 - C 7 /197. BD*( 1) C 7 - H 12 0.54 1.08 0.022 6. BD ( 1) C 2 - C 7 /198. BD*( 1) C 7 - H 13 0.51 1.07 0.021 6. BD ( 1) C 2 - C 7 /199. BD*( 1) C 8 - H 9 0.52 1.15 0.022 7. BD ( 1) C 3 - H 4 / 46. RY*( 3) C 2 0.99 2.59 0.045 7. BD ( 1) C 3 - H 4 /187. BD*( 1) C 1 - C 2 5.17 0.94 0.062 8. BD ( 1) C 3 - H 5 / 21. LP*( 1) C 2 14.38 0.36 0.071 8. BD ( 1) C 3 - H 5 / 44. RY*( 1) C 2 0.71 1.30 0.028 8. BD ( 1) C 3 - H 5 /192. BD*( 1) C 2 - C 7 2.08 0.94 0.040 9. BD ( 1) C 3 - H 6 / 21. LP*( 1) C 2 9.58 0.36 0.059 9. BD ( 1) C 3 - H 6 / 44. RY*( 1) C 2 0.78 1.30 0.029 9. BD ( 1) C 3 - H 6 /192. BD*( 1) C 2 - C 7 2.90 0.94 0.047 10. BD ( 1) C 7 - C 8 / 44. RY*( 1) C 2 1.16 1.41 0.036 10. BD ( 1) C 7 - C 8 /191. BD*( 1) C 2 - C 3 3.36 1.04 0.053 10. BD ( 1) C 7 - C 8 /192. BD*( 1) C 2 - C 7 1.77 1.05 0.039 10. BD ( 1) C 7 - C 8 /197. BD*( 1) C 7 - H 12 0.73 0.98 0.024 10. BD ( 1) C 7 - C 8 /198. BD*( 1) C 7 - H 13 0.79 0.97 0.025 11. BD ( 1) C 7 - H 12 / 21. LP*( 1) C 2 10.85 0.35 0.061 11. BD ( 1) C 7 - H 12 / 45. RY*( 2) C 2 1.44 1.33 0.040 11. BD ( 1) C 7 - H 12 /187. BD*( 1) C 1 - C 2 3.46 0.92 0.051 11. BD ( 1) C 7 - H 12 /200. BD*( 1) C 8 - H 10 2.31 0.92 0.042 12. BD ( 1) C 7 - H 13 / 21. LP*( 1) C 2 16.79 0.35 0.075 12. BD ( 1) C 7 - H 13 / 45. RY*( 2) C 2 1.27 1.33 0.038 12. BD ( 1) C 7 - H 13 /126. RY*( 2) C 8 0.52 1.45 0.025 12. BD ( 1) C 7 - H 13 /187. BD*( 1) C 1 - C 2 2.57 0.91 0.044 12. BD ( 1) C 7 - H 13 /198. BD*( 1) C 7 - H 13 0.52 0.85 0.019 12. BD ( 1) C 7 - H 13 /201. BD*( 1) C 8 - H 11 2.36 0.92 0.043 13. BD ( 1) C 8 - H 9 /192. BD*( 1) C 2 - C 7 4.45 0.90 0.057 14. BD ( 1) C 8 - H 10 /104. RY*( 2) C 7 0.54 1.52 0.026 14. BD ( 1) C 8 - H 10 /197. BD*( 1) C 7 - H 12 3.18 0.84 0.046 15. BD ( 1) C 8 - H 11 /106. RY*( 4) C 7 0.52 1.81 0.028 15. BD ( 1) C 8 - H 11 /198. BD*( 1) C 7 - H 13 3.21 0.83 0.046 16. CR ( 1) C 1 / 44. RY*( 1) C 2 2.49 10.83 0.147 16. CR ( 1) C 1 /172. RY*( 1) H 14 0.55 10.92 0.069 16. CR ( 1) C 1 /177. RY*( 1) H 15 0.55 10.93 0.069 16. CR ( 1) C 1 /182. RY*( 1) H 16 0.53 11.08 0.069 16. CR ( 1) C 1 /191. BD*( 1) C 2 - C 3 0.64 10.46 0.073 16. CR ( 1) C 1 /192. BD*( 1) C 2 - C 7 0.61 10.47 0.072 17. CR ( 1) C 2 / 23. RY*( 2) C 1 0.93 11.32 0.092 17. CR ( 1) C 2 / 70. RY*( 5) C 3 0.89 10.78 0.087 17. CR ( 1) C 2 /106. RY*( 4) C 7 0.75 11.49 0.083 17. CR ( 1) C 2 /108. RY*( 6) C 7 0.64 11.64 0.077 18. CR ( 1) C 3 / 44. RY*( 1) C 2 1.53 10.83 0.115 18. CR ( 1) C 3 / 45. RY*( 2) C 2 1.04 10.87 0.095 18. CR ( 1) C 3 / 93. RY*( 1) H 5 0.58 11.06 0.071 18. CR ( 1) C 3 / 98. RY*( 1) H 6 0.57 11.04 0.071 18. CR ( 1) C 3 /187. BD*( 1) C 1 - C 2 0.63 10.46 0.073 18. CR ( 1) C 3 /192. BD*( 1) C 2 - C 7 0.65 10.47 0.074 19. CR ( 1) C 7 / 45. RY*( 2) C 2 2.12 10.89 0.136 19. CR ( 1) C 7 /127. RY*( 3) C 8 0.54 11.85 0.071 19. CR ( 1) C 7 /187. BD*( 1) C 1 - C 2 0.73 10.47 0.079 19. CR ( 1) C 7 /191. BD*( 1) C 2 - C 3 0.57 10.47 0.069 20. CR ( 1) C 8 /103. RY*( 1) C 7 0.73 10.83 0.080 20. CR ( 1) C 8 /147. RY*( 1) H 9 0.56 11.28 0.071 21. LP*( 1) C 2 /188. BD*( 1) C 1 - H 14 2.02 0.51 0.060 21. LP*( 1) C 2 /189. BD*( 1) C 1 - H 15 2.14 0.51 0.062 21. LP*( 1) C 2 /194. BD*( 1) C 3 - H 5 2.26 0.51 0.063 21. LP*( 1) C 2 /195. BD*( 1) C 3 - H 6 1.84 0.52 0.058 21. LP*( 1) C 2 /197. BD*( 1) C 7 - H 12 1.89 0.51 0.058 21. LP*( 1) C 2 /198. BD*( 1) C 7 - H 13 2.28 0.50 0.063 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11) 1. BD ( 1) C 1 - C 2 1.98345 -0.90944 66(v),103(v),193(v),197(v) 188(g),189(g),190(g),44(g) 198(v) 2. BD ( 1) C 1 - H 14 1.92093 -0.70059 21(v),191(v),44(v) 3. BD ( 1) C 1 - H 15 1.91593 -0.70001 21(v),191(v),44(v) 4. BD ( 1) C 1 - H 16 1.98594 -0.71039 192(v),44(v),187(g) 5. BD ( 1) C 2 - C 3 1.98368 -0.90608 196(v),103(v),22(v),188(v) 189(v),195(g),193(g),194(g) 192(g) 6. BD ( 1) C 2 - C 7 1.98084 -0.90433 66(v),22(v),190(v),196(g) 195(v),125(v),197(g),199(v) 198(g) 7. BD ( 1) C 3 - H 4 1.98510 -0.70951 187(v),46(v) 8. BD ( 1) C 3 - H 5 1.91266 -0.69766 21(v),192(v),44(v) 9. BD ( 1) C 3 - H 6 1.93189 -0.70083 21(v),192(v),44(v) 10. BD ( 1) C 7 - C 8 1.98830 -0.80857 191(v),192(g),44(v),198(g) 197(g) 11. BD ( 1) C 7 - H 12 1.91227 -0.68752 21(v),187(v),200(v),45(v) 12. BD ( 1) C 7 - H 13 1.88913 -0.68354 21(v),187(v),201(v),45(v) 126(v),198(g) 13. BD ( 1) C 8 - H 9 1.98435 -0.66020 192(v) 14. BD ( 1) C 8 - H 10 1.98547 -0.66824 197(v),104(v) 15. BD ( 1) C 8 - H 11 1.98445 -0.66732 198(v),106(v) 16. CR ( 1) C 1 1.99912 -10.23039 44(v),191(v),192(v),177(v) 172(v),182(v) 17. CR ( 1) C 2 1.99921 -10.34442 23(v),70(v),106(v),108(v) 18. CR ( 1) C 3 1.99913 -10.23010 44(v),45(v),192(v),187(v) 93(v),98(v) 19. CR ( 1) C 7 1.99904 -10.24034 45(v),187(v),191(v),127(v) 20. CR ( 1) C 8 1.99935 -10.19415 103(v),147(v) 21. LP*( 1) C 2 0.44889 -0.33631 194(v),198(v),189(v),188(v) 197(v),195(v) 22. RY*( 1) C 1 0.00448 0.61769 23. RY*( 2) C 1 0.00076 0.97071 24. RY*( 3) C 1 0.00040 0.45849 25. RY*( 4) C 1 0.00028 0.36709 26. RY*( 5) C 1 0.00020 1.16636 27. RY*( 6) C 1 0.00019 1.15946 28. RY*( 7) C 1 0.00016 1.02753 29. RY*( 8) C 1 0.00009 0.87976 30. RY*( 9) C 1 0.00006 1.57714 31. RY*( 10) C 1 0.00003 0.87854 32. RY*( 11) C 1 0.00000 22.21033 33. RY*( 12) C 1 0.00000 2.98204 34. RY*( 13) C 1 0.00001 1.06358 35. RY*( 14) C 1 0.00000 3.23837 36. RY*( 15) C 1 0.00001 1.50085 37. RY*( 16) C 1 0.00000 3.29548 38. RY*( 17) C 1 0.00000 1.29323 39. RY*( 18) C 1 0.00000 1.71232 40. RY*( 19) C 1 0.00001 2.81988 41. RY*( 20) C 1 0.00000 3.09573 42. RY*( 21) C 1 0.00001 0.94106 43. RY*( 22) C 1 0.00000 3.24517 44. RY*( 1) C 2 0.00470 0.60123 45. RY*( 2) C 2 0.00403 0.64475 46. RY*( 3) C 2 0.00147 1.88258 47. RY*( 4) C 2 0.00110 1.85413 48. RY*( 5) C 2 0.00060 1.46256 49. RY*( 6) C 2 0.00043 1.58984 50. RY*( 7) C 2 0.00036 2.33490 51. RY*( 8) C 2 0.00028 1.57083 52. RY*( 9) C 2 0.00019 1.43159 53. RY*( 10) C 2 0.00012 1.13305 54. RY*( 11) C 2 0.00008 2.25344 55. RY*( 12) C 2 0.00007 2.42857 56. RY*( 13) C 2 0.00002 5.16338 57. RY*( 14) C 2 0.00001 1.53903 58. RY*( 15) C 2 0.00000 2.62436 59. RY*( 16) C 2 0.00000 1.69540 60. RY*( 17) C 2 0.00000 17.36429 61. RY*( 18) C 2 0.00000 0.85227 62. RY*( 19) C 2 0.00000 0.79938 63. RY*( 20) C 2 0.00000 2.40721 64. RY*( 21) C 2 0.00000 3.39975 65. RY*( 22) C 2 0.00000 2.67681 66. RY*( 1) C 3 0.00539 0.55447 67. RY*( 2) C 3 0.00040 0.69157 68. RY*( 3) C 3 0.00034 0.43550 69. RY*( 4) C 3 0.00026 1.73073 70. RY*( 5) C 3 0.00024 0.43402 71. RY*( 6) C 3 0.00019 1.15509 72. RY*( 7) C 3 0.00010 0.57008 73. RY*( 8) C 3 0.00008 1.18020 74. RY*( 9) C 3 0.00005 1.15171 75. RY*( 10) C 3 0.00003 0.78056 76. RY*( 11) C 3 0.00000 0.44267 77. RY*( 12) C 3 0.00000 2.98117 78. RY*( 13) C 3 0.00000 22.93523 79. RY*( 14) C 3 0.00000 3.17889 80. RY*( 15) C 3 0.00000 0.38983 81. RY*( 16) C 3 0.00000 2.72360 82. RY*( 17) C 3 0.00000 2.83870 83. RY*( 18) C 3 0.00000 3.20777 84. RY*( 19) C 3 0.00001 1.74840 85. RY*( 20) C 3 0.00000 3.25238 86. RY*( 21) C 3 0.00000 1.01340 87. RY*( 22) C 3 0.00000 3.09526 88. RY*( 1) H 4 0.00090 0.74683 89. RY*( 2) H 4 0.00011 2.15504 90. RY*( 3) H 4 0.00011 1.75930 91. RY*( 4) H 4 0.00007 2.01194 92. RY*( 5) H 4 0.00003 2.12423 93. RY*( 1) H 5 0.00096 0.82722 94. RY*( 2) H 5 0.00012 1.93438 95. RY*( 3) H 5 0.00010 1.85664 96. RY*( 4) H 5 0.00005 2.00182 97. RY*( 5) H 5 0.00003 2.02603 98. RY*( 1) H 6 0.00100 0.80965 99. RY*( 2) H 6 0.00013 1.90751 100. RY*( 3) H 6 0.00010 1.94637 101. RY*( 4) H 6 0.00006 1.98066 102. RY*( 5) H 6 0.00003 2.04735 103. RY*( 1) C 7 0.00488 0.63761 104. RY*( 2) C 7 0.00115 0.85313 105. RY*( 3) C 7 0.00093 1.19045 106. RY*( 4) C 7 0.00065 1.14238 107. RY*( 5) C 7 0.00043 1.03351 108. RY*( 6) C 7 0.00025 1.29792 109. RY*( 7) C 7 0.00015 1.46429 110. RY*( 8) C 7 0.00015 0.94850 111. RY*( 9) C 7 0.00008 2.33766 112. RY*( 10) C 7 0.00009 2.18609 113. RY*( 11) C 7 0.00004 0.90117 114. RY*( 12) C 7 0.00002 2.04293 115. RY*( 13) C 7 0.00000 2.78885 116. RY*( 14) C 7 0.00001 2.85499 117. RY*( 15) C 7 0.00000 21.10793 118. RY*( 16) C 7 0.00000 1.42404 119. RY*( 17) C 7 0.00000 0.39270 120. RY*( 18) C 7 0.00000 3.20869 121. RY*( 19) C 7 0.00000 2.93074 122. RY*( 20) C 7 0.00000 2.78279 123. RY*( 21) C 7 0.00000 1.39546 124. RY*( 22) C 7 0.00000 2.95081 125. RY*( 1) C 8 0.00257 0.66148 126. RY*( 2) C 8 0.00113 0.76669 127. RY*( 3) C 8 0.00043 1.61196 128. RY*( 4) C 8 0.00029 0.99117 129. RY*( 5) C 8 0.00017 0.43524 130. RY*( 6) C 8 0.00008 1.29166 131. RY*( 7) C 8 0.00004 1.63218 132. RY*( 8) C 8 0.00001 0.55954 133. RY*( 9) C 8 0.00001 2.09079 134. RY*( 10) C 8 0.00001 0.41356 135. RY*( 11) C 8 0.00001 0.12374 136. RY*( 12) C 8 0.00001 2.09686 137. RY*( 13) C 8 0.00001 1.37189 138. RY*( 14) C 8 0.00001 2.97769 139. RY*( 15) C 8 0.00000 2.87683 140. RY*( 16) C 8 0.00001 1.59402 141. RY*( 17) C 8 0.00000 1.55168 142. RY*( 18) C 8 0.00000 2.87665 143. RY*( 19) C 8 0.00001 1.70121 144. RY*( 20) C 8 0.00000 22.88892 145. RY*( 21) C 8 0.00000 3.06774 146. RY*( 22) C 8 0.00000 3.31787 147. RY*( 1) H 9 0.00028 1.08763 148. RY*( 2) H 9 0.00012 1.84763 149. RY*( 3) H 9 0.00012 1.79930 150. RY*( 4) H 9 0.00006 1.97498 151. RY*( 5) H 9 0.00001 2.19113 152. RY*( 1) H 10 0.00056 0.67116 153. RY*( 2) H 10 0.00014 1.90767 154. RY*( 3) H 10 0.00012 1.85086 155. RY*( 4) H 10 0.00007 2.07296 156. RY*( 5) H 10 0.00003 2.40354 157. RY*( 1) H 11 0.00057 0.70018 158. RY*( 2) H 11 0.00014 1.89787 159. RY*( 3) H 11 0.00012 1.84640 160. RY*( 4) H 11 0.00006 2.07847 161. RY*( 5) H 11 0.00003 2.39601 162. RY*( 1) H 12 0.00109 0.82477 163. RY*( 2) H 12 0.00016 1.84399 164. RY*( 3) H 12 0.00012 1.99506 165. RY*( 4) H 12 0.00005 2.51385 166. RY*( 5) H 12 0.00005 1.87350 167. RY*( 1) H 13 0.00112 0.83027 168. RY*( 2) H 13 0.00016 1.81444 169. RY*( 3) H 13 0.00013 1.97501 170. RY*( 4) H 13 0.00005 2.20011 171. RY*( 5) H 13 0.00004 2.18739 172. RY*( 1) H 14 0.00092 0.68918 173. RY*( 2) H 14 0.00012 1.85911 174. RY*( 3) H 14 0.00012 1.80863 175. RY*( 4) H 14 0.00005 2.02283 176. RY*( 5) H 14 0.00005 2.36748 177. RY*( 1) H 15 0.00092 0.70049 178. RY*( 2) H 15 0.00012 1.86671 179. RY*( 3) H 15 0.00012 1.84532 180. RY*( 4) H 15 0.00005 2.14226 181. RY*( 5) H 15 0.00004 2.21627 182. RY*( 1) H 16 0.00092 0.84851 183. RY*( 2) H 16 0.00011 2.20480 184. RY*( 3) H 16 0.00011 1.76900 185. RY*( 4) H 16 0.00008 2.00244 186. RY*( 5) H 16 0.00002 2.04257 187. BD*( 1) C 1 - C 2 0.01997 0.23033 188. BD*( 1) C 1 - H 14 0.00655 0.17827 189. BD*( 1) C 1 - H 15 0.00597 0.17544 190. BD*( 1) C 1 - H 16 0.00666 0.20746 191. BD*( 1) C 2 - C 3 0.01614 0.22798 192. BD*( 1) C 2 - C 7 0.02848 0.24011 193. BD*( 1) C 3 - H 4 0.00692 0.20391 194. BD*( 1) C 3 - H 5 0.00548 0.17253 195. BD*( 1) C 3 - H 6 0.00623 0.18185 196. BD*( 1) C 7 - C 8 0.00817 0.20003 197. BD*( 1) C 7 - H 12 0.01600 0.17483 198. BD*( 1) C 7 - H 13 0.01524 0.16264 199. BD*( 1) C 8 - H 9 0.00363 0.25028 200. BD*( 1) C 8 - H 10 0.00579 0.23636 201. BD*( 1) C 8 - H 11 0.00584 0.23571 ------------------------------- Total Lewis 39.34024 ( 98.3506%) Valence non-Lewis 0.60596 ( 1.5149%) Rydberg non-Lewis 0.05380 ( 0.1345%) ------------------------------- Total unit 1 40.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-311+G(2d,p)\C5H11(1+)\BESSELMAN\25-De c-2021\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Co nnectivity\\C5H11(+1) UW-Bootcamp tert-butyl cation\\1,1\C\C,1,1.45909 1738\C,2,1.46294819,1,119.4234835\H,3,1.087449821,2,114.4701292,1,176. 1667312,0\H,3,1.102167709,2,107.4140897,1,-61.71255585,0\H,3,1.0978905 44,2,109.7244387,1,50.42925547,0\C,2,1.461995375,1,121.202063,3,179.79 95589,0\C,7,1.521936256,2,120.1718054,1,4.55560192,0\H,8,1.089303449,7 ,109.3674427,2,-178.9474075,0\H,8,1.091024066,7,112.1102086,2,-59.8608 1162,0\H,8,1.091425119,7,111.6951239,2,62.20391548,0\H,7,1.103540293,8 ,112.549733,9,54.73856934,0\H,7,1.108720945,8,111.6958184,9,-57.378028 ,0\H,1,1.099746194,2,109.003471,3,125.0409207,0\H,1,1.100846406,2,108. 5341857,3,-123.3409189,0\H,1,1.08672765,2,114.3617242,3,0.35434833,0\\ Version=ES64L-G16RevC.01\State=1-A\HF=-196.9296034\RMSD=9.586e-09\Dipo le=0.6481623,0.0313283,0.0079559\Quadrupole=3.0515265,-3.4135453,0.362 0188,-0.0359728,-0.1403104,-0.0018089\PG=C01 [X(C5H11)]\\@ The archive entry for this job was punched. KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 4 minutes 47.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 24.4 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 09:47:15 2021.