Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/422295/Gau-881505.inp" -scrdir="/scratch/webmo-1704971/422295/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 881506. 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 24-Oct-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------------------- C8H12 anti-bredt olefin ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 C 4 B5 3 A4 2 D3 0 C 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 C 7 B8 1 A7 2 D6 0 C 3 B9 2 A8 1 D7 0 H 10 B10 3 A9 2 D8 0 H 10 B11 3 A10 2 D9 0 H 9 B12 7 A11 1 D10 0 H 9 B13 7 A12 1 D11 0 H 6 B14 7 A13 1 D12 0 H 6 B15 7 A14 1 D13 0 H 2 B16 1 A15 7 D14 0 H 2 B17 1 A16 7 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.6128 B2 1.50706 B3 1.35618 B4 1.08961 B5 1.51444 B6 1.5664 B7 1.09377 B8 1.52806 B9 1.50847 B10 1.09187 B11 1.09031 B12 1.0932 B13 1.0926 B14 1.09446 B15 1.09152 B16 1.0933 B17 1.09102 B18 1.09321 B19 1.09371 A1 98.64664 A2 110.12875 A3 116.69854 A4 111.09769 A5 112.21364 A6 109.71556 A7 106.33806 A8 112.36845 A9 111.33899 A10 110.10344 A11 111.73068 A12 110.63004 A13 108.52397 A14 112.75073 A15 112.09464 A16 109.02903 A17 108.16969 A18 110.35403 D1 -58.16949 D2 -41.00687 D3 92.78554 D4 -12.46293 D5 -176.28064 D6 -55.06501 D7 73.99656 D8 59.54494 D9 178.64668 D10 -170.58408 D11 -50.63096 D12 -158.8399 D13 82.53854 D14 108.04601 D15 -131.54661 D16 109.2672 D17 -133.43769 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 1.612804 3 6 0 1.489935 0.000000 1.839376 4 6 0 2.052299 -1.081851 1.245600 5 1 0 1.511883 -2.024022 1.332251 6 6 0 2.520473 -0.752334 -0.156451 7 6 0 1.415967 0.312951 -0.592193 8 1 0 1.355804 0.368059 -1.682918 9 6 0 1.855088 1.641136 0.022679 10 6 0 2.115293 1.340903 1.545468 11 1 0 1.690163 2.124352 2.176056 12 1 0 3.186832 1.306253 1.743913 13 1 0 2.759924 2.028043 -0.453409 14 1 0 1.072439 2.395102 -0.090334 15 1 0 3.508308 -0.294685 -0.268617 16 1 0 2.508284 -1.650637 -0.776386 17 1 0 -0.514277 0.872758 2.024034 18 1 0 -0.501348 -0.901348 1.968527 19 1 0 -0.342743 -0.980520 -0.340897 20 1 0 -0.705041 0.744578 -0.380413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.612804 0.000000 3 C 2.367110 1.507064 0.000000 4 C 2.633220 2.348866 1.356181 0.000000 5 H 2.856107 2.541882 2.086702 1.089607 0.000000 6 C 2.635008 3.170024 2.368828 1.514436 2.202426 7 C 1.566395 2.639112 2.452741 2.393298 3.028883 8 H 2.192233 3.582660 3.544011 3.341191 3.851968 9 C 2.476932 2.943328 2.475289 2.991503 3.907193 10 C 2.942950 2.505398 1.508468 2.442054 3.425242 11 H 3.479187 2.772503 2.160165 3.358069 4.237074 12 H 3.860496 3.446649 2.143565 2.690451 3.750421 13 H 3.454811 3.999922 3.314015 3.613697 4.600589 14 H 2.625795 3.128469 3.103965 3.851499 4.663209 15 H 3.530895 3.991843 2.933310 2.243312 3.088543 16 H 3.101430 3.837229 3.256356 2.149388 2.361903 17 H 2.263383 1.093297 2.193780 3.318700 3.602114 18 H 2.222358 1.091016 2.189592 2.660134 2.391305 19 H 1.093208 2.212655 3.012262 2.874624 2.707020 20 H 1.093706 2.241516 3.209327 3.685469 3.938669 6 7 8 9 10 6 C 0.000000 7 C 1.595192 0.000000 8 H 2.223024 1.093772 0.000000 9 C 2.490688 1.528061 2.186108 0.000000 10 C 2.728065 2.472920 3.456258 1.573764 0.000000 11 H 3.795435 3.319572 4.253003 2.213082 1.091865 12 H 2.879792 3.095158 3.997004 2.201894 1.090311 13 H 2.806425 2.183351 2.497758 1.093199 2.209801 14 H 3.465188 2.169153 2.593361 1.092600 2.207879 15 H 1.094460 2.202683 2.659464 2.562302 2.811857 16 H 1.091520 2.254499 2.495024 3.449775 3.807199 17 H 4.074942 3.299071 4.182513 3.195265 2.713452 18 H 3.697179 3.421681 4.288759 3.975341 3.471811 19 H 2.878210 2.197562 2.550440 3.440310 3.871604 20 H 3.562983 2.174817 2.466854 2.742364 3.466829 11 12 13 14 15 11 H 0.000000 12 H 1.759560 0.000000 13 H 2.840378 2.351905 0.000000 14 H 2.364617 3.003450 1.764698 0.000000 15 H 3.890220 2.591646 2.447303 3.633207 0.000000 16 H 4.861767 3.944051 3.701396 4.347450 1.759683 17 H 2.539518 3.736923 4.265302 3.050533 4.774972 18 H 3.741743 4.304256 5.008293 4.193124 4.631435 19 H 4.484193 4.694004 4.323269 3.668834 3.912312 20 H 3.765144 4.469331 3.695753 2.442910 4.341068 16 17 18 19 20 16 H 0.000000 17 H 4.831745 0.000000 18 H 4.141723 1.775021 0.000000 19 H 2.960923 3.009479 2.316217 0.000000 20 H 4.027321 2.415406 2.875427 1.763175 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 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 -0.868018 0.244255 1.269332 2 6 0 -1.673115 -0.403941 0.031270 3 6 0 -0.605128 -0.277621 -1.024517 4 6 0 -0.241443 1.021044 -1.167438 5 1 0 -1.042738 1.759079 -1.145648 6 6 0 0.944867 1.354966 -0.287278 7 6 0 0.659550 0.405947 0.962759 8 1 0 1.175618 0.785721 1.849202 9 6 0 1.165411 -0.977763 0.557270 10 6 0 0.506471 -1.280412 -0.839489 11 1 0 0.128793 -2.304099 -0.879389 12 1 0 1.244709 -1.172509 -1.634561 13 1 0 2.255715 -1.004164 0.482272 14 1 0 0.865206 -1.728102 1.292555 15 1 0 1.944050 1.130463 -0.673379 16 1 0 0.930374 2.414394 -0.024945 17 1 0 -1.980713 -1.433207 0.234473 18 1 0 -2.563475 0.194749 -0.166581 19 1 0 -1.312604 1.217631 1.492906 20 1 0 -0.976503 -0.378806 2.161644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7082349 2.5129548 2.4315703 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 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 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 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 **** 10 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 **** 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 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 391.9808267473 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 288 RedAO= T EigKep= 5.52D-06 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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) = -312.067598199 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0048 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18083 -10.17986 -10.17789 -10.17511 -10.16931 Alpha occ. eigenvalues -- -10.16914 -10.16505 -10.15727 -0.87390 -0.75641 Alpha occ. eigenvalues -- -0.73961 -0.73774 -0.61599 -0.61407 -0.57296 Alpha occ. eigenvalues -- -0.50528 -0.48748 -0.47043 -0.45794 -0.40669 Alpha occ. eigenvalues -- -0.40556 -0.38801 -0.38515 -0.36519 -0.35425 Alpha occ. eigenvalues -- -0.34725 -0.33577 -0.31417 -0.29849 -0.20629 Alpha virt. eigenvalues -- -0.04203 0.00036 0.01941 0.01974 0.02414 Alpha virt. eigenvalues -- 0.04037 0.04159 0.04312 0.05071 0.05577 Alpha virt. eigenvalues -- 0.06930 0.08837 0.09143 0.09448 0.09904 Alpha virt. eigenvalues -- 0.10142 0.10455 0.12215 0.12965 0.13681 Alpha virt. eigenvalues -- 0.13950 0.14248 0.14642 0.15048 0.15355 Alpha virt. eigenvalues -- 0.16086 0.16755 0.17484 0.18064 0.18533 Alpha virt. eigenvalues -- 0.19184 0.19397 0.20914 0.21114 0.21359 Alpha virt. eigenvalues -- 0.21539 0.22665 0.23442 0.23693 0.24581 Alpha virt. eigenvalues -- 0.25044 0.26035 0.26678 0.27453 0.28836 Alpha virt. eigenvalues -- 0.29615 0.31135 0.31502 0.33186 0.33376 Alpha virt. eigenvalues -- 0.34652 0.35518 0.37659 0.38100 0.40349 Alpha virt. eigenvalues -- 0.42347 0.43906 0.45270 0.46635 0.47564 Alpha virt. eigenvalues -- 0.48134 0.49536 0.51229 0.52405 0.53540 Alpha virt. eigenvalues -- 0.54742 0.55975 0.56582 0.58114 0.58740 Alpha virt. eigenvalues -- 0.60423 0.61862 0.63762 0.64111 0.64906 Alpha virt. eigenvalues -- 0.65093 0.65367 0.66344 0.66859 0.67611 Alpha virt. eigenvalues -- 0.68166 0.68405 0.69538 0.70999 0.71131 Alpha virt. eigenvalues -- 0.71967 0.73415 0.73768 0.74837 0.75526 Alpha virt. eigenvalues -- 0.77068 0.79246 0.83685 0.86761 0.87840 Alpha virt. eigenvalues -- 0.90440 0.92714 0.93947 0.97056 0.99263 Alpha virt. eigenvalues -- 1.01041 1.02077 1.05665 1.07230 1.08498 Alpha virt. eigenvalues -- 1.12901 1.14119 1.17008 1.17784 1.19428 Alpha virt. eigenvalues -- 1.21120 1.23706 1.24121 1.24939 1.26344 Alpha virt. eigenvalues -- 1.27939 1.30069 1.31747 1.33221 1.33816 Alpha virt. eigenvalues -- 1.34967 1.36763 1.37799 1.39707 1.40479 Alpha virt. eigenvalues -- 1.41332 1.43181 1.43948 1.44593 1.46391 Alpha virt. eigenvalues -- 1.48653 1.50261 1.51083 1.52229 1.56733 Alpha virt. eigenvalues -- 1.63318 1.67897 1.73186 1.74504 1.76439 Alpha virt. eigenvalues -- 1.78751 1.83539 1.85155 1.89336 1.90492 Alpha virt. eigenvalues -- 1.92049 1.93152 1.96567 1.99845 2.01460 Alpha virt. eigenvalues -- 2.03667 2.08721 2.12389 2.15325 2.19914 Alpha virt. eigenvalues -- 2.21452 2.23829 2.24993 2.26879 2.28699 Alpha virt. eigenvalues -- 2.32015 2.34488 2.36395 2.37808 2.38226 Alpha virt. eigenvalues -- 2.39996 2.42777 2.44368 2.50510 2.51216 Alpha virt. eigenvalues -- 2.55360 2.59163 2.62527 2.62928 2.73750 Alpha virt. eigenvalues -- 2.74948 2.75312 2.77667 2.80421 2.82172 Alpha virt. eigenvalues -- 2.84035 2.86837 2.88534 2.90076 2.90510 Alpha virt. eigenvalues -- 2.91957 2.94674 2.96072 2.99869 3.05601 Alpha virt. eigenvalues -- 3.08223 3.11784 3.18586 3.22642 3.25505 Alpha virt. eigenvalues -- 3.30344 3.31488 3.35652 3.36425 3.39646 Alpha virt. eigenvalues -- 3.40720 3.42613 3.45336 3.46341 3.48556 Alpha virt. eigenvalues -- 3.49027 3.51716 3.53519 3.54431 3.56938 Alpha virt. eigenvalues -- 3.57619 3.58870 3.59432 3.61449 3.64042 Alpha virt. eigenvalues -- 3.64685 3.67059 3.67462 3.68229 3.68670 Alpha virt. eigenvalues -- 3.71568 3.73278 3.74155 3.75328 3.77835 Alpha virt. eigenvalues -- 3.78329 3.81195 3.84456 3.84757 3.90946 Alpha virt. eigenvalues -- 3.92320 3.96064 4.01329 4.03708 4.03902 Alpha virt. eigenvalues -- 4.04961 4.21089 4.24776 4.25926 4.27908 Alpha virt. eigenvalues -- 4.31259 4.33192 4.36939 4.39845 4.41418 Alpha virt. eigenvalues -- 4.43298 4.52699 4.63790 4.68970 4.90550 Alpha virt. eigenvalues -- 23.80192 23.86182 23.95987 23.98909 24.02924 Alpha virt. eigenvalues -- 24.05328 24.10781 24.27576 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18083 -10.17986 -10.17789 -10.17511 -10.16931 1 1 C 1S 0.00949 0.00854 -0.00108 0.56287 0.00046 2 2S 0.00774 0.00698 -0.00088 0.46298 0.00041 3 2PX 0.00017 -0.00017 0.00005 -0.00001 0.00002 4 2PY 0.00002 -0.00009 0.00006 -0.00009 -0.00011 5 2PZ -0.00008 -0.00014 -0.00008 -0.00023 -0.00004 6 3S 0.00023 0.00026 -0.00014 0.02169 -0.00062 7 3PX 0.00052 -0.00006 -0.00044 0.00010 -0.00032 8 3PY 0.00011 -0.00005 -0.00042 0.00039 0.00076 9 3PZ 0.00030 -0.00011 0.00047 0.00098 0.00026 10 4S 0.02006 0.01027 -0.00142 -0.02180 0.00351 11 4PX 0.00369 -0.00059 -0.00207 -0.00427 0.00094 12 4PY -0.00041 -0.00274 -0.00056 0.00301 -0.00233 13 4PZ -0.00539 -0.00225 0.00004 0.00796 -0.00114 14 5S 0.00927 0.03818 -0.01118 -0.02972 0.00801 15 5PX 0.00385 0.00133 -0.00280 -0.00291 0.00135 16 5PY 0.00098 -0.00273 -0.00030 0.00106 -0.00125 17 5PZ -0.00061 -0.00753 0.00126 0.00322 -0.00137 18 6D 0 0.00001 0.00007 -0.00000 0.00013 0.00007 19 6D+1 0.00003 0.00013 0.00004 -0.00023 0.00010 20 6D-1 0.00006 0.00005 0.00008 0.00001 -0.00007 21 6D+2 0.00010 0.00001 -0.00006 -0.00008 0.00004 22 6D-2 -0.00001 0.00008 0.00002 -0.00016 0.00008 23 7D 0 0.00008 0.00004 0.00055 -0.00047 -0.00094 24 7D+1 -0.00066 -0.00087 0.00040 -0.00011 -0.00049 25 7D-1 -0.00087 -0.00045 -0.00093 -0.00162 0.00071 26 7D+2 -0.00146 -0.00028 -0.00006 -0.00177 -0.00072 27 7D-2 -0.00071 -0.00072 -0.00024 -0.00112 -0.00099 28 2 C 1S -0.00059 0.56291 -0.00231 -0.00854 -0.00020 29 2S -0.00048 0.46303 -0.00200 -0.00708 -0.00021 30 2PX 0.00008 0.00030 -0.00005 0.00014 -0.00000 31 2PY -0.00004 0.00014 -0.00004 0.00004 -0.00002 32 2PZ -0.00003 0.00009 0.00003 0.00016 0.00003 33 3S 0.00060 0.02131 0.00116 -0.00030 0.00051 34 3PX -0.00040 -0.00076 0.00068 -0.00025 0.00017 35 3PY 0.00040 -0.00031 0.00041 0.00039 0.00011 36 3PZ 0.00035 -0.00060 -0.00033 0.00036 -0.00008 37 4S -0.01256 -0.01829 -0.00335 0.00990 -0.00178 38 4PX -0.00478 -0.00849 -0.00139 0.00215 -0.00183 39 4PY -0.00007 -0.00251 -0.00251 -0.00036 0.00079 40 4PZ -0.00093 -0.00172 0.00013 0.00198 -0.00150 41 5S -0.00341 -0.05018 -0.00717 0.01355 0.00127 42 5PX -0.00072 -0.00833 -0.00135 0.00287 -0.00008 43 5PY 0.00048 -0.00250 -0.00103 0.00039 0.00019 44 5PZ 0.00274 -0.00049 0.00097 0.00142 -0.00104 45 6D 0 0.00002 -0.00044 0.00000 0.00002 0.00000 46 6D+1 0.00007 -0.00007 -0.00004 0.00014 0.00002 47 6D-1 0.00002 -0.00016 -0.00003 0.00007 0.00003 48 6D+2 -0.00006 0.00017 0.00003 -0.00002 0.00000 49 6D-2 0.00000 0.00008 0.00011 0.00012 -0.00002 50 7D 0 0.00067 -0.00081 0.00053 -0.00020 0.00016 51 7D+1 -0.00004 0.00012 0.00009 -0.00021 -0.00030 52 7D-1 0.00028 -0.00088 0.00014 -0.00053 0.00018 53 7D+2 0.00070 -0.00139 0.00024 -0.00003 -0.00028 54 7D-2 -0.00036 -0.00147 -0.00066 -0.00079 0.00025 55 3 C 1S -0.00106 0.00676 -0.00019 -0.00033 0.00087 56 2S -0.00061 0.00553 -0.00010 -0.00023 0.00075 57 2PX -0.00004 -0.00033 -0.00001 0.00003 -0.00002 58 2PY -0.00006 -0.00012 -0.00001 -0.00001 -0.00002 59 2PZ -0.00004 0.00025 0.00001 -0.00011 -0.00003 60 3S -0.00367 0.00112 -0.00050 -0.00035 -0.00014 61 3PX -0.00007 0.00018 -0.00040 -0.00001 -0.00010 62 3PY 0.00035 0.00023 -0.00051 0.00000 0.00040 63 3PZ -0.00047 -0.00014 0.00002 0.00002 -0.00004 64 4S 0.02370 0.00038 -0.00577 -0.00052 0.00125 65 4PX 0.00547 -0.00067 -0.00203 0.00182 0.00264 66 4PY 0.00335 0.00073 0.00038 -0.00095 0.00148 67 4PZ 0.00773 0.00176 0.00031 0.00237 0.00111 68 5S 0.05063 0.02580 -0.02594 0.01235 0.01336 69 5PX 0.00382 -0.00489 -0.00679 0.00304 0.00327 70 5PY 0.00284 0.00282 -0.00102 -0.00025 0.00459 71 5PZ 0.00598 0.00751 -0.00087 0.00214 -0.00016 72 6D 0 -0.00007 0.00006 0.00006 -0.00018 -0.00007 73 6D+1 -0.00008 -0.00013 -0.00012 -0.00004 -0.00012 74 6D-1 -0.00002 -0.00001 -0.00000 -0.00004 0.00001 75 6D+2 -0.00004 0.00005 0.00012 -0.00000 -0.00009 76 6D-2 -0.00001 -0.00004 -0.00009 -0.00006 0.00007 77 7D 0 0.00022 -0.00044 0.00002 0.00135 0.00046 78 7D+1 0.00008 0.00176 0.00093 0.00046 0.00074 79 7D-1 -0.00036 0.00028 0.00005 0.00018 0.00022 80 7D+2 -0.00014 -0.00121 -0.00073 0.00005 0.00050 81 7D-2 0.00014 0.00009 -0.00006 0.00023 0.00019 82 4 C 1S -0.00004 0.00002 0.00331 -0.00010 0.00039 83 2S 0.00003 0.00007 0.00271 -0.00007 0.00022 84 2PX -0.00008 0.00006 0.00033 0.00001 -0.00001 85 2PY 0.00000 0.00001 0.00019 0.00003 -0.00003 86 2PZ -0.00005 -0.00001 0.00017 0.00007 0.00007 87 3S -0.00002 -0.00083 0.00012 -0.00033 0.00154 88 3PX 0.00056 0.00015 -0.00030 -0.00013 0.00031 89 3PY 0.00029 0.00054 -0.00015 -0.00015 -0.00017 90 3PZ -0.00005 -0.00001 -0.00011 -0.00046 0.00000 91 4S -0.01616 0.00323 0.01046 0.00351 -0.00657 92 4PX -0.00035 -0.00118 -0.00027 -0.00152 -0.00265 93 4PY 0.00117 -0.00066 -0.00189 0.00084 0.00333 94 4PZ -0.00263 0.00117 0.00302 0.00198 -0.00233 95 5S -0.01861 -0.00133 0.03741 0.00543 -0.02217 96 5PX 0.00101 0.00144 0.00400 0.00013 -0.00116 97 5PY 0.00429 0.00065 -0.00296 0.00004 0.00454 98 5PZ -0.00109 -0.00045 0.00565 0.00189 -0.00148 99 6D 0 -0.00007 0.00004 0.00003 -0.00013 0.00001 100 6D+1 0.00000 0.00014 0.00009 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271 18 H 1S -0.00081 -0.00209 0.00002 0.00001 0.00000 272 2S -0.00674 -0.00909 0.00025 0.00000 0.00001 273 3S -0.00929 -0.00486 0.00014 -0.00024 -0.00001 274 4PX -0.00019 -0.00016 -0.00000 0.00000 0.00000 275 4PY 0.00044 0.00008 0.00001 0.00005 0.00000 276 4PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 277 19 H 1S 0.00000 0.00025 0.00000 0.00000 -0.00000 278 2S 0.00014 0.00167 0.00000 0.00000 -0.00000 279 3S 0.00148 0.00292 0.00001 0.00004 -0.00001 280 4PX -0.00000 -0.00001 0.00000 -0.00000 0.00000 281 4PY 0.00000 0.00003 0.00000 0.00000 0.00000 282 4PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 283 20 H 1S -0.00005 -0.00042 -0.00000 -0.00000 -0.00000 284 2S -0.00104 -0.00252 -0.00001 -0.00002 -0.00001 285 3S -0.00258 -0.00216 -0.00003 -0.00005 -0.00003 286 4PX -0.00000 -0.00001 0.00000 0.00000 0.00000 287 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 288 4PZ -0.00005 -0.00015 -0.00000 -0.00000 0.00000 271 272 273 274 275 271 18 H 1S 0.08351 272 2S 0.08551 0.17707 273 3S 0.01497 0.04801 0.02875 274 4PX 0.00000 0.00000 0.00000 0.00125 275 4PY 0.00000 0.00000 0.00000 -0.00000 0.00060 276 4PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 277 19 H 1S -0.00000 -0.00009 -0.00066 -0.00000 0.00000 278 2S -0.00009 -0.00148 -0.00324 -0.00004 0.00001 279 3S -0.00081 -0.00415 -0.00495 -0.00008 0.00001 280 4PX 0.00000 0.00001 0.00001 0.00000 -0.00000 281 4PY -0.00000 -0.00003 -0.00005 -0.00000 0.00000 282 4PZ -0.00000 -0.00002 -0.00005 0.00000 0.00000 283 20 H 1S 0.00000 0.00000 0.00019 0.00000 0.00000 284 2S 0.00000 0.00014 0.00119 0.00000 0.00000 285 3S 0.00015 0.00090 0.00189 0.00002 0.00000 286 4PX -0.00000 -0.00000 -0.00002 0.00000 -0.00000 287 4PY 0.00000 0.00000 0.00001 -0.00000 -0.00000 288 4PZ 0.00000 0.00000 0.00002 0.00000 -0.00000 276 277 278 279 280 276 4PZ 0.00033 277 19 H 1S -0.00000 0.08380 278 2S -0.00002 0.08594 0.17836 279 3S -0.00006 0.01595 0.05148 0.03311 280 4PX 0.00000 0.00000 0.00000 0.00000 0.00051 281 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 282 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 283 20 H 1S -0.00000 -0.00001 -0.00074 -0.00238 -0.00000 284 2S -0.00000 -0.00081 -0.00618 -0.01014 -0.00005 285 3S -0.00003 -0.00235 -0.00917 -0.00678 -0.00004 286 4PX 0.00000 0.00001 0.00007 0.00004 0.00000 287 4PY -0.00000 0.00005 0.00045 0.00004 0.00000 288 4PZ 0.00000 -0.00002 -0.00019 -0.00018 -0.00000 281 282 283 284 285 281 4PY 0.00122 282 4PZ 0.00000 0.00037 283 20 H 1S 0.00002 0.00003 0.08354 284 2S 0.00012 0.00027 0.08528 0.17605 285 3S -0.00017 0.00014 0.01565 0.04974 0.03020 286 4PX 0.00001 -0.00000 0.00000 0.00000 0.00000 287 4PY 0.00005 0.00001 0.00000 0.00000 0.00000 288 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000 286 287 288 286 4PX 0.00030 287 4PY 0.00000 0.00061 288 4PZ 0.00000 -0.00000 0.00123 Gross orbital populations: 1 1 1 C 1S 1.10335 2 2S 0.88523 3 2PX 0.20623 4 2PY 0.22097 5 2PZ 0.20926 6 3S 0.75860 7 3PX 0.48896 8 3PY 0.48631 9 3PZ 0.47755 10 4S 0.40001 11 4PX 0.23451 12 4PY 0.28081 13 4PZ 0.27573 14 5S 0.14154 15 5PX -0.00929 16 5PY 0.01519 17 5PZ -0.02153 18 6D 0 0.00265 19 6D+1 0.00191 20 6D-1 0.00306 21 6D+2 0.00298 22 6D-2 0.00225 23 7D 0 0.01424 24 7D+1 0.02024 25 7D-1 0.01028 26 7D+2 0.01496 27 7D-2 0.01754 28 2 C 1S 1.10331 29 2S 0.88533 30 2PX 0.21834 31 2PY 0.22538 32 2PZ 0.19612 33 3S 0.75718 34 3PX 0.49651 35 3PY 0.49069 36 3PZ 0.47361 37 4S 0.41114 38 4PX 0.26095 39 4PY 0.27615 40 4PZ 0.26252 41 5S 0.19885 42 5PX 0.01686 43 5PY 0.01393 44 5PZ 0.00666 45 6D 0 0.00303 46 6D+1 0.00358 47 6D-1 0.00169 48 6D+2 0.00249 49 6D-2 0.00318 50 7D 0 0.02795 51 7D+1 0.01701 52 7D-1 0.01660 53 7D+2 0.00835 54 7D-2 0.01143 55 3 C 1S 1.10335 56 2S 0.88477 57 2PX 0.21942 58 2PY 0.24814 59 2PZ 0.17326 60 3S 0.77383 61 3PX 0.50814 62 3PY 0.53667 63 3PZ 0.41324 64 4S 0.42020 65 4PX 0.17188 66 4PY 0.14281 67 4PZ 0.25353 68 5S -0.49040 69 5PX 0.00317 70 5PY -0.00663 71 5PZ 0.05852 72 6D 0 0.00278 73 6D+1 0.00286 74 6D-1 0.00223 75 6D+2 0.00469 76 6D-2 0.00494 77 7D 0 0.01994 78 7D+1 0.01898 79 7D-1 0.02589 80 7D+2 0.02899 81 7D-2 0.03164 82 4 C 1S 1.10328 83 2S 0.88508 84 2PX 0.22045 85 2PY 0.24548 86 2PZ 0.18209 87 3S 0.76725 88 3PX 0.49667 89 3PY 0.51881 90 3PZ 0.42470 91 4S 0.45144 92 4PX 0.22136 93 4PY 0.17506 94 4PZ 0.33961 95 5S -0.08029 96 5PX -0.00692 97 5PY 0.01574 98 5PZ 0.06793 99 6D 0 0.00190 100 6D+1 0.00206 101 6D-1 0.00190 102 6D+2 0.00401 103 6D-2 0.00505 104 7D 0 0.00974 105 7D+1 0.01139 106 7D-1 0.01656 107 7D+2 0.01384 108 7D-2 0.02194 109 5 H 1S 0.28134 110 2S 0.52466 111 3S 0.09361 112 4PX 0.01112 113 4PY 0.00969 114 4PZ 0.00630 115 6 C 1S 1.10330 116 2S 0.88528 117 2PX 0.22076 118 2PY 0.22213 119 2PZ 0.19801 120 3S 0.75752 121 3PX 0.49774 122 3PY 0.49362 123 3PZ 0.47448 124 4S 0.38850 125 4PX 0.26618 126 4PY 0.26227 127 4PZ 0.26405 128 5S 0.18291 129 5PX 0.00154 130 5PY 0.02217 131 5PZ 0.01226 132 6D 0 0.00256 133 6D+1 0.00340 134 6D-1 0.00249 135 6D+2 0.00442 136 6D-2 0.00113 137 7D 0 0.02658 138 7D+1 0.01539 139 7D-1 0.01331 140 7D+2 0.01118 141 7D-2 0.01114 142 7 C 1S 1.10340 143 2S 0.88497 144 2PX 0.20841 145 2PY 0.21097 146 2PZ 0.21096 147 3S 0.75614 148 3PX 0.49224 149 3PY 0.49727 150 3PZ 0.48218 151 4S 0.40020 152 4PX 0.23672 153 4PY 0.23753 154 4PZ 0.24401 155 5S -0.25879 156 5PX -0.01912 157 5PY -0.02400 158 5PZ 0.03417 159 6D 0 0.00280 160 6D+1 0.00278 161 6D-1 0.00345 162 6D+2 0.00375 163 6D-2 0.00236 164 7D 0 0.02299 165 7D+1 0.02693 166 7D-1 0.02513 167 7D+2 0.02756 168 7D-2 0.02537 169 8 H 1S 0.28093 170 2S 0.52380 171 3S 0.09550 172 4PX 0.00731 173 4PY 0.00609 174 4PZ 0.01285 175 9 C 1S 1.10326 176 2S 0.88527 177 2PX 0.22052 178 2PY 0.21719 179 2PZ 0.20857 180 3S 0.75427 181 3PX 0.48849 182 3PY 0.49712 183 3PZ 0.48602 184 4S 0.39368 185 4PX 0.26851 186 4PY 0.24228 187 4PZ 0.26520 188 5S 0.15930 189 5PX 0.01165 190 5PY 0.00235 191 5PZ -0.02569 192 6D 0 0.00281 193 6D+1 0.00177 194 6D-1 0.00352 195 6D+2 0.00419 196 6D-2 0.00157 197 7D 0 0.01609 198 7D+1 0.01307 199 7D-1 0.02187 200 7D+2 0.01381 201 7D-2 0.01140 202 10 C 1S 1.10323 203 2S 0.88529 204 2PX 0.21761 205 2PY 0.22245 206 2PZ 0.21017 207 3S 0.75337 208 3PX 0.49648 209 3PY 0.49833 210 3PZ 0.49010 211 4S 0.40420 212 4PX 0.25375 213 4PY 0.26286 214 4PZ 0.27165 215 5S 0.24024 216 5PX 0.01482 217 5PY 0.02980 218 5PZ -0.03226 219 6D 0 0.00313 220 6D+1 0.00376 221 6D-1 0.00105 222 6D+2 0.00261 223 6D-2 0.00328 224 7D 0 0.01578 225 7D+1 0.02064 226 7D-1 0.01452 227 7D+2 0.01832 228 7D-2 0.00933 229 11 H 1S 0.28154 230 2S 0.51271 231 3S 0.07745 232 4PX 0.00571 233 4PY 0.01468 234 4PZ 0.00485 235 12 H 1S 0.28203 236 2S 0.50927 237 3S 0.07269 238 4PX 0.00949 239 4PY 0.00487 240 4PZ 0.01074 241 13 H 1S 0.28195 242 2S 0.51099 243 3S 0.08082 244 4PX 0.01571 245 4PY 0.00464 246 4PZ 0.00467 247 14 H 1S 0.28220 248 2S 0.51512 249 3S 0.08123 250 4PX 0.00527 251 4PY 0.01017 252 4PZ 0.00968 253 15 H 1S 0.27939 254 2S 0.51490 255 3S 0.07517 256 4PX 0.01433 257 4PY 0.00512 258 4PZ 0.00598 259 16 H 1S 0.28145 260 2S 0.51213 261 3S 0.07554 262 4PX 0.00467 263 4PY 0.01553 264 4PZ 0.00500 265 17 H 1S 0.28210 266 2S 0.51768 267 3S 0.08632 268 4PX 0.00593 269 4PY 0.01459 270 4PZ 0.00472 271 18 H 1S 0.28062 272 2S 0.50904 273 3S 0.07838 274 4PX 0.01276 275 4PY 0.00762 276 4PZ 0.00496 277 19 H 1S 0.28181 278 2S 0.51114 279 3S 0.07873 280 4PX 0.00653 281 4PY 0.01300 282 4PZ 0.00543 283 20 H 1S 0.28113 284 2S 0.50889 285 3S 0.07982 286 4PX 0.00473 287 4PY 0.00774 288 4PZ 0.01276 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193515 0.141815 0.207343 -0.215349 0.017296 0.084706 2 C 0.141815 5.306611 0.207662 0.028033 -0.000195 -0.046192 3 C 0.207343 0.207662 5.940692 -0.751030 -0.139745 0.574411 4 C -0.215349 0.028033 -0.751030 6.767104 0.504093 -0.455025 5 H 0.017296 -0.000195 -0.139745 0.504093 0.624284 -0.090393 6 C 0.084706 -0.046192 0.574411 -0.455025 -0.090393 5.722525 7 C 0.190989 0.070725 -0.044856 -0.423533 -0.005469 0.222572 8 H -0.028076 0.005926 0.008794 0.014733 -0.000290 -0.039260 9 C -0.000581 -0.142121 0.193154 -0.000247 -0.008514 0.033629 10 C -0.149349 0.070755 -0.222527 0.375330 0.029844 -0.410917 11 H 0.002183 -0.001320 -0.074272 0.029603 -0.000248 -0.001535 12 H -0.004138 0.011613 -0.066499 0.016234 0.000043 0.010630 13 H 0.021905 0.000066 -0.002703 0.012166 0.000109 -0.011003 14 H 0.008622 0.000652 0.012497 -0.000243 0.000215 0.028628 15 H 0.018077 0.004397 -0.040528 0.005507 0.007661 0.405196 16 H 0.001108 -0.006242 0.004507 -0.018353 -0.012711 0.374004 17 H -0.051422 0.427960 -0.141147 0.094722 0.000934 -0.023387 18 H -0.039120 0.415680 -0.073036 0.037604 0.003616 -0.007895 19 H 0.411877 -0.055843 -0.033581 0.071484 -0.004048 -0.036856 20 H 0.432155 -0.051129 -0.002303 0.023306 0.000236 0.010492 7 8 9 10 11 12 1 C 0.190989 -0.028076 -0.000581 -0.149349 0.002183 -0.004138 2 C 0.070725 0.005926 -0.142121 0.070755 -0.001320 0.011613 3 C -0.044856 0.008794 0.193154 -0.222527 -0.074272 -0.066499 4 C -0.423533 0.014733 -0.000247 0.375330 0.029603 0.016234 5 H -0.005469 -0.000290 -0.008514 0.029844 -0.000248 0.000043 6 C 0.222572 -0.039260 0.033629 -0.410917 -0.001535 0.010630 7 C 5.528227 0.377734 0.077529 0.197314 0.011779 -0.014586 8 H 0.377734 0.615006 -0.014018 0.005235 -0.000063 -0.000210 9 C 0.077529 -0.014018 5.302924 0.007280 -0.053981 -0.027417 10 C 0.197314 0.005235 0.007280 5.727410 0.430695 0.414549 11 H 0.011779 -0.000063 -0.053981 0.430695 0.599580 -0.038975 12 H -0.014586 -0.000210 -0.027417 0.414549 -0.038975 0.596670 13 H -0.044617 -0.005022 0.399109 -0.028970 0.004497 -0.016237 14 H -0.087572 -0.002687 0.462714 -0.082998 -0.014676 0.007281 15 H -0.088301 0.000333 -0.000650 0.010750 0.000457 -0.000212 16 H -0.020776 -0.005326 0.007756 0.008784 0.000017 -0.000059 17 H -0.007122 -0.000090 0.009746 0.016312 0.003030 0.000640 18 H -0.000187 -0.000031 -0.003809 0.018843 0.000266 -0.000445 19 H -0.032886 -0.002741 0.026684 -0.005732 -0.000029 0.000199 20 H -0.066595 -0.003460 -0.001094 0.001883 -0.000080 0.000010 13 14 15 16 17 18 1 C 0.021905 0.008622 0.018077 0.001108 -0.051422 -0.039120 2 C 0.000066 0.000652 0.004397 -0.006242 0.427960 0.415680 3 C -0.002703 0.012497 -0.040528 0.004507 -0.141147 -0.073036 4 C 0.012166 -0.000243 0.005507 -0.018353 0.094722 0.037604 5 H 0.000109 0.000215 0.007661 -0.012711 0.000934 0.003616 6 C -0.011003 0.028628 0.405196 0.374004 -0.023387 -0.007895 7 C -0.044617 -0.087572 -0.088301 -0.020776 -0.007122 -0.000187 8 H -0.005022 -0.002687 0.000333 -0.005326 -0.000090 -0.000031 9 C 0.399109 0.462714 -0.000650 0.007756 0.009746 -0.003809 10 C -0.028970 -0.082998 0.010750 0.008784 0.016312 0.018843 11 H 0.004497 -0.014676 0.000457 0.000017 0.003030 0.000266 12 H -0.016237 0.007281 -0.000212 -0.000059 0.000640 -0.000445 13 H 0.605795 -0.039631 0.003653 0.000006 -0.000068 0.000108 14 H -0.039631 0.609233 0.000630 -0.000448 -0.000338 -0.000068 15 H 0.003653 0.000630 0.604662 -0.037074 0.000251 0.000131 16 H 0.000006 -0.000448 -0.037074 0.598117 0.000074 -0.000020 17 H -0.000068 -0.000338 0.000251 0.000074 0.619573 -0.035450 18 H 0.000108 -0.000068 0.000131 -0.000020 -0.035450 0.588514 19 H -0.000598 0.000239 0.000004 0.001273 0.006766 -0.015774 20 H 0.000217 0.001630 -0.000062 -0.000321 -0.009651 0.004465 19 20 1 C 0.411877 0.432155 2 C -0.055843 -0.051129 3 C -0.033581 -0.002303 4 C 0.071484 0.023306 5 H -0.004048 0.000236 6 C -0.036856 0.010492 7 C -0.032886 -0.066595 8 H -0.002741 -0.003460 9 C 0.026684 -0.001094 10 C -0.005732 0.001883 11 H -0.000029 -0.000080 12 H 0.000199 0.000010 13 H -0.000598 0.000217 14 H 0.000239 0.001630 15 H 0.000004 -0.000062 16 H 0.001273 -0.000321 17 H 0.006766 -0.009651 18 H -0.015774 0.004465 19 H 0.604088 -0.037879 20 H -0.037879 0.593260 Mulliken charges: 1 1 C -0.243557 2 C -0.388853 3 C 0.443168 4 C -0.116137 5 H 0.073281 6 C -0.344331 7 C 0.159631 8 H 0.073514 9 C -0.268094 10 C -0.414492 11 H 0.103072 12 H 0.110910 13 H 0.101219 14 H 0.096319 15 H 0.105119 16 H 0.105685 17 H 0.088666 18 H 0.106608 19 H 0.103352 20 H 0.104921 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035284 2 C -0.193579 3 C 0.443168 4 C -0.042856 6 C -0.133527 7 C 0.233145 9 C -0.070556 10 C -0.200511 Electronic spatial extent (au): = 771.7466 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2484 Y= -0.1048 Z= 1.5228 Tot= 1.5465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9825 YY= -49.7977 ZZ= -55.0844 XY= -0.3726 XZ= -1.0728 YZ= 0.7170 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6391 YY= 1.8238 ZZ= -3.4629 XY= -0.3726 XZ= -1.0728 YZ= 0.7170 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2831 YYY= 0.0625 ZZZ= 12.5082 XYY= -1.7338 XXY= 1.4941 XXZ= 0.1153 XZZ= 3.0834 YZZ= -2.6779 YYZ= 2.5549 XYZ= 1.5588 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -398.9586 YYYY= -352.4130 ZZZZ= -363.9225 XXXY= -4.8317 XXXZ= -3.2310 YYYX= 1.1878 YYYZ= 2.9724 ZZZX= -6.0678 ZZZY= 5.8462 XXYY= -128.2970 XXZZ= -126.6455 YYZZ= -120.0104 XXYZ= 0.2931 YYXZ= 0.2044 ZZXY= -0.4544 N-N= 3.919808267473D+02 E-N=-1.506720831702D+03 KE= 3.105692244260D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.180828 15.956926 2 O -10.179858 15.957333 3 O -10.177891 15.956993 4 O -10.175114 15.957326 5 O -10.169307 15.955807 6 O -10.169137 15.951808 7 O -10.165049 15.955338 8 O -10.157265 15.952845 9 O -0.873904 1.288632 10 O -0.756407 1.458640 11 O -0.739611 1.413016 12 O -0.737736 1.403724 13 O -0.615994 1.381391 14 O -0.614069 1.414804 15 O -0.572964 1.347576 16 O -0.505284 1.059853 17 O -0.487476 0.936064 18 O -0.470425 1.113739 19 O -0.457938 1.146348 20 O -0.406686 1.128839 21 O -0.405558 1.112015 22 O -0.388006 1.096937 23 O -0.385154 1.223358 24 O -0.365192 1.301283 25 O -0.354249 1.262796 26 O -0.347248 1.224972 27 O -0.335768 1.294431 28 O -0.314167 1.318411 29 O -0.298495 1.410581 30 O -0.206294 1.302827 31 V -0.042027 1.316471 32 V 0.000365 0.362992 33 V 0.019412 0.294215 34 V 0.019737 0.293108 35 V 0.024144 0.284306 36 V 0.040365 0.282553 37 V 0.041585 0.333461 38 V 0.043119 0.310944 39 V 0.050715 0.340972 40 V 0.055773 0.275029 41 V 0.069295 0.372636 42 V 0.088372 0.293896 43 V 0.091434 0.289954 44 V 0.094480 0.276554 45 V 0.099043 0.301833 46 V 0.101419 0.261513 47 V 0.104549 0.267684 48 V 0.122149 0.411541 49 V 0.129647 0.424418 50 V 0.136809 0.526386 51 V 0.139504 0.514747 52 V 0.142478 0.471841 53 V 0.146418 0.418980 54 V 0.150482 0.396190 55 V 0.153547 0.465131 56 V 0.160865 0.472794 57 V 0.167546 0.625319 58 V 0.174842 0.836773 59 V 0.180642 0.702200 60 V 0.185335 0.763983 61 V 0.191842 0.579112 62 V 0.193971 0.835482 63 V 0.209141 0.750749 64 V 0.211136 0.983648 65 V 0.213588 0.507793 66 V 0.215385 0.679692 67 V 0.226652 0.633594 68 V 0.234424 0.952543 69 V 0.236926 0.980063 70 V 0.245809 0.847931 71 V 0.250436 1.142274 72 V 0.260355 1.006455 73 V 0.266777 1.124695 74 V 0.274531 1.080732 75 V 0.288357 1.019346 76 V 0.296153 1.025224 77 V 0.311354 1.027975 78 V 0.315023 0.963541 79 V 0.331864 1.219955 80 V 0.333765 1.247587 81 V 0.346517 1.224917 82 V 0.355179 1.167617 83 V 0.376587 1.201353 84 V 0.381002 1.464776 85 V 0.403494 1.149033 86 V 0.423472 1.055981 87 V 0.439063 1.078639 88 V 0.452703 1.062862 89 V 0.466348 1.169372 90 V 0.475636 1.093351 91 V 0.481339 1.057643 92 V 0.495364 1.080646 93 V 0.512288 1.325106 94 V 0.524047 1.215310 95 V 0.535405 1.717001 96 V 0.547422 1.508007 97 V 0.559752 1.651925 98 V 0.565823 1.552374 99 V 0.581136 1.604995 100 V 0.587396 1.858353 101 V 0.604234 1.569721 102 V 0.618625 1.507848 103 V 0.637618 1.492507 104 V 0.641111 1.489836 105 V 0.649060 1.557445 106 V 0.650928 1.556529 107 V 0.653666 1.594242 108 V 0.663439 1.794565 109 V 0.668588 1.647158 110 V 0.676108 1.738178 111 V 0.681659 1.614713 112 V 0.684052 1.526612 113 V 0.695385 1.732447 114 V 0.709988 1.803103 115 V 0.711309 1.899557 116 V 0.719670 1.649338 117 V 0.734147 1.740237 118 V 0.737682 1.996116 119 V 0.748373 1.922264 120 V 0.755264 2.037317 121 V 0.770684 1.628590 122 V 0.792461 1.898478 123 V 0.836852 1.811422 124 V 0.867613 1.865763 125 V 0.878395 1.693685 126 V 0.904399 1.639780 127 V 0.927143 1.809922 128 V 0.939474 1.746082 129 V 0.970561 1.661363 130 V 0.992629 1.715080 131 V 1.010413 1.814780 132 V 1.020765 1.774287 133 V 1.056645 1.743880 134 V 1.072298 1.788913 135 V 1.084975 1.838825 136 V 1.129014 1.912811 137 V 1.141188 1.970032 138 V 1.170079 1.963550 139 V 1.177842 2.059518 140 V 1.194284 1.951287 141 V 1.211199 1.937486 142 V 1.237061 2.103574 143 V 1.241212 2.063752 144 V 1.249389 2.104739 145 V 1.263445 2.104329 146 V 1.279392 2.145960 147 V 1.300695 2.178475 148 V 1.317470 2.197046 149 V 1.332212 2.172126 150 V 1.338157 2.118641 151 V 1.349673 2.260142 152 V 1.367635 2.252307 153 V 1.377987 2.298827 154 V 1.397074 2.229945 155 V 1.404790 2.448660 156 V 1.413316 2.292328 157 V 1.431813 2.493886 158 V 1.439482 2.396760 159 V 1.445932 2.414304 160 V 1.463909 2.433894 161 V 1.486530 2.632600 162 V 1.502611 2.503944 163 V 1.510834 2.587270 164 V 1.522294 2.654614 165 V 1.567334 2.562988 166 V 1.633184 2.855124 167 V 1.678974 3.087300 168 V 1.731856 2.603843 169 V 1.745038 3.011879 170 V 1.764388 2.708894 171 V 1.787510 2.721136 172 V 1.835385 2.608273 173 V 1.851554 2.713582 174 V 1.893359 2.644604 175 V 1.904924 2.666070 176 V 1.920485 2.679537 177 V 1.931521 2.615800 178 V 1.965666 2.729222 179 V 1.998446 2.788096 180 V 2.014596 2.802562 181 V 2.036671 2.998575 182 V 2.087212 3.021552 183 V 2.123894 3.117196 184 V 2.153251 3.265951 185 V 2.199144 3.413666 186 V 2.214520 3.283352 187 V 2.238290 3.202498 188 V 2.249935 3.893837 189 V 2.268791 3.484808 190 V 2.286986 3.939649 191 V 2.320148 3.635405 192 V 2.344882 4.110965 193 V 2.363950 4.084445 194 V 2.378080 4.122871 195 V 2.382259 4.005396 196 V 2.399959 4.170534 197 V 2.427769 4.227488 198 V 2.443679 4.012257 199 V 2.505103 3.944101 200 V 2.512156 4.160715 201 V 2.553599 3.673320 202 V 2.591626 4.104074 203 V 2.625268 4.122120 204 V 2.629281 3.918101 205 V 2.737502 5.343886 206 V 2.749484 4.835265 207 V 2.753125 4.653903 208 V 2.776667 4.563493 209 V 2.804205 4.406326 210 V 2.821721 4.901758 211 V 2.840346 5.152631 212 V 2.868368 4.684067 213 V 2.885342 4.938351 214 V 2.900762 5.031400 215 V 2.905102 4.654835 216 V 2.919575 4.786026 217 V 2.946739 4.627420 218 V 2.960721 5.055987 219 V 2.998689 5.384344 220 V 3.056006 5.812626 221 V 3.082225 5.966174 222 V 3.117840 5.704292 223 V 3.185856 5.306765 224 V 3.226425 5.728344 225 V 3.255051 5.535722 226 V 3.303436 5.816500 227 V 3.314881 5.863545 228 V 3.356524 5.613049 229 V 3.364254 5.534677 230 V 3.396457 5.812934 231 V 3.407200 5.461825 232 V 3.426128 5.606429 233 V 3.453360 5.592229 234 V 3.463406 5.682133 235 V 3.485564 5.747967 236 V 3.490275 5.584860 237 V 3.517162 5.629219 238 V 3.535187 5.700154 239 V 3.544310 5.633508 240 V 3.569377 5.765300 241 V 3.576195 5.783176 242 V 3.588697 5.736023 243 V 3.594324 5.769172 244 V 3.614492 5.503217 245 V 3.640416 5.556101 246 V 3.646846 5.840675 247 V 3.670594 5.601794 248 V 3.674618 5.670384 249 V 3.682288 5.786329 250 V 3.686696 5.688563 251 V 3.715676 6.037270 252 V 3.732783 5.853240 253 V 3.741551 5.822306 254 V 3.753281 5.747829 255 V 3.778348 5.725843 256 V 3.783290 5.749437 257 V 3.811951 5.981114 258 V 3.844555 5.769847 259 V 3.847566 5.808078 260 V 3.909461 5.855133 261 V 3.923204 5.916272 262 V 3.960641 5.892161 263 V 4.013292 5.965395 264 V 4.037077 5.919480 265 V 4.039016 5.835146 266 V 4.049608 5.891276 267 V 4.210889 6.099215 268 V 4.247758 6.405160 269 V 4.259260 6.591985 270 V 4.279085 6.431180 271 V 4.312587 6.845598 272 V 4.331921 6.828719 273 V 4.369390 6.774724 274 V 4.398451 6.682431 275 V 4.414182 6.863186 276 V 4.432985 6.895849 277 V 4.526993 7.155030 278 V 4.637897 7.498453 279 V 4.689699 7.539605 280 V 4.905503 7.530199 281 V 23.801921 60.250524 282 V 23.861823 60.284627 283 V 23.959867 60.354566 284 V 23.989090 60.360292 285 V 24.029235 60.377544 286 V 24.053276 60.395181 287 V 24.107815 60.417346 288 V 24.275757 60.498872 Total kinetic energy from orbitals= 3.105692244260D+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: C8H12 anti-bredt olefin Storage needed: 250340 in NPA, 333067 in NBO (********** available) GSVD: LWork= 35520 too small for GESVD, short by 57960 words or 57960 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99927 -10.03763 2 C 1 S Val( 2S) 1.04994 -0.24195 3 C 1 S Ryd( 4S) 0.00094 1.19152 4 C 1 S Ryd( 3S) 0.00071 0.74156 5 C 1 S Ryd( 5S) 0.00000 23.33346 6 C 1 px Val( 2p) 1.03839 -0.08049 7 C 1 px Ryd( 4p) 0.00180 0.54463 8 C 1 px Ryd( 3p) 0.00064 0.31567 9 C 1 px Ryd( 5p) 0.00010 3.29871 10 C 1 py Val( 2p) 1.17928 -0.08181 11 C 1 py Ryd( 4p) 0.00377 0.72092 12 C 1 py Ryd( 3p) 0.00031 0.30418 13 C 1 py Ryd( 5p) 0.00003 3.38250 14 C 1 pz Val( 2p) 1.09568 -0.08649 15 C 1 pz Ryd( 4p) 0.00302 0.58861 16 C 1 pz Ryd( 3p) 0.00054 0.32236 17 C 1 pz Ryd( 5p) 0.00006 3.32734 18 C 1 dxy Ryd( 3d) 0.00052 1.61763 19 C 1 dxy Ryd( 4d) 0.00019 3.15677 20 C 1 dxz Ryd( 3d) 0.00049 1.61491 21 C 1 dxz Ryd( 4d) 0.00020 3.26345 22 C 1 dyz Ryd( 3d) 0.00133 1.62874 23 C 1 dyz Ryd( 4d) 0.00012 3.31308 24 C 1 dx2y2 Ryd( 3d) 0.00128 1.64158 25 C 1 dx2y2 Ryd( 4d) 0.00009 3.28800 26 C 1 dz2 Ryd( 3d) 0.00098 1.63540 27 C 1 dz2 Ryd( 4d) 0.00019 3.31466 28 C 2 S Cor( 1S) 1.99918 -10.03804 29 C 2 S Val( 2S) 1.04010 -0.23131 30 C 2 S Ryd( 3S) 0.00064 0.78654 31 C 2 S Ryd( 4S) 0.00057 1.09063 32 C 2 S Ryd( 5S) 0.00000 23.28710 33 C 2 px Val( 2p) 1.13735 -0.09337 34 C 2 px Ryd( 4p) 0.00381 0.57569 35 C 2 px Ryd( 3p) 0.00045 0.28050 36 C 2 px Ryd( 5p) 0.00006 3.36933 37 C 2 py Val( 2p) 1.18814 -0.08323 38 C 2 py Ryd( 4p) 0.00531 0.73364 39 C 2 py Ryd( 3p) 0.00025 0.29611 40 C 2 py Ryd( 5p) 0.00005 3.39910 41 C 2 pz Val( 2p) 1.02024 -0.08687 42 C 2 pz Ryd( 4p) 0.00253 0.52479 43 C 2 pz Ryd( 3p) 0.00074 0.36632 44 C 2 pz Ryd( 5p) 0.00010 3.20940 45 C 2 dxy Ryd( 3d) 0.00108 1.54542 46 C 2 dxy Ryd( 4d) 0.00028 3.41226 47 C 2 dxz Ryd( 3d) 0.00159 1.59097 48 C 2 dxz Ryd( 4d) 0.00008 3.46694 49 C 2 dyz Ryd( 3d) 0.00070 1.47401 50 C 2 dyz Ryd( 4d) 0.00019 3.12987 51 C 2 dx2y2 Ryd( 3d) 0.00126 1.53559 52 C 2 dx2y2 Ryd( 4d) 0.00020 3.34725 53 C 2 dz2 Ryd( 3d) 0.00082 1.54378 54 C 2 dz2 Ryd( 4d) 0.00026 3.26968 55 C 3 S Cor( 1S) 1.99867 -10.02252 56 C 3 S Val( 2S) 0.93206 -0.16504 57 C 3 S Ryd( 3S) 0.00160 1.08306 58 C 3 S Ryd( 4S) 0.00035 1.21517 59 C 3 S Ryd( 5S) 0.00000 23.27928 60 C 3 px Val( 2p) 1.01138 -0.05435 61 C 3 px Ryd( 4p) 0.00346 0.61600 62 C 3 px Ryd( 3p) 0.00060 0.56078 63 C 3 px Ryd( 5p) 0.00009 3.25697 64 C 3 py Val( 2p) 1.05973 -0.05487 65 C 3 py Ryd( 4p) 0.00372 0.63574 66 C 3 py Ryd( 3p) 0.00079 0.58735 67 C 3 py Ryd( 5p) 0.00014 3.44094 68 C 3 pz Val( 2p) 0.95718 -0.08062 69 C 3 pz Ryd( 4p) 0.00991 0.58544 70 C 3 pz Ryd( 3p) 0.00089 0.44775 71 C 3 pz Ryd( 5p) 0.00007 3.08002 72 C 3 dxy Ryd( 3d) 0.00089 1.49704 73 C 3 dxy Ryd( 4d) 0.00059 3.68026 74 C 3 dxz Ryd( 3d) 0.00165 1.40228 75 C 3 dxz Ryd( 4d) 0.00020 3.73501 76 C 3 dyz Ryd( 3d) 0.00140 1.24458 77 C 3 dyz Ryd( 4d) 0.00042 3.55957 78 C 3 dx2y2 Ryd( 3d) 0.00087 1.51563 79 C 3 dx2y2 Ryd( 4d) 0.00069 3.67412 80 C 3 dz2 Ryd( 3d) 0.00136 1.39709 81 C 3 dz2 Ryd( 4d) 0.00028 3.72145 82 C 4 S Cor( 1S) 1.99867 -10.00966 83 C 4 S Val( 2S) 0.98918 -0.17392 84 C 4 S Ryd( 4S) 0.00088 1.09813 85 C 4 S Ryd( 3S) 0.00044 0.72394 86 C 4 S Ryd( 5S) 0.00000 23.08069 87 C 4 px Val( 2p) 1.06452 -0.04303 88 C 4 px Ryd( 4p) 0.00541 0.66544 89 C 4 px Ryd( 3p) 0.00046 0.44989 90 C 4 px Ryd( 5p) 0.00009 3.29454 91 C 4 py Val( 2p) 1.11516 -0.05312 92 C 4 py Ryd( 4p) 0.00376 0.59274 93 C 4 py Ryd( 3p) 0.00051 0.41466 94 C 4 py Ryd( 5p) 0.00016 3.50994 95 C 4 pz Val( 2p) 1.00539 -0.08971 96 C 4 pz Ryd( 4p) 0.00925 0.53886 97 C 4 pz Ryd( 3p) 0.00062 0.42319 98 C 4 pz Ryd( 5p) 0.00006 2.99385 99 C 4 dxy Ryd( 3d) 0.00095 1.49331 100 C 4 dxy Ryd( 4d) 0.00058 3.72205 101 C 4 dxz Ryd( 3d) 0.00243 1.31351 102 C 4 dxz Ryd( 4d) 0.00012 3.59463 103 C 4 dyz Ryd( 3d) 0.00152 1.24688 104 C 4 dyz Ryd( 4d) 0.00022 3.51831 105 C 4 dx2y2 Ryd( 3d) 0.00137 1.47113 106 C 4 dx2y2 Ryd( 4d) 0.00026 3.61637 107 C 4 dz2 Ryd( 3d) 0.00151 1.31896 108 C 4 dz2 Ryd( 4d) 0.00017 3.60116 109 H 5 S Val( 1S) 0.82118 0.05218 110 H 5 S Ryd( 2S) 0.00158 0.82773 111 H 5 S Ryd( 3S) 0.00015 2.09020 112 H 5 px Ryd( 2p) 0.00030 2.62643 113 H 5 py Ryd( 2p) 0.00019 2.64445 114 H 5 pz Ryd( 2p) 0.00018 2.16243 115 C 6 S Cor( 1S) 1.99925 -10.03708 116 C 6 S Val( 2S) 1.04044 -0.23175 117 C 6 S Ryd( 3S) 0.00077 0.90154 118 C 6 S Ryd( 4S) 0.00050 0.96171 119 C 6 S Ryd( 5S) 0.00000 23.30072 120 C 6 px Val( 2p) 1.15229 -0.08918 121 C 6 px Ryd( 4p) 0.00280 0.58099 122 C 6 px Ryd( 3p) 0.00046 0.31082 123 C 6 px Ryd( 5p) 0.00008 3.37338 124 C 6 py Val( 2p) 1.16409 -0.08536 125 C 6 py Ryd( 4p) 0.00576 0.73650 126 C 6 py Ryd( 3p) 0.00044 0.29273 127 C 6 py Ryd( 5p) 0.00004 3.41408 128 C 6 pz Val( 2p) 1.03870 -0.08558 129 C 6 pz Ryd( 4p) 0.00255 0.52948 130 C 6 pz Ryd( 3p) 0.00072 0.34689 131 C 6 pz Ryd( 5p) 0.00014 3.21745 132 C 6 dxy Ryd( 3d) 0.00088 1.52862 133 C 6 dxy Ryd( 4d) 0.00025 3.20379 134 C 6 dxz Ryd( 3d) 0.00137 1.59978 135 C 6 dxz Ryd( 4d) 0.00015 3.33889 136 C 6 dyz Ryd( 3d) 0.00108 1.54716 137 C 6 dyz Ryd( 4d) 0.00014 3.26595 138 C 6 dx2y2 Ryd( 3d) 0.00111 1.61625 139 C 6 dx2y2 Ryd( 4d) 0.00019 3.50924 140 C 6 dz2 Ryd( 3d) 0.00072 1.55112 141 C 6 dz2 Ryd( 4d) 0.00019 3.19798 142 C 7 S Cor( 1S) 1.99923 -10.04209 143 C 7 S Val( 2S) 0.99025 -0.22063 144 C 7 S Ryd( 4S) 0.00112 1.14705 145 C 7 S Ryd( 3S) 0.00028 1.06575 146 C 7 S Ryd( 5S) 0.00000 23.37951 147 C 7 px Val( 2p) 1.06219 -0.08482 148 C 7 px Ryd( 4p) 0.00328 0.64144 149 C 7 px Ryd( 3p) 0.00068 0.39027 150 C 7 px Ryd( 5p) 0.00009 3.34093 151 C 7 py Val( 2p) 1.04992 -0.08628 152 C 7 py Ryd( 4p) 0.00236 0.58310 153 C 7 py Ryd( 3p) 0.00081 0.39414 154 C 7 py Ryd( 5p) 0.00010 3.31001 155 C 7 pz Val( 2p) 1.10654 -0.08374 156 C 7 pz Ryd( 4p) 0.00567 0.76356 157 C 7 pz Ryd( 3p) 0.00072 0.40738 158 C 7 pz Ryd( 5p) 0.00009 3.41199 159 C 7 dxy Ryd( 3d) 0.00043 1.62394 160 C 7 dxy Ryd( 4d) 0.00046 3.17986 161 C 7 dxz Ryd( 3d) 0.00059 1.67871 162 C 7 dxz Ryd( 4d) 0.00032 3.30434 163 C 7 dyz Ryd( 3d) 0.00110 1.64185 164 C 7 dyz Ryd( 4d) 0.00017 3.39837 165 C 7 dx2y2 Ryd( 3d) 0.00124 1.63107 166 C 7 dx2y2 Ryd( 4d) 0.00019 3.41028 167 C 7 dz2 Ryd( 3d) 0.00114 1.65046 168 C 7 dz2 Ryd( 4d) 0.00024 3.33063 169 H 8 S Val( 1S) 0.78344 0.05557 170 H 8 S Ryd( 2S) 0.00084 0.97793 171 H 8 S Ryd( 3S) 0.00019 2.07086 172 H 8 px Ryd( 2p) 0.00023 2.45208 173 H 8 py Ryd( 2p) 0.00018 2.39761 174 H 8 pz Ryd( 2p) 0.00035 2.74250 175 C 9 S Cor( 1S) 1.99925 -10.02600 176 C 9 S Val( 2S) 1.02671 -0.22248 177 C 9 S Ryd( 4S) 0.00073 1.07545 178 C 9 S Ryd( 3S) 0.00063 0.83844 179 C 9 S Ryd( 5S) 0.00000 23.28143 180 C 9 px Val( 2p) 1.17191 -0.08235 181 C 9 px Ryd( 4p) 0.00471 0.74331 182 C 9 px Ryd( 3p) 0.00040 0.30965 183 C 9 px Ryd( 5p) 0.00004 3.38160 184 C 9 py Val( 2p) 1.09364 -0.08264 185 C 9 py Ryd( 4p) 0.00231 0.57344 186 C 9 py Ryd( 3p) 0.00054 0.31036 187 C 9 py Ryd( 5p) 0.00010 3.28424 188 C 9 pz Val( 2p) 1.07377 -0.08028 189 C 9 pz Ryd( 4p) 0.00240 0.57356 190 C 9 pz Ryd( 3p) 0.00068 0.35791 191 C 9 pz Ryd( 5p) 0.00010 3.27169 192 C 9 dxy Ryd( 3d) 0.00071 1.58925 193 C 9 dxy Ryd( 4d) 0.00019 3.16672 194 C 9 dxz Ryd( 3d) 0.00111 1.57967 195 C 9 dxz Ryd( 4d) 0.00013 3.18936 196 C 9 dyz Ryd( 3d) 0.00076 1.68400 197 C 9 dyz Ryd( 4d) 0.00033 3.34403 198 C 9 dx2y2 Ryd( 3d) 0.00119 1.68287 199 C 9 dx2y2 Ryd( 4d) 0.00018 3.42673 200 C 9 dz2 Ryd( 3d) 0.00093 1.61016 201 C 9 dz2 Ryd( 4d) 0.00012 3.25205 202 C 10 S Cor( 1S) 1.99921 -10.02032 203 C 10 S Val( 2S) 1.02573 -0.21623 204 C 10 S Ryd( 3S) 0.00072 0.92405 205 C 10 S Ryd( 4S) 0.00047 1.01813 206 C 10 S Ryd( 5S) 0.00000 23.24153 207 C 10 px Val( 2p) 1.12228 -0.08053 208 C 10 px Ryd( 4p) 0.00336 0.65324 209 C 10 px Ryd( 3p) 0.00048 0.35890 210 C 10 px Ryd( 5p) 0.00009 3.33783 211 C 10 py Val( 2p) 1.16694 -0.08429 212 C 10 py Ryd( 4p) 0.00476 0.68677 213 C 10 py Ryd( 3p) 0.00040 0.30859 214 C 10 py Ryd( 5p) 0.00006 3.36684 215 C 10 pz Val( 2p) 1.09510 -0.08027 216 C 10 pz Ryd( 4p) 0.00358 0.59870 217 C 10 pz Ryd( 3p) 0.00060 0.34730 218 C 10 pz Ryd( 5p) 0.00010 3.23858 219 C 10 dxy Ryd( 3d) 0.00167 1.63986 220 C 10 dxy Ryd( 4d) 0.00011 3.41405 221 C 10 dxz Ryd( 3d) 0.00105 1.62354 222 C 10 dxz Ryd( 4d) 0.00025 3.43556 223 C 10 dyz Ryd( 3d) 0.00058 1.49726 224 C 10 dyz Ryd( 4d) 0.00021 3.16423 225 C 10 dx2y2 Ryd( 3d) 0.00045 1.55744 226 C 10 dx2y2 Ryd( 4d) 0.00028 3.29438 227 C 10 dz2 Ryd( 3d) 0.00112 1.58461 228 C 10 dz2 Ryd( 4d) 0.00013 3.39872 229 H 11 S Val( 1S) 0.79027 0.04864 230 H 11 S Ryd( 2S) 0.00115 0.80483 231 H 11 S Ryd( 3S) 0.00011 2.13089 232 H 11 px Ryd( 2p) 0.00012 2.28662 233 H 11 py Ryd( 2p) 0.00029 2.86453 234 H 11 pz Ryd( 2p) 0.00012 2.22901 235 H 12 S Val( 1S) 0.78744 0.05248 236 H 12 S Ryd( 2S) 0.00123 0.85773 237 H 12 S Ryd( 3S) 0.00011 2.09701 238 H 12 px Ryd( 2p) 0.00019 2.52398 239 H 12 py Ryd( 2p) 0.00011 2.25044 240 H 12 pz Ryd( 2p) 0.00026 2.65597 241 H 13 S Val( 1S) 0.79725 0.04609 242 H 13 S Ryd( 2S) 0.00124 0.86251 243 H 13 S Ryd( 3S) 0.00011 2.06451 244 H 13 px Ryd( 2p) 0.00033 2.92069 245 H 13 py Ryd( 2p) 0.00010 2.20511 246 H 13 pz Ryd( 2p) 0.00012 2.20540 247 H 14 S Val( 1S) 0.80045 0.04440 248 H 14 S Ryd( 2S) 0.00113 0.88500 249 H 14 S Ryd( 3S) 0.00011 2.04555 250 H 14 px Ryd( 2p) 0.00011 2.24731 251 H 14 py Ryd( 2p) 0.00023 2.56555 252 H 14 pz Ryd( 2p) 0.00024 2.57739 253 H 15 S Val( 1S) 0.79027 0.04230 254 H 15 S Ryd( 2S) 0.00162 0.75598 255 H 15 S Ryd( 3S) 0.00010 2.13056 256 H 15 px Ryd( 2p) 0.00033 2.82465 257 H 15 py Ryd( 2p) 0.00011 2.25185 258 H 15 pz Ryd( 2p) 0.00017 2.28829 259 H 16 S Val( 1S) 0.78819 0.04888 260 H 16 S Ryd( 2S) 0.00096 0.78169 261 H 16 S Ryd( 3S) 0.00011 2.13849 262 H 16 px Ryd( 2p) 0.00010 2.20728 263 H 16 py Ryd( 2p) 0.00030 2.87358 264 H 16 pz Ryd( 2p) 0.00012 2.21425 265 H 17 S Val( 1S) 0.80375 0.04386 266 H 17 S Ryd( 2S) 0.00162 0.75590 267 H 17 S Ryd( 3S) 0.00011 2.16673 268 H 17 px Ryd( 2p) 0.00011 2.34114 269 H 17 py Ryd( 2p) 0.00032 2.79114 270 H 17 pz Ryd( 2p) 0.00012 2.21959 271 H 18 S Val( 1S) 0.78375 0.04615 272 H 18 S Ryd( 2S) 0.00134 0.81226 273 H 18 S Ryd( 3S) 0.00011 2.09331 274 H 18 px Ryd( 2p) 0.00026 2.76877 275 H 18 py Ryd( 2p) 0.00016 2.32930 276 H 18 pz Ryd( 2p) 0.00014 2.20629 277 H 19 S Val( 1S) 0.79805 0.04512 278 H 19 S Ryd( 2S) 0.00099 0.89005 279 H 19 S Ryd( 3S) 0.00011 2.04637 280 H 19 px Ryd( 2p) 0.00016 2.33151 281 H 19 py Ryd( 2p) 0.00028 2.72730 282 H 19 pz Ryd( 2p) 0.00014 2.25584 283 H 20 S Val( 1S) 0.79637 0.04460 284 H 20 S Ryd( 2S) 0.00127 0.91595 285 H 20 S Ryd( 3S) 0.00011 2.00936 286 H 20 px Ryd( 2p) 0.00012 2.21751 287 H 20 py Ryd( 2p) 0.00016 2.35567 288 H 20 pz Ryd( 2p) 0.00029 2.73373 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 9 Population inversion found on atom C 10 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.37989 1.99927 4.36330 0.01732 6.37989 C 2 -0.40597 1.99918 4.38583 0.02096 6.40597 C 3 0.01100 1.99867 3.96035 0.02998 5.98900 C 4 -0.20371 1.99867 4.17424 0.03080 6.20371 H 5 0.17641 0.00000 0.82118 0.00241 0.82359 C 6 -0.41511 1.99925 4.39552 0.02035 6.41511 C 7 -0.22920 1.99923 4.20891 0.02106 6.22920 H 8 0.21477 0.00000 0.78344 0.00179 0.78523 C 9 -0.38354 1.99925 4.36603 0.01827 6.38354 C 10 -0.42972 1.99921 4.41004 0.02046 6.42972 H 11 0.20795 0.00000 0.79027 0.00178 0.79205 H 12 0.21067 0.00000 0.78744 0.00189 0.78933 H 13 0.20085 0.00000 0.79725 0.00190 0.79915 H 14 0.19773 0.00000 0.80045 0.00182 0.80227 H 15 0.20740 0.00000 0.79027 0.00233 0.79260 H 16 0.21022 0.00000 0.78819 0.00159 0.78978 H 17 0.19397 0.00000 0.80375 0.00228 0.80603 H 18 0.21424 0.00000 0.78375 0.00201 0.78576 H 19 0.20026 0.00000 0.79805 0.00169 0.79974 H 20 0.20168 0.00000 0.79637 0.00195 0.79832 ======================================================================= * Total * -0.00000 15.99273 43.80463 0.20264 60.00000 Natural Population -------------------------------------------------------- Core 15.99273 ( 99.9546% of 16) Valence 43.80463 ( 99.5560% of 44) Natural Minimal Basis 59.79736 ( 99.6623% of 60) Natural Rydberg Basis 0.20264 ( 0.3377% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 3.31)4p( 0.01) C 2 [core]2S( 1.04)2p( 3.35)3d( 0.01)4p( 0.01) C 3 [core]2S( 0.93)2p( 3.03)3d( 0.01)4p( 0.02) C 4 [core]2S( 0.99)2p( 3.19)3d( 0.01)4p( 0.02) H 5 1S( 0.82) C 6 [core]2S( 1.04)2p( 3.36)3d( 0.01)4p( 0.01) C 7 [core]2S( 0.99)2p( 3.22)4p( 0.01) H 8 1S( 0.78) C 9 [core]2S( 1.03)2p( 3.34)4p( 0.01) C 10 [core]2S( 1.03)2p( 3.38)4p( 0.01) H 11 1S( 0.79) H 12 1S( 0.79) H 13 1S( 0.80) H 14 1S( 0.80) H 15 1S( 0.79) H 16 1S( 0.79) H 17 1S( 0.80) H 18 1S( 0.78) H 19 1S( 0.80) H 20 1S( 0.80) 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 59.40464 0.59536 8 22 0 0 0 1 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 -------------------------------------------------------- Core 15.99273 ( 99.955% of 16) Valence Lewis 43.41191 ( 98.663% of 44) ================== ============================ Total Lewis 59.40464 ( 99.008% of 60) ----------------------------------------------------- Valence non-Lewis 0.48228 ( 0.804% of 60) Rydberg non-Lewis 0.11309 ( 0.188% of 60) ================== ============================ Total non-Lewis 0.59536 ( 0.992% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95606) BD ( 1) C 1 - C 2 ( 50.08%) 0.7077* C 1 s( 26.06%)p 2.83( 73.84%)d 0.00( 0.10%) 0.0003 0.5103 -0.0014 -0.0133 -0.0001 -0.4366 0.0289 0.0057 0.0000 -0.3607 0.0021 0.0045 0.0004 -0.6454 -0.0167 0.0094 0.0011 0.0074 0.0012 0.0133 0.0033 0.0195 -0.0045 0.0013 -0.0009 0.0169 -0.0067 ( 49.92%) 0.7065* C 2 s( 25.56%)p 2.91( 74.31%)d 0.00( 0.13%) -0.0003 0.5055 0.0115 -0.0025 -0.0002 0.4002 0.0251 -0.0082 -0.0015 0.3214 0.0031 -0.0051 -0.0001 0.6915 -0.0262 -0.0090 -0.0007 0.0160 -0.0051 0.0210 -0.0002 0.0173 -0.0011 0.0129 -0.0062 0.0042 0.0037 2. (1.98183) BD ( 1) C 1 - C 7 ( 49.58%) 0.7041* C 1 s( 28.73%)p 2.48( 71.15%)d 0.00( 0.11%) 0.0003 0.5360 -0.0026 -0.0057 0.0001 0.8173 -0.0088 -0.0136 -0.0011 0.0952 -0.0133 0.0009 -0.0000 -0.1824 -0.0284 0.0047 0.0016 0.0040 0.0009 -0.0156 0.0043 -0.0009 -0.0016 0.0264 -0.0044 -0.0110 -0.0014 ( 50.42%) 0.7101* C 7 s( 26.07%)p 2.83( 73.83%)d 0.00( 0.10%) 0.0001 0.5105 -0.0031 0.0043 -0.0002 -0.8409 -0.0001 0.0094 0.0006 -0.0462 -0.0166 0.0027 0.0005 0.1639 -0.0433 -0.0009 -0.0009 0.0104 -0.0039 -0.0028 -0.0040 0.0006 0.0001 0.0243 -0.0005 -0.0161 0.0033 3. (1.98208) BD ( 1) C 1 - H 19 ( 60.05%) 0.7749* C 1 s( 22.48%)p 3.44( 77.43%)d 0.00( 0.09%) -0.0002 0.4740 0.0025 0.0098 -0.0000 -0.3610 0.0042 -0.0041 -0.0008 0.7813 0.0096 0.0071 0.0013 0.1823 -0.0124 0.0045 0.0004 -0.0159 -0.0048 -0.0036 -0.0020 0.0062 0.0028 -0.0186 -0.0016 -0.0144 0.0003 ( 39.95%) 0.6321* H 19 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 -0.0000 0.0072 -0.0167 -0.0053 4. (1.97960) BD ( 1) C 1 - H 20 ( 60.13%) 0.7754* C 1 s( 22.61%)p 3.42( 77.30%)d 0.00( 0.09%) -0.0002 0.4754 0.0037 0.0076 0.0000 -0.0934 0.0096 -0.0032 -0.0004 -0.4989 -0.0133 -0.0042 -0.0009 0.7176 -0.0013 0.0088 0.0008 -0.0005 0.0015 -0.0017 -0.0029 -0.0261 -0.0015 -0.0074 -0.0025 0.0114 0.0046 ( 39.87%) 0.6314* H 20 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0021 0.0001 0.0020 0.0093 -0.0166 5. (1.97458) BD ( 1) C 2 - C 3 ( 50.03%) 0.7073* C 2 s( 28.07%)p 2.56( 71.77%)d 0.01( 0.16%) 0.0003 0.5297 0.0075 -0.0066 -0.0001 0.5002 0.0264 -0.0110 -0.0019 0.0122 0.0172 -0.0027 0.0004 -0.6823 0.0269 0.0012 0.0009 0.0075 -0.0061 -0.0310 0.0017 -0.0023 0.0006 0.0202 -0.0064 0.0078 0.0047 ( 49.97%) 0.7069* C 3 s( 32.33%)p 2.09( 67.51%)d 0.00( 0.15%) -0.0001 0.5686 -0.0020 0.0034 0.0000 -0.7223 0.0240 0.0002 0.0015 -0.1725 0.0105 0.0032 0.0002 0.3505 -0.0017 0.0142 -0.0015 -0.0102 0.0054 -0.0308 -0.0062 -0.0014 -0.0004 -0.0037 0.0100 0.0177 0.0003 6. (1.98652) BD ( 1) C 2 - H 17 ( 60.12%) 0.7754* C 2 s( 23.18%)p 3.31( 76.73%)d 0.00( 0.09%) 0.0002 -0.4814 0.0098 -0.0040 -0.0001 0.2506 -0.0147 0.0068 0.0011 0.8205 0.0142 0.0057 0.0017 -0.1750 -0.0055 -0.0031 -0.0004 -0.0055 -0.0061 0.0023 -0.0000 0.0075 0.0025 0.0224 0.0026 0.0156 0.0028 ( 39.88%) 0.6315* H 17 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0035 -0.0001 -0.0058 -0.0179 0.0018 7. (1.98091) BD ( 1) C 2 - H 18 ( 60.75%) 0.7794* C 2 s( 23.03%)p 3.34( 76.89%)d 0.00( 0.09%) 0.0001 -0.4798 0.0074 -0.0040 -0.0000 0.7241 -0.0030 0.0097 0.0014 -0.4705 -0.0212 -0.0004 -0.0006 0.1501 0.0030 0.0012 0.0006 0.0221 0.0042 -0.0086 -0.0016 0.0087 -0.0002 -0.0019 -0.0048 0.0127 0.0029 ( 39.25%) 0.6265* H 18 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0016 -0.0002 -0.0157 0.0097 -0.0049 8. (1.98152) BD ( 1) C 3 - C 4 ( 50.48%) 0.7105* C 3 s( 37.36%)p 1.67( 62.49%)d 0.00( 0.15%) 0.0000 0.6112 0.0055 -0.0062 -0.0002 0.1444 0.0024 0.0034 0.0013 0.6915 -0.0243 0.0029 0.0028 -0.3521 0.0349 0.0106 0.0013 0.0168 0.0068 -0.0062 0.0009 0.0057 -0.0081 -0.0186 -0.0101 -0.0241 -0.0013 ( 49.52%) 0.7037* C 4 s( 39.45%)p 1.53( 60.31%)d 0.01( 0.24%) 0.0002 0.6280 0.0084 -0.0036 0.0001 -0.1798 0.0271 -0.0018 0.0003 -0.7278 0.0220 0.0098 -0.0021 -0.1969 0.0287 -0.0112 -0.0010 0.0152 0.0048 0.0070 -0.0037 -0.0171 0.0055 -0.0309 -0.0057 -0.0284 -0.0008 9. (1.91269) BD ( 2) C 3 - C 4 ( 48.51%) 0.6965* C 3 s( 0.09%)p99.99( 99.77%)d 1.50( 0.14%) 0.0002 -0.0187 -0.0214 -0.0114 -0.0009 0.3111 0.0226 0.0023 0.0036 0.3870 -0.0033 0.0087 0.0042 0.8628 0.0762 -0.0149 0.0028 0.0102 -0.0032 0.0153 -0.0014 0.0280 0.0065 -0.0017 -0.0068 0.0089 -0.0104 ( 51.49%) 0.7175* C 4 s( 0.02%)p99.99( 99.84%)d 5.82( 0.13%) 0.0001 -0.0046 0.0067 -0.0128 -0.0011 -0.2017 -0.0110 0.0082 -0.0033 -0.2095 0.0085 0.0077 -0.0048 0.9536 0.0631 0.0116 0.0018 0.0056 -0.0030 -0.0021 -0.0027 -0.0294 -0.0054 -0.0030 -0.0037 0.0179 -0.0068 10. (1.97208) BD ( 1) C 3 - C 10 ( 49.00%) 0.7000* C 3 s( 30.05%)p 2.32( 69.82%)d 0.00( 0.14%) -0.0000 0.5481 -0.0077 0.0009 -0.0001 0.5964 -0.0001 0.0098 -0.0015 -0.5811 0.0227 -0.0036 0.0017 0.0551 0.0326 0.0077 -0.0002 -0.0139 -0.0117 0.0161 0.0012 -0.0181 0.0037 0.0166 -0.0019 -0.0125 -0.0046 ( 51.00%) 0.7141* C 10 s( 29.25%)p 2.41( 70.62%)d 0.00( 0.13%) 0.0004 0.5407 0.0076 -0.0058 -0.0001 -0.6305 0.0170 0.0075 0.0015 0.5381 0.0176 -0.0092 -0.0016 -0.1316 0.0338 -0.0018 -0.0002 -0.0320 0.0045 0.0032 0.0013 0.0019 -0.0056 0.0007 0.0028 -0.0157 0.0001 11. (1.97235) BD ( 1) C 4 - H 5 ( 58.90%) 0.7674* C 4 s( 26.65%)p 2.75( 73.21%)d 0.01( 0.14%) -0.0004 0.5161 -0.0127 0.0042 -0.0007 -0.6141 -0.0050 0.0002 0.0022 0.5954 -0.0057 0.0026 -0.0004 0.0030 0.0189 0.0003 -0.0002 -0.0183 -0.0125 -0.0171 0.0019 0.0136 -0.0052 0.0145 -0.0017 -0.0142 -0.0034 ( 41.10%) 0.6411* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0030 0.0000 0.0170 -0.0112 -0.0023 12. (1.98028) BD ( 1) C 4 - C 6 ( 49.43%) 0.7031* C 4 s( 33.71%)p 1.96( 66.08%)d 0.01( 0.21%) -0.0001 0.5806 0.0060 -0.0028 0.0003 0.7381 -0.0171 -0.0075 -0.0020 0.2582 -0.0413 0.0053 0.0002 0.2167 -0.0110 -0.0130 -0.0034 -0.0032 0.0046 0.0435 -0.0016 -0.0024 0.0046 0.0053 0.0082 0.0012 0.0005 ( 50.57%) 0.7111* C 6 s( 27.06%)p 2.69( 72.80%)d 0.01( 0.14%) 0.0002 0.5199 0.0165 -0.0050 -0.0001 -0.5789 -0.0045 0.0064 0.0006 -0.1414 -0.0321 0.0035 -0.0002 -0.6092 0.0275 0.0007 0.0017 0.0155 -0.0079 0.0284 -0.0008 0.0060 0.0014 0.0138 -0.0004 -0.0000 0.0053 13. (1.96154) BD ( 1) C 6 - C 7 ( 49.46%) 0.7033* C 6 s( 26.91%)p 2.71( 72.97%)d 0.00( 0.12%) 0.0000 0.5187 0.0012 -0.0060 -0.0001 -0.1458 -0.0174 0.0037 0.0002 -0.4773 -0.0232 0.0129 0.0020 0.6921 -0.0220 -0.0090 0.0001 0.0129 -0.0061 -0.0095 0.0005 -0.0280 0.0043 -0.0061 -0.0002 0.0072 0.0033 ( 50.54%) 0.7109* C 7 s( 24.72%)p 3.04( 75.19%)d 0.00( 0.09%) 0.0002 0.4971 -0.0071 0.0013 -0.0003 0.1459 -0.0253 -0.0010 -0.0012 0.5508 -0.0256 -0.0036 -0.0004 -0.6520 -0.0280 0.0071 -0.0003 0.0026 0.0033 -0.0039 -0.0020 -0.0200 -0.0007 -0.0057 -0.0021 0.0192 -0.0069 14. (1.97881) BD ( 1) C 6 - H 15 ( 60.66%) 0.7789* C 6 s( 22.71%)p 3.40( 77.20%)d 0.00( 0.09%) -0.0000 0.4765 -0.0092 0.0034 -0.0001 0.8009 -0.0003 0.0071 0.0008 -0.1796 -0.0207 0.0044 0.0007 -0.3126 0.0017 -0.0026 -0.0023 -0.0146 0.0017 -0.0169 -0.0036 0.0042 0.0013 0.0133 0.0058 -0.0119 -0.0003 ( 39.34%) 0.6272* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0038 0.0002 -0.0179 0.0025 0.0073 15. (1.98001) BD ( 1) C 6 - H 16 ( 60.49%) 0.7777* C 6 s( 23.16%)p 3.31( 76.75%)d 0.00( 0.09%) -0.0003 0.4812 -0.0065 0.0067 0.0002 -0.0095 -0.0137 0.0034 -0.0003 0.8470 0.0113 0.0102 0.0016 0.2223 0.0107 0.0014 0.0011 -0.0063 0.0032 -0.0028 0.0006 0.0128 0.0015 -0.0222 -0.0040 -0.0129 -0.0024 ( 39.51%) 0.6286* H 16 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0009 0.0002 0.0001 -0.0173 -0.0036 16. (1.96689) BD ( 1) C 7 - H 8 ( 60.75%) 0.7794* C 7 s( 23.01%)p 3.34( 76.92%)d 0.00( 0.07%) -0.0003 0.4794 0.0133 -0.0078 0.0004 0.4122 0.0087 0.0080 0.0009 0.3026 0.0038 0.0055 0.0005 0.7121 0.0167 0.0137 0.0012 0.0067 0.0018 0.0168 0.0051 0.0117 0.0037 0.0038 -0.0005 0.0125 0.0036 ( 39.25%) 0.6265* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0021 0.0006 -0.0107 -0.0067 -0.0183 17. (1.97980) BD ( 1) C 7 - C 9 ( 50.31%) 0.7093* C 7 s( 25.92%)p 2.85( 73.97%)d 0.00( 0.11%) 0.0001 0.5091 -0.0024 0.0043 0.0000 0.3149 -0.0328 -0.0007 0.0000 -0.7749 0.0088 0.0072 -0.0011 -0.1943 -0.0327 0.0051 -0.0006 -0.0112 -0.0040 -0.0061 0.0033 0.0169 -0.0038 -0.0213 0.0026 -0.0101 -0.0010 ( 49.69%) 0.7049* C 9 s( 28.58%)p 2.50( 71.30%)d 0.00( 0.12%) 0.0003 0.5345 -0.0029 0.0061 0.0000 -0.2511 -0.0211 0.0080 0.0018 0.7641 -0.0069 -0.0125 -0.0001 0.2544 -0.0252 0.0000 0.0014 -0.0217 0.0056 -0.0022 -0.0026 0.0088 0.0019 -0.0196 0.0013 -0.0147 0.0017 18. (1.96100) BD ( 1) C 9 - C 10 ( 49.87%) 0.7062* C 9 s( 25.76%)p 2.88( 74.13%)d 0.00( 0.11%) -0.0003 -0.5074 0.0027 -0.0124 -0.0000 0.3353 0.0182 -0.0052 -0.0011 0.2106 -0.0291 -0.0006 0.0010 0.7637 -0.0075 -0.0094 -0.0006 0.0012 -0.0049 -0.0249 0.0055 -0.0034 -0.0031 -0.0055 0.0010 -0.0188 -0.0000 ( 50.13%) 0.7080* C 10 s( 25.76%)p 2.88( 74.14%)d 0.00( 0.10%) 0.0000 -0.5074 -0.0136 0.0017 0.0000 -0.3835 0.0233 0.0029 0.0005 -0.1257 -0.0298 0.0044 0.0010 -0.7595 0.0074 0.0108 0.0004 -0.0014 -0.0031 -0.0144 -0.0011 -0.0177 0.0067 0.0023 -0.0035 -0.0210 0.0011 19. (1.98253) BD ( 1) C 9 - H 13 ( 60.17%) 0.7757* C 9 s( 22.82%)p 3.38( 77.10%)d 0.00( 0.08%) -0.0002 0.4776 0.0045 -0.0067 0.0001 0.8753 0.0105 0.0097 0.0007 -0.0261 0.0135 -0.0029 0.0002 -0.0601 -0.0106 0.0014 -0.0002 0.0037 -0.0030 -0.0060 0.0009 -0.0005 -0.0008 0.0222 0.0057 -0.0150 -0.0017 ( 39.83%) 0.6311* H 13 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0017 0.0001 -0.0185 0.0009 0.0002 20. (1.98027) BD ( 1) C 9 - H 14 ( 59.99%) 0.7745* C 9 s( 22.72%)p 3.40( 77.19%)d 0.00( 0.09%) 0.0002 -0.4766 -0.0021 0.0095 0.0001 0.2375 0.0200 -0.0013 -0.0004 0.6073 -0.0019 0.0064 0.0013 -0.5883 -0.0039 -0.0050 -0.0004 -0.0105 -0.0009 0.0156 -0.0023 0.0209 0.0059 0.0057 0.0032 -0.0049 -0.0006 ( 40.01%) 0.6325* H 14 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0020 -0.0001 -0.0039 -0.0123 0.0132 21. (1.98101) BD ( 1) C 10 - H 11 ( 60.46%) 0.7776* C 10 s( 22.50%)p 3.44( 77.41%)d 0.00( 0.08%) 0.0001 -0.4743 0.0074 -0.0050 -0.0001 0.2943 0.0154 0.0001 -0.0000 0.8283 0.0084 0.0099 0.0017 0.0307 -0.0121 0.0026 0.0001 -0.0192 -0.0019 0.0010 -0.0000 0.0010 -0.0023 0.0134 0.0059 0.0151 0.0017 ( 39.54%) 0.6288* H 11 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0012 -0.0002 -0.0065 -0.0164 -0.0025 22. (1.97954) BD ( 1) C 10 - H 12 ( 60.55%) 0.7781* C 10 s( 22.37%)p 3.47( 77.54%)d 0.00( 0.09%) 0.0002 -0.4729 0.0107 -0.0031 0.0000 -0.6052 -0.0087 -0.0047 -0.0013 -0.0790 -0.0173 0.0039 0.0007 0.6344 0.0027 0.0069 0.0016 -0.0088 0.0016 0.0237 0.0055 0.0092 -0.0027 -0.0079 -0.0025 -0.0073 -0.0025 ( 39.45%) 0.6281* H 12 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0012 -0.0001 0.0100 0.0020 -0.0145 23. (1.99926) CR ( 1) C 1 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 0.0001 0.0000 -0.0000 -0.0000 0.0004 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 24. (1.99918) CR ( 1) C 2 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 -0.0001 -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 25. (1.99868) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0001 -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 26. (1.99868) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -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 27. (1.99924) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0003 0.0000 0.0000 0.0000 0.0001 -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 28. (1.99923) CR ( 1) C 7 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 0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99924) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 30. (1.99921) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0000 0.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 31. (0.00384) RY*( 1) C 1 s( 0.80%)p99.99( 95.05%)d 5.17( 4.15%) -0.0000 0.0049 0.0893 0.0060 -0.0001 0.0091 -0.2016 0.0128 -0.0179 -0.0192 0.9346 -0.0195 0.0322 0.0081 -0.1825 0.0269 0.0017 -0.0570 -0.1272 -0.0055 -0.0118 0.1071 0.0693 -0.0392 -0.0009 -0.0464 -0.0437 32. (0.00232) RY*( 2) C 1 s( 18.45%)p 4.08( 75.23%)d 0.34( 6.33%) -0.0000 0.0264 0.3399 -0.2612 0.0009 0.0069 -0.2176 -0.0023 -0.0620 0.0047 0.0724 -0.0252 -0.0102 -0.0122 0.8255 0.1112 0.0323 -0.0548 -0.1150 -0.0624 -0.1023 -0.0180 -0.0206 -0.0108 -0.0701 0.1181 0.1139 33. (0.00111) RY*( 3) C 1 s( 24.52%)p 2.08( 50.88%)d 1.00( 24.60%) 0.0000 -0.0139 0.4926 0.0482 0.0003 0.0187 0.3278 0.3987 -0.0969 0.0132 -0.0071 0.1441 -0.0076 0.0165 -0.1207 0.4427 0.0272 0.0604 0.0806 0.1250 0.2417 0.2255 -0.1291 0.0454 0.0158 0.2620 -0.1527 34. (0.00071) RY*( 4) C 1 s( 9.79%)p 8.49( 83.07%)d 0.73( 7.14%) -0.0000 -0.0034 0.1999 0.2407 -0.0023 0.0148 0.7270 -0.3505 -0.1252 0.0057 0.1931 -0.2154 -0.0481 -0.0047 0.1757 -0.2130 0.0325 0.0356 0.0178 0.0742 -0.1978 -0.1196 -0.0332 0.0528 0.0311 -0.0773 -0.0036 35. (0.00067) RY*( 5) C 1 s( 45.04%)p 0.95( 42.63%)d 0.27( 12.33%) 0.0000 -0.0049 0.6654 0.0867 -0.0038 -0.0242 -0.3168 -0.3224 0.1920 -0.0081 -0.1620 -0.1570 0.1345 -0.0078 -0.2501 -0.1086 0.2027 -0.0260 0.0849 -0.0098 0.1344 -0.0835 0.0770 0.1979 -0.0238 -0.2042 0.0547 36. (0.00031) RY*( 6) C 1 s( 16.15%)p 2.55( 41.20%)d 2.64( 42.64%) -0.0000 0.0050 0.0228 0.4012 0.0016 0.0075 -0.0859 0.3610 -0.0173 0.0006 -0.0258 -0.4936 0.0451 -0.0221 0.0106 0.1590 0.0414 0.0311 0.2070 -0.1310 -0.2065 -0.1811 0.3155 -0.3200 -0.2790 0.0555 0.0850 37. (0.00021) RY*( 7) C 1 s( 10.38%)p 3.81( 39.53%)d 4.83( 50.09%) 0.0000 -0.0084 -0.1667 0.2754 -0.0089 -0.0056 -0.0061 -0.4151 0.1786 0.0084 0.0604 0.1847 0.0210 -0.0034 0.0284 0.2609 0.2895 0.3285 -0.1061 -0.3125 0.1585 -0.0326 -0.0079 0.0196 -0.2057 0.4553 0.0883 38. (0.00018) RY*( 8) C 1 s( 3.19%)p 8.17( 26.03%)d22.21( 70.78%) -0.0000 0.0064 0.1501 0.0964 -0.0001 -0.0014 -0.0714 0.1904 -0.1824 0.0012 -0.0319 0.3688 0.0013 0.0021 -0.0009 -0.2201 -0.0141 0.6957 -0.2340 0.1695 -0.1973 -0.0510 0.2156 -0.0167 -0.1040 -0.1968 0.0505 39. (0.00015) RY*( 9) C 1 s( 17.47%)p 0.97( 17.00%)d 3.75( 65.52%) -0.0000 0.0040 0.0650 0.4126 0.0160 0.0116 0.0078 0.1778 0.1340 -0.0076 0.0086 0.3173 -0.0947 -0.0188 0.0194 -0.0916 0.0371 -0.3757 -0.2542 0.1642 0.0911 -0.2058 -0.1150 -0.1210 0.1416 0.0217 0.5687 40. (0.00008) RY*(10) C 1 s( 5.13%)p 7.84( 40.22%)d10.66( 54.65%) 41. (0.00005) RY*(11) C 1 s( 2.18%)p 9.41( 20.52%)d35.45( 77.30%) 42. (0.00004) RY*(12) C 1 s( 5.14%)p 9.89( 50.84%)d 8.56( 44.02%) 43. (0.00001) RY*(13) C 1 s( 1.84%)p11.47( 21.11%)d41.88( 77.05%) 44. (0.00001) RY*(14) C 1 s( 22.28%)p 1.18( 26.31%)d 2.31( 51.41%) 45. (0.00000) RY*(15) C 1 s( 0.36%)p34.03( 12.32%)d99.99( 87.32%) 46. (0.00000) RY*(16) C 1 s( 1.34%)p59.91( 80.38%)d13.62( 18.27%) 47. (0.00001) RY*(17) C 1 s( 1.82%)p 3.98( 7.23%)d50.05( 90.95%) 48. (0.00001) RY*(18) C 1 s( 2.68%)p16.86( 45.18%)d19.46( 52.14%) 49. (0.00001) RY*(19) C 1 s( 1.49%)p 6.01( 8.94%)d60.20( 89.57%) 50. (0.00000) RY*(20) C 1 s( 98.39%)p 0.01( 0.61%)d 0.01( 1.00%) 51. (0.00001) RY*(21) C 1 s( 1.62%)p56.63( 91.54%)d 4.24( 6.85%) 52. (0.00001) RY*(22) C 1 s( 10.07%)p 2.43( 24.44%)d 6.50( 65.49%) 53. (0.00533) RY*( 1) C 2 s( 0.04%)p99.99( 95.20%)d99.99( 4.76%) 0.0000 0.0023 0.0168 -0.0121 -0.0008 -0.0085 0.3081 0.0093 0.0110 0.0274 -0.9066 0.0214 -0.0249 -0.0089 0.1755 0.0441 0.0136 0.0245 0.1578 -0.0290 -0.0246 0.0495 -0.0909 -0.0575 -0.0797 -0.0130 0.0091 54. (0.00297) RY*( 2) C 2 s( 10.87%)p 7.08( 77.01%)d 1.11( 12.12%) -0.0000 0.0278 0.1433 0.2956 0.0013 0.0184 -0.7734 -0.0786 -0.0455 0.0116 -0.1940 -0.0463 -0.0535 0.0071 0.2472 0.2403 -0.0415 0.0808 0.0737 -0.0082 -0.0205 -0.1091 -0.0907 -0.0069 0.0901 -0.1849 -0.2150 55. (0.00121) RY*( 3) C 2 s( 2.85%)p27.61( 78.60%)d 6.52( 18.55%) -0.0000 0.0161 0.1676 0.0047 -0.0104 -0.0009 -0.3025 0.0437 -0.0567 -0.0164 -0.2329 -0.0576 0.1118 -0.0339 -0.6935 -0.2930 0.2263 -0.1387 0.0200 0.0977 0.0147 0.2653 -0.1633 0.1152 -0.0065 0.2026 -0.0684 56. (0.00078) RY*( 4) C 2 s( 14.24%)p 5.23( 74.56%)d 0.79( 11.19%) -0.0000 -0.0035 0.0790 0.3690 -0.0055 0.0032 0.2214 -0.0368 -0.0625 0.0034 0.0020 0.1182 -0.0503 -0.0074 -0.4782 0.6655 0.0573 0.0409 -0.0639 -0.1548 -0.1340 -0.1794 0.0564 -0.1462 0.0596 0.0606 0.0152 57. (0.00034) RY*( 5) C 2 s( 17.62%)p 2.19( 38.62%)d 2.48( 43.76%) 0.0000 -0.0099 0.3244 0.2656 0.0167 -0.0172 0.1167 0.0781 0.0356 -0.0101 0.0885 -0.4885 0.1073 0.0033 0.1472 0.1660 -0.2401 -0.0866 -0.0750 0.0192 0.0312 0.2702 -0.3624 0.2625 -0.0753 0.0744 0.3723 58. (0.00031) RY*( 6) C 2 s( 32.42%)p 0.48( 15.49%)d 1.61( 52.09%) 0.0000 0.0037 -0.3580 0.4412 -0.0371 -0.0007 -0.0060 -0.0307 -0.2876 0.0021 0.0279 0.0623 -0.1578 0.0109 0.1503 -0.0971 -0.0976 -0.1561 0.1076 -0.2023 0.2970 0.2615 0.0861 -0.0740 -0.0317 0.5101 -0.1150 59. (0.00019) RY*( 7) C 2 s( 20.64%)p 1.54( 31.75%)d 2.31( 47.61%) 0.0000 -0.0066 0.3812 0.2460 0.0224 -0.0089 0.0599 -0.2054 0.0875 -0.0106 0.0633 0.4729 -0.0732 -0.0010 0.0827 -0.1251 -0.0914 -0.1186 -0.0110 0.0010 -0.3032 0.3994 0.2669 0.1245 -0.3012 -0.1745 -0.0513 60. (0.00015) RY*( 8) C 2 s( 33.20%)p 0.82( 27.23%)d 1.19( 39.57%) -0.0000 -0.0031 -0.1636 0.5520 0.0212 0.0118 0.0849 0.1732 0.0293 0.0080 -0.0316 -0.1676 -0.1331 -0.0237 -0.1458 -0.4055 -0.0305 0.2930 -0.0967 0.2644 0.0008 -0.1256 0.0725 -0.2313 -0.0734 -0.3603 0.1446 61. (0.00013) RY*( 9) C 2 s( 9.85%)p 2.01( 19.76%)d 7.14( 70.39%) 0.0000 -0.0056 0.3124 0.0236 -0.0178 -0.0247 -0.0114 -0.3378 -0.0443 -0.0060 -0.0719 0.1782 -0.0222 0.0002 0.0526 -0.1884 -0.0710 0.4939 -0.2775 0.0768 0.0945 -0.3184 -0.0079 0.1225 0.0556 0.4705 0.1651 62. (0.00011) RY*(10) C 2 s( 12.14%)p 4.60( 55.79%)d 2.64( 32.08%) -0.0000 0.0180 0.3173 0.1413 0.0191 0.0053 -0.0490 0.5929 0.2750 0.0040 0.0308 0.2412 0.1354 0.0130 0.1478 -0.1483 0.0828 -0.2565 0.0813 -0.1362 -0.0248 -0.2992 -0.0385 -0.2472 0.0368 0.2586 0.0938 63. (0.00005) RY*(11) C 2 s( 3.45%)p 5.17( 17.84%)d22.79( 78.71%) 64. (0.00004) RY*(12) C 2 s( 1.79%)p18.14( 32.56%)d36.58( 65.65%) 65. (0.00003) RY*(13) C 2 s( 8.14%)p 3.86( 31.40%)d 7.43( 60.47%) 66. (0.00000) RY*(14) C 2 s( 1.61%)p 2.59( 4.15%)d58.71( 94.24%) 67. (0.00001) RY*(15) C 2 s( 2.06%)p 4.95( 10.20%)d42.59( 87.74%) 68. (0.00000) RY*(16) C 2 s( 14.28%)p 0.38( 5.40%)d 5.63( 80.32%) 69. (0.00001) RY*(17) C 2 s( 2.10%)p 6.32( 13.25%)d40.35( 84.65%) 70. (0.00000) RY*(18) C 2 s( 98.20%)p 0.01( 0.65%)d 0.01( 1.15%) 71. (0.00000) RY*(19) C 2 s( 6.71%)p13.17( 88.46%)d 0.72( 4.83%) 72. (0.00000) RY*(20) C 2 s( 2.09%)p 3.33( 6.98%)d43.43( 90.93%) 73. (0.00000) RY*(21) C 2 s( 2.75%)p32.67( 89.82%)d 2.70( 7.43%) 74. (0.00000) RY*(22) C 2 s( 3.11%)p27.56( 85.58%)d 3.65( 11.32%) 75. (0.00506) RY*( 1) C 3 s( 1.10%)p84.57( 93.02%)d 5.35( 5.88%) -0.0000 0.0350 -0.0326 0.0932 -0.0039 0.0446 -0.3438 -0.0946 -0.0646 0.0461 0.2957 -0.0159 -0.0940 0.0537 -0.8255 0.1012 -0.0605 -0.0517 0.1051 0.0394 0.0035 -0.0680 -0.0259 -0.0622 0.0975 0.1266 0.0939 76. (0.00314) RY*( 2) C 3 s( 4.51%)p19.86( 89.55%)d 1.32( 5.94%) 0.0000 0.0094 0.2008 -0.0682 0.0032 0.0041 -0.5140 -0.1547 0.0102 -0.0237 -0.7443 -0.1277 0.1019 0.0262 0.0091 0.1477 -0.0587 -0.0311 0.0954 0.0088 -0.0513 0.0921 -0.0029 -0.0874 0.1510 0.0394 0.0782 77. (0.00215) RY*( 3) C 3 s( 0.01%)p99.99( 94.15%)d99.99( 5.84%) -0.0000 0.0077 0.0080 -0.0004 0.0015 0.0298 0.6887 0.0250 -0.1115 -0.0010 -0.4386 -0.2687 0.0099 0.0107 -0.4296 0.0629 -0.0024 0.0076 -0.1923 -0.0200 0.0662 0.0309 -0.0454 -0.0484 -0.0175 0.0948 0.0438 78. (0.00130) RY*( 4) C 3 s( 34.92%)p 0.78( 27.33%)d 1.08( 37.74%) 0.0000 0.0078 0.5747 -0.1370 -0.0117 0.0103 0.0580 0.0301 -0.0112 -0.0129 -0.0279 0.4050 0.0746 0.0199 -0.1950 -0.2442 -0.0149 0.0114 0.1613 -0.1602 0.1701 0.2584 -0.1750 0.1091 -0.3257 -0.2608 0.1153 79. (0.00096) RY*( 5) C 3 s( 31.69%)p 0.85( 26.83%)d 1.31( 41.47%) -0.0000 0.0007 0.5580 -0.0718 -0.0193 -0.0084 -0.1259 0.2599 0.0390 0.0215 0.1107 -0.3817 -0.1474 0.0215 0.0024 -0.0397 -0.0348 0.1227 -0.3449 0.0154 0.1205 -0.3811 0.2886 0.1515 0.0653 -0.0896 -0.0472 80. (0.00081) RY*( 6) C 3 s( 13.45%)p 2.96( 39.85%)d 3.47( 46.70%) -0.0000 -0.0100 0.3655 0.0258 -0.0118 0.0223 0.2392 -0.4506 -0.0805 0.0043 0.1071 0.2630 -0.0204 -0.0042 0.0739 0.1930 0.0863 -0.2337 0.0615 -0.1745 -0.2106 -0.1323 0.3767 -0.3163 0.2515 0.0901 -0.0555 81. (0.00051) RY*( 7) C 3 s( 0.29%)p93.72( 27.15%)d99.99( 72.56%) -0.0000 -0.0022 0.0421 -0.0333 0.0029 0.0095 0.0638 0.4218 0.0011 0.0019 -0.0196 -0.0631 0.0686 0.0002 -0.0263 -0.2716 0.0768 -0.2778 0.3947 -0.0800 0.2107 -0.0400 -0.1298 -0.2161 0.5230 -0.0514 -0.3171 82. (0.00033) RY*( 8) C 3 s( 2.95%)p19.79( 58.32%)d13.14( 38.73%) 0.0000 0.0036 -0.0888 0.1418 -0.0384 -0.0089 -0.0213 0.4068 -0.1121 -0.0006 -0.2523 0.5506 0.0473 0.0025 -0.1474 0.1166 -0.0150 0.1410 -0.0325 0.2813 -0.1124 -0.1649 0.3751 0.0457 -0.1008 0.0101 -0.3073 83. (0.00023) RY*( 9) C 3 s( 50.37%)p 0.53( 26.77%)d 0.45( 22.86%) 0.0000 -0.0155 0.2383 0.6647 -0.0699 0.0079 0.0469 0.2136 -0.0354 0.0068 0.0334 0.0304 -0.0096 0.0093 0.1387 0.3198 -0.3079 -0.0774 -0.0151 -0.0557 -0.1401 -0.0728 -0.4251 -0.0372 0.0273 0.0119 0.1064 84. (0.00010) RY*(10) C 3 s( 2.68%)p 3.79( 10.16%)d32.50( 87.16%) 85. (0.00008) RY*(11) C 3 s( 20.80%)p 0.53( 10.94%)d 3.28( 68.26%) 86. (0.00006) RY*(12) C 3 s( 3.02%)p 8.56( 25.81%)d23.60( 71.17%) 87. (0.00005) RY*(13) C 3 s( 2.11%)p 4.50( 9.51%)d41.85( 88.37%) 88. (0.00003) RY*(14) C 3 s( 15.06%)p 1.55( 23.41%)d 4.09( 61.53%) 89. (0.00004) RY*(15) C 3 s( 5.98%)p 7.21( 43.13%)d 8.51( 50.89%) 90. (0.00003) RY*(16) C 3 s( 0.59%)p40.02( 23.58%)d99.99( 75.83%) 91. (0.00001) RY*(17) C 3 s( 0.68%)p99.99( 72.99%)d38.53( 26.33%) 92. (0.00000) RY*(18) C 3 s( 3.04%)p28.50( 86.51%)d 3.45( 10.46%) 93. (0.00001) RY*(19) C 3 s( 0.53%)p99.99( 72.36%)d51.19( 27.11%) 94. (0.00001) RY*(20) C 3 s( 1.69%)p 9.45( 15.98%)d48.68( 82.33%) 95. (0.00000) RY*(21) C 3 s( 99.04%)p 0.00( 0.20%)d 0.01( 0.75%) 96. (0.00001) RY*(22) C 3 s( 5.66%)p 4.04( 22.85%)d12.64( 71.49%) 97. (0.00719) RY*( 1) C 4 s( 1.96%)p48.35( 94.69%)d 1.71( 3.35%) -0.0000 0.0054 0.1335 0.0416 -0.0014 -0.0310 0.6533 -0.1437 0.0167 -0.0057 -0.2640 0.0041 0.0181 0.0479 -0.6513 -0.0331 -0.0237 -0.0177 0.1378 0.0148 0.0079 0.0060 0.0155 -0.0561 0.0664 0.0114 0.0774 98. (0.00289) RY*( 2) C 4 s( 1.16%)p77.76( 90.11%)d 7.54( 8.73%) -0.0000 0.0195 0.0733 0.0758 -0.0099 -0.0335 -0.6314 -0.0511 0.0852 -0.0341 0.0737 -0.1073 0.1595 0.0241 -0.6685 -0.0025 -0.0228 0.0884 -0.2409 0.0817 0.0141 0.0462 -0.0562 0.0241 -0.0196 0.0616 0.0672 99. (0.00141) RY*( 3) C 4 s( 3.00%)p30.06( 90.25%)d 2.25( 6.74%) 0.0000 0.0118 0.1728 -0.0027 -0.0013 0.0249 0.2569 -0.0531 -0.1120 0.0362 0.8415 -0.2435 -0.1511 0.0085 -0.0683 -0.1353 -0.0768 0.0498 -0.1798 0.0021 0.0454 -0.1553 -0.0042 -0.0108 0.0330 0.0686 0.0229 100. (0.00080) RY*( 4) C 4 s( 47.71%)p 0.65( 31.25%)d 0.44( 21.04%) 0.0000 -0.0098 0.6503 0.2327 -0.0025 -0.0010 -0.0604 0.0248 -0.0217 0.0206 0.0732 0.4238 -0.0896 -0.0064 0.0322 0.3356 -0.0232 0.0469 0.0631 0.1120 -0.1134 -0.0942 0.1791 -0.0049 -0.2527 -0.2577 0.0872 101. (0.00048) RY*( 5) C 4 s( 27.33%)p 0.95( 25.97%)d 1.71( 46.70%) -0.0000 0.0119 -0.0559 0.5186 -0.0334 0.0206 0.1243 0.3319 -0.1711 -0.0086 0.0987 0.1265 0.2126 0.0173 0.0047 0.1083 -0.1457 0.2348 -0.0981 -0.2553 0.0830 0.4781 -0.2303 0.0125 0.1798 -0.0223 -0.1251 102. (0.00034) RY*( 6) C 4 s( 12.45%)p 2.50( 31.12%)d 4.53( 56.43%) -0.0000 -0.0033 -0.2307 0.2667 0.0101 0.0048 0.0205 -0.5230 0.0113 -0.0018 -0.0514 -0.0213 0.0218 0.0084 0.1076 -0.0265 -0.1454 0.3712 -0.0869 -0.1239 0.3457 -0.0340 0.3218 0.2370 -0.1696 -0.1305 0.2783 103. (0.00023) RY*( 7) C 4 s( 2.01%)p 5.29( 10.64%)d43.43( 87.35%) -0.0000 0.0113 0.0289 0.1374 -0.0166 0.0217 -0.0765 0.1818 -0.0126 -0.0164 0.0294 -0.2297 -0.0487 0.0163 -0.0676 0.0342 0.0678 -0.6188 0.1121 -0.4536 0.3304 0.0770 0.1921 -0.0976 -0.1893 -0.1486 0.2298 104. (0.00017) RY*( 8) C 4 s( 31.06%)p 1.31( 40.65%)d 0.91( 28.29%) -0.0000 0.0004 0.4178 0.3688 0.0068 -0.0109 -0.0692 -0.2950 -0.0077 -0.0211 -0.2283 -0.4635 -0.0958 -0.0113 0.1828 -0.0537 -0.0388 -0.1860 0.0028 0.0169 -0.1264 -0.0079 -0.1129 0.2879 0.2885 0.1411 -0.1823 105. (0.00013) RY*( 9) C 4 s( 6.26%)p 6.74( 42.21%)d 8.23( 51.53%) -0.0000 -0.0017 -0.0335 0.2430 -0.0492 -0.0244 -0.0604 0.2015 -0.2701 -0.0077 -0.0409 0.2620 -0.0547 -0.0100 -0.0350 -0.4161 -0.2377 -0.1600 0.1258 0.2737 0.1514 -0.0925 0.2979 0.0940 -0.1305 0.4938 -0.0950 106. (0.00011) RY*(10) C 4 s( 2.69%)p 7.09( 19.08%)d29.05( 78.22%) -0.0000 -0.0255 -0.0155 0.1613 0.0055 -0.0163 -0.0440 -0.2535 -0.0907 0.0121 0.0733 -0.0650 0.1700 0.0165 0.1160 -0.2526 0.0039 -0.1560 0.1236 0.4958 0.0176 0.3224 -0.0433 -0.5160 0.0725 -0.3010 0.1687 107. (0.00006) RY*(11) C 4 s( 7.14%)p 6.39( 45.62%)d 6.62( 47.24%) 108. (0.00004) RY*(12) C 4 s( 3.48%)p 3.02( 10.49%)d24.75( 86.04%) 109. (0.00004) RY*(13) C 4 s( 11.18%)p 5.37( 59.98%)d 2.58( 28.84%) 110. (0.00000) RY*(14) C 4 s( 98.94%)p 0.01( 0.64%)d 0.00( 0.42%) 111. (0.00000) RY*(15) C 4 s( 2.72%)p32.07( 87.16%)d 3.72( 10.12%) 112. (0.00001) RY*(16) C 4 s( 5.52%)p 1.59( 8.78%)d15.52( 85.70%) 113. (0.00001) RY*(17) C 4 s( 23.38%)p 0.21( 4.98%)d 3.06( 71.64%) 114. (0.00000) RY*(18) C 4 s( 2.55%)p36.48( 92.86%)d 1.81( 4.60%) 115. (0.00000) RY*(19) C 4 s( 1.62%)p12.95( 20.96%)d47.86( 77.42%) 116. (0.00001) RY*(20) C 4 s( 1.98%)p 1.56( 3.09%)d47.84( 94.93%) 117. (0.00000) RY*(21) C 4 s( 4.72%)p18.23( 86.12%)d 1.94( 9.16%) 118. (0.00001) RY*(22) C 4 s( 1.31%)p 2.99( 3.92%)d72.25( 94.77%) 119. (0.00160) RY*( 1) H 5 s( 99.61%)p 0.00( 0.39%) -0.0037 0.9980 -0.0000 0.0039 -0.0622 0.0077 120. (0.00022) RY*( 2) H 5 s( 34.97%)p 1.86( 65.03%) 0.0025 -0.0080 0.5913 -0.0575 -0.0323 0.8037 121. (0.00012) RY*( 3) H 5 s( 58.25%)p 0.72( 41.75%) 0.0048 0.0170 0.7630 -0.2389 0.1861 -0.5708 122. (0.00007) RY*( 4) H 5 s( 0.52%)p99.99( 99.48%) 123. (0.00005) RY*( 5) H 5 s( 6.70%)p13.92( 93.30%) 124. (0.00465) RY*( 1) C 6 s( 4.14%)p22.25( 92.09%)d 0.91( 3.77%) -0.0000 0.0227 0.1780 0.0958 -0.0022 0.0015 -0.2748 0.0670 -0.0203 -0.0335 0.8991 -0.0010 0.0426 -0.0098 0.1663 0.0354 0.0140 0.0125 0.0670 0.0210 0.0293 0.0230 0.0394 -0.1125 -0.0971 -0.0414 -0.0764 125. (0.00285) RY*( 2) C 6 s( 5.42%)p15.32( 83.03%)d 2.13( 11.55%) 0.0000 0.0123 0.1573 0.1710 0.0071 -0.0023 0.7949 0.1423 0.0093 -0.0087 0.1094 0.0023 0.0327 0.0226 0.3192 0.2023 -0.1472 0.1432 0.0507 -0.0600 -0.1240 0.0495 0.0714 0.0374 0.0982 -0.2160 -0.0905 126. (0.00122) RY*( 3) C 6 s( 0.21%)p99.99( 86.14%)d65.21( 13.65%) -0.0000 0.0227 -0.0211 0.0246 -0.0230 -0.0136 0.3782 -0.1620 0.1205 0.0075 0.2621 0.0977 0.0174 -0.0245 -0.7094 -0.2595 0.1664 -0.0929 0.1967 0.0090 -0.1894 -0.0967 0.0751 0.0456 -0.0290 0.1560 -0.1046 127. (0.00089) RY*( 4) C 6 s( 8.29%)p 9.95( 82.48%)d 1.11( 9.23%) -0.0000 -0.0031 -0.0197 0.2870 -0.0090 -0.0002 -0.1456 0.3661 0.1500 0.0041 -0.0151 0.0927 0.0079 -0.0068 -0.4386 0.6674 0.0180 0.1357 -0.1117 0.1077 0.0802 0.0159 0.0908 0.0625 0.1606 -0.0380 0.0616 128. (0.00039) RY*( 5) C 6 s( 31.96%)p 0.24( 7.64%)d 1.89( 60.40%) 0.0000 -0.0000 0.3113 0.4717 -0.0121 0.0234 0.0367 -0.1593 -0.0421 0.0105 -0.0565 0.0883 0.1001 0.0086 0.0985 -0.0628 -0.1122 0.1250 -0.2202 0.2881 -0.1118 -0.0370 -0.1083 0.0830 -0.2115 0.5663 0.2428 129. (0.00027) RY*( 6) C 6 s( 19.65%)p 2.17( 42.66%)d 1.92( 37.69%) -0.0000 -0.0001 -0.1391 0.4208 -0.0115 -0.0062 -0.0974 0.2551 0.2157 -0.0033 -0.0707 -0.4653 0.0860 0.0045 0.0612 -0.2614 -0.0664 -0.2755 0.0100 0.2540 -0.1815 -0.1838 -0.0689 -0.0814 0.2302 -0.0747 -0.3158 130. (0.00022) RY*( 7) C 6 s( 12.51%)p 2.03( 25.34%)d 4.97( 62.15%) -0.0000 0.0015 -0.0704 0.3466 -0.0087 -0.0144 -0.0355 -0.3831 0.1707 -0.0077 0.0265 0.2447 0.0731 -0.0064 -0.0595 -0.0433 -0.0679 0.0496 -0.2571 -0.3230 0.2330 0.1459 -0.4685 0.0491 0.1125 -0.2138 -0.3046 131. (0.00018) RY*( 8) C 6 s( 29.22%)p 0.81( 23.67%)d 1.61( 47.11%) 0.0000 -0.0073 0.5238 -0.1319 0.0190 0.0144 0.0176 0.2109 -0.0600 0.0159 -0.0205 -0.1441 -0.1014 -0.0083 -0.2259 -0.3154 0.0762 0.2852 -0.4401 -0.0043 0.0892 -0.2159 -0.0914 -0.1425 0.0886 -0.3053 0.1085 132. (0.00010) RY*( 9) C 6 s( 12.69%)p 4.20( 53.29%)d 2.68( 34.02%) 133. (0.00006) RY*(10) C 6 s( 1.37%)p15.68( 21.52%)d56.21( 77.11%) 134. (0.00005) RY*(11) C 6 s( 6.00%)p 6.47( 38.79%)d 9.21( 55.21%) 135. (0.00004) RY*(12) C 6 s( 6.76%)p 5.73( 38.71%)d 8.07( 54.53%) 136. (0.00001) RY*(13) C 6 s( 5.24%)p 1.90( 9.96%)d16.18( 84.80%) 137. (0.00002) RY*(14) C 6 s( 16.09%)p 2.88( 46.36%)d 2.33( 37.55%) 138. (0.00002) RY*(15) C 6 s( 1.06%)p18.72( 19.76%)d75.00( 79.18%) 139. (0.00000) RY*(16) C 6 s( 3.05%)p20.61( 62.90%)d11.16( 34.05%) 140. (0.00000) RY*(17) C 6 s( 11.31%)p 0.95( 10.79%)d 6.89( 77.90%) 141. (0.00000) RY*(18) C 6 s( 2.32%)p 6.00( 13.92%)d36.10( 83.76%) 142. (0.00001) RY*(19) C 6 s( 14.95%)p 4.21( 62.93%)d 1.48( 22.12%) 143. (0.00001) RY*(20) C 6 s( 7.03%)p 0.80( 5.61%)d12.43( 87.36%) 144. (0.00001) RY*(21) C 6 s( 1.91%)p37.61( 72.01%)d13.62( 26.08%) 145. (0.00000) RY*(22) C 6 s( 98.97%)p 0.01( 0.67%)d 0.00( 0.36%) 146. (0.00256) RY*( 1) C 7 s( 1.04%)p83.56( 87.02%)d11.46( 11.94%) 0.0000 -0.0462 0.0769 -0.0486 0.0038 0.0243 -0.4663 -0.0190 -0.0626 0.0171 -0.1887 -0.0853 -0.0518 0.0467 -0.7680 -0.0400 -0.0914 -0.0805 -0.0306 -0.1840 -0.1190 -0.1930 -0.0754 -0.0183 -0.0029 -0.1262 -0.0690 147. (0.00191) RY*( 2) C 7 s( 12.37%)p 6.31( 78.08%)d 0.77( 9.55%) 0.0000 -0.0046 0.3354 0.1053 -0.0084 0.0071 0.5040 -0.1218 -0.0346 -0.0229 -0.6028 -0.1057 0.0566 -0.0013 -0.1419 0.3313 0.0509 -0.1620 -0.0013 0.0467 0.0677 -0.1143 -0.0016 -0.0459 -0.1115 0.1836 -0.0350 148. (0.00137) RY*( 3) C 7 s( 4.35%)p20.47( 88.95%)d 1.54( 6.70%) 0.0000 -0.0026 0.2066 -0.0262 -0.0092 -0.0128 -0.5812 0.1715 0.1036 -0.0117 -0.5140 0.0441 0.0578 0.0046 0.4848 0.0651 -0.0515 -0.0685 -0.0485 0.0411 -0.0931 -0.0213 0.1414 0.0530 0.1607 0.0150 -0.0172 149. (0.00132) RY*( 4) C 7 s( 3.28%)p18.18( 59.73%)d11.26( 36.99%) -0.0000 0.0075 0.1526 0.0975 0.0013 -0.0070 -0.1089 0.1513 0.0139 -0.0156 0.3170 -0.6443 -0.0086 -0.0003 0.0786 0.2003 0.0004 -0.0611 0.3579 0.1160 -0.1324 -0.3578 0.0484 0.1595 -0.0487 0.2080 0.0754 150. (0.00094) RY*( 5) C 7 s( 1.19%)p54.22( 64.60%)d28.71( 34.20%) 0.0000 0.0006 0.0960 0.0519 0.0036 -0.0318 -0.2672 -0.5964 0.1521 0.0085 0.2120 0.1707 -0.0740 0.0135 0.0975 0.3163 -0.0741 -0.1210 0.1987 -0.1680 0.1130 0.0549 -0.0760 -0.3620 -0.0661 0.2731 -0.1677 151. (0.00075) RY*( 6) C 7 s( 64.79%)p 0.40( 26.10%)d 0.14( 9.10%) -0.0000 0.0011 0.7846 0.1798 -0.0061 -0.0022 0.0349 0.2049 -0.0072 0.0141 0.2911 0.2868 -0.1768 -0.0189 -0.0305 -0.0261 0.1317 -0.0369 0.0256 -0.1074 0.0072 0.0759 -0.0590 0.0236 0.1050 -0.2010 0.1275 152. (0.00043) RY*( 7) C 7 s( 3.81%)p 3.71( 14.14%)d21.52( 82.05%) -0.0000 0.0018 -0.0599 0.1853 0.0139 0.0021 0.0520 -0.3137 0.0065 0.0069 0.0674 -0.1093 -0.0840 -0.0002 -0.0488 0.1175 -0.0211 -0.1130 -0.3798 -0.0222 -0.4257 0.0906 0.2782 -0.0038 0.4070 0.0514 0.4773 153. (0.00036) RY*( 8) C 7 s( 3.87%)p 4.32( 16.72%)d20.53( 79.42%) 0.0000 0.0018 0.0407 0.1921 0.0112 -0.0045 -0.0912 0.0058 0.1499 0.0075 0.1049 -0.3231 -0.0943 0.0011 0.0528 0.0296 -0.0911 -0.1306 -0.6329 0.0963 0.5120 -0.0434 -0.2895 0.0236 0.0628 -0.0406 -0.1149 154. (0.00027) RY*( 9) C 7 s( 3.74%)p17.48( 65.36%)d 8.26( 30.90%) -0.0000 0.0258 0.1851 0.0199 0.0456 0.0049 0.1228 -0.3632 -0.1605 -0.0027 -0.0477 -0.2082 0.1517 0.0047 0.2247 -0.5531 -0.2361 -0.0492 0.0248 -0.3756 0.0614 -0.2786 0.1759 -0.0270 -0.0267 -0.2180 -0.0595 155. (0.00013) RY*(10) C 7 s( 40.61%)p 0.81( 32.95%)d 0.65( 26.44%) 0.0000 -0.0005 -0.2040 0.5992 0.0738 -0.0000 -0.0239 0.0565 -0.1779 0.0032 -0.1038 0.1644 -0.4188 0.0096 -0.0070 -0.2313 -0.1651 -0.3037 0.2357 0.3069 0.0552 -0.0714 0.0759 -0.0772 0.0058 0.0099 -0.0489 156. (0.00007) RY*(11) C 7 s( 31.05%)p 0.75( 23.16%)d 1.47( 45.79%) 157. (0.00006) RY*(12) C 7 s( 1.83%)p10.32( 18.89%)d43.33( 79.28%) 158. (0.00003) RY*(13) C 7 s( 0.75%)p32.07( 23.94%)d99.99( 75.32%) 159. (0.00004) RY*(14) C 7 s( 3.35%)p14.71( 49.27%)d14.14( 47.38%) 160. (0.00001) RY*(15) C 7 s( 6.14%)p 4.15( 25.51%)d11.13( 68.35%) 161. (0.00001) RY*(16) C 7 s( 2.91%)p 3.48( 10.13%)d29.89( 86.96%) 162. (0.00001) RY*(17) C 7 s( 7.10%)p11.36( 80.70%)d 1.72( 12.20%) 163. (0.00001) RY*(18) C 7 s( 0.43%)p16.76( 7.22%)d99.99( 92.35%) 164. (0.00001) RY*(19) C 7 s( 0.10%)p99.99( 32.57%)d99.99( 67.32%) 165. (0.00001) RY*(20) C 7 s( 3.53%)p17.74( 62.57%)d 9.61( 33.91%) 166. (0.00001) RY*(21) C 7 s( 4.86%)p 6.56( 31.91%)d13.00( 63.23%) 167. (0.00000) RY*(22) C 7 s( 99.18%)p 0.01( 0.56%)d 0.00( 0.26%) 168. (0.00086) RY*( 1) H 8 s( 98.76%)p 0.01( 1.24%) -0.0045 0.9938 -0.0025 -0.0364 -0.0299 -0.1009 169. (0.00020) RY*( 2) H 8 s( 84.36%)p 0.19( 15.64%) 0.0028 0.0119 0.9184 0.3397 0.1847 -0.0830 170. (0.00015) RY*( 3) H 8 s( 11.44%)p 7.74( 88.56%) 0.0003 0.0220 0.3375 -0.8013 0.0162 0.4932 171. (0.00015) RY*( 4) H 8 s( 1.83%)p53.79( 98.17%) 0.0009 0.0079 0.1349 0.2074 -0.9291 0.2749 172. (0.00003) RY*( 5) H 8 s( 3.67%)p26.26( 96.33%) 173. (0.00433) RY*( 1) C 9 s( 3.04%)p30.34( 92.17%)d 1.58( 4.80%) -0.0000 0.0113 0.1376 0.1064 0.0005 -0.0283 0.8645 0.0180 0.0461 -0.0061 0.2498 -0.0177 0.0060 0.0103 -0.3213 0.0690 -0.0138 -0.0342 -0.0604 0.0506 -0.0184 0.0348 0.0484 0.0904 0.1522 -0.0668 -0.0301 174. (0.00212) RY*( 2) C 9 s( 6.30%)p13.01( 82.01%)d 1.85( 11.69%) -0.0000 0.0256 0.1820 0.1710 -0.0016 -0.0037 0.3465 0.0340 0.0265 0.0095 -0.5481 -0.0093 -0.0720 -0.0070 0.6261 -0.0004 -0.0177 -0.0295 -0.0533 -0.0008 0.0747 -0.0952 -0.2965 0.0163 0.0228 -0.0029 -0.0993 175. (0.00132) RY*( 3) C 9 s( 12.17%)p 5.68( 69.18%)d 1.53( 18.65%) 0.0000 -0.0083 0.3441 -0.0563 0.0083 0.0063 -0.0678 0.2121 0.0246 0.0204 0.3589 0.3281 -0.1004 0.0275 0.3335 0.5299 -0.0427 -0.0211 0.1557 0.2990 -0.1035 -0.0644 0.1372 0.0730 -0.0502 0.1726 0.0338 176. (0.00072) RY*( 4) C 9 s( 1.68%)p55.03( 92.62%)d 3.39( 5.70%) 0.0000 -0.0000 0.0810 0.1012 -0.0064 0.0032 -0.0689 0.1345 0.0170 -0.0198 -0.6131 0.2789 0.0719 -0.0100 -0.5248 0.3820 0.1494 -0.0740 0.1491 0.1095 0.0376 0.0419 -0.0217 0.0363 0.0189 0.0377 0.1029 177. (0.00056) RY*( 5) C 9 s( 63.55%)p 0.38( 24.27%)d 0.19( 12.18%) 0.0000 -0.0059 0.7944 0.0652 -0.0095 0.0064 -0.1292 -0.0070 0.1153 -0.0115 -0.0189 -0.2849 -0.0480 -0.0076 -0.1026 -0.2651 0.2186 -0.0135 0.0763 -0.0160 -0.0669 0.1498 0.1056 -0.2763 -0.0137 -0.0032 0.0304 178. (0.00034) RY*( 6) C 9 s( 19.92%)p 2.19( 43.56%)d 1.83( 36.51%) 0.0000 -0.0031 -0.1080 0.4330 0.0066 0.0141 -0.0552 -0.4496 -0.0195 -0.0110 0.0059 -0.3493 0.0232 0.0152 0.0255 0.2865 -0.1555 -0.1559 0.2886 0.1795 -0.0334 0.2937 0.0881 0.0145 -0.1089 0.0443 -0.3409 179. (0.00023) RY*( 7) C 9 s( 4.24%)p 3.75( 15.91%)d18.83( 79.85%) -0.0000 0.0048 0.1732 -0.1113 0.0017 -0.0072 -0.0248 -0.2647 -0.0053 0.0057 0.0890 0.1909 -0.1841 0.0020 -0.0605 0.0418 -0.0682 -0.1335 -0.1414 -0.3826 -0.0098 0.4460 -0.4126 0.3389 -0.1503 0.3002 0.1318 180. (0.00020) RY*( 8) C 9 s( 34.37%)p 1.09( 37.44%)d 0.82( 28.19%) 0.0000 -0.0001 -0.0320 0.5854 0.0076 0.0054 -0.0514 0.2202 -0.1502 -0.0088 -0.0182 0.2626 -0.2285 0.0127 -0.0476 -0.3291 -0.2616 -0.0515 -0.1392 0.0650 -0.4367 0.0333 0.1200 0.0516 -0.1698 -0.0082 0.1336 181. (0.00017) RY*( 9) C 9 s( 1.31%)p27.72( 36.30%)d47.65( 62.39%) -0.0000 0.0094 0.1130 0.0143 -0.0051 0.0000 -0.0197 -0.2312 -0.0582 0.0070 -0.0092 0.3888 -0.2383 -0.0068 -0.1020 0.0117 -0.2950 0.5535 -0.0658 -0.0274 0.2301 0.0739 -0.0209 -0.3537 0.0894 -0.1084 -0.3299 182. (0.00010) RY*(10) C 9 s( 5.83%)p 8.56( 49.88%)d 7.60( 44.29%) -0.0000 0.0104 0.2111 0.1022 0.0565 -0.0058 0.0607 -0.3972 -0.2632 0.0155 -0.0216 0.2220 0.4609 -0.0075 0.0460 -0.0445 0.0388 0.1021 0.0991 -0.2954 0.0065 -0.3819 0.2752 0.2046 -0.2610 0.0108 0.0606 183. (0.00005) RY*(11) C 9 s( 0.06%)p99.99( 40.11%)d99.99( 59.83%) 184. (0.00004) RY*(12) C 9 s( 11.20%)p 2.24( 25.09%)d 5.69( 63.71%) 185. (0.00004) RY*(13) C 9 s( 5.25%)p 5.81( 30.51%)d12.25( 64.25%) 186. (0.00002) RY*(14) C 9 s( 1.96%)p18.69( 36.64%)d31.31( 61.40%) 187. (0.00002) RY*(15) C 9 s( 11.19%)p 0.89( 9.92%)d 7.05( 78.89%) 188. (0.00000) RY*(16) C 9 s( 3.25%)p 3.20( 10.40%)d26.57( 86.35%) 189. (0.00000) RY*(17) C 9 s( 3.36%)p26.35( 88.46%)d 2.44( 8.18%) 190. (0.00001) RY*(18) C 9 s( 3.72%)p 8.09( 30.06%)d17.81( 66.22%) 191. (0.00000) RY*(19) C 9 s( 98.78%)p 0.01( 0.86%)d 0.00( 0.36%) 192. (0.00001) RY*(20) C 9 s( 0.92%)p12.41( 11.42%)d95.27( 87.66%) 193. (0.00001) RY*(21) C 9 s( 1.73%)p 8.03( 13.88%)d48.81( 84.39%) 194. (0.00000) RY*(22) C 9 s( 6.28%)p 9.48( 59.58%)d 5.43( 34.14%) 195. (0.00524) RY*( 1) C 10 s( 0.41%)p99.99( 95.80%)d 9.34( 3.80%) -0.0000 0.0081 0.0623 0.0108 0.0000 0.0197 -0.5408 0.0616 -0.0247 0.0242 -0.6882 -0.0154 -0.0166 -0.0045 0.4293 0.0395 0.0035 0.0217 0.0244 0.0104 0.0606 0.0501 -0.0154 -0.0362 -0.1484 -0.0688 -0.0481 196. (0.00251) RY*( 2) C 10 s( 4.34%)p20.08( 87.04%)d 1.99( 8.62%) -0.0000 0.0298 0.1567 0.1337 -0.0037 -0.0083 0.2863 -0.0480 0.0489 0.0136 -0.6036 -0.0762 -0.0658 0.0056 -0.6389 0.0195 -0.0210 0.0173 0.0304 -0.0169 -0.2202 0.0858 0.1471 -0.0268 -0.0798 -0.0085 -0.0055 197. (0.00112) RY*( 3) C 10 s( 1.27%)p71.51( 90.70%)d 6.33( 8.03%) -0.0000 0.0001 0.0862 0.0717 -0.0106 -0.0255 -0.6758 -0.0588 0.2289 0.0087 0.1935 0.1307 -0.1071 -0.0308 -0.4909 -0.2170 0.1969 -0.0282 0.0300 0.2112 0.0506 -0.0770 -0.0166 0.0802 0.0444 0.0964 -0.0868 198. (0.00084) RY*( 4) C 10 s( 4.89%)p15.15( 74.03%)d 4.32( 21.09%) 0.0000 -0.0030 0.1858 0.1196 0.0057 0.0018 0.2013 -0.4205 -0.0605 -0.0052 -0.1239 0.2107 0.0090 -0.0094 0.1983 -0.6475 0.0275 -0.0202 0.2125 0.1165 0.1442 0.0560 -0.0074 -0.1972 0.2227 0.1973 -0.0171 199. (0.00047) RY*( 5) C 10 s( 63.04%)p 0.32( 20.06%)d 0.27( 16.90%) 0.0000 -0.0028 0.2969 0.7364 -0.0023 0.0079 0.0614 0.3498 -0.0779 -0.0105 0.0474 0.0186 -0.0490 -0.0008 0.0832 0.1184 -0.2056 -0.1657 0.0636 0.2025 0.1336 -0.1565 -0.0322 0.1512 0.1607 -0.0171 -0.0643 200. (0.00034) RY*( 6) C 10 s( 26.01%)p 1.23( 31.97%)d 1.62( 42.02%) 0.0000 -0.0031 0.3932 -0.3242 0.0204 0.0017 0.0306 0.4874 -0.1298 -0.0102 0.0073 0.1480 0.1092 -0.0088 -0.0791 -0.0318 0.1518 -0.0407 0.0090 -0.1790 0.0753 0.2495 -0.1066 -0.2117 0.2578 0.0093 -0.4424 201. (0.00029) RY*( 7) C 10 s( 19.41%)p 1.70( 33.05%)d 2.45( 47.54%) -0.0000 -0.0042 0.3768 0.2276 0.0178 -0.0118 -0.0967 -0.4192 -0.0226 0.0020 0.0953 -0.2502 0.1345 -0.0106 -0.0334 0.2268 0.0484 0.1464 -0.2084 -0.3636 0.1001 0.2377 -0.4251 -0.0038 -0.0637 0.1635 0.0156 202. (0.00018) RY*( 8) C 10 s( 4.86%)p 1.38( 6.70%)d18.20( 88.44%) 0.0000 0.0015 0.2133 -0.0556 -0.0005 0.0061 -0.0001 0.0329 0.1433 -0.0005 -0.0084 0.0844 0.0625 -0.0051 0.0729 0.1602 0.0568 -0.0665 -0.2240 0.2456 -0.3868 -0.3992 -0.1989 -0.5838 0.0490 0.1524 0.2334 203. (0.00012) RY*( 9) C 10 s( 2.95%)p22.10( 65.24%)d10.78( 31.81%) -0.0000 0.0147 0.0903 0.1371 0.0487 -0.0003 0.0539 -0.1592 0.0832 0.0062 -0.0356 0.6426 0.2215 0.0192 0.0432 0.1919 0.3389 0.1525 0.0011 -0.3083 -0.0237 -0.2649 0.1697 0.1556 0.0077 -0.2753 -0.0100 204. (0.00007) RY*(10) C 10 s( 25.84%)p 0.48( 12.42%)d 2.39( 61.74%) 205. (0.00005) RY*(11) C 10 s( 1.13%)p29.77( 33.77%)d57.40( 65.10%) 206. (0.00005) RY*(12) C 10 s( 1.33%)p11.27( 14.95%)d63.13( 83.73%) 207. (0.00002) RY*(13) C 10 s( 8.12%)p 5.44( 44.16%)d 5.88( 47.72%) 208. (0.00002) RY*(14) C 10 s( 2.01%)p 8.07( 16.23%)d40.64( 81.75%) 209. (0.00000) RY*(15) C 10 s( 8.43%)p 8.81( 74.24%)d 2.06( 17.33%) 210. (0.00000) RY*(16) C 10 s( 99.21%)p 0.01( 0.52%)d 0.00( 0.27%) 211. (0.00000) RY*(17) C 10 s( 0.65%)p99.99( 91.55%)d12.03( 7.81%) 212. (0.00001) RY*(18) C 10 s( 14.96%)p 4.95( 73.97%)d 0.74( 11.07%) 213. (0.00000) RY*(19) C 10 s( 3.05%)p 2.00( 6.10%)d29.77( 90.85%) 214. (0.00000) RY*(20) C 10 s( 3.74%)p 2.53( 9.48%)d23.18( 86.78%) 215. (0.00001) RY*(21) C 10 s( 3.69%)p 3.90( 14.41%)d22.17( 81.89%) 216. (0.00000) RY*(22) C 10 s( 0.78%)p 5.01( 3.90%)d99.99( 95.32%) 217. (0.00117) RY*( 1) H 11 s( 98.02%)p 0.02( 1.98%) -0.0032 0.9900 0.0015 -0.0244 0.1213 0.0671 218. (0.00013) RY*( 2) H 11 s( 27.91%)p 2.58( 72.09%) -0.0009 -0.0312 0.5273 0.2123 -0.1562 0.8071 219. (0.00012) RY*( 3) H 11 s( 54.00%)p 0.85( 46.00%) 0.0020 -0.0133 0.7347 -0.5925 0.1444 -0.2967 220. (0.00006) RY*( 4) H 11 s( 18.26%)p 4.48( 81.74%) 221. (0.00004) RY*( 5) H 11 s( 1.84%)p53.23( 98.16%) 222. (0.00125) RY*( 1) H 12 s( 98.44%)p 0.02( 1.56%) -0.0028 0.9921 -0.0000 -0.0672 0.0749 0.0743 223. (0.00014) RY*( 2) H 12 s( 4.29%)p22.33( 95.71%) -0.0024 -0.0155 0.2065 0.6940 0.1628 0.6700 224. (0.00010) RY*( 3) H 12 s( 95.60%)p 0.05( 4.40%) 0.0004 -0.0001 0.9777 -0.1549 0.0029 -0.1415 225. (0.00010) RY*( 4) H 12 s( 0.91%)p99.99( 99.09%) 226. (0.00004) RY*( 5) H 12 s( 0.80%)p99.99( 99.20%) 227. (0.00126) RY*( 1) H 13 s( 98.87%)p 0.01( 1.13%) -0.0032 0.9943 0.0006 -0.0801 0.0072 -0.0695 228. (0.00012) RY*( 2) H 13 s( 72.49%)p 0.38( 27.51%) -0.0004 -0.0254 0.8510 -0.0030 0.4234 -0.3095 229. (0.00012) RY*( 3) H 13 s( 0.29%)p99.99( 99.71%) -0.0030 0.0440 0.0316 -0.1228 0.5438 0.8284 230. (0.00008) RY*( 4) H 13 s( 27.31%)p 2.66( 72.69%) 231. (0.00004) RY*( 5) H 13 s( 1.07%)p92.49( 98.93%) 232. (0.00116) RY*( 1) H 14 s( 97.88%)p 0.02( 2.12%) -0.0036 0.9894 0.0016 -0.0640 0.0113 -0.1301 233. (0.00015) RY*( 2) H 14 s( 11.06%)p 8.04( 88.94%) 0.0021 -0.0881 0.3206 -0.3067 -0.6821 -0.5746 234. (0.00011) RY*( 3) H 14 s( 67.41%)p 0.48( 32.59%) -0.0010 -0.0052 0.8210 -0.3674 0.3957 0.1853 235. (0.00009) RY*( 4) H 14 s( 22.74%)p 3.40( 77.26%) 236. (0.00004) RY*( 5) H 14 s( 0.95%)p99.99( 99.05%) 237. (0.00165) RY*( 1) H 15 s( 98.67%)p 0.01( 1.33%) -0.0043 0.9933 -0.0007 -0.0646 -0.0704 -0.0645 238. (0.00013) RY*( 2) H 15 s( 17.88%)p 4.59( 82.12%) -0.0038 0.0341 0.4215 0.0856 -0.3591 0.8276 239. (0.00011) RY*( 3) H 15 s( 58.77%)p 0.70( 41.23%) 0.0050 0.0457 0.7652 0.2966 0.5372 -0.1891 240. (0.00009) RY*( 4) H 15 s( 18.59%)p 4.38( 81.41%) 241. (0.00005) RY*( 5) H 15 s( 6.13%)p15.31( 93.87%) 242. (0.00101) RY*( 1) H 16 s( 95.77%)p 0.04( 4.23%) -0.0032 0.9786 0.0021 -0.1482 -0.1113 -0.0893 243. (0.00013) RY*( 2) H 16 s( 46.87%)p 1.13( 53.13%) -0.0027 0.0047 0.6846 -0.1391 -0.2864 0.6557 244. (0.00011) RY*( 3) H 16 s( 31.41%)p 2.18( 68.59%) 0.0051 -0.0803 0.5547 -0.5131 0.3992 -0.5131 245. (0.00007) RY*( 4) H 16 s( 22.67%)p 3.41( 77.33%) 246. (0.00002) RY*( 5) H 16 s( 3.30%)p29.27( 96.70%) 247. (0.00164) RY*( 1) H 17 s( 99.15%)p 0.01( 0.85%) -0.0045 0.9957 0.0010 0.0849 0.0294 0.0200 248. (0.00014) RY*( 2) H 17 s( 29.72%)p 2.37( 70.28%) -0.0012 -0.0422 0.5435 0.2824 0.0613 0.7870 249. (0.00010) RY*( 3) H 17 s( 68.72%)p 0.46( 31.28%) 250. (0.00007) RY*( 4) H 17 s( 2.12%)p46.07( 97.88%) 251. (0.00005) RY*( 5) H 17 s( 0.32%)p99.99( 99.68%) 252. (0.00136) RY*( 1) H 18 s( 98.98%)p 0.01( 1.02%) -0.0030 0.9949 0.0010 0.0991 0.0183 -0.0074 253. (0.00015) RY*( 2) H 18 s( 14.30%)p 5.99( 85.70%) -0.0013 -0.0176 0.3777 0.1410 0.4855 0.7755 254. (0.00011) RY*( 3) H 18 s( 78.06%)p 0.28( 21.94%) 0.0013 -0.0119 0.8834 0.0706 0.0300 -0.4621 255. (0.00006) RY*( 4) H 18 s( 6.13%)p15.31( 93.87%) 256. (0.00005) RY*( 5) H 18 s( 2.57%)p37.85( 97.43%) 257. (0.00102) RY*( 1) H 19 s( 97.58%)p 0.02( 2.42%) -0.0035 0.9878 0.0008 0.0085 -0.0812 -0.1324 258. (0.00013) RY*( 2) H 19 s( 3.96%)p24.24( 96.04%) 0.0025 -0.0689 0.1867 -0.8155 -0.0383 -0.5421 259. (0.00011) RY*( 3) H 19 s( 96.53%)p 0.04( 3.47%) -0.0003 0.0129 0.9824 0.1536 0.0109 0.1049 260. (0.00010) RY*( 4) H 19 s( 0.67%)p99.99( 99.33%) 0.0021 0.0818 -0.0009 -0.5130 -0.3381 0.7848 261. (0.00003) RY*( 5) H 19 s( 1.30%)p76.21( 98.70%) 262. (0.00129) RY*( 1) H 20 s( 98.55%)p 0.01( 1.45%) -0.0039 0.9927 -0.0004 -0.0055 -0.0187 -0.1189 263. (0.00013) RY*( 2) H 20 s( 36.48%)p 1.74( 63.52%) -0.0005 0.0287 0.6033 0.7553 0.1860 0.1736 264. (0.00012) RY*( 3) H 20 s( 38.71%)p 1.58( 61.29%) 0.0019 -0.0493 0.6202 -0.2589 -0.6773 -0.2953 265. (0.00008) RY*( 4) H 20 s( 21.13%)p 3.73( 78.87%) 266. (0.00003) RY*( 5) H 20 s( 5.17%)p18.35( 94.83%) 267. (0.02134) BD*( 1) C 1 - C 2 ( 49.92%) 0.7065* C 1 s( 26.06%)p 2.83( 73.84%)d 0.00( 0.10%) -0.0003 -0.5103 0.0014 0.0133 0.0001 0.4366 -0.0289 -0.0057 -0.0000 0.3607 -0.0021 -0.0045 -0.0004 0.6454 0.0167 -0.0094 -0.0011 -0.0074 -0.0012 -0.0133 -0.0033 -0.0195 0.0045 -0.0013 0.0009 -0.0169 0.0067 ( 50.08%) -0.7077* C 2 s( 25.56%)p 2.91( 74.31%)d 0.00( 0.13%) 0.0003 -0.5055 -0.0115 0.0025 0.0002 -0.4002 -0.0251 0.0082 0.0015 -0.3214 -0.0031 0.0051 0.0001 -0.6915 0.0262 0.0090 0.0007 -0.0160 0.0051 -0.0210 0.0002 -0.0173 0.0011 -0.0129 0.0062 -0.0042 -0.0037 268. (0.01679) BD*( 1) C 1 - C 7 ( 50.42%) 0.7101* C 1 s( 28.73%)p 2.48( 71.15%)d 0.00( 0.11%) 0.0003 0.5360 -0.0026 -0.0057 0.0001 0.8173 -0.0088 -0.0136 -0.0011 0.0952 -0.0133 0.0009 -0.0000 -0.1824 -0.0284 0.0047 0.0016 0.0040 0.0009 -0.0156 0.0043 -0.0009 -0.0016 0.0264 -0.0044 -0.0110 -0.0014 ( 49.58%) -0.7041* C 7 s( 26.07%)p 2.83( 73.83%)d 0.00( 0.10%) 0.0001 0.5105 -0.0031 0.0043 -0.0002 -0.8409 -0.0001 0.0094 0.0006 -0.0462 -0.0166 0.0027 0.0005 0.1639 -0.0433 -0.0009 -0.0009 0.0104 -0.0039 -0.0028 -0.0040 0.0006 0.0001 0.0243 -0.0005 -0.0161 0.0033 269. (0.01069) BD*( 1) C 1 - H 19 ( 39.95%) 0.6321* C 1 s( 22.48%)p 3.44( 77.43%)d 0.00( 0.09%) 0.0002 -0.4740 -0.0025 -0.0098 0.0000 0.3610 -0.0042 0.0041 0.0008 -0.7813 -0.0096 -0.0071 -0.0013 -0.1823 0.0124 -0.0045 -0.0004 0.0159 0.0048 0.0036 0.0020 -0.0062 -0.0028 0.0186 0.0016 0.0144 -0.0003 ( 60.05%) -0.7749* H 19 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 0.0000 -0.0072 0.0167 0.0053 270. (0.01224) BD*( 1) C 1 - H 20 ( 39.87%) 0.6314* C 1 s( 22.61%)p 3.42( 77.30%)d 0.00( 0.09%) 0.0002 -0.4754 -0.0037 -0.0076 -0.0000 0.0934 -0.0096 0.0032 0.0004 0.4989 0.0133 0.0042 0.0009 -0.7176 0.0013 -0.0088 -0.0008 0.0005 -0.0015 0.0017 0.0029 0.0261 0.0015 0.0074 0.0025 -0.0114 -0.0046 ( 60.13%) -0.7754* H 20 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0021 -0.0001 -0.0020 -0.0093 0.0166 271. (0.02038) BD*( 1) C 2 - C 3 ( 49.97%) 0.7069* C 2 s( 28.07%)p 2.56( 71.77%)d 0.01( 0.16%) -0.0003 -0.5297 -0.0075 0.0066 0.0001 -0.5002 -0.0264 0.0110 0.0019 -0.0122 -0.0172 0.0027 -0.0004 0.6823 -0.0269 -0.0012 -0.0009 -0.0075 0.0061 0.0310 -0.0017 0.0023 -0.0006 -0.0202 0.0064 -0.0078 -0.0047 ( 50.03%) -0.7073* C 3 s( 32.33%)p 2.09( 67.51%)d 0.00( 0.15%) 0.0001 -0.5686 0.0020 -0.0034 -0.0000 0.7223 -0.0240 -0.0002 -0.0015 0.1725 -0.0105 -0.0032 -0.0002 -0.3505 0.0017 -0.0142 0.0015 0.0102 -0.0054 0.0308 0.0062 0.0014 0.0004 0.0037 -0.0100 -0.0177 -0.0003 272. (0.01967) BD*( 1) C 2 - H 17 ( 39.88%) 0.6315* C 2 s( 23.18%)p 3.31( 76.73%)d 0.00( 0.09%) -0.0002 0.4814 -0.0098 0.0040 0.0001 -0.2506 0.0147 -0.0068 -0.0011 -0.8205 -0.0142 -0.0057 -0.0017 0.1750 0.0055 0.0031 0.0004 0.0055 0.0061 -0.0023 0.0000 -0.0075 -0.0025 -0.0224 -0.0026 -0.0156 -0.0028 ( 60.12%) -0.7754* H 17 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0035 0.0001 0.0058 0.0179 -0.0018 273. (0.01086) BD*( 1) C 2 - H 18 ( 39.25%) 0.6265* C 2 s( 23.03%)p 3.34( 76.89%)d 0.00( 0.09%) -0.0001 0.4798 -0.0074 0.0040 0.0000 -0.7241 0.0030 -0.0097 -0.0014 0.4705 0.0212 0.0004 0.0006 -0.1501 -0.0030 -0.0012 -0.0006 -0.0221 -0.0042 0.0086 0.0016 -0.0087 0.0002 0.0019 0.0048 -0.0127 -0.0029 ( 60.75%) -0.7794* H 18 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0016 0.0002 0.0157 -0.0097 0.0049 274. (0.01895) BD*( 1) C 3 - C 4 ( 49.52%) 0.7037* C 3 s( 37.36%)p 1.67( 62.49%)d 0.00( 0.15%) -0.0000 -0.6112 -0.0055 0.0062 0.0002 -0.1444 -0.0024 -0.0034 -0.0013 -0.6915 0.0243 -0.0029 -0.0028 0.3521 -0.0349 -0.0106 -0.0013 -0.0168 -0.0068 0.0062 -0.0009 -0.0057 0.0081 0.0186 0.0101 0.0241 0.0013 ( 50.48%) -0.7105* C 4 s( 39.45%)p 1.53( 60.31%)d 0.01( 0.24%) -0.0002 -0.6280 -0.0084 0.0036 -0.0001 0.1798 -0.0271 0.0018 -0.0003 0.7278 -0.0220 -0.0098 0.0021 0.1969 -0.0287 0.0112 0.0010 -0.0152 -0.0048 -0.0070 0.0037 0.0171 -0.0055 0.0309 0.0057 0.0284 0.0008 275. (0.12109) BD*( 2) C 3 - C 4 ( 51.49%) 0.7175* C 3 s( 0.09%)p99.99( 99.77%)d 1.50( 0.14%) 0.0002 -0.0187 -0.0214 -0.0114 -0.0009 0.3111 0.0226 0.0023 0.0036 0.3870 -0.0033 0.0087 0.0042 0.8628 0.0762 -0.0149 0.0028 0.0102 -0.0032 0.0153 -0.0014 0.0280 0.0065 -0.0017 -0.0068 0.0089 -0.0104 ( 48.51%) -0.6965* C 4 s( 0.02%)p99.99( 99.84%)d 5.82( 0.13%) 0.0001 -0.0046 0.0067 -0.0128 -0.0011 -0.2017 -0.0110 0.0082 -0.0033 -0.2095 0.0085 0.0077 -0.0048 0.9536 0.0631 0.0116 0.0018 0.0056 -0.0030 -0.0021 -0.0027 -0.0294 -0.0054 -0.0030 -0.0037 0.0179 -0.0068 276. (0.02440) BD*( 1) C 3 - C 10 ( 51.00%) 0.7141* C 3 s( 30.05%)p 2.32( 69.82%)d 0.00( 0.14%) -0.0000 0.5481 -0.0077 0.0009 -0.0001 0.5964 -0.0001 0.0098 -0.0015 -0.5811 0.0227 -0.0036 0.0017 0.0551 0.0326 0.0077 -0.0002 -0.0139 -0.0117 0.0161 0.0012 -0.0181 0.0037 0.0166 -0.0019 -0.0125 -0.0046 ( 49.00%) -0.7000* C 10 s( 29.25%)p 2.41( 70.62%)d 0.00( 0.13%) 0.0004 0.5407 0.0076 -0.0058 -0.0001 -0.6305 0.0170 0.0075 0.0015 0.5381 0.0176 -0.0092 -0.0016 -0.1316 0.0338 -0.0018 -0.0002 -0.0320 0.0045 0.0032 0.0013 0.0019 -0.0056 0.0007 0.0028 -0.0157 0.0001 277. (0.01840) BD*( 1) C 4 - H 5 ( 41.10%) 0.6411* C 4 s( 26.65%)p 2.75( 73.21%)d 0.01( 0.14%) 0.0004 -0.5161 0.0127 -0.0042 0.0007 0.6141 0.0050 -0.0002 -0.0022 -0.5954 0.0057 -0.0026 0.0004 -0.0030 -0.0189 -0.0003 0.0002 0.0183 0.0125 0.0171 -0.0019 -0.0136 0.0052 -0.0145 0.0017 0.0142 0.0034 ( 58.90%) -0.7674* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0030 -0.0000 -0.0170 0.0112 0.0023 278. (0.01694) BD*( 1) C 4 - C 6 ( 50.57%) 0.7111* C 4 s( 33.71%)p 1.96( 66.08%)d 0.01( 0.21%) -0.0001 0.5806 0.0060 -0.0028 0.0003 0.7381 -0.0171 -0.0075 -0.0020 0.2582 -0.0413 0.0053 0.0002 0.2167 -0.0110 -0.0130 -0.0034 -0.0032 0.0046 0.0435 -0.0016 -0.0024 0.0046 0.0053 0.0082 0.0012 0.0005 ( 49.43%) -0.7031* C 6 s( 27.06%)p 2.69( 72.80%)d 0.01( 0.14%) 0.0002 0.5199 0.0165 -0.0050 -0.0001 -0.5789 -0.0045 0.0064 0.0006 -0.1414 -0.0321 0.0035 -0.0002 -0.6092 0.0275 0.0007 0.0017 0.0155 -0.0079 0.0284 -0.0008 0.0060 0.0014 0.0138 -0.0004 -0.0000 0.0053 279. (0.02948) BD*( 1) C 6 - C 7 ( 50.54%) 0.7109* C 6 s( 26.91%)p 2.71( 72.97%)d 0.00( 0.12%) 0.0000 0.5187 0.0012 -0.0060 -0.0001 -0.1458 -0.0174 0.0037 0.0002 -0.4773 -0.0232 0.0129 0.0020 0.6921 -0.0220 -0.0090 0.0001 0.0129 -0.0061 -0.0095 0.0005 -0.0280 0.0043 -0.0061 -0.0002 0.0072 0.0033 ( 49.46%) -0.7033* C 7 s( 24.72%)p 3.04( 75.19%)d 0.00( 0.09%) 0.0002 0.4971 -0.0071 0.0013 -0.0003 0.1459 -0.0253 -0.0010 -0.0012 0.5508 -0.0256 -0.0036 -0.0004 -0.6520 -0.0280 0.0071 -0.0003 0.0026 0.0033 -0.0039 -0.0020 -0.0200 -0.0007 -0.0057 -0.0021 0.0192 -0.0069 280. (0.02007) BD*( 1) C 6 - H 15 ( 39.34%) 0.6272* C 6 s( 22.71%)p 3.40( 77.20%)d 0.00( 0.09%) 0.0000 -0.4765 0.0092 -0.0034 0.0001 -0.8009 0.0003 -0.0071 -0.0008 0.1796 0.0207 -0.0044 -0.0007 0.3126 -0.0017 0.0026 0.0023 0.0146 -0.0017 0.0169 0.0036 -0.0042 -0.0013 -0.0133 -0.0058 0.0119 0.0003 ( 60.66%) -0.7789* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0038 -0.0002 0.0179 -0.0025 -0.0073 281. (0.01009) BD*( 1) C 6 - H 16 ( 39.51%) 0.6286* C 6 s( 23.16%)p 3.31( 76.75%)d 0.00( 0.09%) 0.0003 -0.4812 0.0065 -0.0067 -0.0002 0.0095 0.0137 -0.0034 0.0003 -0.8470 -0.0113 -0.0102 -0.0016 -0.2223 -0.0107 -0.0014 -0.0011 0.0063 -0.0032 0.0028 -0.0006 -0.0128 -0.0015 0.0222 0.0040 0.0129 0.0024 ( 60.49%) -0.7777* H 16 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0009 -0.0002 -0.0001 0.0173 0.0036 282. (0.01948) BD*( 1) C 7 - H 8 ( 39.25%) 0.6265* C 7 s( 23.01%)p 3.34( 76.92%)d 0.00( 0.07%) 0.0003 -0.4794 -0.0133 0.0078 -0.0004 -0.4122 -0.0087 -0.0080 -0.0009 -0.3026 -0.0038 -0.0055 -0.0005 -0.7121 -0.0167 -0.0137 -0.0012 -0.0067 -0.0018 -0.0168 -0.0051 -0.0117 -0.0037 -0.0038 0.0005 -0.0125 -0.0036 ( 60.75%) -0.7794* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0021 -0.0006 0.0107 0.0067 0.0183 283. (0.01517) BD*( 1) C 7 - C 9 ( 49.69%) 0.7049* C 7 s( 25.92%)p 2.85( 73.97%)d 0.00( 0.11%) -0.0001 -0.5091 0.0024 -0.0043 -0.0000 -0.3149 0.0328 0.0007 -0.0000 0.7749 -0.0088 -0.0072 0.0011 0.1943 0.0327 -0.0051 0.0006 0.0112 0.0040 0.0061 -0.0033 -0.0169 0.0038 0.0213 -0.0026 0.0101 0.0010 ( 50.31%) -0.7093* C 9 s( 28.58%)p 2.50( 71.30%)d 0.00( 0.12%) -0.0003 -0.5345 0.0029 -0.0061 -0.0000 0.2511 0.0211 -0.0080 -0.0018 -0.7641 0.0069 0.0125 0.0001 -0.2544 0.0252 -0.0000 -0.0014 0.0217 -0.0056 0.0022 0.0026 -0.0088 -0.0019 0.0196 -0.0013 0.0147 -0.0017 284. (0.02590) BD*( 1) C 9 - C 10 ( 50.13%) 0.7080* C 9 s( 25.76%)p 2.88( 74.13%)d 0.00( 0.11%) -0.0003 -0.5074 0.0027 -0.0124 -0.0000 0.3353 0.0182 -0.0052 -0.0011 0.2106 -0.0291 -0.0006 0.0010 0.7637 -0.0075 -0.0094 -0.0006 0.0012 -0.0049 -0.0249 0.0055 -0.0034 -0.0031 -0.0055 0.0010 -0.0188 -0.0000 ( 49.87%) -0.7062* C 10 s( 25.76%)p 2.88( 74.14%)d 0.00( 0.10%) 0.0000 -0.5074 -0.0136 0.0017 0.0000 -0.3835 0.0233 0.0029 0.0005 -0.1257 -0.0298 0.0044 0.0010 -0.7595 0.0074 0.0108 0.0004 -0.0014 -0.0031 -0.0144 -0.0011 -0.0177 0.0067 0.0023 -0.0035 -0.0210 0.0011 285. (0.01303) BD*( 1) C 9 - H 13 ( 39.83%) 0.6311* C 9 s( 22.82%)p 3.38( 77.10%)d 0.00( 0.08%) 0.0002 -0.4776 -0.0045 0.0067 -0.0001 -0.8753 -0.0105 -0.0097 -0.0007 0.0261 -0.0135 0.0029 -0.0002 0.0601 0.0106 -0.0014 0.0002 -0.0037 0.0030 0.0060 -0.0009 0.0005 0.0008 -0.0222 -0.0057 0.0150 0.0017 ( 60.17%) -0.7757* H 13 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0017 -0.0001 0.0185 -0.0009 -0.0002 286. (0.01410) BD*( 1) C 9 - H 14 ( 40.01%) 0.6325* C 9 s( 22.72%)p 3.40( 77.19%)d 0.00( 0.09%) -0.0002 0.4766 0.0021 -0.0095 -0.0001 -0.2375 -0.0200 0.0013 0.0004 -0.6073 0.0019 -0.0064 -0.0013 0.5883 0.0039 0.0050 0.0004 0.0105 0.0009 -0.0156 0.0023 -0.0209 -0.0059 -0.0057 -0.0032 0.0049 0.0006 ( 59.99%) -0.7745* H 14 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0020 0.0001 0.0039 0.0123 -0.0132 287. (0.01198) BD*( 1) C 10 - H 11 ( 39.54%) 0.6288* C 10 s( 22.50%)p 3.44( 77.41%)d 0.00( 0.08%) -0.0001 0.4743 -0.0074 0.0050 0.0001 -0.2943 -0.0154 -0.0001 0.0000 -0.8283 -0.0084 -0.0099 -0.0017 -0.0307 0.0121 -0.0026 -0.0001 0.0192 0.0019 -0.0010 0.0000 -0.0010 0.0023 -0.0134 -0.0059 -0.0151 -0.0017 ( 60.46%) -0.7776* H 11 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0012 0.0002 0.0065 0.0164 0.0025 288. (0.01121) BD*( 1) C 10 - H 12 ( 39.45%) 0.6281* C 10 s( 22.37%)p 3.47( 77.54%)d 0.00( 0.09%) -0.0002 0.4729 -0.0107 0.0031 -0.0000 0.6052 0.0087 0.0047 0.0013 0.0790 0.0173 -0.0039 -0.0007 -0.6344 -0.0027 -0.0069 -0.0016 0.0088 -0.0016 -0.0237 -0.0055 -0.0092 0.0027 0.0079 0.0025 0.0073 0.0025 ( 60.55%) -0.7781* H 12 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0012 0.0001 -0.0100 -0.0020 0.0145 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 2 140.1 218.8 140.6 221.3 1.7 38.6 37.5 1.5 2. BD ( 1) C 1 - C 7 101.3 6.0 104.4 5.9 3.1 81.9 184.1 3.7 5. BD ( 1) C 2 - C 3 134.5 6.7 141.8 3.0 7.7 63.2 192.8 18.3 6. BD ( 1) C 2 - H 17 79.3 253.4 78.2 253.9 1.2 -- -- -- 8. BD ( 1) C 3 - C 4 96.0 74.4 113.9 77.3 18.1 104.2 257.5 20.5 9. BD ( 2) C 3 - C 4 96.0 74.4 150.6 229.4 110.5 164.4 43.6 109.3 11. BD ( 1) C 4 - H 5 88.9 137.4 88.5 136.2 1.2 -- -- -- 12. BD ( 1) C 4 - C 6 54.5 15.7 75.7 17.4 21.3 133.9 196.4 8.4 13. BD ( 1) C 6 - C 7 38.4 253.3 37.7 251.8 1.1 141.5 77.2 2.4 15. BD ( 1) C 6 - H 16 76.1 90.8 74.9 91.3 1.3 -- -- -- 17. BD ( 1) C 7 - C 9 105.4 290.1 -- -- -- 73.7 109.4 1.1 18. BD ( 1) C 9 - C 10 152.6 204.7 152.3 207.7 1.4 -- -- -- 275. BD*( 2) C 3 - C 4 96.0 74.4 150.6 229.4 110.5 164.4 43.6 109.3 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 /271. BD*( 1) C 2 - C 3 1.31 0.95 0.032 1. BD ( 1) C 1 - C 2 /275. BD*( 2) C 3 - C 4 7.16 0.60 0.060 1. BD ( 1) C 1 - C 2 /282. BD*( 1) C 7 - H 8 1.34 0.97 0.032 2. BD ( 1) C 1 - C 7 /125. RY*( 2) C 6 0.62 1.44 0.027 2. BD ( 1) C 1 - C 7 /173. RY*( 1) C 9 1.17 1.52 0.038 2. BD ( 1) C 1 - C 7 /280. BD*( 1) C 6 - H 15 1.07 0.99 0.029 2. BD ( 1) C 1 - C 7 /283. BD*( 1) C 7 - C 9 0.60 0.97 0.022 2. BD ( 1) C 1 - C 7 /285. BD*( 1) C 9 - H 13 2.24 1.00 0.042 3. BD ( 1) C 1 - H 19 /272. BD*( 1) C 2 - H 17 1.09 0.90 0.028 3. BD ( 1) C 1 - H 19 /273. BD*( 1) C 2 - H 18 0.68 0.90 0.022 3. BD ( 1) C 1 - H 19 /283. BD*( 1) C 7 - C 9 2.46 0.88 0.042 4. BD ( 1) C 1 - H 20 /271. BD*( 1) C 2 - C 3 0.92 0.89 0.026 4. BD ( 1) C 1 - H 20 /272. BD*( 1) C 2 - H 17 0.63 0.90 0.021 4. BD ( 1) C 1 - H 20 /279. BD*( 1) C 6 - C 7 3.51 0.82 0.048 5. BD ( 1) C 2 - C 3 / 97. RY*( 1) C 4 1.79 1.39 0.045 5. BD ( 1) C 2 - C 3 / 99. RY*( 3) C 4 0.54 1.52 0.026 5. BD ( 1) C 2 - C 3 /195. RY*( 1) C 10 1.16 1.50 0.037 5. BD ( 1) C 2 - C 3 /270. BD*( 1) C 1 - H 20 0.72 1.02 0.024 5. BD ( 1) C 2 - C 3 /272. BD*( 1) C 2 - H 17 0.62 1.01 0.022 5. BD ( 1) C 2 - C 3 /273. BD*( 1) C 2 - H 18 0.85 1.01 0.026 5. BD ( 1) C 2 - C 3 /274. BD*( 1) C 3 - C 4 1.41 1.19 0.037 5. BD ( 1) C 2 - C 3 /277. BD*( 1) C 4 - H 5 0.52 1.05 0.021 5. BD ( 1) C 2 - C 3 /278. BD*( 1) C 4 - C 6 2.44 0.99 0.044 5. BD ( 1) C 2 - C 3 /288. BD*( 1) C 10 - H 12 1.33 1.02 0.033 6. BD ( 1) C 2 - H 17 / 77. RY*( 3) C 3 0.91 1.37 0.032 6. BD ( 1) C 2 - H 17 /269. BD*( 1) C 1 - H 19 0.76 0.91 0.024 6. BD ( 1) C 2 - H 17 /270. BD*( 1) C 1 - H 20 0.57 0.91 0.020 6. BD ( 1) C 2 - H 17 /274. BD*( 1) C 3 - C 4 2.92 1.09 0.050 7. BD ( 1) C 2 - H 18 / 75. RY*( 1) C 3 0.54 1.16 0.022 7. BD ( 1) C 2 - H 18 /268. BD*( 1) C 1 - C 7 1.12 0.85 0.028 7. BD ( 1) C 2 - H 18 /269. BD*( 1) C 1 - H 19 0.75 0.91 0.023 7. BD ( 1) C 2 - H 18 /276. BD*( 1) C 3 - C 10 2.94 0.92 0.047 8. BD ( 1) C 3 - C 4 / 53. RY*( 1) C 2 1.19 1.57 0.039 8. BD ( 1) C 3 - C 4 / 55. RY*( 3) C 2 0.55 1.63 0.027 8. BD ( 1) C 3 - C 4 /124. RY*( 1) C 6 0.75 1.64 0.031 8. BD ( 1) C 3 - C 4 /126. RY*( 3) C 6 0.50 1.62 0.026 8. BD ( 1) C 3 - C 4 /195. RY*( 1) C 10 0.77 1.59 0.031 8. BD ( 1) C 3 - C 4 /197. RY*( 3) C 10 0.57 1.80 0.029 8. BD ( 1) C 3 - C 4 /271. BD*( 1) C 2 - C 3 0.99 1.09 0.029 8. BD ( 1) C 3 - C 4 /272. BD*( 1) C 2 - H 17 1.25 1.10 0.033 8. BD ( 1) C 3 - C 4 /276. BD*( 1) C 3 - C 10 1.27 1.12 0.034 8. BD ( 1) C 3 - C 4 /277. BD*( 1) C 4 - H 5 0.74 1.14 0.026 8. BD ( 1) C 3 - C 4 /278. BD*( 1) C 4 - C 6 0.91 1.09 0.028 8. BD ( 1) C 3 - C 4 /281. BD*( 1) C 6 - H 16 0.84 1.11 0.027 8. BD ( 1) C 3 - C 4 /287. BD*( 1) C 10 - H 11 0.84 1.11 0.027 9. BD ( 2) C 3 - C 4 / 54. RY*( 2) C 2 1.76 1.26 0.043 9. BD ( 2) C 3 - C 4 /125. RY*( 2) C 6 1.29 1.11 0.035 9. BD ( 2) C 3 - C 4 /196. RY*( 2) C 10 0.95 1.18 0.030 9. BD ( 2) C 3 - C 4 /267. BD*( 1) C 1 - C 2 3.28 0.57 0.039 9. BD ( 2) C 3 - C 4 /270. BD*( 1) C 1 - H 20 1.54 0.67 0.029 9. BD ( 2) C 3 - C 4 /271. BD*( 1) C 2 - C 3 1.48 0.66 0.028 9. BD ( 2) C 3 - C 4 /272. BD*( 1) C 2 - H 17 3.36 0.67 0.043 9. BD ( 2) C 3 - C 4 /276. BD*( 1) C 3 - C 10 0.69 0.69 0.020 9. BD ( 2) C 3 - C 4 /277. BD*( 1) C 4 - H 5 0.79 0.70 0.021 9. BD ( 2) C 3 - C 4 /278. BD*( 1) C 4 - C 6 1.89 0.65 0.032 9. BD ( 2) C 3 - C 4 /279. BD*( 1) C 6 - C 7 2.14 0.59 0.032 9. BD ( 2) C 3 - C 4 /280. BD*( 1) C 6 - H 15 3.27 0.67 0.042 9. BD ( 2) C 3 - C 4 /282. BD*( 1) C 7 - H 8 2.83 0.68 0.040 9. BD ( 2) C 3 - C 4 /284. BD*( 1) C 9 - C 10 3.82 0.61 0.044 9. BD ( 2) C 3 - C 4 /287. BD*( 1) C 10 - H 11 0.83 0.67 0.021 10. BD ( 1) C 3 - C 10 / 53. RY*( 1) C 2 1.10 1.48 0.036 10. BD ( 1) C 3 - C 10 / 97. RY*( 1) C 4 0.69 1.40 0.028 10. BD ( 1) C 3 - C 10 / 98. RY*( 2) C 4 1.44 1.53 0.042 10. BD ( 1) C 3 - C 10 /273. BD*( 1) C 2 - H 18 1.93 1.02 0.040 10. BD ( 1) C 3 - C 10 /274. BD*( 1) C 3 - C 4 1.61 1.20 0.039 10. BD ( 1) C 3 - C 10 /275. BD*( 2) C 3 - C 4 1.39 0.66 0.028 10. BD ( 1) C 3 - C 10 /277. BD*( 1) C 4 - H 5 3.29 1.05 0.053 10. BD ( 1) C 3 - C 10 /284. BD*( 1) C 9 - C 10 0.59 0.96 0.021 10. BD ( 1) C 3 - C 10 /285. BD*( 1) C 9 - H 13 0.87 1.02 0.027 10. BD ( 1) C 3 - C 10 /287. BD*( 1) C 10 - H 11 0.81 1.02 0.026 10. BD ( 1) C 3 - C 10 /288. BD*( 1) C 10 - H 12 0.59 1.02 0.022 11. BD ( 1) C 4 - H 5 / 76. RY*( 2) C 3 2.22 1.37 0.050 11. BD ( 1) C 4 - H 5 /124. RY*( 1) C 6 0.65 1.43 0.027 11. BD ( 1) C 4 - H 5 /274. BD*( 1) C 3 - C 4 0.73 1.08 0.025 11. BD ( 1) C 4 - H 5 /275. BD*( 2) C 3 - C 4 2.48 0.54 0.033 11. BD ( 1) C 4 - H 5 /276. BD*( 1) C 3 - C 10 5.94 0.92 0.066 11. BD ( 1) C 4 - H 5 /280. BD*( 1) C 6 - H 15 2.57 0.90 0.043 11. BD ( 1) C 4 - H 5 /281. BD*( 1) C 6 - H 16 0.88 0.91 0.025 12. BD ( 1) C 4 - C 6 / 75. RY*( 1) C 3 2.23 1.26 0.048 12. BD ( 1) C 4 - C 6 /271. BD*( 1) C 2 - C 3 2.75 1.00 0.047 12. BD ( 1) C 4 - C 6 /274. BD*( 1) C 3 - C 4 1.65 1.19 0.040 12. BD ( 1) C 4 - C 6 /275. BD*( 2) C 3 - C 4 0.95 0.65 0.023 12. BD ( 1) C 4 - C 6 /280. BD*( 1) C 6 - H 15 1.05 1.00 0.029 12. BD ( 1) C 4 - C 6 /282. BD*( 1) C 7 - H 8 1.50 1.02 0.035 13. BD ( 1) C 6 - C 7 /174. RY*( 2) C 9 0.69 1.62 0.030 13. BD ( 1) C 6 - C 7 /270. BD*( 1) C 1 - H 20 1.18 0.97 0.030 13. BD ( 1) C 6 - C 7 /275. BD*( 2) C 3 - C 4 3.46 0.61 0.042 13. BD ( 1) C 6 - C 7 /278. BD*( 1) C 4 - C 6 1.08 0.95 0.029 13. BD ( 1) C 6 - C 7 /283. BD*( 1) C 7 - C 9 0.51 0.94 0.020 13. BD ( 1) C 6 - C 7 /286. BD*( 1) C 9 - H 14 2.23 0.97 0.042 14. BD ( 1) C 6 - H 15 / 97. RY*( 1) C 4 0.64 1.29 0.026 14. BD ( 1) C 6 - H 15 /268. BD*( 1) C 1 - C 7 2.63 0.85 0.042 14. BD ( 1) C 6 - H 15 /277. BD*( 1) C 4 - H 5 1.53 0.94 0.034 15. BD ( 1) C 6 - H 16 / 98. RY*( 2) C 4 0.53 1.42 0.025 15. BD ( 1) C 6 - H 16 /274. BD*( 1) C 3 - C 4 2.62 1.08 0.048 15. BD ( 1) C 6 - H 16 /275. BD*( 2) C 3 - C 4 1.16 0.54 0.023 15. BD ( 1) C 6 - H 16 /277. BD*( 1) C 4 - H 5 0.76 0.94 0.024 15. BD ( 1) C 6 - H 16 /283. BD*( 1) C 7 - C 9 1.64 0.88 0.034 16. BD ( 1) C 7 - H 8 /267. BD*( 1) C 1 - C 2 3.23 0.80 0.045 16. BD ( 1) C 7 - H 8 /278. BD*( 1) C 4 - C 6 1.94 0.88 0.037 16. BD ( 1) C 7 - H 8 /284. BD*( 1) C 9 - C 10 2.67 0.84 0.042 17. BD ( 1) C 7 - C 9 / 31. RY*( 1) C 1 1.14 1.44 0.036 17. BD ( 1) C 7 - C 9 /124. RY*( 1) C 6 0.85 1.54 0.032 17. BD ( 1) C 7 - C 9 /268. BD*( 1) C 1 - C 7 0.53 0.95 0.020 17. BD ( 1) C 7 - C 9 /269. BD*( 1) C 1 - H 19 1.79 1.01 0.038 17. BD ( 1) C 7 - C 9 /281. BD*( 1) C 6 - H 16 1.40 1.01 0.034 17. BD ( 1) C 7 - C 9 /282. BD*( 1) C 7 - H 8 0.67 1.02 0.023 17. BD ( 1) C 7 - C 9 /284. BD*( 1) C 9 - C 10 0.53 0.94 0.020 17. BD ( 1) C 7 - C 9 /285. BD*( 1) C 9 - H 13 0.60 1.01 0.022 17. BD ( 1) C 7 - C 9 /287. BD*( 1) C 10 - H 11 0.89 1.01 0.027 18. BD ( 1) C 9 - C 10 / 77. RY*( 3) C 3 0.79 1.44 0.030 18. BD ( 1) C 9 - C 10 /274. BD*( 1) C 3 - C 4 0.59 1.16 0.023 18. BD ( 1) C 9 - C 10 /275. BD*( 2) C 3 - C 4 3.05 0.61 0.039 18. BD ( 1) C 9 - C 10 /276. BD*( 1) C 3 - C 10 0.79 0.99 0.025 18. BD ( 1) C 9 - C 10 /282. BD*( 1) C 7 - H 8 2.48 0.99 0.044 18. BD ( 1) C 9 - C 10 /283. BD*( 1) C 7 - C 9 0.54 0.95 0.020 19. BD ( 1) C 9 - H 13 /268. BD*( 1) C 1 - C 7 2.61 0.85 0.042 19. BD ( 1) C 9 - H 13 /276. BD*( 1) C 3 - C 10 1.14 0.92 0.029 19. BD ( 1) C 9 - H 13 /288. BD*( 1) C 10 - H 12 0.82 0.91 0.024 20. BD ( 1) C 9 - H 14 /147. RY*( 2) C 7 0.51 1.33 0.023 20. BD ( 1) C 9 - H 14 /195. RY*( 1) C 10 0.58 1.39 0.025 20. BD ( 1) C 9 - H 14 /279. BD*( 1) C 6 - C 7 2.88 0.82 0.043 20. BD ( 1) C 9 - H 14 /287. BD*( 1) C 10 - H 11 0.72 0.91 0.023 20. BD ( 1) C 9 - H 14 /288. BD*( 1) C 10 - H 12 1.18 0.91 0.029 21. BD ( 1) C 10 - H 11 /274. BD*( 1) C 3 - C 4 2.84 1.08 0.049 21. BD ( 1) C 10 - H 11 /275. BD*( 2) C 3 - C 4 1.33 0.54 0.025 21. BD ( 1) C 10 - H 11 /283. BD*( 1) C 7 - C 9 1.04 0.88 0.027 21. BD ( 1) C 10 - H 11 /286. BD*( 1) C 9 - H 14 0.78 0.90 0.024 22. BD ( 1) C 10 - H 12 / 80. RY*( 6) C 3 0.54 2.10 0.030 22. BD ( 1) C 10 - H 12 /173. RY*( 1) C 9 0.56 1.42 0.025 22. BD ( 1) C 10 - H 12 /271. BD*( 1) C 2 - C 3 3.41 0.88 0.049 22. BD ( 1) C 10 - H 12 /275. BD*( 2) C 3 - C 4 0.62 0.53 0.017 22. BD ( 1) C 10 - H 12 /285. BD*( 1) C 9 - H 13 0.79 0.90 0.024 22. BD ( 1) C 10 - H 12 /286. BD*( 1) C 9 - H 14 1.33 0.90 0.031 23. CR ( 1) C 1 / 55. RY*( 3) C 2 0.62 10.98 0.073 23. CR ( 1) C 1 /147. RY*( 2) C 7 0.54 10.87 0.068 23. CR ( 1) C 1 /148. RY*( 3) C 7 0.73 10.91 0.080 24. CR ( 1) C 2 / 77. RY*( 3) C 3 0.89 10.92 0.088 24. CR ( 1) C 2 /274. BD*( 1) C 3 - C 4 0.57 10.63 0.070 24. CR ( 1) C 2 /275. BD*( 2) C 3 - C 4 0.82 10.09 0.084 25. CR ( 1) C 3 / 99. RY*( 3) C 4 1.96 10.94 0.131 25. CR ( 1) C 3 /197. RY*( 3) C 10 0.55 11.13 0.070 25. CR ( 1) C 3 /275. BD*( 2) C 3 - C 4 3.44 10.07 0.171 25. CR ( 1) C 3 /278. BD*( 1) C 4 - C 6 0.59 10.41 0.070 26. CR ( 1) C 4 / 75. RY*( 1) C 3 0.80 10.68 0.083 26. CR ( 1) C 4 / 76. RY*( 2) C 3 2.58 10.89 0.150 26. CR ( 1) C 4 /125. RY*( 2) C 6 0.72 10.87 0.079 26. CR ( 1) C 4 /271. BD*( 1) C 2 - C 3 0.63 10.41 0.073 26. CR ( 1) C 4 /275. BD*( 2) C 3 - C 4 3.51 10.06 0.173 26. CR ( 1) C 4 /276. BD*( 1) C 3 - C 10 0.71 10.44 0.077 27. CR ( 1) C 6 / 98. RY*( 2) C 4 0.72 10.96 0.079 27. CR ( 1) C 6 /148. RY*( 3) C 7 0.96 10.91 0.091 27. CR ( 1) C 6 /275. BD*( 2) C 3 - C 4 0.54 10.09 0.068 28. CR ( 1) C 7 / 34. RY*( 4) C 1 0.61 10.81 0.073 28. CR ( 1) C 7 /176. RY*( 4) C 9 0.82 10.81 0.084 29. CR ( 1) C 9 /147. RY*( 2) C 7 0.74 10.86 0.080 29. CR ( 1) C 9 /197. RY*( 3) C 10 0.66 11.13 0.077 30. CR ( 1) C 10 / 77. RY*( 3) C 3 1.28 10.90 0.106 275. BD*( 2) C 3 - C 4 /267. BD*( 1) C 1 - C 2 0.88 0.26 0.051 275. BD*( 2) C 3 - C 4 /271. BD*( 1) C 2 - C 3 2.09 0.35 0.091 275. BD*( 2) C 3 - C 4 /274. BD*( 1) C 3 - C 4 2.94 0.54 0.135 275. BD*( 2) C 3 - C 4 /278. BD*( 1) C 4 - C 6 2.22 0.34 0.094 275. BD*( 2) C 3 - C 4 /279. BD*( 1) C 6 - C 7 1.01 0.28 0.054 275. BD*( 2) C 3 - C 4 /284. BD*( 1) C 9 - C 10 0.91 0.30 0.054 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H12) 1. BD ( 1) C 1 - C 2 1.95606 -0.55000 275(v),282(v),271(g) 2. BD ( 1) C 1 - C 7 1.98183 -0.58170 285(v),173(v),280(v),125(v) 283(g) 3. BD ( 1) C 1 - H 19 1.98208 -0.49120 283(v),272(v),273(v) 4. BD ( 1) C 1 - H 20 1.97960 -0.49177 279(v),271(v),272(v) 5. BD ( 1) C 2 - C 3 1.97458 -0.60069 278(v),97(v),274(g),288(v) 195(v),273(g),270(v),272(g) 99(v),277(v) 6. BD ( 1) C 2 - H 17 1.98652 -0.49519 274(v),77(v),269(v),270(v) 7. BD ( 1) C 2 - H 18 1.98091 -0.49605 276(v),268(v),269(v),75(v) 8. BD ( 1) C 3 - C 4 1.98152 -0.69357 276(g),272(v),53(v),271(g) 278(g),287(v),281(v),195(v) 124(v),277(g),197(v),55(v) 126(v) 9. BD ( 2) C 3 - C 4 1.91269 -0.25957 284(v),272(v),267(v),280(v) 282(r),279(v),278(g),54(v) 270(r),271(g),125(v),196(v) 287(v),277(g),276(g) 10. BD ( 1) C 3 - C 10 1.97208 -0.60707 277(v),273(v),274(g),98(v) 275(g),53(v),285(v),287(g) 97(v),284(g),288(g) 11. BD ( 1) C 4 - H 5 1.97235 -0.48964 276(v),275(g),280(v),76(v) 281(v),274(g),124(v) 12. BD ( 1) C 4 - C 6 1.98028 -0.59530 271(v),75(v),274(g),282(v) 280(g),275(g) 13. BD ( 1) C 6 - C 7 1.96154 -0.55643 275(v),286(v),270(v),278(g) 174(v),283(g) 14. BD ( 1) C 6 - H 15 1.97881 -0.49543 268(v),277(v),97(v) 15. BD ( 1) C 6 - H 16 1.98001 -0.49377 274(v),283(v),275(v),277(v) 98(v) 16. BD ( 1) C 7 - H 8 1.96689 -0.48930 267(v),284(v),278(v) 17. BD ( 1) C 7 - C 9 1.97980 -0.59540 269(v),281(v),31(v),287(v) 124(v),282(g),285(g),268(g) 284(g) 18. BD ( 1) C 9 - C 10 1.96100 -0.56483 275(v),282(v),77(v),276(g) 274(v),283(g) 19. BD ( 1) C 9 - H 13 1.98253 -0.49064 268(v),276(v),288(v) 20. BD ( 1) C 9 - H 14 1.98027 -0.49066 279(v),288(v),287(v),195(v) 147(v) 21. BD ( 1) C 10 - H 11 1.98101 -0.48760 274(v),275(v),283(v),286(v) 22. BD ( 1) C 10 - H 12 1.97954 -0.48500 271(v),286(v),285(v),275(v) 173(v),80(v) 23. CR ( 1) C 1 1.99926 -10.03745 148(v),55(v),147(v) 24. CR ( 1) C 2 1.99918 -10.03825 77(v),275(v),274(v) 25. CR ( 1) C 3 1.99868 -10.02260 275(g),99(v),278(v),197(v) 26. CR ( 1) C 4 1.99868 -10.00994 275(g),76(v),75(v),125(v) 276(v),271(v) 27. CR ( 1) C 6 1.99924 -10.03718 148(v),98(v),275(v) 28. CR ( 1) C 7 1.99923 -10.04196 176(v),34(v) 29. CR ( 1) C 9 1.99924 -10.02577 147(v),197(v) 30. CR ( 1) C 10 1.99921 -10.02025 77(v) 31. RY*( 1) C 1 0.00384 0.84619 32. RY*( 2) C 1 0.00232 1.00881 33. RY*( 3) C 1 0.00111 0.96490 34. RY*( 4) C 1 0.00071 0.77019 35. RY*( 5) C 1 0.00067 1.22512 36. RY*( 6) C 1 0.00031 1.45222 37. RY*( 7) C 1 0.00021 1.46931 38. RY*( 8) C 1 0.00018 1.24260 39. RY*( 9) C 1 0.00015 2.17246 40. RY*( 10) C 1 0.00008 1.52825 41. RY*( 11) C 1 0.00005 1.92717 42. RY*( 12) C 1 0.00004 2.48397 43. RY*( 13) C 1 0.00001 2.86667 44. RY*( 14) C 1 0.00001 1.93849 45. RY*( 15) C 1 0.00000 1.62765 46. RY*( 16) C 1 0.00000 2.94062 47. RY*( 17) C 1 0.00001 3.26337 48. RY*( 18) C 1 0.00001 1.63348 49. RY*( 19) C 1 0.00001 3.05021 50. RY*( 20) C 1 0.00000 23.01948 51. RY*( 21) C 1 0.00001 2.92769 52. RY*( 22) C 1 0.00001 2.17698 53. RY*( 1) C 2 0.00533 0.87363 54. RY*( 2) C 2 0.00297 0.99920 55. RY*( 3) C 2 0.00121 0.93982 56. RY*( 4) C 2 0.00078 0.80655 57. RY*( 5) C 2 0.00034 1.47055 58. RY*( 6) C 2 0.00031 1.68212 59. RY*( 7) C 2 0.00019 1.69303 60. RY*( 8) C 2 0.00015 0.94181 61. RY*( 9) C 2 0.00013 1.31407 62. RY*( 10) C 2 0.00011 1.10813 63. RY*( 11) C 2 0.00005 2.34375 64. RY*( 12) C 2 0.00004 2.14329 65. RY*( 13) C 2 0.00003 1.36628 66. RY*( 14) C 2 0.00000 3.48816 67. RY*( 15) C 2 0.00001 1.89082 68. RY*( 16) C 2 0.00000 2.97945 69. RY*( 17) C 2 0.00001 1.34792 70. RY*( 18) C 2 0.00000 22.92555 71. RY*( 19) C 2 0.00000 2.75990 72. RY*( 20) C 2 0.00000 3.24304 73. RY*( 21) C 2 0.00000 2.66812 74. RY*( 22) C 2 0.00000 3.23817 75. RY*( 1) C 3 0.00506 0.66851 76. RY*( 2) C 3 0.00314 0.88202 77. RY*( 3) C 3 0.00215 0.87864 78. RY*( 4) C 3 0.00130 1.56877 79. RY*( 5) C 3 0.00096 1.70221 80. RY*( 6) C 3 0.00081 1.61764 81. RY*( 7) C 3 0.00051 2.41798 82. RY*( 8) C 3 0.00033 1.43178 83. RY*( 9) C 3 0.00023 1.97774 84. RY*( 10) C 3 0.00010 1.99458 85. RY*( 11) C 3 0.00008 1.89923 86. RY*( 12) C 3 0.00006 1.89933 87. RY*( 13) C 3 0.00005 2.07350 88. RY*( 14) C 3 0.00003 2.11689 89. RY*( 15) C 3 0.00004 1.96952 90. RY*( 16) C 3 0.00003 2.71324 91. RY*( 17) C 3 0.00001 2.54914 92. RY*( 18) C 3 0.00000 3.01415 93. RY*( 19) C 3 0.00001 3.06102 94. RY*( 20) C 3 0.00001 2.27857 95. RY*( 21) C 3 0.00000 22.75133 96. RY*( 22) C 3 0.00001 2.73813 97. RY*( 1) C 4 0.00719 0.79284 98. RY*( 2) C 4 0.00289 0.92546 99. RY*( 3) C 4 0.00141 0.92135 100. RY*( 4) C 4 0.00080 1.03617 101. RY*( 5) C 4 0.00048 1.47529 102. RY*( 6) C 4 0.00034 1.60028 103. RY*( 7) C 4 0.00023 1.83892 104. RY*( 8) C 4 0.00017 1.33949 105. RY*( 9) C 4 0.00013 1.80336 106. RY*( 10) C 4 0.00011 1.23745 107. RY*( 11) C 4 0.00006 1.75137 108. RY*( 12) C 4 0.00004 2.74221 109. RY*( 13) C 4 0.00004 0.74161 110. RY*( 14) C 4 0.00000 22.82450 111. RY*( 15) C 4 0.00000 2.61057 112. RY*( 16) C 4 0.00001 3.15146 113. RY*( 17) C 4 0.00001 1.63423 114. RY*( 18) C 4 0.00000 2.76092 115. RY*( 19) C 4 0.00000 1.55497 116. RY*( 20) C 4 0.00001 3.46190 117. RY*( 21) C 4 0.00000 3.01599 118. RY*( 22) C 4 0.00001 3.44415 119. RY*( 1) H 5 0.00160 0.83813 120. RY*( 2) H 5 0.00022 2.10923 121. RY*( 3) H 5 0.00012 2.39482 122. RY*( 4) H 5 0.00007 2.41390 123. RY*( 5) H 5 0.00005 2.59250 124. RY*( 1) C 6 0.00465 0.94240 125. RY*( 2) C 6 0.00285 0.85513 126. RY*( 3) C 6 0.00122 0.92741 127. RY*( 4) C 6 0.00089 0.79768 128. RY*( 5) C 6 0.00039 1.83350 129. RY*( 6) C 6 0.00027 1.36055 130. RY*( 7) C 6 0.00022 1.80778 131. RY*( 8) C 6 0.00018 1.19614 132. RY*( 9) C 6 0.00010 1.40641 133. RY*( 10) C 6 0.00006 1.39220 134. RY*( 11) C 6 0.00005 2.20876 135. RY*( 12) C 6 0.00004 2.04527 136. RY*( 13) C 6 0.00001 3.26183 137. RY*( 14) C 6 0.00002 2.08611 138. RY*( 15) C 6 0.00002 1.64934 139. RY*( 16) C 6 0.00000 2.95771 140. RY*( 17) C 6 0.00000 1.65778 141. RY*( 18) C 6 0.00000 2.63690 142. RY*( 19) C 6 0.00001 2.34366 143. RY*( 20) C 6 0.00001 3.34640 144. RY*( 21) C 6 0.00001 2.54080 145. RY*( 22) C 6 0.00000 23.06091 146. RY*( 1) C 7 0.00256 1.10603 147. RY*( 2) C 7 0.00191 0.83453 148. RY*( 3) C 7 0.00137 0.86844 149. RY*( 4) C 7 0.00132 1.17503 150. RY*( 5) C 7 0.00094 0.98607 151. RY*( 6) C 7 0.00075 1.34351 152. RY*( 7) C 7 0.00043 2.78435 153. RY*( 8) C 7 0.00036 2.87284 154. RY*( 9) C 7 0.00027 1.19641 155. RY*( 10) C 7 0.00013 1.82376 156. RY*( 11) C 7 0.00007 2.16391 157. RY*( 12) C 7 0.00006 1.79641 158. RY*( 13) C 7 0.00003 2.19547 159. RY*( 14) C 7 0.00004 2.36556 160. RY*( 15) C 7 0.00001 2.44093 161. RY*( 16) C 7 0.00001 2.90729 162. RY*( 17) C 7 0.00001 2.83439 163. RY*( 18) C 7 0.00001 3.34560 164. RY*( 19) C 7 0.00001 1.70008 165. RY*( 20) C 7 0.00001 2.38742 166. RY*( 21) C 7 0.00001 1.43737 167. RY*( 22) C 7 0.00000 23.11102 168. RY*( 1) H 8 0.00086 1.02429 169. RY*( 2) H 8 0.00020 2.20155 170. RY*( 3) H 8 0.00015 2.31615 171. RY*( 4) H 8 0.00015 2.30614 172. RY*( 5) H 8 0.00003 2.79041 173. RY*( 1) C 9 0.00433 0.93876 174. RY*( 2) C 9 0.00212 1.06267 175. RY*( 3) C 9 0.00132 0.72686 176. RY*( 4) C 9 0.00072 0.76842 177. RY*( 5) C 9 0.00056 1.31891 178. RY*( 6) C 9 0.00034 1.17866 179. RY*( 7) C 9 0.00023 1.56324 180. RY*( 8) C 9 0.00020 1.58491 181. RY*( 9) C 9 0.00017 1.81240 182. RY*( 10) C 9 0.00010 1.82452 183. RY*( 11) C 9 0.00005 2.02473 184. RY*( 12) C 9 0.00004 2.05766 185. RY*( 13) C 9 0.00004 1.44566 186. RY*( 14) C 9 0.00002 2.38450 187. RY*( 15) C 9 0.00002 2.77050 188. RY*( 16) C 9 0.00000 2.97060 189. RY*( 17) C 9 0.00000 3.20696 190. RY*( 18) C 9 0.00001 2.98044 191. RY*( 19) C 9 0.00000 22.95639 192. RY*( 20) C 9 0.00001 3.01786 193. RY*( 21) C 9 0.00001 1.75601 194. RY*( 22) C 9 0.00000 2.16407 195. RY*( 1) C 10 0.00524 0.89678 196. RY*( 2) C 10 0.00251 0.91723 197. RY*( 3) C 10 0.00112 1.10869 198. RY*( 4) C 10 0.00084 0.80499 199. RY*( 5) C 10 0.00047 1.44751 200. RY*( 6) C 10 0.00034 1.46708 201. RY*( 7) C 10 0.00029 1.28918 202. RY*( 8) C 10 0.00018 2.04955 203. RY*( 9) C 10 0.00012 1.25145 204. RY*( 10) C 10 0.00007 1.61148 205. RY*( 11) C 10 0.00005 1.91600 206. RY*( 12) C 10 0.00005 2.69988 207. RY*( 13) C 10 0.00002 1.63337 208. RY*( 14) C 10 0.00002 1.72471 209. RY*( 15) C 10 0.00000 2.67754 210. RY*( 16) C 10 0.00000 23.13850 211. RY*( 17) C 10 0.00000 2.98934 212. RY*( 18) C 10 0.00001 2.33090 213. RY*( 19) C 10 0.00000 1.76333 214. RY*( 20) C 10 0.00000 3.18053 215. RY*( 21) C 10 0.00001 2.34323 216. RY*( 22) C 10 0.00000 3.43710 217. RY*( 1) H 11 0.00117 0.84826 218. RY*( 2) H 11 0.00013 2.14537 219. RY*( 3) H 11 0.00012 2.22575 220. RY*( 4) H 11 0.00006 2.27975 221. RY*( 5) H 11 0.00004 2.81518 222. RY*( 1) H 12 0.00125 0.88023 223. RY*( 2) H 12 0.00014 2.21165 224. RY*( 3) H 12 0.00010 2.11630 225. RY*( 4) H 12 0.00010 2.29191 226. RY*( 5) H 12 0.00004 2.88350 227. RY*( 1) H 13 0.00126 0.88769 228. RY*( 2) H 13 0.00012 2.05428 229. RY*( 3) H 13 0.00012 2.21937 230. RY*( 4) H 13 0.00008 2.28765 231. RY*( 5) H 13 0.00004 2.80730 232. RY*( 1) H 14 0.00116 0.91613 233. RY*( 2) H 14 0.00015 2.18447 234. RY*( 3) H 14 0.00011 2.08303 235. RY*( 4) H 14 0.00009 2.28661 236. RY*( 5) H 14 0.00004 2.84852 237. RY*( 1) H 15 0.00165 0.75854 238. RY*( 2) H 15 0.00013 2.20406 239. RY*( 3) H 15 0.00011 2.43069 240. RY*( 4) H 15 0.00009 2.20216 241. RY*( 5) H 15 0.00005 2.65289 242. RY*( 1) H 16 0.00101 0.86148 243. RY*( 2) H 16 0.00013 2.13870 244. RY*( 3) H 16 0.00011 2.24057 245. RY*( 4) H 16 0.00007 2.20510 246. RY*( 5) H 16 0.00002 2.76797 247. RY*( 1) H 17 0.00164 0.76215 248. RY*( 2) H 17 0.00014 2.12883 249. RY*( 3) H 17 0.00010 2.23652 250. RY*( 4) H 17 0.00007 2.26809 251. RY*( 5) H 17 0.00005 2.87624 252. RY*( 1) H 18 0.00136 0.82940 253. RY*( 2) H 18 0.00015 2.13254 254. RY*( 3) H 18 0.00011 2.13192 255. RY*( 4) H 18 0.00006 2.30863 256. RY*( 5) H 18 0.00005 2.80547 257. RY*( 1) H 19 0.00102 0.92863 258. RY*( 2) H 19 0.00013 2.19397 259. RY*( 3) H 19 0.00011 2.06137 260. RY*( 4) H 19 0.00010 2.23311 261. RY*( 5) H 19 0.00003 2.83226 262. RY*( 1) H 20 0.00129 0.94120 263. RY*( 2) H 20 0.00013 2.15733 264. RY*( 3) H 20 0.00012 2.10777 265. RY*( 4) H 20 0.00008 2.38341 266. RY*( 5) H 20 0.00003 2.64037 267. BD*( 1) C 1 - C 2 0.02134 0.30991 268. BD*( 1) C 1 - C 7 0.01679 0.35451 269. BD*( 1) C 1 - H 19 0.01069 0.41451 270. BD*( 1) C 1 - H 20 0.01224 0.41453 271. BD*( 1) C 2 - C 3 0.02038 0.39982 272. BD*( 1) C 2 - H 17 0.01967 0.41099 273. BD*( 1) C 2 - H 18 0.01086 0.41262 274. BD*( 1) C 3 - C 4 0.01895 0.59026 275. BD*( 2) C 3 - C 4 0.12109 0.04983 274(g),278(g),271(g),279(v) 267(v),284(v) 276. BD*( 1) C 3 - C 10 0.02440 0.42606 277. BD*( 1) C 4 - H 5 0.01840 0.44465 278. BD*( 1) C 4 - C 6 0.01694 0.39194 279. BD*( 1) C 6 - C 7 0.02948 0.32599 280. BD*( 1) C 6 - H 15 0.02007 0.40633 281. BD*( 1) C 6 - H 16 0.01009 0.41813 282. BD*( 1) C 7 - H 8 0.01948 0.42489 283. BD*( 1) C 7 - C 9 0.01517 0.38848 284. BD*( 1) C 9 - C 10 0.02590 0.34797 285. BD*( 1) C 9 - H 13 0.01303 0.41494 286. BD*( 1) C 9 - H 14 0.01410 0.41336 287. BD*( 1) C 10 - H 11 0.01198 0.41483 288. BD*( 1) C 10 - H 12 0.01121 0.41747 ------------------------------- Total Lewis 59.40464 ( 99.0077%) Valence non-Lewis 0.48228 ( 0.8038%) Rydberg non-Lewis 0.11309 ( 0.1885%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C8H12\ESSELMAN\24-Oct-202 6\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C8H12 anti- bredt olefin\\0,1\C\C,1,1.6128041\C,2,1.507063549,1,98.64664416\C,3,1. 356180561,2,110.1287508,1,-58.16948934,0\H,4,1.089607276,3,116.6985446 ,2,-41.00687307,0\C,4,1.514435739,3,111.097688,2,92.78553501,0\C,1,1.5 66395331,2,112.2136352,3,-12.46292737,0\H,7,1.093771775,1,109.7155609, 2,-176.2806416,0\C,7,1.528060855,1,106.3380567,2,-55.06501266,0\C,3,1. 508467904,2,112.3684463,1,73.99656362,0\H,10,1.091865004,3,111.3389929 ,2,59.54494248,0\H,10,1.090310715,3,110.1034444,2,178.6466788,0\H,9,1. 09319924,7,111.7306767,1,-170.584075,0\H,9,1.092600013,7,110.63004,1,- 50.63096102,0\H,6,1.094459854,7,108.5239665,1,-158.8398994,0\H,6,1.091 520169,7,112.7507311,1,82.53854439,0\H,2,1.093296625,1,112.0946369,7,1 08.0460056,0\H,2,1.0910158,1,109.0290257,7,-131.5466144,0\H,1,1.093207 891,2,108.1696851,3,109.2671972,0\H,1,1.093706396,2,110.3540262,3,-133 .4376914,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-312.0675982\RMSD=3. 112e-09\Dipole=-0.2831359,0.2187093,-0.4921393\Quadrupole=0.4850482,0. 9029241,-1.3879723,1.0321273,-1.3062665,1.3088457\PG=C01 [X(C8H12)]\\@ The archive entry for this job was punched. IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 7 minutes 41.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 29.3 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat Oct 24 17:01:34 2026.