Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199183/Gau-1617614.inp" -scrdir="/scratch/webmo-1704971/199183/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1617616. 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 6-Jan-2025 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------------------------------- C9H11O(+1) BPA electrophile 1 C1 -------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 C 8 B8 7 A7 2 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 7 B11 8 A10 9 D9 0 H 12 B12 7 A11 8 D10 0 H 11 B13 12 A12 7 D11 0 O 10 B14 11 A13 12 D12 0 H 15 B15 10 A14 11 D13 0 H 9 B16 10 A15 11 D14 0 H 8 B17 7 A16 12 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.48916 B2 1.48872 B3 1.08504 B4 1.09828 B5 1.09277 B6 1.39772 B7 1.4333 B8 1.36489 B9 1.41231 B10 1.41172 B11 1.43513 B12 1.07991 B13 1.08202 B14 1.32241 B15 0.96904 B16 1.08401 B17 1.07991 B18 1.09853 B19 1.09224 B20 1.08525 A1 113.66769 A2 115.41231 A3 108.17775 A4 109.81031 A5 123.04868 A6 121.53707 A7 121.7308 A8 119.57166 A9 120.51317 A10 116.82171 A11 119.94738 A12 121.80446 A13 116.63173 A14 112.69162 A15 119.84601 A16 120.03879 A17 108.14189 A18 110.00745 A19 115.2142 D1 162.13187 D2 -76.33487 D3 38.45534 D4 179.88174 D5 177.95112 D6 -179.62656 D7 -0.73603 D8 0.359 D9 0.38615 D10 179.53347 D11 179.47496 D12 -179.63619 D13 179.82965 D14 -179.83737 D15 179.56347 D16 -78.76514 D17 36.25645 D18 160.0361 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 1.489155 3 6 0 1.363504 0.000000 2.086775 4 1 0 1.415514 0.300708 3.128016 5 1 0 1.776272 -1.013935 1.998534 6 1 0 2.025892 0.639379 1.498065 7 6 0 -1.171576 0.002418 2.251403 8 6 0 -1.134283 -0.041334 3.683546 9 6 0 -2.275955 -0.046704 4.431523 10 6 0 -3.531582 0.007416 3.787240 11 6 0 -3.612891 0.059219 2.378813 12 6 0 -2.468415 0.049061 1.638525 13 1 0 -2.555169 0.090825 0.562914 14 1 0 -4.590417 0.102806 1.916953 15 8 0 -4.677212 0.012886 4.447740 16 1 0 -4.555146 -0.026777 5.408238 17 1 0 -2.226187 -0.088857 5.513573 18 1 0 -0.186076 -0.084570 4.198556 19 1 0 0.203388 1.023914 -0.342050 20 1 0 0.827602 -0.606966 -0.373701 21 1 0 -0.922845 -0.335230 -0.462319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489155 0.000000 3 C 2.492744 1.488722 0.000000 4 H 3.446533 2.186314 1.085040 0.000000 5 H 2.859606 2.107765 1.098284 1.770356 0.000000 6 H 2.599470 2.124412 1.092769 1.773133 1.745344 7 C 2.537994 1.397719 2.540421 2.747811 3.128374 8 C 3.854455 2.470558 2.964848 2.631933 3.500936 9 C 4.982022 3.720172 4.329629 3.930238 4.824470 10 C 5.178350 4.213469 5.182037 4.999436 5.693500 11 C 4.326111 3.721287 4.985308 5.089644 5.508117 12 C 2.963148 2.473417 3.858360 4.167351 4.390551 13 H 2.618016 2.719386 4.205520 4.731820 4.694985 14 H 4.975662 4.611454 5.957230 6.130013 6.464403 15 O 6.454368 5.534411 6.485721 6.240659 6.978569 16 H 7.071005 6.009100 6.786991 6.399644 7.258610 17 H 5.946704 4.599972 4.963539 4.370884 5.406565 18 H 4.203528 2.717099 2.620681 1.964584 3.091056 19 H 1.098529 2.107862 2.879837 3.746150 3.479242 20 H 1.092238 2.126867 2.590278 3.664905 2.587102 21 H 1.085246 2.184553 3.440588 4.331609 3.715060 6 7 8 9 10 6 H 0.000000 7 C 3.346198 0.000000 8 C 3.902103 1.433297 0.000000 9 C 5.251835 2.444379 1.364886 0.000000 10 C 6.043610 2.815750 2.400036 1.412313 0.000000 11 C 5.736565 2.445297 2.802845 2.451986 1.411723 12 C 4.535086 1.435126 2.443398 2.801258 2.397714 13 H 4.707604 2.184752 3.431432 3.881109 3.369958 14 H 6.651235 3.436628 3.884134 3.420841 2.151327 15 O 7.350149 4.136845 3.624814 2.402051 1.322406 16 H 7.683963 4.627635 3.831068 2.479734 1.917417 17 H 5.893625 3.429619 2.131551 1.084014 2.166460 18 H 3.565047 2.184074 1.079907 2.103164 3.371951 19 H 2.618284 3.108051 4.373734 5.484557 5.659886 20 H 2.548094 3.355478 4.542046 5.747706 6.057506 21 H 3.672603 2.745935 4.161644 5.085650 4.998166 11 12 13 14 15 11 C 0.000000 12 C 1.363068 0.000000 13 H 2.101729 1.079912 0.000000 14 H 1.082022 2.140865 2.444545 0.000000 15 O 2.327098 3.573763 4.427303 2.533871 0.000000 16 H 3.173745 4.309400 5.243177 3.493867 0.969035 17 H 3.430976 3.885060 4.964830 4.308364 2.674673 18 H 3.882679 3.432301 4.342955 4.963773 4.499099 19 H 4.785156 3.465768 3.049467 5.378857 6.912635 20 H 5.266698 3.917033 3.578728 5.925015 7.343942 21 H 3.932425 2.636288 1.974109 4.393620 6.190730 16 17 18 19 20 16 H 0.000000 17 H 2.332166 0.000000 18 H 4.533811 2.427208 0.000000 19 H 7.537467 6.436569 4.690152 0.000000 20 H 7.920947 6.652372 4.712321 1.746543 0.000000 21 H 6.910296 6.121330 4.725401 1.769219 1.773628 21 21 H 0.000000 Stoichiometry C9H11O(1+) Framework group C1[X(C9H11O)] Deg. of freedom 57 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 -2.832636 -1.238485 -0.034495 2 6 0 -2.015175 0.005793 -0.001131 3 6 0 -2.826813 1.253299 0.034434 4 1 0 -2.298315 2.143540 0.359201 5 1 0 -3.221582 1.434096 -0.974376 6 1 0 -3.702816 1.107169 0.671151 7 6 0 -0.617469 -0.000218 -0.000690 8 6 0 0.137467 1.218096 -0.011732 9 6 0 1.502333 1.216784 -0.018910 10 6 0 2.198256 -0.012016 0.000334 11 6 0 1.493140 -1.234888 0.019239 12 6 0 0.130131 -1.225184 0.011112 13 1 0 -0.387750 -2.172678 0.027351 14 1 0 2.056736 -2.158377 0.036563 15 8 0 3.518425 -0.088891 0.001968 16 1 0 3.943602 0.781737 -0.014175 17 1 0 2.054663 2.149375 -0.035994 18 1 0 -0.372445 2.169897 -0.027992 19 1 0 -3.189079 -1.441005 0.984671 20 1 0 -3.730321 -1.079841 -0.636141 21 1 0 -2.315489 -2.121877 -0.394963 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4242528 0.7875063 0.6453748 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 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 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 12 0 S 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 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 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 **** 21 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 356 symmetry adapted cartesian basis functions of A symmetry. There are 336 symmetry adapted basis functions of A symmetry. 336 basis functions, 508 primitive gaussians, 356 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.6001554273 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 336 RedAO= T EigKep= 1.08D-06 NBF= 336 NBsUse= 335 1.00D-06 EigRej= 7.95D-07 NBFU= 335 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.679216878 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0043 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.34535 -10.43905 -10.41322 -10.36851 -10.36558 Alpha occ. eigenvalues -- -10.36432 -10.35301 -10.34590 -10.33369 -10.33296 Alpha occ. eigenvalues -- -1.26312 -1.04966 -0.99500 -0.94067 -0.91347 Alpha occ. eigenvalues -- -0.87173 -0.82703 -0.79739 -0.74213 -0.73307 Alpha occ. eigenvalues -- -0.67340 -0.65554 -0.62498 -0.61521 -0.60997 Alpha occ. eigenvalues -- -0.60037 -0.59438 -0.57675 -0.55630 -0.55567 Alpha occ. eigenvalues -- -0.54402 -0.54101 -0.52607 -0.50747 -0.44267 Alpha occ. eigenvalues -- -0.42591 Alpha virt. eigenvalues -- -0.27895 -0.18586 -0.14913 -0.13325 -0.12532 Alpha virt. eigenvalues -- -0.10321 -0.09894 -0.08827 -0.08215 -0.07573 Alpha virt. eigenvalues -- -0.06501 -0.05574 -0.05435 -0.04925 -0.04781 Alpha virt. eigenvalues -- -0.04353 -0.03442 -0.01957 -0.01450 -0.01399 Alpha virt. eigenvalues -- -0.00500 0.00356 0.00925 0.01615 0.01688 Alpha virt. eigenvalues -- 0.01949 0.02156 0.02569 0.02997 0.03563 Alpha virt. eigenvalues -- 0.04427 0.05306 0.05966 0.06155 0.07314 Alpha virt. eigenvalues -- 0.07496 0.07837 0.08641 0.09152 0.09481 Alpha virt. eigenvalues -- 0.09965 0.10170 0.10781 0.11332 0.12064 Alpha virt. eigenvalues -- 0.12427 0.13217 0.13527 0.14862 0.15198 Alpha virt. eigenvalues -- 0.15612 0.16182 0.16556 0.17410 0.17844 Alpha virt. eigenvalues -- 0.19369 0.19833 0.20468 0.22081 0.22486 Alpha virt. eigenvalues -- 0.24041 0.26283 0.28388 0.29746 0.30614 Alpha virt. eigenvalues -- 0.31761 0.33083 0.34537 0.35081 0.36433 Alpha virt. eigenvalues -- 0.37248 0.37517 0.38006 0.38254 0.38563 Alpha virt. eigenvalues -- 0.39666 0.40206 0.40824 0.41465 0.42654 Alpha virt. eigenvalues -- 0.43399 0.44319 0.45189 0.45501 0.45975 Alpha virt. eigenvalues -- 0.46927 0.47895 0.48240 0.50878 0.52102 Alpha virt. eigenvalues -- 0.52215 0.52585 0.53506 0.54167 0.55754 Alpha virt. eigenvalues -- 0.56074 0.57602 0.58414 0.59112 0.59203 Alpha virt. eigenvalues -- 0.60583 0.61854 0.62172 0.64468 0.66950 Alpha virt. eigenvalues -- 0.66995 0.68382 0.68646 0.69205 0.70292 Alpha virt. eigenvalues -- 0.70699 0.73551 0.74212 0.76409 0.77494 Alpha virt. eigenvalues -- 0.78150 0.83457 0.85751 0.86925 0.88298 Alpha virt. eigenvalues -- 0.88960 0.90004 0.90416 0.90898 0.93437 Alpha virt. eigenvalues -- 0.94386 0.97403 0.99029 0.99685 1.00627 Alpha virt. eigenvalues -- 1.01225 1.05080 1.06117 1.07506 1.08176 Alpha virt. eigenvalues -- 1.11336 1.12481 1.13716 1.14897 1.15226 Alpha virt. eigenvalues -- 1.17672 1.18532 1.18823 1.22003 1.22964 Alpha virt. eigenvalues -- 1.23765 1.24607 1.31472 1.32747 1.34260 Alpha virt. eigenvalues -- 1.35221 1.37886 1.38549 1.43281 1.44286 Alpha virt. eigenvalues -- 1.45929 1.48196 1.52395 1.54876 1.55941 Alpha virt. eigenvalues -- 1.57366 1.58540 1.61399 1.63191 1.67273 Alpha virt. eigenvalues -- 1.69440 1.70647 1.71643 1.75558 1.77869 Alpha virt. eigenvalues -- 1.79575 1.81453 1.82613 1.85426 1.86072 Alpha virt. eigenvalues -- 1.94519 2.00330 2.02206 2.05307 2.06356 Alpha virt. eigenvalues -- 2.09570 2.13388 2.15459 2.16385 2.19832 Alpha virt. eigenvalues -- 2.20489 2.20940 2.21594 2.23489 2.26644 Alpha virt. eigenvalues -- 2.31944 2.38790 2.41014 2.43055 2.45962 Alpha virt. eigenvalues -- 2.47278 2.49382 2.50791 2.53010 2.53779 Alpha virt. eigenvalues -- 2.55784 2.58554 2.60323 2.61205 2.64679 Alpha virt. eigenvalues -- 2.64880 2.66530 2.68602 2.69834 2.70888 Alpha virt. eigenvalues -- 2.74814 2.78947 2.82916 2.84867 2.86687 Alpha virt. eigenvalues -- 2.89371 2.91076 2.93362 2.93594 2.94793 Alpha virt. eigenvalues -- 2.97132 3.00625 3.01194 3.04630 3.10440 Alpha virt. eigenvalues -- 3.10681 3.11598 3.14170 3.14326 3.16580 Alpha virt. eigenvalues -- 3.17385 3.19214 3.21343 3.23433 3.24221 Alpha virt. eigenvalues -- 3.27044 3.30169 3.31302 3.31894 3.33272 Alpha virt. eigenvalues -- 3.35595 3.35785 3.38596 3.39269 3.40061 Alpha virt. eigenvalues -- 3.40663 3.43254 3.44339 3.45927 3.48740 Alpha virt. eigenvalues -- 3.49748 3.53502 3.53828 3.55900 3.58033 Alpha virt. eigenvalues -- 3.59715 3.61002 3.61340 3.63986 3.67167 Alpha virt. eigenvalues -- 3.72941 3.75268 3.76943 3.78364 3.80909 Alpha virt. eigenvalues -- 3.89084 3.90573 3.99248 3.99941 4.04860 Alpha virt. eigenvalues -- 4.08404 4.10544 4.14510 4.17925 4.30604 Alpha virt. eigenvalues -- 4.38621 4.46073 4.57397 4.58880 4.83301 Alpha virt. eigenvalues -- 4.88394 5.06784 5.39540 5.87022 6.65884 Alpha virt. eigenvalues -- 6.77845 6.86343 7.12022 7.15563 23.49904 Alpha virt. eigenvalues -- 23.73398 23.78314 23.84861 23.86283 23.89668 Alpha virt. eigenvalues -- 23.92891 24.05102 24.08617 49.81108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.34535 -10.43905 -10.41322 -10.36851 -10.36558 1 1 C 1S -0.00000 -0.00000 0.00106 -0.00000 -0.00018 2 2S 0.00000 0.00000 0.00081 -0.00001 -0.00005 3 2PX -0.00001 0.00002 0.00018 0.00015 0.00018 4 2PY 0.00001 0.00001 0.00040 -0.00004 0.00003 5 2PZ -0.00000 0.00001 0.00001 -0.00001 0.00008 6 3S -0.00003 -0.00003 0.00090 0.00035 -0.00087 7 3PX 0.00004 -0.00007 -0.00004 -0.00053 -0.00115 8 3PY -0.00008 -0.00007 -0.00076 0.00047 -0.00064 9 3PZ -0.00000 -0.00005 -0.00005 0.00006 -0.00044 10 4S 0.00010 0.00048 0.00211 -0.00185 0.00165 11 4PX -0.00019 -0.00069 0.00046 -0.00206 -0.00040 12 4PY 0.00021 0.00069 -0.00129 0.00098 0.00100 13 4PZ 0.00001 0.00011 0.00000 0.00051 -0.00108 14 5S 0.00286 0.01844 -0.01682 -0.00091 0.00984 15 5PX 0.00033 -0.00028 -0.00170 -0.00058 0.00210 16 5PY 0.00055 0.00455 -0.00396 0.00098 0.00117 17 5PZ 0.00003 0.00025 -0.00013 0.00011 0.00005 18 6D 0 -0.00000 0.00001 -0.00002 0.00001 0.00013 19 6D+1 -0.00000 -0.00000 0.00002 -0.00001 0.00000 20 6D-1 0.00000 0.00000 -0.00001 0.00001 0.00001 21 6D+2 0.00001 0.00002 -0.00004 0.00000 0.00002 22 6D-2 0.00000 -0.00000 0.00000 -0.00001 -0.00010 23 7D 0 -0.00001 -0.00004 0.00068 0.00011 -0.00086 24 7D+1 -0.00003 -0.00001 -0.00016 -0.00006 0.00016 25 7D-1 0.00002 0.00003 0.00006 -0.00006 0.00021 26 7D+2 -0.00007 -0.00032 0.00125 -0.00132 -0.00100 27 7D-2 -0.00004 -0.00017 -0.00090 -0.00029 -0.00126 28 2 C 1S 0.00000 -0.00004 0.56298 -0.00018 -0.00326 29 2S -0.00000 -0.00001 0.46319 -0.00002 -0.00261 30 2PX -0.00003 0.00003 -0.00047 0.00013 0.00065 31 2PY -0.00001 -0.00000 0.00000 0.00010 -0.00003 32 2PZ 0.00000 -0.00000 -0.00000 -0.00001 0.00000 33 3S -0.00002 -0.00023 0.02304 -0.00173 0.00065 34 3PX 0.00021 -0.00009 0.00467 -0.00090 -0.00128 35 3PY 0.00005 0.00002 -0.00002 -0.00076 0.00019 36 3PZ -0.00000 0.00000 0.00001 0.00005 -0.00001 37 4S 0.00336 0.00772 -0.01329 0.01751 0.00895 38 4PX 0.00263 0.00543 -0.00365 0.00902 0.00724 39 4PY -0.00024 0.00047 0.00005 -0.00593 0.00143 40 4PZ 0.00002 0.00001 -0.00001 -0.00026 0.00011 41 5S 0.00438 0.16337 -0.00727 0.03799 -0.03932 42 5PX 0.00380 0.04806 -0.01736 0.01036 -0.00570 43 5PY -0.00007 0.01494 -0.00044 -0.00592 0.00324 44 5PZ -0.00001 0.00026 0.00001 -0.00003 0.00002 45 6D 0 0.00000 0.00002 -0.00091 0.00016 0.00007 46 6D+1 -0.00000 -0.00000 0.00000 0.00000 0.00000 47 6D-1 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-0.00000 0.00000 0.00000 324 4PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 325 20 H 1S -0.00000 -0.00000 -0.00000 -0.00001 -0.00046 326 2S -0.00000 -0.00000 -0.00000 -0.00045 -0.00359 327 3S -0.00000 -0.00000 -0.00000 -0.00161 -0.00605 328 4PX 0.00000 0.00000 -0.00000 -0.00001 -0.00014 329 4PY 0.00000 0.00000 -0.00000 0.00000 0.00003 330 4PZ 0.00000 -0.00000 0.00000 0.00007 0.00060 331 21 H 1S 0.00000 0.00000 -0.00000 -0.00001 -0.00053 332 2S 0.00000 0.00000 -0.00000 -0.00055 -0.00402 333 3S -0.00000 0.00000 -0.00000 -0.00127 -0.00462 334 4PX 0.00000 0.00000 -0.00000 0.00001 0.00005 335 4PY 0.00000 0.00000 -0.00000 -0.00001 -0.00014 336 4PZ 0.00000 0.00000 -0.00000 0.00005 0.00050 321 322 323 324 325 321 3S 0.01257 322 4PX 0.00000 0.00045 323 4PY 0.00000 -0.00000 0.00033 324 4PZ 0.00000 0.00000 -0.00000 0.00128 325 20 H 1S -0.00129 0.00003 0.00000 0.00004 0.08170 326 2S -0.00501 0.00023 0.00002 0.00024 0.08024 327 3S -0.00303 0.00009 -0.00000 -0.00012 0.01003 328 4PX -0.00009 -0.00000 0.00000 0.00000 0.00000 329 4PY 0.00001 -0.00000 0.00000 0.00000 0.00000 330 4PZ 0.00005 0.00000 0.00001 0.00006 0.00000 331 21 H 1S -0.00115 0.00002 0.00003 0.00001 -0.00001 332 2S -0.00425 0.00016 0.00026 0.00000 -0.00065 333 3S -0.00106 0.00003 0.00010 -0.00013 -0.00181 334 4PX -0.00002 -0.00000 0.00000 0.00001 0.00005 335 4PY -0.00009 0.00001 0.00000 -0.00000 -0.00001 336 4PZ 0.00008 0.00002 0.00000 0.00003 0.00001 326 327 328 329 330 326 2S 0.15894 327 3S 0.03116 0.01486 328 4PX 0.00000 0.00000 0.00119 329 4PY 0.00000 0.00000 0.00000 0.00027 330 4PZ 0.00000 0.00000 -0.00000 -0.00000 0.00066 331 21 H 1S -0.00062 -0.00144 0.00001 0.00004 -0.00001 332 2S -0.00457 -0.00550 0.00009 0.00034 -0.00006 333 3S -0.00665 -0.00280 -0.00014 0.00010 -0.00004 334 4PX 0.00041 0.00005 0.00003 0.00002 0.00000 335 4PY -0.00008 -0.00012 0.00002 0.00001 -0.00000 336 4PZ 0.00008 0.00003 0.00000 -0.00000 -0.00000 331 332 333 334 335 331 21 H 1S 0.08283 332 2S 0.08299 0.16751 333 3S 0.01033 0.03218 0.01559 334 4PX 0.00000 0.00000 0.00000 0.00046 335 4PY 0.00000 0.00000 0.00000 0.00000 0.00128 336 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 336 336 4PZ 0.00048 Gross orbital populations: 1 1 1 C 1S 1.10311 2 2S 0.88525 3 2PX 0.22424 4 2PY 0.21915 5 2PZ 0.22400 6 3S 0.74639 7 3PX 0.50219 8 3PY 0.49320 9 3PZ 0.50151 10 4S 0.46798 11 4PX 0.30142 12 4PY 0.24300 13 4PZ 0.34537 14 5S 0.23894 15 5PX 0.01516 16 5PY 0.00065 17 5PZ 0.01597 18 6D 0 0.00274 19 6D+1 0.00235 20 6D-1 0.00101 21 6D+2 0.00215 22 6D-2 0.00374 23 7D 0 0.00578 24 7D+1 0.00448 25 7D-1 0.00741 26 7D+2 0.01121 27 7D-2 0.00964 28 2 C 1S 1.10371 29 2S 0.88480 30 2PX 0.25054 31 2PY 0.24124 32 2PZ 0.11541 33 3S 0.81119 34 3PX 0.55659 35 3PY 0.55291 36 3PZ 0.29387 37 4S 0.38399 38 4PX 0.10032 39 4PY 0.20379 40 4PZ 0.21437 41 5S -0.48697 42 5PX 0.04963 43 5PY -0.18834 44 5PZ 0.01335 45 6D 0 0.00142 46 6D+1 0.00226 47 6D-1 0.00135 48 6D+2 0.00612 49 6D-2 0.00544 50 7D 0 0.00471 51 7D+1 0.04279 52 7D-1 0.02039 53 7D+2 0.03842 54 7D-2 0.04586 55 3 C 1S 1.10311 56 2S 0.88525 57 2PX 0.22420 58 2PY 0.21913 59 2PZ 0.22403 60 3S 0.74649 61 3PX 0.50197 62 3PY 0.49312 63 3PZ 0.50175 64 4S 0.46827 65 4PX 0.30227 66 4PY 0.24343 67 4PZ 0.34428 68 5S 0.26848 69 5PX 0.01337 70 5PY 0.01143 71 5PZ 0.01476 72 6D 0 0.00269 73 6D+1 0.00253 74 6D-1 0.00090 75 6D+2 0.00211 76 6D-2 0.00378 77 7D 0 0.00564 78 7D+1 0.00471 79 7D-1 0.00749 80 7D+2 0.01120 81 7D-2 0.00965 82 4 H 1S 0.27930 83 2S 0.49815 84 3S 0.05005 85 4PX 0.00684 86 4PY 0.01324 87 4PZ 0.00630 88 5 H 1S 0.26929 89 2S 0.47366 90 3S 0.02957 91 4PX 0.00656 92 4PY 0.00488 93 4PZ 0.01372 94 6 H 1S 0.27387 95 2S 0.47907 96 3S 0.04364 97 4PX 0.01237 98 4PY 0.00442 99 4PZ 0.00874 100 7 C 1S 1.10324 101 2S 0.88507 102 2PX 0.23617 103 2PY 0.23234 104 2PZ 0.18530 105 3S 0.77351 106 3PX 0.53644 107 3PY 0.52953 108 3PZ 0.45797 109 4S 0.33210 110 4PX 0.08811 111 4PY 0.08515 112 4PZ 0.32311 113 5S -0.20316 114 5PX -0.29056 115 5PY -0.13481 116 5PZ -0.03076 117 6D 0 0.00174 118 6D+1 0.00092 119 6D-1 0.00151 120 6D+2 0.00626 121 6D-2 0.00642 122 7D 0 0.00575 123 7D+1 0.01562 124 7D-1 0.02676 125 7D+2 0.03312 126 7D-2 0.03900 127 8 C 1S 1.10338 128 2S 0.88491 129 2PX 0.25040 130 2PY 0.24008 131 2PZ 0.15439 132 3S 0.79160 133 3PX 0.54040 134 3PY 0.52308 135 3PZ 0.38241 136 4S 0.39055 137 4PX 0.19746 138 4PY 0.21307 139 4PZ 0.30555 140 5S 0.27145 141 5PX 0.14858 142 5PY 0.03661 143 5PZ 0.02185 144 6D 0 0.00166 145 6D+1 0.00213 146 6D-1 0.00078 147 6D+2 0.00543 148 6D-2 0.00527 149 7D 0 0.00465 150 7D+1 0.02649 151 7D-1 0.01066 152 7D+2 0.01765 153 7D-2 0.02530 154 9 C 1S 1.10320 155 2S 0.88508 156 2PX 0.24642 157 2PY 0.23205 158 2PZ 0.18326 159 3S 0.77100 160 3PX 0.52595 161 3PY 0.50573 162 3PZ 0.44556 163 4S 0.39522 164 4PX 0.23232 165 4PY 0.19982 166 4PZ 0.35367 167 5S -0.21833 168 5PX 0.04590 169 5PY -0.04630 170 5PZ 0.00644 171 6D 0 0.00173 172 6D+1 0.00129 173 6D-1 0.00074 174 6D+2 0.00514 175 6D-2 0.00574 176 7D 0 0.00384 177 7D+1 0.01418 178 7D-1 0.00965 179 7D+2 0.01060 180 7D-2 0.02466 181 10 C 1S 1.10356 182 2S 0.88490 183 2PX 0.20976 184 2PY 0.26213 185 2PZ 0.15219 186 3S 0.79731 187 3PX 0.45909 188 3PY 0.57246 189 3PZ 0.38346 190 4S 0.25829 191 4PX -0.09836 192 4PY 0.07289 193 4PZ 0.23896 194 5S 0.31011 195 5PX 0.05361 196 5PY -0.01117 197 5PZ 0.03143 198 6D 0 0.00254 199 6D+1 0.00539 200 6D-1 0.00189 201 6D+2 0.01020 202 6D-2 0.00880 203 7D 0 0.00503 204 7D+1 0.04921 205 7D-1 0.02901 206 7D+2 0.04679 207 7D-2 0.07219 208 11 C 1S 1.10321 209 2S 0.88510 210 2PX 0.24772 211 2PY 0.23468 212 2PZ 0.17841 213 3S 0.77495 214 3PX 0.52904 215 3PY 0.51321 216 3PZ 0.43648 217 4S 0.40954 218 4PX 0.19304 219 4PY 0.21411 220 4PZ 0.33909 221 5S -0.24814 222 5PX -0.03470 223 5PY -0.03531 224 5PZ -0.00143 225 6D 0 0.00174 226 6D+1 0.00131 227 6D-1 0.00075 228 6D+2 0.00514 229 6D-2 0.00574 230 7D 0 0.00274 231 7D+1 0.01492 232 7D-1 0.01039 233 7D+2 0.00828 234 7D-2 0.02287 235 12 C 1S 1.10337 236 2S 0.88491 237 2PX 0.25120 238 2PY 0.23906 239 2PZ 0.15528 240 3S 0.79034 241 3PX 0.54136 242 3PY 0.52151 243 3PZ 0.38356 244 4S 0.39267 245 4PX 0.19327 246 4PY 0.21239 247 4PZ 0.30900 248 5S 0.39302 249 5PX 0.07057 250 5PY 0.05690 251 5PZ 0.02361 252 6D 0 0.00165 253 6D+1 0.00207 254 6D-1 0.00078 255 6D+2 0.00537 256 6D-2 0.00535 257 7D 0 0.00440 258 7D+1 0.02531 259 7D-1 0.01071 260 7D+2 0.01696 261 7D-2 0.02637 262 13 H 1S 0.27953 263 2S 0.51724 264 3S 0.05024 265 4PX 0.00714 266 4PY 0.01603 267 4PZ 0.00542 268 14 H 1S 0.27549 269 2S 0.50601 270 3S 0.04839 271 4PX 0.00752 272 4PY 0.01485 273 4PZ 0.00600 274 15 O 1S 1.08387 275 2S 0.90899 276 2PX 0.28810 277 2PY 0.33061 278 2PZ 0.36179 279 3S 1.00151 280 3PX 0.63282 281 3PY 0.68806 282 3PZ 0.74044 283 4S 0.85054 284 4PX 0.38092 285 4PY 0.44374 286 4PZ 0.59144 287 5S -0.00913 288 5PX -0.02028 289 5PY -0.00382 290 5PZ 0.01815 291 6D 0 0.00047 292 6D+1 0.00026 293 6D-1 0.00012 294 6D+2 0.00129 295 6D-2 0.00062 296 7D 0 0.00302 297 7D+1 0.00717 298 7D-1 0.00143 299 7D+2 0.00942 300 7D-2 0.00779 301 16 H 1S 0.26176 302 2S 0.34402 303 3S 0.02534 304 4PX 0.01712 305 4PY 0.02651 306 4PZ 0.01685 307 17 H 1S 0.27653 308 2S 0.51452 309 3S 0.06003 310 4PX 0.00679 311 4PY 0.01526 312 4PZ 0.00634 313 18 H 1S 0.27951 314 2S 0.51744 315 3S 0.05115 316 4PX 0.00712 317 4PY 0.01610 318 4PZ 0.00540 319 19 H 1S 0.26907 320 2S 0.47334 321 3S 0.02827 322 4PX 0.00628 323 4PY 0.00499 324 4PZ 0.01387 325 20 H 1S 0.27433 326 2S 0.47953 327 3S 0.04428 328 4PX 0.01275 329 4PY 0.00445 330 4PZ 0.00836 331 21 H 1S 0.27896 332 2S 0.49637 333 3S 0.04910 334 4PX 0.00676 335 4PY 0.01308 336 4PZ 0.00653 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.851654 0.103244 -0.265700 -0.003858 0.005365 -0.006212 2 C 0.103244 9.533327 -0.324553 -0.014219 0.058440 -0.039121 3 C -0.265700 -0.324553 5.878450 0.408185 0.335862 0.354364 4 H -0.003858 -0.014219 0.408185 0.522373 -0.016477 -0.023257 5 H 0.005365 0.058440 0.335862 -0.016477 0.481234 -0.021311 6 H -0.006212 -0.039121 0.354364 -0.023257 -0.021311 0.500517 7 C -0.031302 -3.489829 0.341232 -0.072313 -0.033412 0.047544 8 C -0.298783 -0.305478 0.195232 0.031981 -0.019908 0.005603 9 C -0.048450 0.816060 -0.101239 0.034730 -0.007148 0.004521 10 C -0.028111 -0.634062 0.039745 -0.001102 -0.000894 0.000454 11 C -0.003812 0.869016 -0.093024 0.000841 0.002619 -0.000709 12 C 0.193950 -1.346978 -0.136248 -0.016690 0.012464 0.000172 13 H -0.003162 0.015092 -0.001697 0.000027 0.000002 -0.000033 14 H 0.000305 -0.003593 0.000035 -0.000000 -0.000000 -0.000000 15 O -0.000065 0.026669 -0.000410 0.000002 -0.000001 -0.000000 16 H 0.000189 0.001175 -0.000212 0.000001 -0.000000 -0.000000 17 H 0.000830 0.004585 -0.000514 0.000065 -0.000001 -0.000002 18 H -0.002814 -0.000795 -0.001303 0.003630 -0.000221 0.000207 19 H 0.344090 0.060351 0.006167 -0.000375 0.000241 0.001066 20 H 0.346714 -0.045749 -0.005231 0.000656 0.001181 -0.002321 21 H 0.423981 -0.014418 -0.013118 -0.000316 -0.000350 0.000638 7 8 9 10 11 12 1 C -0.031302 -0.298783 -0.048450 -0.028111 -0.003812 0.193950 2 C -3.489829 -0.305478 0.816060 -0.634062 0.869016 -1.346978 3 C 0.341232 0.195232 -0.101239 0.039745 -0.093024 -0.136248 4 H -0.072313 0.031981 0.034730 -0.001102 0.000841 -0.016690 5 H -0.033412 -0.019908 -0.007148 -0.000894 0.002619 0.012464 6 H 0.047544 0.005603 0.004521 0.000454 -0.000709 0.000172 7 C 8.607648 0.255383 -0.619865 -0.190383 -0.326232 0.863745 8 C 0.255383 6.320983 -0.614600 0.498746 -0.702270 0.771324 9 C -0.619865 -0.614600 7.060798 -0.097157 0.277278 -1.119288 10 C -0.190383 0.498746 -0.097157 5.724988 -0.449107 0.844609 11 C -0.326232 -0.702270 0.277278 -0.449107 7.054626 -1.139119 12 C 0.863745 0.771324 -1.119288 0.844609 -1.139119 7.424991 13 H -0.071104 0.011768 -0.001280 0.013857 -0.035725 0.410918 14 H 0.026223 -0.016651 0.014114 -0.073824 0.468817 -0.059212 15 O 0.015534 -0.022021 -0.045590 0.425847 -0.177435 -0.083875 16 H 0.005956 -0.008829 -0.035809 -0.027012 0.053638 0.003698 17 H 0.032355 0.052693 0.438752 -0.154159 -0.019806 -0.006054 18 H -0.065243 0.397115 -0.015899 0.021041 -0.003286 0.009541 19 H -0.039076 0.015930 0.002485 -0.000994 -0.008355 -0.026938 20 H 0.059908 -0.001718 -0.000802 0.000506 0.004057 0.009427 21 H -0.070916 -0.010726 0.002947 -0.001345 0.040878 0.010582 13 14 15 16 17 18 1 C -0.003162 0.000305 -0.000065 0.000189 0.000830 -0.002814 2 C 0.015092 -0.003593 0.026669 0.001175 0.004585 -0.000795 3 C -0.001697 0.000035 -0.000410 -0.000212 -0.000514 -0.001303 4 H 0.000027 -0.000000 0.000002 0.000001 0.000065 0.003630 5 H 0.000002 -0.000000 -0.000001 -0.000000 -0.000001 -0.000221 6 H -0.000033 -0.000000 -0.000000 -0.000000 -0.000002 0.000207 7 C -0.071104 0.026223 0.015534 0.005956 0.032355 -0.065243 8 C 0.011768 -0.016651 -0.022021 -0.008829 0.052693 0.397115 9 C -0.001280 0.014114 -0.045590 -0.035809 0.438752 -0.015899 10 C 0.013857 -0.073824 0.425847 -0.027012 -0.154159 0.021041 11 C -0.035725 0.468817 -0.177435 0.053638 -0.019806 -0.003286 12 C 0.410918 -0.059212 -0.083875 0.003698 -0.006054 0.009541 13 H 0.539759 -0.005586 -0.000473 0.000042 0.000079 -0.000352 14 H -0.005586 0.502886 0.005134 -0.000246 -0.000244 0.000078 15 O -0.000473 0.005134 7.903114 0.276327 -0.002933 -0.000473 16 H 0.000042 -0.000246 0.276327 0.414051 0.008734 -0.000100 17 H 0.000079 -0.000244 -0.002933 0.008734 0.531465 -0.006374 18 H -0.000352 0.000078 -0.000473 -0.000100 -0.006374 0.541974 19 H -0.000195 -0.000000 -0.000001 -0.000000 -0.000001 0.000005 20 H 0.000220 -0.000002 -0.000000 0.000000 -0.000000 -0.000032 21 H 0.003445 0.000037 0.000002 0.000000 -0.000000 0.000024 19 20 21 1 C 0.344090 0.346714 0.423981 2 C 0.060351 -0.045749 -0.014418 3 C 0.006167 -0.005231 -0.013118 4 H -0.000375 0.000656 -0.000316 5 H 0.000241 0.001181 -0.000350 6 H 0.001066 -0.002321 0.000638 7 C -0.039076 0.059908 -0.070916 8 C 0.015930 -0.001718 -0.010726 9 C 0.002485 -0.000802 0.002947 10 C -0.000994 0.000506 -0.001345 11 C -0.008355 0.004057 0.040878 12 C -0.026938 0.009427 0.010582 13 H -0.000195 0.000220 0.003445 14 H -0.000000 -0.000002 0.000037 15 O -0.000001 -0.000000 0.000002 16 H -0.000000 0.000000 0.000000 17 H -0.000001 -0.000000 -0.000000 18 H 0.000005 -0.000032 0.000024 19 H 0.478273 -0.020381 -0.016472 20 H -0.020381 0.500484 -0.023213 21 H -0.016472 -0.023213 0.519148 Mulliken charges: 1 1 C -0.578052 2 C 0.730838 3 C -0.616024 4 H 0.146119 5 H 0.202315 6 H 0.177880 7 C 0.754148 8 C -0.555773 9 C 0.055443 10 C 0.088359 11 C 0.187111 12 C -0.621016 13 H 0.124398 14 H 0.141731 15 O -0.319353 16 H 0.308398 17 H 0.120531 18 H 0.123276 19 H 0.204182 20 H 0.176296 21 H 0.149193 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048382 2 C 0.730838 3 C -0.089710 7 C 0.754148 8 C -0.432497 9 C 0.175974 10 C 0.088359 11 C 0.328842 12 C -0.496618 15 O -0.010955 Electronic spatial extent (au): = 1711.9943 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4782 Y= 1.4093 Z= -0.0183 Tot= 2.0424 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.8764 YY= -43.3031 ZZ= -59.4246 XY= 6.2790 XZ= -0.1404 YZ= -0.3427 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.3250 YY= -2.1017 ZZ= -18.2233 XY= 6.2790 XZ= -0.1404 YZ= -0.3427 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.6713 YYY= 0.5159 ZZZ= 0.0621 XYY= 5.7437 XXY= 26.8789 XXZ= -0.4493 XZZ= -2.6339 YZZ= 0.0436 YYZ= -0.0139 XYZ= 0.6696 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1220.4557 YYYY= -406.7890 ZZZZ= -75.0094 XXXY= 112.3432 XXXZ= -2.0236 YYYX= 4.4702 YYYZ= 1.1071 ZZZX= -0.2467 ZZZY= -2.3432 XXYY= -283.1916 XXZZ= -279.5709 YYZZ= -94.6251 XXYZ= -4.3485 YYXZ= -0.0777 ZZXY= 0.7772 N-N= 4.946001554273D+02 E-N=-1.964047776343D+03 KE= 4.228703808153D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.345352 29.126862 2 O -10.439055 15.956749 3 O -10.413216 15.957672 4 O -10.368511 15.951851 5 O -10.365576 15.951719 6 O -10.364318 15.952886 7 O -10.353014 15.950686 8 O -10.345899 15.950735 9 O -10.333686 15.952534 10 O -10.332956 15.952595 11 O -1.263123 2.615176 12 O -1.049658 1.520272 13 O -0.995000 1.540086 14 O -0.940675 1.622784 15 O -0.913471 1.691449 16 O -0.871734 1.373329 17 O -0.827028 1.728277 18 O -0.797387 1.533927 19 O -0.742132 1.795488 20 O -0.733069 1.278746 21 O -0.673398 1.444164 22 O -0.655542 1.415869 23 O -0.624979 1.284969 24 O -0.615212 0.979936 25 O -0.609973 1.227648 26 O -0.600366 1.522764 27 O -0.594383 1.599913 28 O -0.576751 1.500048 29 O -0.556304 1.353275 30 O -0.555669 1.368259 31 O -0.544016 1.354263 32 O -0.541008 1.494972 33 O -0.526066 1.327469 34 O -0.507471 1.534044 35 O -0.442665 1.148032 36 O -0.425905 1.475743 37 V -0.278946 1.479189 38 V -0.185861 1.287928 39 V -0.149127 1.533378 40 V -0.133249 0.549162 41 V -0.125321 0.556398 42 V -0.103205 0.425848 43 V -0.098937 0.461907 44 V -0.088274 0.351087 45 V -0.082151 0.277877 46 V -0.075733 0.408774 47 V -0.065009 0.520973 48 V -0.055741 0.366544 49 V -0.054351 0.428676 50 V -0.049254 0.388379 51 V -0.047813 0.679822 52 V -0.043526 0.422071 53 V -0.034417 0.557664 54 V -0.019571 0.505805 55 V -0.014496 0.361246 56 V -0.013990 0.381258 57 V -0.005003 0.674511 58 V 0.003558 1.034295 59 V 0.009252 0.580083 60 V 0.016149 0.522242 61 V 0.016877 0.563977 62 V 0.019490 0.563480 63 V 0.021558 0.523342 64 V 0.025689 0.501576 65 V 0.029973 0.843896 66 V 0.035632 0.754098 67 V 0.044267 0.948143 68 V 0.053057 0.921677 69 V 0.059665 0.685344 70 V 0.061552 0.644957 71 V 0.073142 0.618185 72 V 0.074960 0.620126 73 V 0.078372 0.839078 74 V 0.086410 0.620877 75 V 0.091522 0.766837 76 V 0.094812 0.649441 77 V 0.099648 0.661891 78 V 0.101699 1.113390 79 V 0.107810 0.798564 80 V 0.113325 0.841288 81 V 0.120643 0.801786 82 V 0.124271 0.741082 83 V 0.132172 1.008969 84 V 0.135272 1.205524 85 V 0.148624 0.627619 86 V 0.151980 0.786950 87 V 0.156116 0.699177 88 V 0.161816 0.982942 89 V 0.165564 0.826895 90 V 0.174103 0.704738 91 V 0.178440 1.034420 92 V 0.193690 1.100617 93 V 0.198334 1.369798 94 V 0.204677 1.108908 95 V 0.220807 1.056909 96 V 0.224862 1.516301 97 V 0.240407 0.975768 98 V 0.262825 1.176625 99 V 0.283884 0.992030 100 V 0.297463 1.070639 101 V 0.306139 1.245274 102 V 0.317606 1.082708 103 V 0.330831 1.557254 104 V 0.345375 1.352059 105 V 0.350812 1.329286 106 V 0.364333 1.289441 107 V 0.372478 1.142843 108 V 0.375172 1.317205 109 V 0.380062 1.603670 110 V 0.382536 1.329152 111 V 0.385629 1.360034 112 V 0.396657 1.608682 113 V 0.402064 1.506884 114 V 0.408241 1.547264 115 V 0.414654 1.499975 116 V 0.426542 1.414024 117 V 0.433988 1.642523 118 V 0.443191 1.667626 119 V 0.451889 1.449578 120 V 0.455015 1.635235 121 V 0.459749 1.541546 122 V 0.469272 1.753428 123 V 0.478953 1.517563 124 V 0.482400 1.562938 125 V 0.508776 1.776220 126 V 0.521022 1.767931 127 V 0.522147 1.640924 128 V 0.525855 1.634836 129 V 0.535062 1.630449 130 V 0.541671 1.600826 131 V 0.557538 1.866574 132 V 0.560740 2.079255 133 V 0.576019 1.562134 134 V 0.584141 1.523690 135 V 0.591124 1.625988 136 V 0.592025 1.555722 137 V 0.605826 1.749158 138 V 0.618542 2.141488 139 V 0.621720 2.064850 140 V 0.644678 1.870025 141 V 0.669503 1.890926 142 V 0.669952 1.901096 143 V 0.683820 1.895658 144 V 0.686465 1.689762 145 V 0.692052 1.803800 146 V 0.702917 1.746426 147 V 0.706993 1.508597 148 V 0.735510 1.811350 149 V 0.742117 1.864863 150 V 0.764087 1.591204 151 V 0.774943 1.598287 152 V 0.781496 1.781741 153 V 0.834572 1.708604 154 V 0.857506 1.812292 155 V 0.869252 1.742981 156 V 0.882982 1.586582 157 V 0.889603 1.697374 158 V 0.900035 2.047822 159 V 0.904160 1.845638 160 V 0.908978 1.966756 161 V 0.934373 1.910719 162 V 0.943857 1.970288 163 V 0.974026 1.906890 164 V 0.990295 2.000137 165 V 0.996849 1.874424 166 V 1.006275 2.169079 167 V 1.012246 2.045108 168 V 1.050799 2.133972 169 V 1.061171 2.047069 170 V 1.075058 1.923707 171 V 1.081764 2.238568 172 V 1.113364 2.023789 173 V 1.124810 2.207683 174 V 1.137156 2.226427 175 V 1.148965 2.435718 176 V 1.152263 2.409928 177 V 1.176716 2.441417 178 V 1.185322 2.368132 179 V 1.188229 2.492811 180 V 1.220032 2.374893 181 V 1.229642 2.405248 182 V 1.237645 2.186629 183 V 1.246075 2.320356 184 V 1.314723 2.534365 185 V 1.327472 2.638663 186 V 1.342601 2.463203 187 V 1.352208 2.354133 188 V 1.378858 2.655363 189 V 1.385492 2.615882 190 V 1.432812 2.977160 191 V 1.442863 2.744207 192 V 1.459293 2.957184 193 V 1.481956 2.262573 194 V 1.523953 2.821415 195 V 1.548761 2.515570 196 V 1.559411 2.648205 197 V 1.573663 3.267431 198 V 1.585398 2.956573 199 V 1.613986 2.603261 200 V 1.631908 2.899317 201 V 1.672727 3.134466 202 V 1.694397 2.727133 203 V 1.706468 2.831195 204 V 1.716434 2.923398 205 V 1.755581 3.026073 206 V 1.778688 2.911708 207 V 1.795753 2.894131 208 V 1.814530 3.025255 209 V 1.826125 2.700977 210 V 1.854262 3.043842 211 V 1.860717 3.121908 212 V 1.945188 2.952483 213 V 2.003303 3.578454 214 V 2.022061 3.307701 215 V 2.053069 3.566257 216 V 2.063560 3.793330 217 V 2.095702 3.944432 218 V 2.133883 3.816378 219 V 2.154587 3.977732 220 V 2.163845 4.127600 221 V 2.198320 4.082911 222 V 2.204889 4.172425 223 V 2.209395 3.968378 224 V 2.215937 3.341592 225 V 2.234890 4.051167 226 V 2.266437 3.813683 227 V 2.319444 3.292774 228 V 2.387895 4.043954 229 V 2.410139 3.933193 230 V 2.430547 3.744464 231 V 2.459623 6.105162 232 V 2.472783 3.925860 233 V 2.493819 4.040325 234 V 2.507915 4.003699 235 V 2.530095 4.036600 236 V 2.537791 4.192258 237 V 2.557844 4.087340 238 V 2.585536 4.461345 239 V 2.603228 5.122674 240 V 2.612045 4.410886 241 V 2.646793 4.733828 242 V 2.648804 4.416542 243 V 2.665303 6.140210 244 V 2.686016 5.496444 245 V 2.698341 6.120726 246 V 2.708877 4.969161 247 V 2.748144 4.919376 248 V 2.789474 5.159330 249 V 2.829156 6.036429 250 V 2.848672 5.830063 251 V 2.866869 4.928291 252 V 2.893712 5.073710 253 V 2.910762 5.877492 254 V 2.933617 5.511361 255 V 2.935942 5.982745 256 V 2.947930 5.139236 257 V 2.971320 5.335896 258 V 3.006253 5.574022 259 V 3.011939 5.500733 260 V 3.046304 5.494370 261 V 3.104399 5.677765 262 V 3.106813 5.538929 263 V 3.115977 4.976668 264 V 3.141697 5.457000 265 V 3.143256 5.715455 266 V 3.165796 5.248746 267 V 3.173850 5.166486 268 V 3.192143 5.387358 269 V 3.213435 5.778971 270 V 3.234333 5.840129 271 V 3.242208 5.782859 272 V 3.270441 5.899963 273 V 3.301686 5.576397 274 V 3.313015 5.451881 275 V 3.318938 5.416882 276 V 3.332718 5.756255 277 V 3.355946 5.610909 278 V 3.357848 5.670806 279 V 3.385960 5.638061 280 V 3.392693 5.337904 281 V 3.400609 6.663246 282 V 3.406629 5.741025 283 V 3.432536 5.412366 284 V 3.443395 5.994474 285 V 3.459269 6.576849 286 V 3.487395 5.678807 287 V 3.497482 5.382118 288 V 3.535023 6.290519 289 V 3.538275 5.786922 290 V 3.558998 6.223005 291 V 3.580333 5.991270 292 V 3.597149 6.220283 293 V 3.610021 5.663443 294 V 3.613401 5.615777 295 V 3.639855 6.142165 296 V 3.671666 6.144652 297 V 3.729407 6.275978 298 V 3.752676 5.977349 299 V 3.769433 6.218207 300 V 3.783641 6.112158 301 V 3.809089 6.017451 302 V 3.890845 5.940689 303 V 3.905732 6.371083 304 V 3.992482 6.091140 305 V 3.999407 6.065583 306 V 4.048599 6.232924 307 V 4.084038 6.301541 308 V 4.105439 6.470268 309 V 4.145096 6.609849 310 V 4.179251 6.647935 311 V 4.306042 7.306157 312 V 4.386210 6.863600 313 V 4.460732 7.408131 314 V 4.573973 7.353309 315 V 4.588803 7.687619 316 V 4.833006 11.793534 317 V 4.883942 8.354380 318 V 5.067835 8.487773 319 V 5.395397 11.831073 320 V 5.870219 12.270230 321 V 6.658839 10.273221 322 V 6.778453 10.406158 323 V 6.863426 10.495886 324 V 7.120220 10.777450 325 V 7.155626 10.837614 326 V 23.499040 60.279588 327 V 23.733981 60.302395 328 V 23.783141 60.345517 329 V 23.848607 60.406662 330 V 23.862834 60.394311 331 V 23.896675 60.401528 332 V 23.928908 60.397184 333 V 24.051018 60.495131 334 V 24.086170 60.510760 335 V 49.811082 123.681791 Total kinetic energy from orbitals= 4.228703808153D+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: C9H11O(+1) BPA electrophile 1 C1 Storage needed: 340368 in NPA, 453060 in NBO ( 104855185 available) GSVD: LWork= 50952 too small for GESVD, short by 71370 words or 71370 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99922 -10.18640 2 C 1 S Val( 2S) 1.08821 -0.41814 3 C 1 S Ryd( 4S) 0.00062 0.84286 4 C 1 S Ryd( 3S) 0.00009 0.73493 5 C 1 S Ryd( 5S) 0.00000 22.88183 6 C 1 px Val( 2p) 1.18786 -0.26783 7 C 1 px Ryd( 4p) 0.00283 0.48392 8 C 1 px Ryd( 3p) 0.00015 0.20721 9 C 1 px Ryd( 5p) 0.00003 2.96664 10 C 1 py Val( 2p) 1.12972 -0.26261 11 C 1 py Ryd( 4p) 0.00274 0.46130 12 C 1 py Ryd( 3p) 0.00027 0.27711 13 C 1 py Ryd( 5p) 0.00007 3.03905 14 C 1 pz Val( 2p) 1.22179 -0.27358 15 C 1 pz Ryd( 4p) 0.00056 0.40008 16 C 1 pz Ryd( 3p) 0.00011 0.19791 17 C 1 pz Ryd( 5p) 0.00004 2.94197 18 C 1 dxy Ryd( 3d) 0.00205 1.64402 19 C 1 dxy Ryd( 4d) 0.00005 3.16382 20 C 1 dxz Ryd( 3d) 0.00122 1.41883 21 C 1 dxz Ryd( 4d) 0.00004 2.92998 22 C 1 dyz Ryd( 3d) 0.00047 1.28191 23 C 1 dyz Ryd( 4d) 0.00009 2.77744 24 C 1 dx2y2 Ryd( 3d) 0.00050 1.40489 25 C 1 dx2y2 Ryd( 4d) 0.00018 2.98033 26 C 1 dz2 Ryd( 3d) 0.00184 1.50217 27 C 1 dz2 Ryd( 4d) 0.00004 3.04979 28 C 2 S Cor( 1S) 1.99910 -10.26928 29 C 2 S Val( 2S) 0.92709 -0.37226 30 C 2 S Ryd( 3S) 0.00042 0.95657 31 C 2 S Ryd( 4S) 0.00013 1.78187 32 C 2 S Ryd( 5S) 0.00001 21.05263 33 C 2 px Val( 2p) 1.03547 -0.22732 34 C 2 px Ryd( 3p) 0.00189 0.60165 35 C 2 px Ryd( 4p) 0.00047 0.91570 36 C 2 px Ryd( 5p) 0.00007 3.07966 37 C 2 py Val( 2p) 1.03886 -0.24612 38 C 2 py Ryd( 3p) 0.00548 0.87094 39 C 2 py Ryd( 4p) 0.00045 0.95281 40 C 2 py Ryd( 5p) 0.00003 2.81162 41 C 2 pz Val( 2p) 0.66484 -0.28687 42 C 2 pz Ryd( 3p) 0.00065 0.37830 43 C 2 pz Ryd( 4p) 0.00035 0.76267 44 C 2 pz Ryd( 5p) 0.00004 2.16441 45 C 2 dxy Ryd( 3d) 0.00051 1.91339 46 C 2 dxy Ryd( 4d) 0.00070 3.51900 47 C 2 dxz Ryd( 3d) 0.00072 1.60076 48 C 2 dxz Ryd( 4d) 0.00006 2.70397 49 C 2 dyz Ryd( 3d) 0.00016 1.60611 50 C 2 dyz Ryd( 4d) 0.00015 2.62057 51 C 2 dx2y2 Ryd( 3d) 0.00067 1.82975 52 C 2 dx2y2 Ryd( 4d) 0.00074 3.21816 53 C 2 dz2 Ryd( 3d) 0.00074 1.88107 54 C 2 dz2 Ryd( 4d) 0.00026 2.84454 55 C 3 S Cor( 1S) 1.99922 -10.18709 56 C 3 S Val( 2S) 1.08794 -0.41861 57 C 3 S Ryd( 4S) 0.00061 0.84344 58 C 3 S Ryd( 3S) 0.00009 0.71327 59 C 3 S Ryd( 5S) 0.00000 22.89897 60 C 3 px Val( 2p) 1.18785 -0.26859 61 C 3 px Ryd( 4p) 0.00281 0.48045 62 C 3 px Ryd( 3p) 0.00015 0.19709 63 C 3 px Ryd( 5p) 0.00003 2.97057 64 C 3 py Val( 2p) 1.12926 -0.26291 65 C 3 py Ryd( 4p) 0.00272 0.46668 66 C 3 py Ryd( 3p) 0.00028 0.26343 67 C 3 py Ryd( 5p) 0.00007 3.05131 68 C 3 pz Val( 2p) 1.22180 -0.27428 69 C 3 pz Ryd( 4p) 0.00051 0.39834 70 C 3 pz Ryd( 3p) 0.00010 0.18589 71 C 3 pz Ryd( 5p) 0.00004 2.94863 72 C 3 dxy Ryd( 3d) 0.00205 1.64921 73 C 3 dxy Ryd( 4d) 0.00005 3.16516 74 C 3 dxz Ryd( 3d) 0.00132 1.43762 75 C 3 dxz Ryd( 4d) 0.00003 2.94747 76 C 3 dyz Ryd( 3d) 0.00045 1.26912 77 C 3 dyz Ryd( 4d) 0.00009 2.76012 78 C 3 dx2y2 Ryd( 3d) 0.00048 1.40177 79 C 3 dx2y2 Ryd( 4d) 0.00018 2.97117 80 C 3 dz2 Ryd( 3d) 0.00177 1.50198 81 C 3 dz2 Ryd( 4d) 0.00004 3.04346 82 H 4 S Val( 1S) 0.77209 -0.11398 83 H 4 S Ryd( 2S) 0.00059 0.66759 84 H 4 S Ryd( 3S) 0.00010 1.88731 85 H 4 px Ryd( 2p) 0.00014 2.12639 86 H 4 py Ryd( 2p) 0.00025 2.50318 87 H 4 pz Ryd( 2p) 0.00013 1.91376 88 H 5 S Val( 1S) 0.73301 -0.12148 89 H 5 S Ryd( 2S) 0.00081 0.72994 90 H 5 S Ryd( 3S) 0.00008 1.82473 91 H 5 px Ryd( 2p) 0.00014 1.92229 92 H 5 py Ryd( 2p) 0.00011 1.90975 93 H 5 pz Ryd( 2p) 0.00021 2.52797 94 H 6 S Val( 1S) 0.74782 -0.11392 95 H 6 S Ryd( 2S) 0.00079 0.75447 96 H 6 S Ryd( 3S) 0.00009 1.78451 97 H 6 px Ryd( 2p) 0.00021 2.40406 98 H 6 py Ryd( 2p) 0.00010 1.93796 99 H 6 pz Ryd( 2p) 0.00014 2.11804 100 C 7 S Cor( 1S) 1.99884 -10.21500 101 C 7 S Val( 2S) 0.88011 -0.30963 102 C 7 S Ryd( 3S) 0.00070 0.88765 103 C 7 S Ryd( 4S) 0.00008 1.34250 104 C 7 S Ryd( 5S) 0.00002 21.00916 105 C 7 px Val( 2p) 1.11555 -0.26513 106 C 7 px Ryd( 4p) 0.00637 1.05996 107 C 7 px Ryd( 3p) 0.00010 0.57840 108 C 7 px Ryd( 5p) 0.00010 3.50397 109 C 7 py Val( 2p) 1.09914 -0.25295 110 C 7 py Ryd( 4p) 0.00584 1.11978 111 C 7 py Ryd( 3p) 0.00023 0.56803 112 C 7 py Ryd( 5p) 0.00017 3.48661 113 C 7 pz Val( 2p) 1.07568 -0.28985 114 C 7 pz Ryd( 4p) 0.00043 0.41983 115 C 7 pz Ryd( 3p) 0.00021 0.25210 116 C 7 pz Ryd( 5p) 0.00003 2.71650 117 C 7 dxy Ryd( 3d) 0.00083 1.92627 118 C 7 dxy Ryd( 4d) 0.00085 3.65261 119 C 7 dxz Ryd( 3d) 0.00068 1.11715 120 C 7 dxz Ryd( 4d) 0.00004 3.12745 121 C 7 dyz Ryd( 3d) 0.00024 1.13167 122 C 7 dyz Ryd( 4d) 0.00016 3.13345 123 C 7 dx2y2 Ryd( 3d) 0.00095 1.96325 124 C 7 dx2y2 Ryd( 4d) 0.00074 3.54530 125 C 7 dz2 Ryd( 3d) 0.00108 1.66612 126 C 7 dz2 Ryd( 4d) 0.00004 3.36401 127 C 8 S Cor( 1S) 1.99910 -10.21949 128 C 8 S Val( 2S) 0.94774 -0.34688 129 C 8 S Ryd( 3S) 0.00122 1.17092 130 C 8 S Ryd( 4S) 0.00011 2.51411 131 C 8 S Ryd( 5S) 0.00002 19.41385 132 C 8 px Val( 2p) 1.08569 -0.22989 133 C 8 px Ryd( 4p) 0.00385 0.93356 134 C 8 px Ryd( 3p) 0.00035 0.53537 135 C 8 px Ryd( 5p) 0.00014 3.37632 136 C 8 py Val( 2p) 1.13642 -0.22245 137 C 8 py Ryd( 4p) 0.00536 0.88769 138 C 8 py Ryd( 3p) 0.00022 0.35288 139 C 8 py Ryd( 5p) 0.00009 3.40526 140 C 8 pz Val( 2p) 0.87133 -0.28548 141 C 8 pz Ryd( 4p) 0.00044 0.38795 142 C 8 pz Ryd( 3p) 0.00037 0.19522 143 C 8 pz Ryd( 5p) 0.00002 2.62704 144 C 8 dxy Ryd( 3d) 0.00079 1.90978 145 C 8 dxy Ryd( 4d) 0.00069 3.48442 146 C 8 dxz Ryd( 3d) 0.00060 1.21356 147 C 8 dxz Ryd( 4d) 0.00010 2.90193 148 C 8 dyz Ryd( 3d) 0.00032 1.17107 149 C 8 dyz Ryd( 4d) 0.00007 2.85823 150 C 8 dx2y2 Ryd( 3d) 0.00081 2.07745 151 C 8 dx2y2 Ryd( 4d) 0.00046 3.48297 152 C 8 dz2 Ryd( 3d) 0.00121 1.68914 153 C 8 dz2 Ryd( 4d) 0.00006 3.18828 154 C 9 S Cor( 1S) 1.99903 -10.20662 155 C 9 S Val( 2S) 0.95697 -0.34843 156 C 9 S Ryd( 3S) 0.00178 1.01445 157 C 9 S Ryd( 4S) 0.00008 2.99732 158 C 9 S Ryd( 5S) 0.00001 19.06889 159 C 9 px Val( 2p) 1.11485 -0.24267 160 C 9 px Ryd( 4p) 0.00612 0.89656 161 C 9 px Ryd( 3p) 0.00020 0.49773 162 C 9 px Ryd( 5p) 0.00019 3.16351 163 C 9 py Val( 2p) 1.14105 -0.24221 164 C 9 py Ryd( 4p) 0.00461 1.00985 165 C 9 py Ryd( 3p) 0.00024 0.35774 166 C 9 py Ryd( 5p) 0.00012 3.17693 167 C 9 pz Val( 2p) 1.03987 -0.28999 168 C 9 pz Ryd( 4p) 0.00066 0.38767 169 C 9 pz Ryd( 3p) 0.00032 0.17988 170 C 9 pz Ryd( 5p) 0.00003 2.58985 171 C 9 dxy Ryd( 3d) 0.00093 1.90905 172 C 9 dxy Ryd( 4d) 0.00076 3.49977 173 C 9 dxz Ryd( 3d) 0.00030 1.12054 174 C 9 dxz Ryd( 4d) 0.00013 2.97087 175 C 9 dyz Ryd( 3d) 0.00063 1.07338 176 C 9 dyz Ryd( 4d) 0.00003 2.93661 177 C 9 dx2y2 Ryd( 3d) 0.00088 1.96474 178 C 9 dx2y2 Ryd( 4d) 0.00032 3.48894 179 C 9 dz2 Ryd( 3d) 0.00160 1.66956 180 C 9 dz2 Ryd( 4d) 0.00003 3.23766 181 C 10 S Cor( 1S) 1.99893 -10.30771 182 C 10 S Val( 2S) 0.84457 -0.33352 183 C 10 S Ryd( 3S) 0.00152 1.29098 184 C 10 S Ryd( 4S) 0.00013 5.82227 185 C 10 S Ryd( 5S) 0.00002 15.35334 186 C 10 px Val( 2p) 0.76911 -0.21764 187 C 10 px Ryd( 4p) 0.00849 0.91410 188 C 10 px Ryd( 3p) 0.00036 0.58172 189 C 10 px Ryd( 5p) 0.00009 2.94699 190 C 10 py Val( 2p) 1.08667 -0.24546 191 C 10 py Ryd( 4p) 0.00370 1.30225 192 C 10 py Ryd( 3p) 0.00071 0.40451 193 C 10 py Ryd( 5p) 0.00016 2.44416 194 C 10 pz Val( 2p) 0.82472 -0.29810 195 C 10 pz Ryd( 4p) 0.00031 0.51001 196 C 10 pz Ryd( 3p) 0.00051 0.25514 197 C 10 pz Ryd( 5p) 0.00008 2.39309 198 C 10 dxy Ryd( 3d) 0.00068 2.44701 199 C 10 dxy Ryd( 4d) 0.00090 3.22485 200 C 10 dxz Ryd( 3d) 0.00162 1.83731 201 C 10 dxz Ryd( 4d) 0.00011 2.35398 202 C 10 dyz Ryd( 3d) 0.00045 1.77449 203 C 10 dyz Ryd( 4d) 0.00004 2.42568 204 C 10 dx2y2 Ryd( 3d) 0.00090 2.43077 205 C 10 dx2y2 Ryd( 4d) 0.00093 3.32256 206 C 10 dz2 Ryd( 3d) 0.00087 2.15118 207 C 10 dz2 Ryd( 4d) 0.00032 2.66367 208 C 11 S Cor( 1S) 1.99903 -10.19899 209 C 11 S Val( 2S) 0.95889 -0.34121 210 C 11 S Ryd( 3S) 0.00181 1.05766 211 C 11 S Ryd( 4S) 0.00010 1.66699 212 C 11 S Ryd( 5S) 0.00001 20.32535 213 C 11 px Val( 2p) 1.10846 -0.22955 214 C 11 px Ryd( 4p) 0.00603 0.97440 215 C 11 px Ryd( 3p) 0.00031 0.44273 216 C 11 px Ryd( 5p) 0.00016 3.19137 217 C 11 py Val( 2p) 1.14540 -0.23613 218 C 11 py Ryd( 4p) 0.00521 0.99909 219 C 11 py Ryd( 3p) 0.00021 0.34389 220 C 11 py Ryd( 5p) 0.00010 3.20144 221 C 11 pz Val( 2p) 1.00906 -0.28006 222 C 11 pz Ryd( 4p) 0.00080 0.41276 223 C 11 pz Ryd( 3p) 0.00025 0.17498 224 C 11 pz Ryd( 5p) 0.00005 2.59275 225 C 11 dxy Ryd( 3d) 0.00090 1.89426 226 C 11 dxy Ryd( 4d) 0.00072 3.51585 227 C 11 dxz Ryd( 3d) 0.00031 1.10424 228 C 11 dxz Ryd( 4d) 0.00012 2.99862 229 C 11 dyz Ryd( 3d) 0.00071 1.05326 230 C 11 dyz Ryd( 4d) 0.00004 2.96196 231 C 11 dx2y2 Ryd( 3d) 0.00096 1.99904 232 C 11 dx2y2 Ryd( 4d) 0.00032 3.52142 233 C 11 dz2 Ryd( 3d) 0.00164 1.64575 234 C 11 dz2 Ryd( 4d) 0.00005 3.25489 235 C 12 S Cor( 1S) 1.99910 -10.21568 236 C 12 S Val( 2S) 0.94841 -0.34356 237 C 12 S Ryd( 3S) 0.00098 1.35746 238 C 12 S Ryd( 4S) 0.00010 1.78201 239 C 12 S Ryd( 5S) 0.00002 19.92563 240 C 12 px Val( 2p) 1.08935 -0.22623 241 C 12 px Ryd( 4p) 0.00379 0.95882 242 C 12 px Ryd( 3p) 0.00038 0.53340 243 C 12 px Ryd( 5p) 0.00015 3.37483 244 C 12 py Val( 2p) 1.13290 -0.21873 245 C 12 py Ryd( 4p) 0.00511 0.90200 246 C 12 py Ryd( 3p) 0.00024 0.34920 247 C 12 py Ryd( 5p) 0.00009 3.40488 248 C 12 pz Val( 2p) 0.87827 -0.28247 249 C 12 pz Ryd( 4p) 0.00045 0.39471 250 C 12 pz Ryd( 3p) 0.00038 0.20583 251 C 12 pz Ryd( 5p) 0.00002 2.62348 252 C 12 dxy Ryd( 3d) 0.00081 1.93258 253 C 12 dxy Ryd( 4d) 0.00073 3.49355 254 C 12 dxz Ryd( 3d) 0.00058 1.22076 255 C 12 dxz Ryd( 4d) 0.00008 2.90437 256 C 12 dyz Ryd( 3d) 0.00032 1.17936 257 C 12 dyz Ryd( 4d) 0.00007 2.86036 258 C 12 dx2y2 Ryd( 3d) 0.00078 2.11313 259 C 12 dx2y2 Ryd( 4d) 0.00045 3.49546 260 C 12 dz2 Ryd( 3d) 0.00119 1.70883 261 C 12 dz2 Ryd( 4d) 0.00006 3.19241 262 H 13 S Val( 1S) 0.77153 -0.10810 263 H 13 S Ryd( 2S) 0.00070 1.23505 264 H 13 S Ryd( 3S) 0.00016 1.54450 265 H 13 px Ryd( 2p) 0.00012 2.52020 266 H 13 py Ryd( 2p) 0.00039 2.70609 267 H 13 pz Ryd( 2p) 0.00018 1.79175 268 H 14 S Val( 1S) 0.74745 -0.09565 269 H 14 S Ryd( 2S) 0.00070 1.18139 270 H 14 S Ryd( 3S) 0.00013 1.53686 271 H 14 px Ryd( 2p) 0.00015 2.55736 272 H 14 py Ryd( 2p) 0.00031 2.66424 273 H 14 pz Ryd( 2p) 0.00021 1.80387 274 O 15 S Cor( 1S) 1.99972 -19.12383 275 O 15 S Val( 2S) 1.63988 -1.09124 276 O 15 S Ryd( 3S) 0.00018 1.09238 277 O 15 S Ryd( 4S) 0.00012 1.80901 278 O 15 S Ryd( 5S) 0.00000 49.50286 279 O 15 px Val( 2p) 1.48984 -0.51026 280 O 15 px Ryd( 3p) 0.00120 0.40808 281 O 15 px Ryd( 4p) 0.00013 1.40616 282 O 15 px Ryd( 5p) 0.00003 4.75960 283 O 15 py Val( 2p) 1.67556 -0.49917 284 O 15 py Ryd( 3p) 0.00288 0.64600 285 O 15 py Ryd( 4p) 0.00004 1.47587 286 O 15 py Ryd( 5p) 0.00004 4.91812 287 O 15 pz Val( 2p) 1.76732 -0.49936 288 O 15 pz Ryd( 3p) 0.00193 0.32073 289 O 15 pz Ryd( 4p) 0.00004 1.05931 290 O 15 pz Ryd( 5p) 0.00001 4.52638 291 O 15 dxy Ryd( 3d) 0.00363 1.78336 292 O 15 dxy Ryd( 4d) 0.00011 6.86888 293 O 15 dxz Ryd( 3d) 0.00187 1.55849 294 O 15 dxz Ryd( 4d) 0.00002 6.72789 295 O 15 dyz Ryd( 3d) 0.00239 1.29482 296 O 15 dyz Ryd( 4d) 0.00001 6.56002 297 O 15 dx2y2 Ryd( 3d) 0.00667 1.86653 298 O 15 dx2y2 Ryd( 4d) 0.00001 6.85069 299 O 15 dz2 Ryd( 3d) 0.00309 1.65660 300 O 15 dz2 Ryd( 4d) 0.00001 6.72428 301 H 16 S Val( 1S) 0.49536 -0.06451 302 H 16 S Ryd( 3S) 0.00057 1.96826 303 H 16 S Ryd( 2S) 0.00036 0.63667 304 H 16 px Ryd( 2p) 0.00033 2.09429 305 H 16 py Ryd( 2p) 0.00027 2.63031 306 H 16 pz Ryd( 2p) 0.00066 1.75136 307 H 17 S Val( 1S) 0.76404 -0.11956 308 H 17 S Ryd( 2S) 0.00089 1.09007 309 H 17 S Ryd( 3S) 0.00013 1.59581 310 H 17 px Ryd( 2p) 0.00012 2.53203 311 H 17 py Ryd( 2p) 0.00035 2.65334 312 H 17 pz Ryd( 2p) 0.00023 1.78774 313 H 18 S Val( 1S) 0.77172 -0.11219 314 H 18 S Ryd( 2S) 0.00073 1.23292 315 H 18 S Ryd( 3S) 0.00015 1.54560 316 H 18 px Ryd( 2p) 0.00012 2.51652 317 H 18 py Ryd( 2p) 0.00039 2.70881 318 H 18 pz Ryd( 2p) 0.00018 1.78812 319 H 19 S Val( 1S) 0.73223 -0.12119 320 H 19 S Ryd( 2S) 0.00080 0.73064 321 H 19 S Ryd( 3S) 0.00008 1.82359 322 H 19 px Ryd( 2p) 0.00014 1.90607 323 H 19 py Ryd( 2p) 0.00012 1.90997 324 H 19 pz Ryd( 2p) 0.00021 2.54170 325 H 20 S Val( 1S) 0.74945 -0.11287 326 H 20 S Ryd( 2S) 0.00078 0.75917 327 H 20 S Ryd( 3S) 0.00009 1.77869 328 H 20 px Ryd( 2p) 0.00021 2.43325 329 H 20 py Ryd( 2p) 0.00010 1.94549 330 H 20 pz Ryd( 2p) 0.00013 2.09004 331 H 21 S Val( 1S) 0.76968 -0.11258 332 H 21 S Ryd( 2S) 0.00058 0.67027 333 H 21 S Ryd( 3S) 0.00010 1.88816 334 H 21 px Ryd( 2p) 0.00014 2.11605 335 H 21 py Ryd( 2p) 0.00025 2.48764 336 H 21 pz Ryd( 2p) 0.00014 1.93623 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 7 1 low occupancy (<1.9990e) core orbital found on C 10 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom C 10 Population inversion found on atom C 11 Population inversion found on atom C 12 Population inversion found on atom H 16 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.64079 1.99922 4.62758 0.01399 6.64079 C 2 0.31993 1.99910 3.66626 0.01471 5.68007 C 3 -0.63994 1.99922 4.62684 0.01388 6.63994 H 4 0.22669 0.00000 0.77209 0.00122 0.77331 H 5 0.26563 0.00000 0.73301 0.00136 0.73437 H 6 0.25085 0.00000 0.74782 0.00133 0.74915 C 7 -0.18919 1.99884 4.17047 0.01987 6.18919 C 8 -0.05758 1.99910 4.04118 0.01729 6.05758 C 9 -0.27174 1.99903 4.25273 0.01997 6.27174 C 10 0.45311 1.99893 3.52506 0.02290 5.54689 C 11 -0.24164 1.99903 4.22180 0.02080 6.24164 C 12 -0.06480 1.99910 4.04893 0.01677 6.06480 H 13 0.22693 0.00000 0.77153 0.00154 0.77307 H 14 0.25105 0.00000 0.74745 0.00150 0.74895 O 15 -0.59671 1.99972 6.57260 0.02439 8.59671 H 16 0.50245 0.00000 0.49536 0.00219 0.49755 H 17 0.23423 0.00000 0.76404 0.00173 0.76577 H 18 0.22671 0.00000 0.77172 0.00157 0.77329 H 19 0.26643 0.00000 0.73223 0.00135 0.73357 H 20 0.24924 0.00000 0.74945 0.00132 0.75076 H 21 0.22912 0.00000 0.76968 0.00121 0.77088 ======================================================================= * Total * 1.00000 19.99128 51.80784 0.20088 72.00000 Natural Population -------------------------------------------------------- Core 19.99128 ( 99.9564% of 20) Valence 51.80784 ( 99.6305% of 52) Natural Minimal Basis 71.79912 ( 99.7210% of 72) Natural Rydberg Basis 0.20088 ( 0.2790% of 72) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.54)3d( 0.01)4p( 0.01) C 2 [core]2S( 0.93)2p( 2.74)3p( 0.01) C 3 [core]2S( 1.09)2p( 3.54)3d( 0.01)4p( 0.01) H 4 1S( 0.77) H 5 1S( 0.73) H 6 1S( 0.75) C 7 [core]2S( 0.88)2p( 3.29)4p( 0.01) C 8 [core]2S( 0.95)2p( 3.09)4p( 0.01) C 9 [core]2S( 0.96)2p( 3.30)4p( 0.01) C 10 [core]2S( 0.84)2p( 2.68)4p( 0.01) C 11 [core]2S( 0.96)2p( 3.26)4p( 0.01) C 12 [core]2S( 0.95)2p( 3.10)4p( 0.01) H 13 1S( 0.77) H 14 1S( 0.75) O 15 [core]2S( 1.64)2p( 4.93)3p( 0.01)3d( 0.02) H 16 1S( 0.50) H 17 1S( 0.76) H 18 1S( 0.77) H 19 1S( 0.73) H 20 1S( 0.75) H 21 1S( 0.77) 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 68.53542 3.46458 10 22 0 4 3 4 0.60 2(2) 1.90 68.53542 3.46458 10 22 0 4 3 4 0.60 3(1) 1.80 68.53542 3.46458 10 22 0 4 3 4 0.60 4(2) 1.80 68.53542 3.46458 10 22 0 4 3 4 0.60 5(1) 1.70 69.71886 2.28114 10 23 0 3 1 4 0.42 6(2) 1.70 69.71886 2.28114 10 23 0 3 1 4 0.42 7(1) 1.60 69.71886 2.28114 10 23 0 3 1 4 0.42 8(2) 1.60 69.71886 2.28114 10 23 0 3 1 4 0.42 9(1) 1.50 70.20660 1.79340 10 24 0 2 0 4 0.27 10(2) 1.50 70.20660 1.79340 10 24 0 2 0 4 0.27 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 7 1 low occupancy (<1.9990e) core orbital found on C 10 -------------------------------------------------------- Core 19.99128 ( 99.956% of 20) Valence Lewis 50.21531 ( 96.568% of 52) ================== ============================ Total Lewis 70.20660 ( 97.509% of 72) ----------------------------------------------------- Valence non-Lewis 1.67070 ( 2.320% of 72) Rydberg non-Lewis 0.12270 ( 0.170% of 72) ================== ============================ Total non-Lewis 1.79340 ( 2.491% of 72) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98128) BD ( 1) C 1 - C 2 ( 49.04%) 0.7003* C 1 s( 30.33%)p 2.29( 69.51%)d 0.01( 0.16%) 0.0003 0.5504 0.0177 -0.0008 0.0001 0.4806 -0.0068 -0.0063 0.0006 0.6810 -0.0117 -0.0125 -0.0009 0.0043 0.0040 -0.0023 -0.0009 0.0323 -0.0009 0.0017 -0.0005 0.0006 0.0004 -0.0130 -0.0000 -0.0201 0.0008 ( 50.96%) 0.7138* C 2 s( 31.60%)p 2.16( 68.35%)d 0.00( 0.05%) -0.0001 0.5622 0.0024 -0.0003 -0.0008 -0.4305 0.0061 0.0040 0.0019 -0.7055 -0.0045 0.0052 0.0016 -0.0182 0.0008 -0.0000 0.0000 0.0100 -0.0091 0.0015 0.0002 0.0012 0.0000 -0.0078 0.0036 -0.0145 -0.0048 2. (1.93866) BD ( 1) C 1 - H 19 ( 62.45%) 0.7902* C 1 s( 21.73%)p 3.60( 78.15%)d 0.01( 0.12%) 0.0002 -0.4661 0.0087 -0.0001 0.0001 0.2851 -0.0071 0.0004 -0.0005 0.1793 -0.0180 0.0023 0.0001 -0.8171 -0.0068 -0.0045 -0.0014 -0.0022 0.0010 0.0133 0.0020 -0.0008 0.0049 -0.0008 -0.0014 -0.0316 -0.0004 ( 37.55%) 0.6128* H 19 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0001 -0.0062 -0.0042 0.0138 3. (1.96638) BD ( 1) C 1 - H 20 ( 62.09%) 0.7880* C 1 s( 23.09%)p 3.33( 76.80%)d 0.00( 0.11%) 0.0001 -0.4805 0.0059 0.0004 -0.0000 0.7120 0.0023 0.0030 -0.0009 -0.1183 -0.0224 0.0039 0.0004 0.4965 0.0028 0.0037 0.0011 0.0120 0.0003 -0.0238 -0.0024 0.0126 -0.0024 -0.0125 -0.0038 0.0032 -0.0023 ( 37.91%) 0.6157* H 20 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0012 -0.0002 -0.0134 0.0008 -0.0078 4. (1.98326) BD ( 1) C 1 - H 21 ( 61.38%) 0.7835* C 1 s( 24.83%)p 3.02( 75.07%)d 0.00( 0.10%) 0.0001 -0.4983 0.0012 -0.0013 0.0001 -0.4226 -0.0213 0.0046 -0.0004 0.6982 -0.0049 0.0041 -0.0006 0.2901 -0.0000 0.0029 0.0010 0.0237 0.0021 0.0109 0.0007 -0.0112 -0.0031 0.0025 0.0036 0.0106 0.0004 ( 38.62%) 0.6214* H 21 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0008 -0.0003 0.0058 -0.0139 -0.0056 5. (1.98148) BD ( 1) C 2 - C 3 ( 50.93%) 0.7136* C 2 s( 31.65%)p 2.16( 68.30%)d 0.00( 0.05%) -0.0001 0.5626 0.0023 -0.0003 -0.0008 -0.4259 0.0060 0.0040 0.0019 0.7079 0.0043 -0.0053 -0.0017 0.0187 -0.0007 -0.0000 0.0000 -0.0099 0.0090 -0.0016 -0.0003 0.0013 0.0001 -0.0081 0.0037 -0.0144 -0.0047 ( 49.07%) 0.7005* C 3 s( 30.36%)p 2.29( 69.48%)d 0.01( 0.16%) 0.0003 0.5507 0.0176 -0.0007 0.0001 0.4791 -0.0072 -0.0060 0.0005 -0.6817 0.0113 0.0126 0.0011 -0.0069 -0.0035 0.0022 0.0009 -0.0323 0.0010 -0.0017 0.0005 0.0006 0.0004 -0.0131 -0.0001 -0.0200 0.0008 6. (1.97632) BD ( 1) C 2 - C 7 ( 48.35%) 0.6953* C 2 s( 36.68%)p 1.72( 63.26%)d 0.00( 0.06%) 0.0001 0.6056 -0.0056 0.0008 0.0017 0.7953 0.0084 -0.0084 0.0003 -0.0028 -0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0002 0.0001 0.0001 0.0000 -0.0010 -0.0009 0.0205 -0.0072 -0.0095 0.0022 ( 51.65%) 0.7187* C 7 s( 35.53%)p 1.81( 64.39%)d 0.00( 0.07%) 0.0001 0.5960 0.0088 0.0015 -0.0006 -0.8024 -0.0077 0.0046 0.0004 0.0034 0.0002 -0.0000 -0.0000 -0.0003 0.0001 0.0000 0.0000 -0.0003 -0.0001 -0.0000 0.0000 -0.0005 0.0003 0.0170 0.0124 -0.0175 -0.0012 7. (1.56403) BD ( 2) C 2 - C 7 ( 35.17%) 0.5930* C 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) -0.0000 -0.0004 0.0001 -0.0001 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0260 0.0005 -0.0010 -0.0003 0.9990 -0.0046 0.0198 0.0080 -0.0001 0.0004 0.0302 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 64.83%) 0.8052* C 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0003 0.0001 0.0000 -0.0000 -0.0037 0.0004 -0.0000 0.0003 0.9998 -0.0049 0.0128 0.0041 0.0009 -0.0002 -0.0154 0.0011 0.0005 0.0000 0.0000 -0.0000 -0.0000 -0.0000 8. (1.98419) BD ( 1) C 3 - H 4 ( 61.28%) 0.7828* C 3 s( 24.88%)p 3.02( 75.02%)d 0.00( 0.09%) -0.0001 0.4988 -0.0010 0.0013 -0.0001 0.4326 0.0212 -0.0045 0.0004 0.7033 -0.0050 0.0043 -0.0006 0.2606 -0.0003 0.0027 0.0010 0.0241 0.0022 0.0098 0.0008 0.0102 0.0028 -0.0023 -0.0037 -0.0114 -0.0006 ( 38.72%) 0.6222* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0008 0.0003 -0.0059 -0.0140 -0.0051 9. (1.93968) BD ( 1) C 3 - H 5 ( 62.43%) 0.7901* C 3 s( 21.77%)p 3.59( 78.11%)d 0.01( 0.12%) 0.0002 -0.4665 0.0086 -0.0000 0.0001 0.3146 -0.0063 0.0004 -0.0006 -0.1626 0.0183 -0.0024 -0.0001 0.8095 0.0067 0.0045 0.0014 0.0019 -0.0009 -0.0154 -0.0019 -0.0021 0.0049 -0.0014 -0.0016 -0.0305 -0.0005 ( 37.57%) 0.6129* H 5 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0001 -0.0067 0.0039 -0.0137 10. (1.96409) BD ( 1) C 3 - H 6 ( 62.13%) 0.7882* C 3 s( 22.97%)p 3.35( 76.92%)d 0.00( 0.11%) 0.0001 -0.4793 0.0061 0.0004 -0.0000 0.6943 0.0021 0.0028 -0.0009 0.1072 0.0222 -0.0038 -0.0003 -0.5245 -0.0031 -0.0038 -0.0011 -0.0112 -0.0002 0.0248 0.0022 0.0129 -0.0026 -0.0118 -0.0037 0.0013 -0.0024 ( 37.87%) 0.6154* H 6 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0012 -0.0002 -0.0132 -0.0007 0.0083 11. (1.97179) BD ( 1) C 7 - C 8 ( 51.55%) 0.7180* C 7 s( 32.14%)p 2.11( 67.79%)d 0.00( 0.07%) -0.0001 0.5669 -0.0034 -0.0010 0.0001 0.4241 0.0098 -0.0030 -0.0005 0.7056 -0.0037 -0.0050 -0.0008 0.0027 0.0002 0.0005 -0.0001 0.0096 0.0119 -0.0001 -0.0000 -0.0003 -0.0000 -0.0072 -0.0064 -0.0186 -0.0003 ( 48.45%) 0.6961* C 8 s( 34.35%)p 1.91( 65.57%)d 0.00( 0.08%) 0.0001 0.5861 0.0023 -0.0008 0.0014 -0.4411 0.0163 0.0065 0.0022 -0.6786 -0.0080 0.0120 -0.0003 0.0112 0.0004 0.0001 -0.0000 0.0106 0.0099 -0.0001 -0.0001 -0.0003 -0.0001 -0.0120 -0.0040 -0.0216 0.0015 12. (1.97182) BD ( 1) C 7 - C 12 ( 51.72%) 0.7192* C 7 s( 32.23%)p 2.10( 67.70%)d 0.00( 0.07%) -0.0001 0.5677 -0.0040 -0.0009 0.0002 0.4186 0.0103 -0.0030 -0.0004 -0.7082 0.0034 0.0051 0.0008 -0.0025 -0.0002 -0.0005 0.0001 -0.0094 -0.0118 0.0001 0.0000 -0.0004 -0.0000 -0.0071 -0.0066 -0.0186 -0.0002 ( 48.28%) 0.6948* C 12 s( 34.18%)p 1.92( 65.73%)d 0.00( 0.08%) 0.0000 0.5847 0.0009 -0.0000 0.0013 -0.4367 0.0166 0.0067 0.0024 0.6826 0.0072 -0.0122 -0.0000 -0.0116 -0.0003 -0.0001 0.0000 -0.0105 -0.0100 0.0001 0.0001 -0.0003 -0.0001 -0.0128 -0.0038 -0.0213 0.0014 13. (1.97774) BD ( 1) C 8 - C 9 ( 49.68%) 0.7049* C 8 s( 36.55%)p 1.73( 63.35%)d 0.00( 0.10%) 0.0001 0.6042 -0.0215 -0.0015 -0.0002 0.7946 -0.0162 -0.0112 0.0026 0.0055 -0.0399 0.0027 -0.0020 -0.0052 0.0004 0.0001 -0.0000 -0.0068 0.0014 -0.0004 -0.0000 -0.0001 0.0001 0.0162 0.0118 -0.0242 0.0029 ( 50.32%) 0.7093* C 9 s( 37.23%)p 1.68( 62.65%)d 0.00( 0.12%) -0.0001 0.6098 -0.0219 0.0007 0.0002 -0.7903 0.0148 0.0103 -0.0025 0.0159 -0.0363 0.0041 -0.0015 0.0026 0.0004 -0.0001 0.0000 0.0092 -0.0014 -0.0004 -0.0000 -0.0004 0.0002 0.0185 0.0111 -0.0251 0.0010 14. (1.72696) BD ( 2) C 8 - C 9 ( 44.52%) 0.6672* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0023 0.0002 -0.0001 -0.0000 0.0047 -0.0003 0.0006 -0.0002 0.0154 0.0002 0.0002 0.0002 0.9993 0.0079 0.0198 0.0027 -0.0003 0.0004 0.0201 0.0071 -0.0116 0.0026 0.0002 0.0001 -0.0005 0.0002 ( 55.48%) 0.7449* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0001 0.0000 -0.0003 -0.0001 0.0036 -0.0000 0.0001 0.0000 0.0159 0.0003 0.0002 -0.0001 0.9994 0.0131 0.0151 0.0034 -0.0005 -0.0000 -0.0131 -0.0064 -0.0180 0.0016 0.0003 -0.0001 0.0008 -0.0001 15. (1.97693) BD ( 1) C 8 - H 18 ( 61.34%) 0.7832* C 8 s( 28.99%)p 2.45( 70.97%)d 0.00( 0.05%) -0.0004 0.5382 0.0151 0.0020 -0.0010 -0.4139 -0.0118 0.0016 0.0005 0.7335 0.0078 0.0034 -0.0018 -0.0105 0.0000 -0.0011 0.0000 -0.0145 -0.0077 0.0003 0.0001 -0.0007 -0.0001 -0.0047 -0.0079 -0.0096 -0.0031 ( 38.66%) 0.6217* H 18 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0016 0.0004 0.0085 -0.0195 0.0006 16. (1.97976) BD ( 1) C 9 - C 10 ( 49.42%) 0.7030* C 9 s( 33.10%)p 2.02( 66.76%)d 0.00( 0.15%) 0.0000 0.5753 -0.0047 -0.0027 0.0006 0.4300 -0.0378 -0.0027 -0.0023 -0.6935 -0.0069 0.0120 -0.0008 0.0095 0.0002 -0.0003 0.0001 -0.0166 -0.0094 0.0001 0.0002 -0.0011 0.0001 -0.0163 -0.0038 -0.0282 0.0029 ( 50.58%) 0.7112* C 10 s( 37.51%)p 1.66( 62.44%)d 0.00( 0.05%) 0.0001 0.6124 0.0096 -0.0009 0.0001 -0.3447 -0.0187 0.0063 0.0001 0.7106 -0.0035 -0.0065 -0.0024 -0.0126 0.0001 0.0001 0.0001 -0.0109 0.0087 0.0002 -0.0001 -0.0006 -0.0000 -0.0117 0.0043 -0.0125 -0.0030 17. (1.97668) BD ( 1) C 9 - H 17 ( 61.75%) 0.7858* C 9 s( 29.53%)p 2.38( 70.42%)d 0.00( 0.05%) -0.0003 0.5430 0.0210 0.0015 -0.0009 0.4334 0.0189 0.0004 -0.0006 0.7182 0.0017 0.0026 -0.0043 -0.0130 -0.0000 -0.0000 0.0000 0.0088 0.0113 -0.0001 -0.0002 -0.0005 -0.0002 -0.0074 -0.0047 -0.0138 -0.0008 ( 38.25%) 0.6184* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0014 0.0010 -0.0099 -0.0191 0.0003 18. (1.97398) BD ( 1) C 10 - C 11 ( 50.90%) 0.7134* C 10 s( 36.65%)p 1.73( 63.31%)d 0.00( 0.04%) -0.0000 0.6054 0.0053 -0.0005 -0.0004 -0.3717 -0.0291 0.0092 -0.0015 -0.7027 0.0041 0.0058 0.0012 0.0124 -0.0001 -0.0001 -0.0000 0.0116 -0.0093 -0.0002 0.0001 -0.0004 0.0001 -0.0105 0.0041 -0.0096 0.0005 ( 49.10%) 0.7007* C 11 s( 32.73%)p 2.05( 67.12%)d 0.00( 0.15%) 0.0001 0.5720 -0.0061 -0.0025 0.0008 0.4299 -0.0373 -0.0017 -0.0026 0.6962 0.0074 -0.0119 0.0011 -0.0094 -0.0003 0.0003 -0.0001 0.0174 0.0093 -0.0001 -0.0002 -0.0012 0.0001 -0.0172 -0.0042 -0.0285 0.0026 19. (1.99491) BD ( 1) C 10 - O 15 ( 32.99%) 0.5744* C 10 s( 25.59%)p 2.90( 74.29%)d 0.00( 0.13%) 0.0001 -0.5051 0.0276 -0.0024 -0.0002 -0.8604 0.0450 0.0106 0.0048 0.0186 -0.0104 0.0010 -0.0036 -0.0004 0.0002 -0.0000 0.0001 -0.0018 -0.0066 0.0000 0.0001 0.0003 0.0003 -0.0221 0.0165 0.0211 -0.0008 ( 67.01%) 0.8186* O 15 s( 37.07%)p 1.69( 62.63%)d 0.01( 0.30%) -0.0000 -0.6088 0.0087 0.0009 0.0000 0.7886 -0.0099 -0.0047 0.0006 -0.0653 0.0014 0.0034 0.0012 0.0014 -0.0000 -0.0001 -0.0000 0.0201 0.0011 -0.0004 -0.0000 0.0002 -0.0000 -0.0408 -0.0028 0.0299 0.0013 20. (1.97841) BD ( 1) C 11 - C 12 ( 50.12%) 0.7079* C 11 s( 37.03%)p 1.70( 62.86%)d 0.00( 0.12%) -0.0001 0.6081 -0.0230 0.0010 -0.0004 -0.7915 0.0157 0.0112 -0.0017 -0.0110 0.0388 -0.0033 0.0017 -0.0030 -0.0005 0.0001 -0.0000 -0.0097 0.0008 0.0005 0.0001 -0.0004 0.0002 0.0180 0.0115 -0.0247 0.0007 ( 49.88%) 0.7063* C 12 s( 36.67%)p 1.72( 63.22%)d 0.00( 0.10%) 0.0001 0.6053 -0.0190 -0.0013 -0.0003 0.7938 -0.0147 -0.0113 0.0025 -0.0108 0.0396 -0.0027 0.0021 0.0059 -0.0004 -0.0001 0.0000 0.0066 -0.0016 0.0004 0.0001 -0.0001 0.0001 0.0169 0.0114 -0.0241 0.0028 21. (1.71930) BD ( 2) C 11 - C 12 ( 54.24%) 0.7365* C 11 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0001 -0.0000 0.0003 0.0000 -0.0041 0.0000 -0.0000 -0.0000 0.0161 0.0003 0.0002 -0.0000 0.9993 0.0134 0.0156 0.0044 -0.0006 -0.0000 -0.0155 -0.0058 0.0212 -0.0024 -0.0004 0.0001 -0.0009 0.0001 ( 45.76%) 0.6765* C 12 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0024 -0.0002 0.0000 -0.0000 -0.0054 0.0003 -0.0006 0.0002 0.0156 0.0002 0.0002 0.0002 0.9993 0.0097 0.0197 0.0034 -0.0003 0.0004 0.0203 0.0063 0.0125 -0.0032 -0.0003 -0.0000 0.0005 -0.0002 22. (1.97583) BD ( 1) C 11 - H 14 ( 62.55%) 0.7909* C 11 s( 30.12%)p 2.32( 69.83%)d 0.00( 0.04%) 0.0003 -0.5484 -0.0226 -0.0014 0.0003 -0.4307 -0.0117 -0.0002 0.0023 0.7158 0.0064 0.0032 -0.0034 -0.0133 -0.0001 -0.0001 0.0000 0.0078 0.0114 -0.0001 -0.0002 0.0004 0.0002 0.0064 0.0043 0.0124 0.0019 ( 37.45%) 0.6120* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 -0.0009 0.0114 -0.0179 0.0003 23. (1.97703) BD ( 1) C 12 - H 13 ( 61.36%) 0.7833* C 12 s( 29.01%)p 2.45( 70.94%)d 0.00( 0.05%) 0.0003 -0.5384 -0.0146 -0.0010 0.0008 0.4203 0.0124 -0.0015 -0.0006 0.7297 0.0062 0.0033 -0.0019 -0.0104 0.0001 -0.0011 0.0000 -0.0146 -0.0078 0.0003 0.0001 0.0007 0.0001 0.0039 0.0080 0.0098 0.0030 ( 38.64%) 0.6216* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 -0.0004 -0.0085 -0.0195 0.0006 24. (1.98582) BD ( 1) O 15 - H 16 ( 75.37%) 0.8682* O 15 s( 21.31%)p 3.67( 78.31%)d 0.02( 0.38%) -0.0002 0.4617 0.0020 -0.0009 -0.0004 0.4188 -0.0241 0.0025 -0.0008 0.7791 -0.0012 -0.0025 -0.0020 -0.0144 0.0001 0.0000 0.0000 0.0090 0.0046 -0.0002 -0.0001 -0.0020 0.0000 -0.0524 -0.0006 -0.0303 0.0007 ( 24.63%) 0.4963* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0034 -0.0010 -0.0067 -0.0203 0.0004 25. (1.99922) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99910) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 27. (1.99922) CR ( 1) C 3 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 28. (1.99884) 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 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -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. (1.99910) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0002 -0.0000 0.0000 -0.0000 0.0003 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 30. (1.99903) CR ( 1) C 9 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 0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 31. (1.99893) CR ( 1) C 10 s(100.00%) 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 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 32. (1.99903) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0003 -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 33. (1.99910) CR ( 1) C 12 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 -0.0003 -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 34. (1.99972) CR ( 1) O 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 35. (0.82546) LP*( 1) C 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0177 0.0003 0.0003 0.0001 0.9993 0.0176 0.0213 0.0087 -0.0000 -0.0001 -0.0075 -0.0095 0.0025 0.0031 -0.0000 -0.0001 -0.0001 -0.0001 36. (1.97730) LP ( 1) O 15 s( 41.54%)p 1.40( 58.29%)d 0.00( 0.17%) -0.0001 0.6445 0.0046 0.0012 0.0002 0.4451 -0.0008 -0.0008 0.0009 -0.6201 -0.0091 -0.0000 -0.0022 0.0116 0.0002 -0.0000 0.0000 0.0373 -0.0024 -0.0007 0.0000 0.0007 -0.0000 0.0100 -0.0008 0.0153 0.0001 37. (1.77169) LP ( 2) O 15 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0185 0.0002 0.0001 -0.0000 0.9986 0.0104 0.0043 -0.0006 -0.0006 0.0000 -0.0320 0.0001 0.0360 -0.0014 -0.0007 0.0000 -0.0012 0.0000 38. (0.00365) RY*( 1) C 1 s( 0.89%)p99.99( 95.30%)d 4.26( 3.81%) -0.0000 0.0027 0.0935 -0.0135 -0.0037 -0.0198 0.7487 0.0090 -0.0056 0.0082 -0.6237 -0.0104 0.0243 0.0008 -0.0459 -0.0044 0.0013 -0.0127 -0.0644 0.0331 -0.0388 -0.0011 0.0328 -0.0027 -0.1559 0.0526 -0.0550 39. (0.00070) RY*( 2) C 1 s( 0.01%)p 1.00( 71.77%)d 0.39( 28.22%) -0.0000 -0.0025 0.0051 0.0033 0.0034 -0.0066 0.0516 -0.0505 -0.0060 0.0061 -0.0159 0.0282 0.0152 -0.0164 0.8253 0.0687 0.1581 -0.0127 0.0290 -0.4575 0.0203 -0.1531 -0.1923 0.0344 -0.0867 0.0307 0.0380 40. (0.00055) RY*( 3) C 1 s( 23.70%)p 2.84( 67.31%)d 0.38( 8.99%) 0.0000 0.0145 0.4686 0.1307 -0.0119 -0.0177 -0.5540 0.0522 0.1073 -0.0191 -0.5706 0.0719 0.1302 0.0048 -0.0540 -0.0196 0.0157 -0.0665 0.0533 -0.0775 0.0285 0.0893 -0.0749 0.1782 -0.1639 -0.0465 0.0385 41. (0.00030) RY*( 4) C 1 s( 13.21%)p 2.08( 27.52%)d 4.49( 59.26%) 0.0000 0.0015 -0.1700 0.3208 -0.0179 -0.0229 -0.0524 -0.2968 -0.0055 -0.0059 -0.2209 0.1834 -0.3031 0.0039 0.0126 0.0876 -0.0405 0.0336 -0.1203 -0.0907 0.0540 0.2987 -0.1245 -0.5071 0.2459 -0.3459 0.1548 42. (0.00023) RY*( 5) C 1 s( 9.12%)p 4.48( 40.87%)d 5.48( 50.00%) 0.0000 0.0018 -0.1856 0.2382 0.0021 -0.0026 -0.1563 0.3752 -0.1831 -0.0274 -0.2211 -0.3519 -0.0586 0.0031 0.1185 0.0425 0.1316 0.3660 -0.1563 0.2272 -0.2106 -0.4194 0.1305 -0.0832 0.0798 -0.1533 0.1266 43. (0.00014) RY*( 6) C 1 s( 7.57%)p 2.93( 22.19%)d 9.27( 70.23%) -0.0000 0.0028 0.2436 0.1245 0.0300 0.0111 0.0295 0.1595 0.2534 0.0084 0.0251 0.2569 0.0729 0.0055 0.1574 0.1789 0.0501 -0.4463 0.1738 0.2799 -0.1626 -0.2847 0.1916 -0.3598 0.3072 0.1419 -0.0803 44. (0.00009) RY*( 7) C 1 s( 6.56%)p 8.66( 56.84%)d 5.58( 36.59%) 45. (0.00008) RY*( 8) C 1 s( 42.12%)p 0.79( 33.12%)d 0.59( 24.76%) 46. (0.00003) RY*( 9) C 1 s( 10.32%)p 6.49( 67.00%)d 2.20( 22.68%) 47. (0.00003) RY*(10) C 1 s( 3.71%)p13.89( 51.58%)d12.04( 44.71%) 48. (0.00001) RY*(11) C 1 s( 0.68%)p99.99( 68.07%)d46.14( 31.25%) 49. (0.00001) RY*(12) C 1 s( 30.46%)p 1.09( 33.08%)d 1.20( 36.46%) 50. (0.00001) RY*(13) C 1 s( 0.33%)p99.99( 94.91%)d14.51( 4.76%) 51. (0.00000) RY*(14) C 1 s( 11.88%)p 0.98( 11.68%)d 6.43( 76.43%) 52. (0.00000) RY*(15) C 1 s( 4.07%)p 9.70( 39.51%)d13.85( 56.42%) 53. (0.00000) RY*(16) C 1 s( 0.20%)p26.81( 5.48%)d99.99( 94.31%) 54. (0.00000) RY*(17) C 1 s( 97.08%)p 0.02( 2.06%)d 0.01( 0.86%) 55. (0.00000) RY*(18) C 1 s( 0.14%)p39.26( 5.67%)d99.99( 94.18%) 56. (0.00000) RY*(19) C 1 s( 1.71%)p55.01( 93.86%)d 2.60( 4.43%) 57. (0.00000) RY*(20) C 1 s( 6.86%)p 0.92( 6.33%)d12.66( 86.81%) 58. (0.00001) RY*(21) C 1 s( 22.18%)p 0.19( 4.24%)d 3.32( 73.59%) 59. (0.00000) RY*(22) C 1 s( 7.20%)p 0.29( 2.06%)d12.61( 90.74%) 60. (0.00568) RY*( 1) C 2 s( 0.00%)p 1.00( 96.24%)d 0.04( 3.76%) -0.0000 0.0001 0.0013 -0.0012 -0.0002 -0.0001 0.0056 -0.0015 0.0003 -0.0088 0.9799 0.0306 0.0183 -0.0007 0.0273 -0.0055 0.0023 -0.0441 0.1885 0.0049 -0.0105 -0.0000 -0.0005 -0.0008 -0.0011 0.0012 0.0007 61. (0.00187) RY*( 2) C 2 s( 1.10%)p83.24( 91.20%)d 7.03( 7.71%) -0.0000 0.0104 -0.0686 0.0782 -0.0054 0.0049 -0.9541 -0.0329 0.0239 -0.0001 0.0066 0.0028 -0.0007 -0.0001 0.0043 -0.0010 -0.0001 -0.0045 -0.0058 0.0024 -0.0019 0.0133 0.0035 -0.0711 0.2624 -0.0537 0.0058 62. (0.00153) RY*( 3) C 2 s( 15.46%)p 1.77( 27.36%)d 3.70( 57.18%) -0.0000 -0.0092 0.3925 -0.0202 0.0071 0.0163 0.1303 0.4904 -0.1256 0.0000 0.0007 0.0001 -0.0002 0.0000 0.0062 -0.0022 0.0003 0.0032 0.0002 0.0013 -0.0047 0.0670 0.0171 -0.0114 0.5880 -0.3335 -0.3314 63. (0.00110) RY*( 4) C 2 s( 0.02%)p99.99( 54.31%)d99.99( 45.67%) -0.0000 0.0003 0.0073 0.0113 0.0020 0.0002 -0.0048 0.0059 -0.0012 -0.0053 0.0019 -0.2515 -0.0243 0.0123 -0.6704 0.1704 -0.0220 0.0926 0.1810 -0.6323 0.1237 -0.0058 -0.0059 -0.0025 0.0097 0.0080 0.0062 64. (0.00078) RY*( 5) C 2 s( 0.01%)p 1.00( 38.21%)d 1.62( 61.79%) -0.0000 0.0003 0.0021 0.0071 0.0014 0.0001 -0.0049 -0.0012 0.0017 -0.0042 -0.0951 -0.5336 0.1371 -0.0020 0.2373 -0.1135 0.0151 0.4432 0.6234 0.1475 -0.1038 -0.0021 0.0081 -0.0020 0.0051 0.0094 0.0088 65. (0.00042) RY*( 6) C 2 s( 23.54%)p 0.13( 3.13%)d 3.12( 73.33%) -0.0000 0.0111 0.3037 0.3736 0.0585 0.0022 0.0164 0.1742 0.0055 0.0001 -0.0004 0.0227 -0.0069 0.0000 0.0070 -0.0034 -0.0004 -0.0045 -0.0042 0.0039 0.0037 -0.4663 0.4723 -0.0970 0.1138 0.3952 0.3380 66. (0.00021) RY*( 7) C 2 s( 0.92%)p60.48( 55.89%)d46.74( 43.19%) -0.0000 0.0006 0.0850 -0.0448 0.0005 0.0011 -0.0168 0.0009 0.0186 -0.0105 0.0405 -0.7378 0.0722 -0.0036 0.0698 0.0445 0.0018 -0.6000 -0.2507 0.0670 -0.0092 0.0075 0.0109 -0.0435 -0.0467 0.0145 -0.0075 67. (0.00019) RY*( 8) C 2 s( 65.38%)p 0.08( 4.97%)d 0.45( 29.65%) -0.0000 0.0061 0.7756 -0.2269 0.0262 0.0067 -0.1642 -0.0416 0.1184 0.0012 -0.0059 0.0825 -0.0073 0.0005 -0.0017 -0.0066 0.0005 0.0681 0.0272 -0.0120 0.0022 0.1899 -0.1853 -0.2293 -0.3779 0.1563 -0.0282 68. (0.00015) RY*( 9) C 2 s( 0.05%)p99.99( 42.11%)d99.99( 57.84%) -0.0000 -0.0001 -0.0031 0.0211 -0.0023 -0.0003 0.0030 -0.0070 -0.0136 -0.0052 -0.0531 0.0923 -0.0068 0.0263 0.6141 -0.1732 0.0399 -0.2041 0.1502 -0.6764 0.2347 0.0378 0.0088 0.0110 0.0029 0.0023 0.0063 69. (0.00015) RY*(10) C 2 s( 5.27%)p 3.00( 15.82%)d14.97( 78.91%) 0.0000 -0.0052 0.1942 0.0173 -0.1211 -0.0156 -0.1668 0.0215 -0.3600 0.0001 0.0011 -0.0056 0.0034 0.0000 -0.0033 -0.0033 -0.0008 0.0012 0.0035 0.0000 0.0095 -0.2835 0.1562 0.6711 -0.3797 -0.2471 -0.1692 70. (0.00009) RY*(11) C 2 s( 56.99%)p 0.43( 24.38%)d 0.33( 18.63%) 71. (0.00008) RY*(12) C 2 s( 0.03%)p99.99( 14.30%)d99.99( 85.67%) 72. (0.00006) RY*(13) C 2 s( 0.28%)p 8.78( 2.50%)d99.99( 97.21%) 73. (0.00005) RY*(14) C 2 s( 5.52%)p 5.97( 32.96%)d11.13( 61.52%) 74. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 97.27%)d 0.03( 2.73%) 75. (0.00001) RY*(16) C 2 s( 0.01%)p 1.00( 2.65%)d36.78( 97.35%) 76. (0.00000) RY*(17) C 2 s( 21.09%)p 0.35( 7.33%)d 3.39( 71.58%) 77. (0.00001) RY*(18) C 2 s( 4.47%)p16.31( 72.91%)d 5.06( 22.61%) 78. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00( 98.06%)d 0.02( 1.94%) 79. (0.00000) RY*(20) C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 80. (0.00000) RY*(21) C 2 s( 7.47%)p 2.11( 15.75%)d10.28( 76.78%) 81. (0.00000) RY*(22) C 2 s( 92.45%)p 0.03( 2.94%)d 0.05( 4.61%) 82. (0.00363) RY*( 1) C 3 s( 0.80%)p99.99( 95.36%)d 4.80( 3.84%) -0.0000 0.0032 0.0881 -0.0146 -0.0038 -0.0195 0.7491 0.0113 -0.0054 -0.0085 0.6241 0.0131 -0.0243 -0.0007 0.0389 0.0037 -0.0019 0.0131 0.0667 -0.0302 0.0359 0.0003 0.0297 -0.0028 -0.1557 0.0540 -0.0592 83. (0.00065) RY*( 2) C 3 s( 0.11%)p99.99( 69.58%)d99.99( 30.31%) -0.0000 -0.0016 0.0309 0.0122 0.0021 -0.0071 0.0190 -0.0503 -0.0021 -0.0052 0.0402 -0.0332 -0.0180 0.0173 -0.8116 -0.0416 -0.1707 0.0188 -0.0324 0.4741 -0.0082 -0.1608 -0.1991 0.0374 -0.0885 0.0210 0.0406 84. (0.00054) RY*( 3) C 3 s( 22.83%)p 3.02( 68.90%)d 0.36( 8.26%) 0.0000 0.0146 0.4620 0.1206 -0.0128 -0.0178 -0.5536 0.0442 0.1186 0.0189 0.5757 -0.0779 -0.1361 -0.0050 0.0954 0.0263 -0.0069 0.0753 -0.0588 0.0538 -0.0279 0.0966 -0.0635 0.1683 -0.1520 -0.0567 0.0427 85. (0.00030) RY*( 4) C 3 s( 13.49%)p 1.97( 26.62%)d 4.44( 59.89%) 0.0000 0.0012 -0.1704 0.3248 -0.0200 -0.0227 -0.0447 -0.2957 -0.0070 0.0054 0.2135 -0.1748 0.3028 -0.0035 -0.0176 -0.0807 0.0382 -0.0121 0.1124 0.0745 -0.0493 0.2883 -0.1202 -0.5123 0.2492 -0.3607 0.1608 86. (0.00023) RY*( 5) C 3 s( 9.39%)p 4.53( 42.52%)d 5.12( 48.10%) 0.0000 0.0020 -0.1874 0.2423 0.0034 -0.0032 -0.1671 0.3869 -0.1923 0.0278 0.2295 0.3525 0.0522 -0.0033 -0.1169 -0.0373 -0.1227 -0.3961 0.1676 -0.2188 0.1989 -0.3913 0.1260 -0.0767 0.0809 -0.1244 0.1080 87. (0.00013) RY*( 6) C 3 s( 8.24%)p 2.74( 22.59%)d 8.40( 69.18%) -0.0000 0.0027 0.2465 0.1441 0.0294 0.0114 0.0351 0.1679 0.2371 -0.0081 -0.0337 -0.2530 -0.0731 -0.0071 -0.1723 -0.1927 -0.0516 0.4262 -0.1623 -0.3052 0.1645 -0.2915 0.2032 -0.3410 0.2998 0.1524 -0.0890 88. (0.00009) RY*( 7) C 3 s( 7.55%)p 7.53( 56.83%)d 4.72( 35.62%) 89. (0.00007) RY*( 8) C 3 s( 42.59%)p 0.69( 29.34%)d 0.66( 28.07%) 90. (0.00003) RY*( 9) C 3 s( 9.63%)p 7.06( 68.04%)d 2.32( 22.33%) 91. (0.00003) RY*(10) C 3 s( 4.92%)p11.19( 55.02%)d 8.15( 40.07%) 92. (0.00001) RY*(11) C 3 s( 0.87%)p74.72( 64.94%)d39.34( 34.19%) 93. (0.00001) RY*(12) C 3 s( 31.93%)p 0.86( 27.62%)d 1.27( 40.45%) 94. (0.00001) RY*(13) C 3 s( 0.12%)p99.99( 96.05%)d31.74( 3.83%) 95. (0.00000) RY*(14) C 3 s( 10.25%)p 1.27( 12.99%)d 7.49( 76.76%) 96. (0.00000) RY*(15) C 3 s( 5.52%)p 7.92( 43.77%)d 9.18( 50.71%) 97. (0.00000) RY*(16) C 3 s( 0.16%)p35.21( 5.61%)d99.99( 94.24%) 98. (0.00000) RY*(17) C 3 s( 97.27%)p 0.02( 1.94%)d 0.01( 0.79%) 99. (0.00000) RY*(18) C 3 s( 0.10%)p50.85( 5.23%)d99.99( 94.66%) 100. (0.00000) RY*(19) C 3 s( 1.71%)p54.85( 93.95%)d 2.53( 4.34%) 101. (0.00000) RY*(20) C 3 s( 6.45%)p 1.01( 6.52%)d13.50( 87.03%) 102. (0.00001) RY*(21) C 3 s( 20.01%)p 0.29( 5.81%)d 3.71( 74.17%) 103. (0.00000) RY*(22) C 3 s( 6.08%)p 0.21( 1.25%)d15.25( 92.68%) 104. (0.00061) RY*( 1) H 4 s( 96.81%)p 0.03( 3.19%) -0.0034 0.9839 -0.0051 -0.1079 -0.1421 0.0062 105. (0.00016) RY*( 2) H 4 s( 8.04%)p11.43( 91.96%) -0.0039 0.0114 0.2833 0.7769 -0.5292 -0.1895 106. (0.00012) RY*( 3) H 4 s( 15.04%)p 5.65( 84.96%) 0.0021 -0.0310 0.3866 -0.0316 -0.1648 0.9063 107. (0.00010) RY*( 4) H 4 s( 70.61%)p 0.42( 29.39%) 108. (0.00003) RY*( 5) H 4 s( 9.52%)p 9.50( 90.48%) 109. (0.00085) RY*( 1) H 5 s( 94.99%)p 0.05( 5.01%) -0.0033 0.9746 0.0034 0.1081 -0.1831 0.0700 110. (0.00013) RY*( 2) H 5 s( 35.45%)p 1.82( 64.55%) 0.0023 -0.0540 0.5930 0.6215 -0.1004 -0.4991 111. (0.00010) RY*( 3) H 5 s( 6.60%)p14.16( 93.40%) 0.0044 -0.0586 0.2500 -0.5675 -0.7398 -0.2544 112. (0.00004) RY*( 4) H 5 s( 21.29%)p 3.70( 78.71%) 113. (0.00004) RY*( 5) H 5 s( 41.70%)p 1.40( 58.30%) 114. (0.00081) RY*( 1) H 6 s( 97.46%)p 0.03( 2.54%) -0.0030 0.9872 0.0015 0.1117 -0.1025 -0.0496 115. (0.00013) RY*( 2) H 6 s( 44.87%)p 1.23( 55.13%) 0.0016 -0.0359 0.6689 0.2692 -0.3362 0.6048 116. (0.00009) RY*( 3) H 6 s( 2.09%)p46.95( 97.91%) 117. (0.00007) RY*( 4) H 6 s( 35.97%)p 1.78( 64.03%) 118. (0.00004) RY*( 5) H 6 s( 19.64%)p 4.09( 80.36%) 119. (0.00681) RY*( 1) C 7 s( 2.39%)p38.33( 91.67%)d 2.48( 5.93%) 0.0000 0.0040 0.1545 -0.0052 -0.0011 0.0185 -0.9564 -0.0079 -0.0309 -0.0004 0.0265 -0.0027 -0.0009 0.0001 0.0007 0.0002 0.0000 -0.0051 0.0060 0.0001 0.0003 -0.0034 0.0034 -0.0179 0.2272 -0.0750 0.0410 120. (0.00611) RY*( 2) C 7 s( 0.00%)p 1.00( 94.63%)d 0.06( 5.37%) -0.0000 -0.0001 0.0005 0.0006 0.0002 -0.0002 0.0271 -0.0000 0.0004 0.0016 0.9715 0.0040 -0.0297 -0.0002 0.0283 0.0047 -0.0023 -0.0402 0.2281 0.0024 0.0008 -0.0001 -0.0000 0.0030 -0.0056 0.0011 -0.0007 121. (0.00097) RY*( 3) C 7 s( 0.02%)p99.99( 19.23%)d99.99( 80.74%) 0.0000 0.0001 0.0141 0.0056 -0.0008 0.0006 -0.0055 -0.0046 0.0057 0.0007 0.1415 0.1990 -0.2895 0.0023 -0.2191 -0.0232 -0.0156 0.7086 -0.4938 0.2383 -0.0563 -0.0007 0.0010 0.0351 -0.0138 0.0033 0.0009 122. (0.00075) RY*( 4) C 7 s( 0.02%)p99.99( 41.53%)d99.99( 58.45%) 0.0000 -0.0001 0.0140 0.0048 0.0006 0.0006 -0.0033 0.0001 0.0054 0.0008 0.0297 0.1337 -0.1207 -0.0072 0.5958 -0.1210 0.1111 0.2133 -0.1707 -0.7083 0.0809 0.0129 -0.0014 0.0340 -0.0154 -0.0019 0.0022 123. (0.00073) RY*( 5) C 7 s( 32.27%)p 0.09( 2.89%)d 2.01( 64.84%) 0.0000 -0.0021 0.5679 0.0127 -0.0049 0.0145 -0.0041 -0.0844 0.1446 -0.0002 -0.0113 -0.0120 0.0113 0.0002 -0.0143 0.0074 -0.0032 -0.0382 0.0257 0.0183 -0.0011 -0.0177 -0.0190 0.7272 -0.3388 -0.0039 0.0402 124. (0.00037) RY*( 6) C 7 s( 46.44%)p 0.23( 10.70%)d 0.92( 42.86%) 0.0000 0.0053 0.6689 -0.1244 0.0389 0.0020 0.1855 -0.1248 -0.2347 -0.0004 -0.0014 0.0061 0.0040 0.0004 0.0401 0.0162 0.0023 0.0143 -0.0079 0.0183 0.0053 -0.3351 -0.1782 -0.3329 0.3445 0.2232 -0.0681 125. (0.00035) RY*( 7) C 7 s( 10.28%)p 0.32( 3.32%)d 8.41( 86.41%) 0.0000 -0.0005 0.3202 -0.0154 0.0035 0.0010 0.0879 -0.0177 -0.0912 -0.0005 0.0028 -0.0307 0.0144 -0.0016 -0.1122 -0.0550 -0.0053 0.0109 0.0028 -0.0867 -0.0258 0.7172 0.5522 -0.1411 0.1284 -0.0074 -0.0024 126. (0.00023) RY*( 8) C 7 s( 0.07%)p99.99( 56.91%)d99.99( 43.02%) -0.0000 -0.0012 0.0260 -0.0021 -0.0063 0.0005 0.0121 0.0233 -0.0067 0.0073 -0.0186 0.4969 -0.1582 0.0089 0.5286 0.1280 0.0115 -0.2325 -0.0664 0.5237 0.2760 0.1098 0.0856 -0.0060 0.0199 -0.0366 0.0132 127. (0.00019) RY*( 9) C 7 s( 10.55%)p 0.20( 2.12%)d 8.28( 87.33%) -0.0000 -0.0272 0.1887 0.2298 -0.1279 -0.0050 0.1026 0.0001 -0.0912 -0.0007 -0.0004 -0.0464 0.0111 0.0000 0.0069 -0.0012 0.0038 0.0272 0.0014 0.0031 -0.0027 -0.0096 -0.1680 -0.1803 -0.0481 -0.8539 0.2833 128. (0.00017) RY*(10) C 7 s( 0.02%)p99.99( 54.48%)d99.99( 45.49%) -0.0000 -0.0011 0.0070 0.0129 -0.0055 0.0003 0.0088 0.0043 -0.0026 0.0143 0.0364 0.4786 -0.3818 -0.0061 -0.4066 0.0236 -0.0493 -0.5072 -0.2499 -0.3111 -0.1821 -0.0469 -0.0402 -0.0046 0.0161 -0.0317 0.0127 129. (0.00011) RY*(11) C 7 s( 30.82%)p 0.84( 25.88%)d 1.40( 43.30%) -0.0000 0.0054 0.0172 0.5519 0.0573 -0.0119 -0.1088 -0.4711 -0.1559 0.0003 -0.0001 0.0083 -0.0162 0.0001 0.0101 0.0106 -0.0027 -0.0133 -0.0033 0.0052 0.0141 -0.2045 0.2966 -0.2541 -0.4604 0.1469 -0.0685 130. (0.00008) RY*(12) C 7 s( 0.69%)p99.99( 85.11%)d20.71( 14.21%) 131. (0.00006) RY*(13) C 7 s( 9.02%)p 1.10( 9.90%)d 8.99( 81.09%) 132. (0.00006) RY*(14) C 7 s( 11.14%)p 7.23( 80.59%)d 0.74( 8.27%) 133. (0.00003) RY*(15) C 7 s( 1.09%)p44.24( 48.17%)d46.59( 50.74%) 134. (0.00003) RY*(16) C 7 s( 0.02%)p99.99( 38.11%)d99.99( 61.87%) 135. (0.00003) RY*(17) C 7 s( 51.89%)p 0.32( 16.74%)d 0.60( 31.37%) 136. (0.00001) RY*(18) C 7 s( 0.08%)p99.99( 95.80%)d52.42( 4.12%) 137. (0.00000) RY*(19) C 7 s( 0.01%)p 1.00( 99.52%)d 0.00( 0.47%) 138. (0.00000) RY*(20) C 7 s( 0.00%)p 1.00( 11.56%)d 7.65( 88.44%) 139. (0.00001) RY*(21) C 7 s( 90.47%)p 0.06( 5.63%)d 0.04( 3.90%) 140. (0.00000) RY*(22) C 7 s( 2.80%)p 2.01( 5.63%)d32.67( 91.57%) 141. (0.00541) RY*( 1) C 8 s( 0.27%)p99.99( 92.33%)d27.66( 7.40%) -0.0000 0.0166 0.0477 0.0025 -0.0110 0.0180 -0.5770 -0.0102 -0.0295 -0.0228 0.7658 -0.0442 0.0112 0.0001 -0.0021 0.0050 0.0031 0.0600 -0.2390 -0.0077 0.0064 0.0023 -0.0016 0.0015 -0.1146 -0.0064 -0.0006 142. (0.00235) RY*( 2) C 8 s( 0.34%)p99.99( 94.95%)d13.84( 4.71%) -0.0000 0.0170 0.0286 0.0472 -0.0083 0.0275 0.7962 -0.0309 -0.1169 0.0100 0.5457 -0.0165 -0.0263 0.0001 -0.0325 -0.0160 -0.0019 0.1117 -0.1233 0.0059 -0.0027 -0.0140 0.0069 0.0858 0.0138 -0.0963 0.0478 143. (0.00077) RY*( 3) C 8 s( 0.38%)p99.99( 38.46%)d99.99( 61.17%) -0.0000 0.0008 0.0557 0.0229 0.0126 0.0005 0.0079 0.0163 -0.0477 -0.0011 -0.0073 0.0513 -0.0094 -0.0172 0.6131 0.0245 0.0496 0.0311 0.0074 0.6439 0.2033 0.2744 0.2010 0.1568 -0.1122 0.0278 -0.0332 144. (0.00069) RY*( 4) C 8 s( 54.22%)p 0.16( 8.76%)d 0.68( 37.02%) -0.0000 0.0058 0.7322 -0.0712 0.0318 0.0148 -0.0051 0.1508 -0.2132 -0.0063 -0.1171 0.0254 0.0038 0.0035 -0.0677 0.0119 -0.0018 0.1618 0.0130 -0.1608 -0.0295 -0.0210 -0.0607 0.4042 -0.3534 0.1351 -0.0805 145. (0.00057) RY*( 5) C 8 s( 1.62%)p13.41( 21.78%)d47.15( 76.60%) -0.0000 0.0019 -0.0724 0.0984 -0.0364 0.0089 0.0071 0.2734 -0.2160 -0.0057 0.2233 0.1446 -0.1584 0.0006 0.0160 0.0098 0.0066 -0.6239 0.5856 -0.0619 -0.0031 0.0177 -0.0257 0.0399 -0.1513 0.0646 -0.0193 146. (0.00044) RY*( 6) C 8 s( 8.45%)p 2.85( 24.04%)d 7.99( 67.51%) -0.0000 0.0027 0.2694 -0.1065 -0.0235 0.0125 -0.0044 0.1843 0.0200 -0.0020 0.0295 -0.1280 0.0353 -0.0113 -0.4157 -0.1005 -0.0659 -0.0610 0.0808 0.5907 -0.0915 -0.4021 0.2707 -0.2472 0.1059 -0.0044 0.0147 147. (0.00032) RY*( 7) C 8 s( 26.02%)p 0.45( 11.67%)d 2.39( 62.30%) -0.0000 0.0096 0.4908 -0.1346 -0.0341 0.0218 0.0598 -0.0073 0.0602 -0.0034 0.0895 -0.1295 0.1150 0.0057 0.2602 -0.0508 0.0263 -0.1288 0.0688 -0.1779 0.0572 0.2886 -0.1101 -0.5743 0.3433 0.1477 -0.0434 148. (0.00022) RY*( 8) C 8 s( 1.80%)p25.14( 45.38%)d29.27( 52.82%) -0.0000 0.0161 0.0535 0.0650 0.1035 -0.0043 0.0286 -0.6122 -0.0059 -0.0118 0.0392 0.1559 -0.1940 -0.0040 -0.0620 0.1032 -0.0010 -0.2094 -0.0762 0.0821 -0.0440 -0.1571 0.0472 0.0955 0.1254 0.5836 -0.2784 149. (0.00013) RY*( 9) C 8 s( 43.39%)p 0.96( 41.70%)d 0.34( 14.91%) 0.0000 -0.0036 0.1031 0.6481 -0.0573 0.0103 -0.0176 -0.1506 -0.0032 0.0061 0.0222 0.3572 0.5061 -0.0029 -0.0375 0.0903 -0.0067 0.1912 0.2100 0.0312 -0.0163 -0.0583 0.0056 -0.2020 -0.1106 -0.0783 -0.0679 150. (0.00011) RY*(10) C 8 s( 16.98%)p 2.04( 34.62%)d 2.85( 48.40%) -0.0000 0.0229 -0.2272 0.3289 0.0977 0.0084 0.0359 0.4909 -0.1060 0.0026 -0.0092 -0.2735 -0.1052 0.0028 -0.0139 -0.0790 -0.0132 0.2960 -0.0546 -0.0193 0.0149 0.0513 -0.0186 -0.1371 -0.0173 0.5391 -0.2830 151. (0.00009) RY*(11) C 8 s( 0.05%)p99.99( 27.85%)d99.99( 72.10%) 152. (0.00004) RY*(12) C 8 s( 20.32%)p 3.20( 65.01%)d 0.72( 14.68%) 153. (0.00004) RY*(13) C 8 s( 1.50%)p39.58( 59.46%)d25.98( 39.04%) 154. (0.00003) RY*(14) C 8 s( 8.86%)p 0.78( 6.91%)d 9.50( 84.23%) 155. (0.00002) RY*(15) C 8 s( 23.51%)p 1.72( 40.43%)d 1.53( 36.06%) 156. (0.00000) RY*(16) C 8 s( 0.10%)p99.99( 92.71%)d70.20( 7.19%) 157. (0.00000) RY*(17) C 8 s( 0.08%)p99.99( 15.72%)d99.99( 84.19%) 158. (0.00000) RY*(18) C 8 s( 0.03%)p27.51( 0.86%)d99.99( 99.10%) 159. (0.00000) RY*(19) C 8 s( 81.53%)p 0.21( 16.87%)d 0.02( 1.60%) 160. (0.00001) RY*(20) C 8 s( 3.80%)p20.04( 76.18%)d 5.26( 20.02%) 161. (0.00001) RY*(21) C 8 s( 5.78%)p14.15( 81.76%)d 2.16( 12.46%) 162. (0.00000) RY*(22) C 8 s( 1.07%)p 2.55( 2.72%)d90.24( 96.22%) 163. (0.00579) RY*( 1) C 9 s( 1.63%)p51.95( 84.73%)d 8.36( 13.64%) 0.0000 0.0153 0.1266 0.0040 0.0046 -0.0042 0.7313 0.0306 -0.0249 -0.0359 0.5542 -0.0459 0.0196 0.0005 -0.0088 0.0019 -0.0019 -0.1849 0.2780 0.0048 -0.0060 0.0033 -0.0039 0.0981 -0.1110 -0.0506 0.0166 164. (0.00291) RY*( 2) C 9 s( 0.57%)p99.99( 97.18%)d 3.96( 2.25%) 0.0000 0.0164 0.0682 0.0277 -0.0003 -0.0345 -0.6207 0.0285 0.1095 0.0181 0.7482 -0.1107 -0.0075 -0.0003 -0.0076 0.0028 -0.0011 -0.0056 0.1145 -0.0030 -0.0023 -0.0000 0.0001 -0.0582 0.0300 -0.0640 0.0313 165. (0.00093) RY*( 3) C 9 s( 70.72%)p 0.13( 9.13%)d 0.28( 20.15%) 0.0000 0.0013 0.8394 -0.0423 0.0305 -0.0219 -0.1544 -0.0630 0.1267 -0.0039 -0.2035 0.0710 -0.0161 0.0000 0.0154 0.0031 -0.0002 -0.3597 0.1036 0.0103 -0.0070 0.0168 -0.0070 0.1481 -0.1881 0.0473 -0.0369 166. (0.00053) RY*( 4) C 9 s( 0.04%)p99.99( 58.97%)d99.99( 40.99%) 0.0000 -0.0000 0.0150 0.0136 0.0042 -0.0005 -0.0034 -0.0046 0.0046 0.0000 -0.0118 -0.0011 0.0013 -0.0004 -0.7476 -0.1468 -0.0948 -0.0156 0.0050 -0.3158 0.1463 -0.5134 0.1567 0.0090 -0.0096 0.0132 -0.0056 167. (0.00034) RY*( 5) C 9 s( 0.07%)p99.99( 55.24%)d99.99( 44.69%) 0.0000 0.0001 0.0024 0.0257 -0.0040 -0.0008 0.0094 -0.0129 0.0297 0.0002 0.0172 0.0157 -0.0060 -0.0077 0.5508 -0.4689 0.1656 -0.0122 -0.0183 -0.2011 0.4803 -0.4059 0.1007 -0.0051 -0.0088 0.0124 -0.0092 168. (0.00026) RY*( 6) C 9 s( 13.64%)p 3.41( 46.46%)d 2.93( 39.90%) 0.0000 0.0049 0.3602 -0.0461 0.0673 -0.0158 0.0491 -0.2410 -0.5046 -0.0133 0.0402 -0.2085 0.3223 0.0006 0.0044 0.0023 -0.0066 0.4683 -0.0200 0.0379 0.0261 -0.0388 -0.0124 -0.4114 -0.0586 0.0076 0.0522 169. (0.00023) RY*( 7) C 9 s( 10.27%)p 4.35( 44.70%)d 4.39( 45.03%) 0.0000 -0.0054 0.1450 0.2835 0.0352 -0.0088 0.1419 -0.3319 0.3581 -0.0038 0.1516 0.2811 -0.2916 0.0008 -0.0252 0.0259 -0.0050 0.2998 -0.5083 0.0307 -0.0052 0.0003 -0.0115 -0.0803 -0.1947 -0.2245 0.0790 170. (0.00019) RY*( 8) C 9 s( 0.05%)p99.99( 8.72%)d99.99( 91.22%) 0.0000 0.0005 0.0228 -0.0048 -0.0006 -0.0010 0.0106 -0.0179 -0.0222 -0.0010 0.0096 -0.0184 0.0006 -0.0017 0.0725 -0.2839 -0.0068 0.0262 -0.0356 -0.7173 -0.3845 0.3979 0.2961 -0.0327 -0.0274 -0.0063 -0.0054 171. (0.00013) RY*( 9) C 9 s( 34.91%)p 1.08( 37.83%)d 0.78( 27.26%) 0.0000 -0.0008 -0.1954 0.5515 0.0820 -0.0056 -0.0583 -0.3986 -0.1200 0.0176 -0.0129 -0.0061 0.4481 -0.0001 0.0005 0.0163 -0.0037 -0.4945 -0.0811 0.0001 -0.0069 0.0183 -0.0064 -0.0579 -0.0567 -0.0877 -0.0827 172. (0.00010) RY*(10) C 9 s( 13.50%)p 3.07( 41.47%)d 3.33( 45.03%) 0.0000 0.0182 0.1665 0.2847 -0.1611 0.0020 0.1209 0.1827 0.4873 -0.0157 0.0090 0.0144 0.3584 0.0003 -0.0068 0.0101 -0.0061 0.1933 0.0320 -0.0072 -0.0105 0.0190 0.0004 -0.1863 0.4242 0.4106 -0.1676 173. (0.00005) RY*(11) C 9 s( 4.89%)p 1.45( 7.10%)d17.98( 88.01%) 174. (0.00003) RY*(12) C 9 s( 8.09%)p 6.42( 51.95%)d 4.94( 39.96%) 175. (0.00002) RY*(13) C 9 s( 5.90%)p 7.58( 44.69%)d 8.38( 49.41%) 176. (0.00000) RY*(14) C 9 s( 5.58%)p 9.71( 54.22%)d 7.20( 40.20%) 177. (0.00000) RY*(15) C 9 s( 82.44%)p 0.13( 11.08%)d 0.08( 6.49%) 178. (0.00000) RY*(16) C 9 s( 0.00%)p 1.00( 6.40%)d14.63( 93.60%) 179. (0.00001) RY*(17) C 9 s( 9.36%)p 3.73( 34.90%)d 5.95( 55.73%) 180. (0.00000) RY*(18) C 9 s( 0.00%)p 1.00( 4.07%)d23.55( 95.93%) 181. (0.00000) RY*(19) C 9 s( 0.01%)p99.99( 67.06%)d99.99( 32.93%) 182. (0.00001) RY*(20) C 9 s( 38.00%)p 0.89( 33.83%)d 0.74( 28.17%) 183. (0.00000) RY*(21) C 9 s( 0.01%)p 1.00( 99.10%)d 0.01( 0.89%) 184. (0.00000) RY*(22) C 9 s( 0.44%)p 3.17( 1.39%)d99.99( 98.17%) 185. (0.00735) RY*( 1) C 10 s( 2.70%)p35.49( 95.87%)d 0.53( 1.43%) -0.0000 0.0461 0.1554 0.0254 -0.0095 0.0244 0.8263 0.0299 -0.0370 -0.0098 -0.5208 0.0384 -0.0109 0.0002 0.0105 -0.0007 0.0003 -0.0530 -0.0484 0.0009 0.0009 0.0005 -0.0014 0.0697 -0.0614 -0.0221 -0.0065 186. (0.00273) RY*( 2) C 10 s( 5.70%)p13.18( 75.15%)d 3.36( 19.15%) 0.0000 -0.0131 0.2346 0.0415 -0.0075 0.0135 -0.4660 0.1495 -0.0635 0.0015 -0.7071 0.0548 0.0665 -0.0001 0.0156 -0.0020 -0.0010 0.0295 -0.0292 -0.0030 0.0002 0.0060 0.0104 -0.0509 0.3025 0.2376 0.1978 187. (0.00179) RY*( 3) C 10 s( 17.94%)p 2.03( 36.42%)d 2.54( 45.64%) 0.0000 0.0119 0.4092 0.0983 0.0467 0.0170 0.1356 0.1201 -0.0745 -0.0147 0.2653 -0.5024 0.0495 0.0003 -0.0083 0.0043 -0.0019 -0.3054 0.4443 -0.0098 -0.0075 0.0064 0.0093 0.0087 0.2596 0.2228 0.2200 188. (0.00174) RY*( 4) C 10 s( 0.01%)p 1.00( 7.61%)d12.14( 92.38%) 0.0000 0.0003 0.0074 0.0015 -0.0006 0.0004 0.0021 0.0039 -0.0017 -0.0002 0.0052 0.0003 0.0017 0.0004 0.0122 0.2586 0.0950 0.0097 0.0036 0.9525 0.0274 0.0794 0.0966 0.0002 0.0068 0.0045 0.0025 189. (0.00125) RY*( 5) C 10 s( 4.07%)p10.37( 42.21%)d13.20( 53.72%) -0.0000 0.0162 0.1799 0.0659 -0.0611 0.0188 0.1487 0.2119 -0.1140 0.0107 0.3533 0.3815 -0.2668 -0.0001 -0.0087 -0.0077 0.0026 -0.0075 -0.5184 -0.0075 0.0088 0.0126 0.0115 0.0847 0.3550 0.2852 0.2310 190. (0.00071) RY*( 6) C 10 s( 34.42%)p 0.07( 2.44%)d 1.83( 63.14%) 0.0000 -0.0023 0.5787 -0.0951 0.0183 0.0193 -0.0773 -0.0173 0.0119 0.0009 0.0625 0.0920 -0.0723 0.0001 -0.0011 -0.0002 0.0016 0.0088 -0.1168 0.0030 0.0012 -0.0262 -0.0097 -0.4969 -0.5990 0.0646 0.0835 191. (0.00045) RY*( 7) C 10 s( 0.03%)p10.51( 0.26%)d99.99( 99.71%) 0.0000 -0.0001 -0.0074 0.0124 0.0064 -0.0003 0.0008 -0.0040 -0.0109 -0.0001 0.0003 0.0007 -0.0005 0.0003 0.0172 0.0402 0.0241 -0.0037 -0.0024 0.0488 -0.0550 -0.9747 0.2014 0.0225 0.0130 0.0199 -0.0103 192. (0.00031) RY*( 8) C 10 s( 0.83%)p 3.91( 3.26%)d99.99( 95.90%) -0.0000 0.0102 -0.0444 0.0695 -0.0380 0.0052 0.1503 0.0064 -0.0482 0.0105 0.0787 -0.0256 0.0249 -0.0002 0.0058 -0.0029 0.0018 0.8830 0.2761 -0.0127 0.0060 -0.0022 0.0063 -0.1470 0.0551 0.2142 0.1798 193. (0.00019) RY*( 9) C 10 s( 49.59%)p 0.14( 6.74%)d 0.88( 43.67%) -0.0000 0.0084 -0.4242 0.5534 0.0981 0.0005 0.0810 -0.2110 0.1048 -0.0019 -0.0372 0.0004 0.0627 0.0001 -0.0064 0.0023 -0.0026 -0.2368 -0.0723 0.0031 -0.0053 0.0040 0.0100 -0.4866 -0.0290 0.2240 0.2958 194. (0.00012) RY*(10) C 10 s( 16.58%)p 1.73( 28.70%)d 3.30( 54.71%) 0.0000 -0.0132 0.0937 0.3238 -0.2281 0.0202 0.0128 0.4928 0.1839 -0.0010 0.0178 -0.0617 -0.0710 0.0000 0.0223 -0.0117 0.0028 0.0742 -0.0175 0.0015 0.0189 -0.0173 -0.0038 -0.3856 0.2552 -0.5070 -0.2642 195. (0.00011) RY*(11) C 10 s( 0.03%)p99.99( 70.49%)d99.99( 29.49%) -0.0000 0.0003 -0.0029 0.0027 0.0159 -0.0009 -0.0027 -0.0220 -0.0016 -0.0002 0.0127 -0.0046 -0.0121 0.0019 0.7240 -0.4219 0.0430 -0.0135 0.0089 0.0952 0.5290 -0.0400 -0.0587 0.0156 -0.0083 0.0141 0.0111 196. (0.00004) RY*(12) C 10 s( 38.66%)p 0.47( 18.27%)d 1.11( 43.07%) 197. (0.00004) RY*(13) C 10 s( 10.37%)p 7.04( 73.08%)d 1.59( 16.54%) 198. (0.00002) RY*(14) C 10 s( 1.98%)p43.36( 85.94%)d 6.09( 12.08%) 199. (0.00001) RY*(15) C 10 s( 16.84%)p 4.35( 73.29%)d 0.59( 9.87%) 200. (0.00001) RY*(16) C 10 s( 0.37%)p99.99( 55.11%)d99.99( 44.52%) 201. (0.00000) RY*(17) C 10 s( 0.00%)p 1.00( 98.97%)d 0.01( 1.03%) 202. (0.00000) RY*(18) C 10 s( 0.01%)p 1.00( 0.42%)d99.99( 99.57%) 203. (0.00000) RY*(19) C 10 s( 0.00%)p 1.00( 87.11%)d 0.15( 12.89%) 204. (0.00000) RY*(20) C 10 s( 93.49%)p 0.02( 2.02%)d 0.05( 4.49%) 205. (0.00000) RY*(21) C 10 s( 0.00%)p 1.00( 35.12%)d 1.85( 64.87%) 206. (0.00000) RY*(22) C 10 s( 6.64%)p 0.23( 1.49%)d13.84( 91.87%) 207. (0.00616) RY*( 1) C 11 s( 1.48%)p59.71( 88.16%)d 7.02( 10.36%) -0.0000 0.0169 0.1195 0.0119 0.0077 -0.0053 0.7193 0.0144 -0.0325 0.0339 -0.5987 0.0444 -0.0357 -0.0006 0.0095 -0.0016 0.0019 0.1396 -0.2387 -0.0034 0.0049 0.0018 -0.0032 0.0839 -0.1131 -0.0796 0.0300 208. (0.00310) RY*( 2) C 11 s( 0.76%)p99.99( 96.57%)d 3.53( 2.67%) 0.0000 0.0141 0.0848 0.0090 -0.0098 -0.0398 -0.6583 0.0413 0.1240 -0.0136 -0.7139 0.0613 0.0057 0.0002 0.0075 -0.0020 0.0012 0.0670 -0.1378 0.0015 0.0031 0.0022 -0.0007 -0.0302 0.0423 -0.0214 0.0059 209. (0.00080) RY*( 3) C 11 s( 65.30%)p 0.18( 11.62%)d 0.35( 23.08%) 0.0000 -0.0007 0.8071 -0.0388 0.0078 -0.0209 -0.0821 -0.1337 0.1690 0.0054 0.2272 -0.1010 -0.0173 -0.0000 -0.0206 0.0014 -0.0002 0.4212 -0.0948 -0.0086 0.0063 0.0143 -0.0040 0.1379 -0.1568 -0.0003 -0.0208 210. (0.00059) RY*( 4) C 11 s( 0.03%)p99.99( 96.19%)d99.99( 3.78%) 0.0000 -0.0001 0.0155 0.0071 0.0039 -0.0003 -0.0057 -0.0077 -0.0009 0.0000 0.0183 0.0020 -0.0022 -0.0098 0.9641 -0.0454 0.1724 0.0062 -0.0075 -0.0304 -0.0060 -0.1839 -0.0539 0.0067 -0.0021 0.0009 0.0030 211. (0.00047) RY*( 5) C 11 s( 5.63%)p 5.66( 31.83%)d11.11( 62.54%) 0.0000 -0.0077 0.2212 -0.0747 -0.0411 -0.0197 0.0779 -0.5256 0.0910 -0.0011 -0.1202 -0.1108 -0.0218 -0.0000 -0.0024 0.0088 0.0013 -0.2951 0.3217 0.0040 -0.0157 -0.0374 0.0123 -0.5159 0.0902 -0.3380 0.2108 212. (0.00030) RY*( 6) C 11 s( 0.19%)p39.12( 7.38%)d99.99( 92.43%) -0.0000 0.0004 -0.0064 0.0429 -0.0020 0.0000 0.0032 0.0104 0.0341 -0.0002 -0.0069 -0.0141 0.0124 0.0164 -0.1029 0.2354 -0.0766 0.0259 0.0107 0.3045 -0.4831 -0.7528 0.1667 0.0290 -0.0219 0.0331 -0.0207 213. (0.00023) RY*( 7) C 11 s( 8.17%)p 5.87( 48.03%)d 5.36( 43.80%) -0.0000 -0.0034 -0.0456 0.2804 0.0324 0.0069 0.0438 0.0958 0.4477 -0.0006 -0.1017 -0.2339 0.4510 -0.0008 0.0149 -0.0055 -0.0023 -0.1390 0.4355 0.0112 0.0307 0.0502 -0.0016 0.3519 -0.2945 -0.1218 -0.0064 214. (0.00015) RY*( 8) C 11 s( 0.04%)p14.60( 0.58%)d99.99( 99.38%) -0.0000 0.0003 0.0193 -0.0044 0.0027 0.0004 0.0011 0.0274 0.0155 0.0011 -0.0041 -0.0133 0.0134 -0.0135 -0.0507 -0.0082 -0.0407 -0.0523 -0.0057 -0.7147 -0.5318 -0.0377 -0.4423 0.0170 0.0036 0.0056 0.0098 215. (0.00011) RY*( 9) C 11 s( 16.18%)p 0.80( 12.97%)d 4.38( 70.85%) -0.0000 0.0236 0.3944 -0.0190 -0.0729 -0.0010 0.0800 0.2573 0.1513 0.0289 -0.0552 0.0881 -0.1500 0.0001 0.0038 0.0029 0.0080 -0.6520 0.0150 0.0339 0.0282 0.0039 0.0201 -0.0492 0.0264 0.5078 -0.1404 216. (0.00011) RY*(10) C 11 s( 50.99%)p 0.53( 26.79%)d 0.44( 22.22%) 0.0000 0.0152 -0.1061 0.7050 -0.0368 -0.0053 0.0228 -0.3011 0.0759 -0.0029 -0.0490 -0.0498 -0.4073 -0.0011 0.0017 -0.0097 -0.0000 0.2038 0.1426 -0.0216 -0.0081 0.0462 -0.0288 -0.1024 0.0194 0.2943 -0.2436 217. (0.00004) RY*(11) C 11 s( 0.97%)p44.35( 43.19%)d57.34( 55.84%) 218. (0.00004) RY*(12) C 11 s( 28.52%)p 0.94( 26.89%)d 1.56( 44.60%) 219. (0.00001) RY*(13) C 11 s( 16.91%)p 4.13( 69.86%)d 0.78( 13.23%) 220. (0.00000) RY*(14) C 11 s( 89.72%)p 0.08( 7.25%)d 0.03( 3.02%) 221. (0.00001) RY*(15) C 11 s( 3.26%)p12.20( 39.78%)d17.46( 56.96%) 222. (0.00000) RY*(16) C 11 s( 0.08%)p26.92( 2.24%)d99.99( 97.68%) 223. (0.00001) RY*(17) C 11 s( 8.83%)p 3.23( 28.54%)d 7.09( 62.63%) 224. (0.00000) RY*(18) C 11 s( 0.08%)p24.38( 1.93%)d99.99( 98.00%) 225. (0.00000) RY*(19) C 11 s( 0.09%)p99.99( 92.78%)d78.23( 7.13%) 226. (0.00000) RY*(20) C 11 s( 0.30%)p99.99( 98.49%)d 4.04( 1.21%) 227. (0.00000) RY*(21) C 11 s( 0.91%)p67.18( 61.35%)d41.32( 37.73%) 228. (0.00000) RY*(22) C 11 s( 1.68%)p 4.67( 7.83%)d53.98( 90.49%) 229. (0.00530) RY*( 1) C 12 s( 0.59%)p99.99( 91.00%)d14.15( 8.41%) -0.0000 0.0163 0.0742 -0.0132 -0.0018 0.0175 -0.5907 -0.0189 -0.0291 0.0222 -0.7456 0.0539 -0.0120 -0.0001 0.0013 -0.0053 -0.0033 -0.0699 0.2486 0.0082 -0.0073 0.0028 -0.0016 0.0287 -0.1255 -0.0246 0.0083 230. (0.00226) RY*( 2) C 12 s( 0.53%)p99.99( 95.10%)d 8.34( 4.38%) -0.0000 0.0168 0.0034 0.0698 -0.0091 0.0259 0.7846 -0.0276 -0.1260 -0.0113 -0.5619 0.0124 0.0273 -0.0001 0.0323 0.0164 0.0020 -0.1061 0.1181 -0.0057 0.0027 -0.0144 0.0071 0.0847 0.0128 -0.0942 0.0457 231. (0.00080) RY*( 3) C 12 s( 0.37%)p99.99( 44.36%)d99.99( 55.27%) -0.0000 0.0004 -0.0324 0.0514 0.0041 -0.0007 0.0080 0.0169 -0.0385 0.0007 -0.0149 -0.0616 0.0139 0.0173 -0.6596 -0.0002 -0.0473 0.0145 -0.0365 -0.5982 -0.2229 0.2824 0.2044 0.1160 -0.0838 0.0250 -0.0318 232. (0.00065) RY*( 4) C 12 s( 1.80%)p14.68( 26.45%)d39.81( 71.74%) -0.0000 0.0036 0.0452 0.1181 -0.0450 0.0117 -0.0177 0.3325 -0.2534 0.0060 -0.2023 -0.1721 0.1298 -0.0015 0.0409 -0.0145 -0.0031 0.5545 -0.5722 0.0942 0.0214 -0.0086 -0.0389 0.1037 -0.2124 0.1139 -0.0528 233. (0.00050) RY*( 5) C 12 s( 41.57%)p 0.21( 8.87%)d 1.19( 49.56%) -0.0000 0.0091 0.6433 0.0052 0.0417 0.0105 0.0380 0.1017 -0.2076 0.0050 0.1712 -0.0275 -0.0435 -0.0025 -0.0237 -0.0331 -0.0094 -0.3165 0.1171 0.1315 0.0005 0.0372 -0.0605 0.3928 -0.3392 0.2578 -0.1535 234. (0.00040) RY*( 6) C 12 s( 18.25%)p 1.10( 20.12%)d 3.38( 61.62%) -0.0000 0.0052 0.4014 -0.1456 -0.0131 0.0162 0.0162 0.2132 0.0099 0.0025 -0.0288 0.1539 -0.0586 0.0103 0.3209 0.1418 0.0639 0.0320 -0.0648 -0.5744 0.0884 -0.3425 0.2547 -0.2769 0.1133 0.0383 -0.0052 235. (0.00030) RY*( 7) C 12 s( 23.38%)p 0.57( 13.35%)d 2.71( 63.27%) -0.0000 0.0104 0.4592 -0.1509 -0.0089 0.0182 0.0682 -0.1275 0.0614 0.0045 -0.1117 0.0943 -0.0896 -0.0068 -0.2790 0.0076 -0.0339 0.1860 -0.0684 0.2658 -0.0746 0.3235 -0.1424 -0.4995 0.3237 0.1854 -0.0602 236. (0.00021) RY*( 8) C 12 s( 1.01%)p53.32( 54.06%)d44.31( 44.92%) -0.0000 0.0114 -0.0011 0.0073 0.0998 -0.0086 0.0152 -0.6671 0.0352 0.0123 -0.0441 -0.1542 0.2173 0.0055 0.1046 -0.0994 0.0100 0.2701 0.0613 -0.1415 0.0413 -0.1991 0.0773 0.1696 0.0863 0.4712 -0.2167 237. (0.00013) RY*( 9) C 12 s( 32.14%)p 1.69( 54.24%)d 0.42( 13.62%) 0.0000 -0.0084 0.1464 0.5381 -0.1015 0.0069 -0.0364 -0.2786 0.0409 -0.0060 -0.0264 -0.3971 -0.5378 0.0039 0.0504 -0.1072 0.0083 -0.1228 -0.2044 -0.0541 0.0101 -0.0749 0.0201 -0.1734 -0.0699 -0.1875 -0.0149 238. (0.00006) RY*(10) C 12 s( 25.93%)p 2.16( 55.90%)d 0.70( 18.17%) 239. (0.00006) RY*(11) C 12 s( 10.10%)p 1.77( 17.84%)d 7.13( 72.05%) 240. (0.00005) RY*(12) C 12 s( 0.04%)p99.99( 38.77%)d99.99( 61.19%) 241. (0.00003) RY*(13) C 12 s( 6.87%)p 3.22( 22.13%)d10.34( 71.01%) 242. (0.00003) RY*(14) C 12 s( 27.29%)p 1.57( 42.77%)d 1.10( 29.94%) 243. (0.00002) RY*(15) C 12 s( 19.99%)p 2.16( 43.16%)d 1.84( 36.84%) 244. (0.00001) RY*(16) C 12 s( 1.21%)p61.66( 74.78%)d19.79( 24.01%) 245. (0.00000) RY*(17) C 12 s( 0.65%)p34.38( 22.23%)d99.99( 77.13%) 246. (0.00000) RY*(18) C 12 s( 0.02%)p99.80( 1.59%)d99.99( 98.40%) 247. (0.00000) RY*(19) C 12 s( 83.75%)p 0.18( 15.38%)d 0.01( 0.87%) 248. (0.00001) RY*(20) C 12 s( 3.54%)p16.63( 58.79%)d10.66( 37.67%) 249. (0.00000) RY*(21) C 12 s( 0.15%)p99.99( 97.83%)d13.93( 2.03%) 250. (0.00000) RY*(22) C 12 s( 0.95%)p 1.53( 1.44%)d99.99( 97.61%) 251. (0.00073) RY*( 1) H 13 s( 95.67%)p 0.05( 4.33%) -0.0012 0.9781 -0.0024 0.1841 -0.0968 0.0049 252. (0.00017) RY*( 2) H 13 s( 90.92%)p 0.10( 9.08%) 0.0059 0.0093 0.9534 -0.1685 -0.2499 -0.0004 253. (0.00018) RY*( 3) H 13 s( 0.04%)p99.99( 99.96%) -0.0006 -0.0081 0.0188 0.0390 0.0434 0.9981 254. (0.00006) RY*( 4) H 13 s( 6.02%)p15.62( 93.98%) 255. (0.00003) RY*( 5) H 13 s( 7.40%)p12.51( 92.60%) 256. (0.00071) RY*( 1) H 14 s( 99.98%)p 0.00( 0.02%) -0.0012 0.9999 0.0027 0.0112 -0.0069 -0.0029 257. (0.00021) RY*( 2) H 14 s( 0.13%)p99.99( 99.87%) 0.0003 0.0028 0.0355 0.0049 0.0016 0.9994 258. (0.00015) RY*( 3) H 14 s( 81.80%)p 0.22( 18.20%) 0.0082 -0.0075 0.9044 0.2184 -0.3650 -0.0325 259. (0.00004) RY*( 4) H 14 s( 12.65%)p 6.90( 87.35%) 260. (0.00004) RY*( 5) H 14 s( 5.49%)p17.22( 94.51%) 261. (0.00285) RY*( 1) O 15 s( 1.65%)p58.20( 96.04%)d 1.40( 2.30%) -0.0000 -0.0058 -0.0821 0.0986 -0.0004 0.0005 0.0716 -0.0380 0.0268 0.0068 -0.9747 0.0108 0.0529 -0.0000 0.0107 0.0006 -0.0009 -0.0358 -0.1463 0.0003 0.0020 0.0001 0.0003 0.0102 -0.0060 0.0077 0.0121 262. (0.00183) RY*( 2) O 15 s( 0.00%)p 1.00( 95.42%)d 0.05( 4.58%) 0.0000 -0.0000 -0.0010 0.0013 0.0000 0.0000 0.0007 -0.0008 0.0001 -0.0001 0.0110 -0.0014 0.0004 -0.0068 0.9729 -0.0711 0.0500 0.0024 0.0007 0.1677 0.1150 0.0654 -0.0132 -0.0013 0.0002 -0.0019 0.0006 263. (0.00031) RY*( 3) O 15 s( 1.47%)p40.45( 59.34%)d26.71( 39.19%) 0.0000 -0.0138 0.0904 0.0743 -0.0280 0.0142 0.6319 0.4321 0.0024 0.0198 0.0245 -0.0500 0.0612 -0.0003 -0.0000 0.0008 -0.0009 0.4673 -0.0536 -0.0086 0.0009 -0.0061 0.0012 0.2718 -0.0258 -0.3069 0.0428 264. (0.00022) RY*( 4) O 15 s( 2.14%)p13.13( 28.13%)d32.55( 69.73%) 0.0000 0.0112 -0.0768 0.1240 -0.0048 0.0404 0.4736 0.0896 -0.0407 -0.0138 0.0460 0.1474 -0.1471 0.0002 -0.0014 -0.0025 0.0024 -0.7909 0.1638 0.0145 -0.0025 -0.0070 0.0037 -0.0184 0.0672 -0.1852 0.0739 265. (0.00014) RY*( 5) O 15 s( 49.35%)p 0.13( 6.42%)d 0.90( 44.24%) -0.0000 -0.0035 0.0288 0.7019 -0.0002 -0.0331 -0.0734 0.0009 -0.2058 -0.0327 0.0438 0.0887 0.0668 0.0002 -0.0020 -0.0009 -0.0015 0.1659 0.0269 -0.0020 -0.0013 -0.0075 0.0007 -0.5896 0.0591 -0.2467 0.0457 266. (0.00008) RY*( 6) O 15 s( 0.00%)p 1.00( 0.84%)d99.99( 99.16%) 267. (0.00004) RY*( 7) O 15 s( 6.10%)p13.45( 82.07%)d 1.94( 11.83%) 268. (0.00003) RY*( 8) O 15 s( 34.40%)p 1.26( 43.39%)d 0.65( 22.21%) 269. (0.00002) RY*( 9) O 15 s( 4.29%)p10.74( 46.06%)d11.57( 49.65%) 270. (0.00000) RY*(10) O 15 s( 99.84%)p 0.00( 0.15%)d 0.00( 0.01%) 271. (0.00000) RY*(11) O 15 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 272. (0.00000) RY*(12) O 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 273. (0.00000) RY*(13) O 15 s( 15.13%)p 3.00( 45.46%)d 2.61( 39.42%) 274. (0.00000) RY*(14) O 15 s( 0.17%)p16.37( 2.70%)d99.99( 97.13%) 275. (0.00000) RY*(15) O 15 s( 0.00%)p 1.00( 2.73%)d35.66( 97.27%) 276. (0.00000) RY*(16) O 15 s( 0.00%)p 1.00( 1.41%)d69.95( 98.59%) 277. (0.00001) RY*(17) O 15 s( 84.35%)p 0.12( 10.40%)d 0.06( 5.25%) 278. (0.00000) RY*(18) O 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 279. (0.00000) RY*(19) O 15 s( 0.42%)p99.99( 93.07%)d15.46( 6.51%) 280. (0.00000) RY*(20) O 15 s( 0.13%)p 2.85( 0.38%)d99.99( 99.49%) 281. (0.00000) RY*(21) O 15 s( 0.63%)p99.99( 86.23%)d20.93( 13.15%) 282. (0.00000) RY*(22) O 15 s( 0.02%)p40.39( 0.89%)d99.99( 99.09%) 283. (0.00066) RY*( 1) H 16 s( 79.06%)p 0.26( 20.94%) -0.0042 0.8860 -0.0750 -0.4477 0.0943 -0.0001 284. (0.00066) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) -0.0000 0.0023 0.0025 0.0005 -0.0184 -0.9998 285. (0.00041) RY*( 3) H 16 s( 88.07%)p 0.14( 11.93%) 0.0073 0.1610 0.9245 0.2198 0.2664 -0.0021 286. (0.00024) RY*( 4) H 16 s( 22.18%)p 3.51( 77.82%) -0.0025 0.4347 -0.1812 0.8244 -0.3140 0.0068 287. (0.00001) RY*( 5) H 16 s( 10.73%)p 8.32( 89.27%) 288. (0.00089) RY*( 1) H 17 s( 99.98%)p 0.00( 0.02%) -0.0015 0.9999 0.0011 -0.0130 -0.0003 0.0024 289. (0.00023) RY*( 2) H 17 s( 0.07%)p99.99( 99.93%) 0.0002 0.0024 0.0265 0.0016 -0.0053 -0.9996 290. (0.00015) RY*( 3) H 17 s( 82.19%)p 0.22( 17.81%) 0.0081 0.0015 0.9065 0.1841 0.3791 0.0223 291. (0.00004) RY*( 4) H 17 s( 13.84%)p 6.23( 86.16%) 292. (0.00004) RY*( 5) H 17 s( 3.97%)p24.19( 96.03%) 293. (0.00077) RY*( 1) H 18 s( 95.52%)p 0.05( 4.48%) -0.0012 0.9774 -0.0022 0.1873 0.0984 -0.0035 294. (0.00018) RY*( 2) H 18 s( 10.80%)p 8.26( 89.20%) 0.0013 -0.0032 0.3286 -0.0176 0.0384 -0.9435 295. (0.00016) RY*( 3) H 18 s( 80.12%)p 0.25( 19.88%) 0.0058 0.0107 0.8950 -0.1719 0.2522 0.3251 296. (0.00006) RY*( 4) H 18 s( 6.28%)p14.92( 93.72%) 297. (0.00003) RY*( 5) H 18 s( 7.33%)p12.65( 92.67%) 298. (0.00084) RY*( 1) H 19 s( 94.63%)p 0.06( 5.37%) -0.0034 0.9728 0.0039 0.1128 0.1890 -0.0727 299. (0.00013) RY*( 2) H 19 s( 34.42%)p 1.91( 65.58%) 0.0024 -0.0595 0.5837 0.6385 0.1009 0.4878 300. (0.00010) RY*( 3) H 19 s( 7.00%)p13.29( 93.00%) 0.0043 -0.0560 0.2585 -0.5680 0.7286 0.2767 301. (0.00004) RY*( 4) H 19 s( 22.12%)p 3.52( 77.88%) 302. (0.00004) RY*( 5) H 19 s( 41.86%)p 1.39( 58.14%) 303. (0.00080) RY*( 1) H 20 s( 97.43%)p 0.03( 2.57%) -0.0030 0.9871 0.0011 0.1161 0.0990 0.0488 304. (0.00013) RY*( 2) H 20 s( 45.47%)p 1.20( 54.53%) 0.0017 -0.0321 0.6736 0.2366 0.3370 -0.6130 305. (0.00009) RY*( 3) H 20 s( 2.30%)p42.50( 97.70%) 306. (0.00007) RY*( 4) H 20 s( 35.54%)p 1.81( 64.46%) 307. (0.00004) RY*( 5) H 20 s( 19.28%)p 4.19( 80.72%) 308. (0.00060) RY*( 1) H 21 s( 96.73%)p 0.03( 3.27%) -0.0034 0.9835 -0.0050 -0.1055 0.1470 -0.0012 309. (0.00015) RY*( 2) H 21 s( 7.74%)p11.92( 92.26%) -0.0037 0.0097 0.2780 0.7896 0.5127 0.1904 310. (0.00012) RY*( 3) H 21 s( 16.88%)p 4.92( 83.12%) 0.0022 -0.0309 0.4097 -0.0460 0.1807 -0.8924 311. (0.00009) RY*( 4) H 21 s( 68.81%)p 0.45( 31.19%) 312. (0.00003) RY*( 5) H 21 s( 9.86%)p 9.14( 90.14%) 313. (0.01454) BD*( 1) C 1 - C 2 ( 50.96%) 0.7138* C 1 s( 30.33%)p 2.29( 69.51%)d 0.01( 0.16%) 0.0003 0.5504 0.0177 -0.0008 0.0001 0.4806 -0.0068 -0.0063 0.0006 0.6810 -0.0117 -0.0125 -0.0009 0.0043 0.0040 -0.0023 -0.0009 0.0323 -0.0009 0.0017 -0.0005 0.0006 0.0004 -0.0130 -0.0000 -0.0201 0.0008 ( 49.04%) -0.7003* C 2 s( 31.60%)p 2.16( 68.35%)d 0.00( 0.05%) -0.0001 0.5622 0.0024 -0.0003 -0.0008 -0.4305 0.0061 0.0040 0.0019 -0.7055 -0.0045 0.0052 0.0016 -0.0182 0.0008 -0.0000 0.0000 0.0100 -0.0091 0.0015 0.0002 0.0012 0.0000 -0.0078 0.0036 -0.0145 -0.0048 314. (0.00704) BD*( 1) C 1 - H 19 ( 37.55%) 0.6128* C 1 s( 21.73%)p 3.60( 78.15%)d 0.01( 0.12%) -0.0002 0.4661 -0.0087 0.0001 -0.0001 -0.2851 0.0071 -0.0004 0.0005 -0.1793 0.0180 -0.0023 -0.0001 0.8171 0.0068 0.0045 0.0014 0.0022 -0.0010 -0.0133 -0.0020 0.0008 -0.0049 0.0008 0.0014 0.0316 0.0004 ( 62.45%) -0.7902* H 19 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0001 0.0062 0.0042 -0.0138 315. (0.00668) BD*( 1) C 1 - H 20 ( 37.91%) 0.6157* C 1 s( 23.09%)p 3.33( 76.80%)d 0.00( 0.11%) -0.0001 0.4805 -0.0059 -0.0004 0.0000 -0.7120 -0.0023 -0.0030 0.0009 0.1183 0.0224 -0.0039 -0.0004 -0.4965 -0.0028 -0.0037 -0.0011 -0.0120 -0.0003 0.0238 0.0024 -0.0126 0.0024 0.0125 0.0038 -0.0032 0.0023 ( 62.09%) -0.7880* H 20 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0012 0.0002 0.0134 -0.0008 0.0078 316. (0.00652) BD*( 1) C 1 - H 21 ( 38.62%) 0.6214* C 1 s( 24.83%)p 3.02( 75.07%)d 0.00( 0.10%) -0.0001 0.4983 -0.0012 0.0013 -0.0001 0.4226 0.0213 -0.0046 0.0004 -0.6982 0.0049 -0.0041 0.0006 -0.2901 0.0000 -0.0029 -0.0010 -0.0237 -0.0021 -0.0109 -0.0007 0.0112 0.0031 -0.0025 -0.0036 -0.0106 -0.0004 ( 61.38%) -0.7835* H 21 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0008 0.0003 -0.0058 0.0139 0.0056 317. (0.01459) BD*( 1) C 2 - C 3 ( 49.07%) 0.7005* C 2 s( 31.65%)p 2.16( 68.30%)d 0.00( 0.05%) 0.0001 -0.5626 -0.0023 0.0003 0.0008 0.4259 -0.0060 -0.0040 -0.0019 -0.7079 -0.0043 0.0053 0.0017 -0.0187 0.0007 0.0000 -0.0000 0.0099 -0.0090 0.0016 0.0003 -0.0013 -0.0001 0.0081 -0.0037 0.0144 0.0047 ( 50.93%) -0.7136* C 3 s( 30.36%)p 2.29( 69.48%)d 0.01( 0.16%) -0.0003 -0.5507 -0.0176 0.0007 -0.0001 -0.4791 0.0072 0.0060 -0.0005 0.6817 -0.0113 -0.0126 -0.0011 0.0069 0.0035 -0.0022 -0.0009 0.0323 -0.0010 0.0017 -0.0005 -0.0006 -0.0004 0.0131 0.0001 0.0200 -0.0008 318. (0.03007) BD*( 1) C 2 - C 7 ( 51.65%) 0.7187* C 2 s( 36.68%)p 1.72( 63.26%)d 0.00( 0.06%) 0.0001 0.6056 -0.0056 0.0008 0.0017 0.7953 0.0084 -0.0084 0.0003 -0.0028 -0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0002 0.0001 0.0001 0.0000 -0.0010 -0.0009 0.0205 -0.0072 -0.0095 0.0022 ( 48.35%) -0.6953* C 7 s( 35.53%)p 1.81( 64.39%)d 0.00( 0.07%) 0.0001 0.5960 0.0088 0.0015 -0.0006 -0.8024 -0.0077 0.0046 0.0004 0.0034 0.0002 -0.0000 -0.0000 -0.0003 0.0001 0.0000 0.0000 -0.0003 -0.0001 -0.0000 0.0000 -0.0005 0.0003 0.0170 0.0124 -0.0175 -0.0012 319. (0.17662) BD*( 2) C 2 - C 7 ( 64.83%) 0.8052* C 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) -0.0000 -0.0004 0.0001 -0.0001 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0260 0.0005 -0.0010 -0.0003 0.9990 -0.0046 0.0198 0.0080 -0.0001 0.0004 0.0302 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 35.17%) -0.5930* C 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0003 0.0001 0.0000 -0.0000 -0.0037 0.0004 -0.0000 0.0003 0.9998 -0.0049 0.0128 0.0041 0.0009 -0.0002 -0.0154 0.0011 0.0005 0.0000 0.0000 -0.0000 -0.0000 -0.0000 320. (0.00662) BD*( 1) C 3 - H 4 ( 38.72%) 0.6222* C 3 s( 24.88%)p 3.02( 75.02%)d 0.00( 0.09%) 0.0001 -0.4988 0.0010 -0.0013 0.0001 -0.4326 -0.0212 0.0045 -0.0004 -0.7033 0.0050 -0.0043 0.0006 -0.2606 0.0003 -0.0027 -0.0010 -0.0241 -0.0022 -0.0098 -0.0008 -0.0102 -0.0028 0.0023 0.0037 0.0114 0.0006 ( 61.28%) -0.7828* H 4 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0008 -0.0003 0.0059 0.0140 0.0051 321. (0.00719) BD*( 1) C 3 - H 5 ( 37.57%) 0.6129* C 3 s( 21.77%)p 3.59( 78.11%)d 0.01( 0.12%) -0.0002 0.4665 -0.0086 0.0000 -0.0001 -0.3146 0.0063 -0.0004 0.0006 0.1626 -0.0183 0.0024 0.0001 -0.8095 -0.0067 -0.0045 -0.0014 -0.0019 0.0009 0.0154 0.0019 0.0021 -0.0049 0.0014 0.0016 0.0305 0.0005 ( 62.43%) -0.7901* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0001 0.0067 -0.0039 0.0137 322. (0.00685) BD*( 1) C 3 - H 6 ( 37.87%) 0.6154* C 3 s( 22.97%)p 3.35( 76.92%)d 0.00( 0.11%) -0.0001 0.4793 -0.0061 -0.0004 0.0000 -0.6943 -0.0021 -0.0028 0.0009 -0.1072 -0.0222 0.0038 0.0003 0.5245 0.0031 0.0038 0.0011 0.0112 0.0002 -0.0248 -0.0022 -0.0129 0.0026 0.0118 0.0037 -0.0013 0.0024 ( 62.13%) -0.7882* H 6 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0012 0.0002 0.0132 0.0007 -0.0083 323. (0.02638) BD*( 1) C 7 - C 8 ( 48.45%) 0.6961* C 7 s( 32.14%)p 2.11( 67.79%)d 0.00( 0.07%) 0.0001 -0.5669 0.0034 0.0010 -0.0001 -0.4241 -0.0098 0.0030 0.0005 -0.7056 0.0037 0.0050 0.0008 -0.0027 -0.0002 -0.0005 0.0001 -0.0096 -0.0119 0.0001 0.0000 0.0003 0.0000 0.0072 0.0064 0.0186 0.0003 ( 51.55%) -0.7180* C 8 s( 34.35%)p 1.91( 65.57%)d 0.00( 0.08%) -0.0001 -0.5861 -0.0023 0.0008 -0.0014 0.4411 -0.0163 -0.0065 -0.0022 0.6786 0.0080 -0.0120 0.0003 -0.0112 -0.0004 -0.0001 0.0000 -0.0106 -0.0099 0.0001 0.0001 0.0003 0.0001 0.0120 0.0040 0.0216 -0.0015 324. (0.02660) BD*( 1) C 7 - C 12 ( 48.28%) 0.6948* C 7 s( 32.23%)p 2.10( 67.70%)d 0.00( 0.07%) 0.0001 -0.5677 0.0040 0.0009 -0.0002 -0.4186 -0.0103 0.0030 0.0004 0.7082 -0.0034 -0.0051 -0.0008 0.0025 0.0002 0.0005 -0.0001 0.0094 0.0118 -0.0001 -0.0000 0.0004 0.0000 0.0071 0.0066 0.0186 0.0002 ( 51.72%) -0.7192* C 12 s( 34.18%)p 1.92( 65.73%)d 0.00( 0.08%) -0.0000 -0.5847 -0.0009 0.0000 -0.0013 0.4367 -0.0166 -0.0067 -0.0024 -0.6826 -0.0072 0.0122 0.0000 0.0116 0.0003 0.0001 -0.0000 0.0105 0.0100 -0.0001 -0.0001 0.0003 0.0001 0.0128 0.0038 0.0213 -0.0014 325. (0.01199) BD*( 1) C 8 - C 9 ( 50.32%) 0.7093* C 8 s( 36.55%)p 1.73( 63.35%)d 0.00( 0.10%) 0.0001 0.6042 -0.0215 -0.0015 -0.0002 0.7946 -0.0162 -0.0112 0.0026 0.0055 -0.0399 0.0027 -0.0020 -0.0052 0.0004 0.0001 -0.0000 -0.0068 0.0014 -0.0004 -0.0000 -0.0001 0.0001 0.0162 0.0118 -0.0242 0.0029 ( 49.68%) -0.7049* C 9 s( 37.23%)p 1.68( 62.65%)d 0.00( 0.12%) -0.0001 0.6098 -0.0219 0.0007 0.0002 -0.7903 0.0148 0.0103 -0.0025 0.0159 -0.0363 0.0041 -0.0015 0.0026 0.0004 -0.0001 0.0000 0.0092 -0.0014 -0.0004 -0.0000 -0.0004 0.0002 0.0185 0.0111 -0.0251 0.0010 326. (0.18576) BD*( 2) C 8 - C 9 ( 55.48%) 0.7449* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0023 0.0002 -0.0001 -0.0000 0.0047 -0.0003 0.0006 -0.0002 0.0154 0.0002 0.0002 0.0002 0.9993 0.0079 0.0198 0.0027 -0.0003 0.0004 0.0201 0.0071 -0.0116 0.0026 0.0002 0.0001 -0.0005 0.0002 ( 44.52%) -0.6672* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0001 0.0000 -0.0003 -0.0001 0.0036 -0.0000 0.0001 0.0000 0.0159 0.0003 0.0002 -0.0001 0.9994 0.0131 0.0151 0.0034 -0.0005 -0.0000 -0.0131 -0.0064 -0.0180 0.0016 0.0003 -0.0001 0.0008 -0.0001 327. (0.01286) BD*( 1) C 8 - H 18 ( 38.66%) 0.6217* C 8 s( 28.99%)p 2.45( 70.97%)d 0.00( 0.05%) 0.0004 -0.5382 -0.0151 -0.0020 0.0010 0.4139 0.0118 -0.0016 -0.0005 -0.7335 -0.0078 -0.0034 0.0018 0.0105 -0.0000 0.0011 -0.0000 0.0145 0.0077 -0.0003 -0.0001 0.0007 0.0001 0.0047 0.0079 0.0096 0.0031 ( 61.34%) -0.7832* H 18 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0016 -0.0004 -0.0085 0.0195 -0.0006 328. (0.02950) BD*( 1) C 9 - C 10 ( 50.58%) 0.7112* C 9 s( 33.10%)p 2.02( 66.76%)d 0.00( 0.15%) 0.0000 0.5753 -0.0047 -0.0027 0.0006 0.4300 -0.0378 -0.0027 -0.0023 -0.6935 -0.0069 0.0120 -0.0008 0.0095 0.0002 -0.0003 0.0001 -0.0166 -0.0094 0.0001 0.0002 -0.0011 0.0001 -0.0163 -0.0038 -0.0282 0.0029 ( 49.42%) -0.7030* C 10 s( 37.51%)p 1.66( 62.44%)d 0.00( 0.05%) 0.0001 0.6124 0.0096 -0.0009 0.0001 -0.3447 -0.0187 0.0063 0.0001 0.7106 -0.0035 -0.0065 -0.0024 -0.0126 0.0001 0.0001 0.0001 -0.0109 0.0087 0.0002 -0.0001 -0.0006 -0.0000 -0.0117 0.0043 -0.0125 -0.0030 329. (0.01360) BD*( 1) C 9 - H 17 ( 38.25%) 0.6184* C 9 s( 29.53%)p 2.38( 70.42%)d 0.00( 0.05%) 0.0003 -0.5430 -0.0210 -0.0015 0.0009 -0.4334 -0.0189 -0.0004 0.0006 -0.7182 -0.0017 -0.0026 0.0043 0.0130 0.0000 0.0000 -0.0000 -0.0088 -0.0113 0.0001 0.0002 0.0005 0.0002 0.0074 0.0047 0.0138 0.0008 ( 61.75%) -0.7858* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0014 -0.0010 0.0099 0.0191 -0.0003 330. (0.02662) BD*( 1) C 10 - C 11 ( 49.10%) 0.7007* C 10 s( 36.65%)p 1.73( 63.31%)d 0.00( 0.04%) 0.0000 -0.6054 -0.0053 0.0005 0.0004 0.3717 0.0291 -0.0092 0.0015 0.7027 -0.0041 -0.0058 -0.0012 -0.0124 0.0001 0.0001 0.0000 -0.0116 0.0093 0.0002 -0.0001 0.0004 -0.0001 0.0105 -0.0041 0.0096 -0.0005 ( 50.90%) -0.7134* C 11 s( 32.73%)p 2.05( 67.12%)d 0.00( 0.15%) -0.0001 -0.5720 0.0061 0.0025 -0.0008 -0.4299 0.0373 0.0017 0.0026 -0.6962 -0.0074 0.0119 -0.0011 0.0094 0.0003 -0.0003 0.0001 -0.0174 -0.0093 0.0001 0.0002 0.0012 -0.0001 0.0172 0.0042 0.0285 -0.0026 331. (0.02067) BD*( 1) C 10 - O 15 ( 67.01%) 0.8186* C 10 s( 25.59%)p 2.90( 74.29%)d 0.00( 0.13%) 0.0001 -0.5051 0.0276 -0.0024 -0.0002 -0.8604 0.0450 0.0106 0.0048 0.0186 -0.0104 0.0010 -0.0036 -0.0004 0.0002 -0.0000 0.0001 -0.0018 -0.0066 0.0000 0.0001 0.0003 0.0003 -0.0221 0.0165 0.0211 -0.0008 ( 32.99%) -0.5744* O 15 s( 37.07%)p 1.69( 62.63%)d 0.01( 0.30%) -0.0000 -0.6088 0.0087 0.0009 0.0000 0.7886 -0.0099 -0.0047 0.0006 -0.0653 0.0014 0.0034 0.0012 0.0014 -0.0000 -0.0001 -0.0000 0.0201 0.0011 -0.0004 -0.0000 0.0002 -0.0000 -0.0408 -0.0028 0.0299 0.0013 332. (0.01084) BD*( 1) C 11 - C 12 ( 49.88%) 0.7063* C 11 s( 37.03%)p 1.70( 62.86%)d 0.00( 0.12%) 0.0001 -0.6081 0.0230 -0.0010 0.0004 0.7915 -0.0157 -0.0112 0.0017 0.0110 -0.0388 0.0033 -0.0017 0.0030 0.0005 -0.0001 0.0000 0.0097 -0.0008 -0.0005 -0.0001 0.0004 -0.0002 -0.0180 -0.0115 0.0247 -0.0007 ( 50.12%) -0.7079* C 12 s( 36.67%)p 1.72( 63.22%)d 0.00( 0.10%) -0.0001 -0.6053 0.0190 0.0013 0.0003 -0.7938 0.0147 0.0113 -0.0025 0.0108 -0.0396 0.0027 -0.0021 -0.0059 0.0004 0.0001 -0.0000 -0.0066 0.0016 -0.0004 -0.0001 0.0001 -0.0001 -0.0169 -0.0114 0.0241 -0.0028 333. (0.16977) BD*( 2) C 11 - C 12 ( 45.76%) 0.6765* C 11 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 0.0001 0.0000 -0.0003 -0.0000 0.0041 -0.0000 0.0000 0.0000 -0.0161 -0.0003 -0.0002 0.0000 -0.9993 -0.0134 -0.0156 -0.0044 0.0006 0.0000 0.0155 0.0058 -0.0212 0.0024 0.0004 -0.0001 0.0009 -0.0001 ( 54.24%) -0.7365* C 12 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0024 0.0002 -0.0000 0.0000 0.0054 -0.0003 0.0006 -0.0002 -0.0156 -0.0002 -0.0002 -0.0002 -0.9993 -0.0097 -0.0197 -0.0034 0.0003 -0.0004 -0.0203 -0.0063 -0.0125 0.0032 0.0003 0.0000 -0.0005 0.0002 334. (0.01243) BD*( 1) C 11 - H 14 ( 37.45%) 0.6120* C 11 s( 30.12%)p 2.32( 69.83%)d 0.00( 0.04%) -0.0003 0.5484 0.0226 0.0014 -0.0003 0.4307 0.0117 0.0002 -0.0023 -0.7158 -0.0064 -0.0032 0.0034 0.0133 0.0001 0.0001 -0.0000 -0.0078 -0.0114 0.0001 0.0002 -0.0004 -0.0002 -0.0064 -0.0043 -0.0124 -0.0019 ( 62.55%) -0.7909* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 0.0009 -0.0114 0.0179 -0.0003 335. (0.01284) BD*( 1) C 12 - H 13 ( 38.64%) 0.6216* C 12 s( 29.01%)p 2.45( 70.94%)d 0.00( 0.05%) -0.0003 0.5384 0.0146 0.0010 -0.0008 -0.4203 -0.0124 0.0015 0.0006 -0.7297 -0.0062 -0.0033 0.0019 0.0104 -0.0001 0.0011 -0.0000 0.0146 0.0078 -0.0003 -0.0001 -0.0007 -0.0001 -0.0039 -0.0080 -0.0098 -0.0030 ( 61.36%) -0.7833* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 0.0004 0.0085 0.0195 -0.0006 336. (0.00864) BD*( 1) O 15 - H 16 ( 24.63%) 0.4963* O 15 s( 21.31%)p 3.67( 78.31%)d 0.02( 0.38%) 0.0002 -0.4617 -0.0020 0.0009 0.0004 -0.4188 0.0241 -0.0025 0.0008 -0.7791 0.0012 0.0025 0.0020 0.0144 -0.0001 -0.0000 -0.0000 -0.0090 -0.0046 0.0002 0.0001 0.0020 -0.0000 0.0524 0.0006 0.0303 -0.0007 ( 75.37%) -0.8682* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0034 0.0010 0.0067 0.0203 -0.0004 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 88.7 56.7 89.6 54.5 2.4 91.2 239.2 2.5 3. BD ( 1) C 1 - H 20 123.4 170.0 124.7 169.2 1.4 -- -- -- 4. BD ( 1) C 1 - H 21 109.4 300.3 109.6 302.3 1.8 -- -- -- 5. BD ( 1) C 2 - C 3 88.6 123.0 88.7 120.4 2.6 90.5 305.4 2.5 7. BD ( 2) C 2 - C 7 90.0 359.8 178.5 89.8 90.0 0.2 265.2 90.0 8. BD ( 1) C 3 - H 4 72.6 59.3 72.4 57.4 1.9 -- -- -- 10. BD ( 1) C 3 - H 6 54.4 189.5 53.1 190.2 1.4 -- -- -- 13. BD ( 1) C 8 - C 9 90.3 359.9 90.4 357.5 2.5 89.8 181.3 1.4 14. BD ( 2) C 8 - C 9 90.3 359.9 0.9 73.0 90.0 179.1 257.1 90.1 15. BD ( 1) C 8 - H 18 90.9 118.2 90.8 119.7 1.5 -- -- -- 16. BD ( 1) C 9 - C 10 89.2 299.5 -- -- -- 90.9 117.1 2.4 17. BD ( 1) C 9 - H 17 90.9 59.4 90.9 57.8 1.6 -- -- -- 19. BD ( 1) C 10 - O 15 89.9 356.7 90.0 359.6 2.9 90.1 175.6 1.0 20. BD ( 1) C 11 - C 12 90.3 179.6 90.3 178.0 1.6 89.6 2.1 2.5 21. BD ( 2) C 11 - C 12 90.3 179.6 0.9 104.0 90.1 179.1 288.6 90.0 23. BD ( 1) C 12 - H 13 89.1 241.3 89.2 239.7 1.6 -- -- -- 24. BD ( 1) O 15 - H 16 91.0 64.0 90.9 62.9 1.1 -- -- -- 35. LP*( 1) C 10 -- -- 1.0 90.4 -- -- -- -- 36. LP ( 1) O 15 -- -- 89.1 305.1 -- -- -- -- 37. LP ( 2) O 15 -- -- 1.1 90.6 -- -- -- -- 319. BD*( 2) C 2 - C 7 90.0 359.8 178.5 89.8 90.0 0.2 265.2 90.0 326. BD*( 2) C 8 - C 9 90.3 359.9 0.9 73.0 90.0 179.1 257.1 90.1 333. BD*( 2) C 11 - C 12 90.3 179.6 0.9 104.0 90.1 179.1 288.6 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 82. RY*( 1) C 3 1.25 1.44 0.038 1. BD ( 1) C 1 - C 2 /120. RY*( 2) C 7 2.34 2.07 0.062 1. BD ( 1) C 1 - C 2 /316. BD*( 1) C 1 - H 21 0.56 1.08 0.022 1. BD ( 1) C 1 - C 2 /318. BD*( 1) C 2 - C 7 1.46 1.21 0.038 1. BD ( 1) C 1 - C 2 /320. BD*( 1) C 3 - H 4 1.59 1.08 0.037 1. BD ( 1) C 1 - C 2 /323. BD*( 1) C 7 - C 8 4.15 1.16 0.062 2. BD ( 1) C 1 - H 19 /318. BD*( 1) C 2 - C 7 1.16 1.04 0.031 2. BD ( 1) C 1 - H 19 /319. BD*( 2) C 2 - C 7 8.17 0.51 0.059 3. BD ( 1) C 1 - H 20 / 60. RY*( 1) C 2 0.61 1.65 0.028 3. BD ( 1) C 1 - H 20 /318. BD*( 1) C 2 - C 7 3.89 1.04 0.057 3. BD ( 1) C 1 - H 20 /319. BD*( 2) C 2 - C 7 3.11 0.51 0.037 4. BD ( 1) C 1 - H 21 / 61. RY*( 2) C 2 0.95 1.48 0.034 4. BD ( 1) C 1 - H 21 /317. BD*( 1) C 2 - C 3 3.70 0.92 0.052 4. BD ( 1) C 1 - H 21 /319. BD*( 2) C 2 - C 7 0.73 0.52 0.018 5. BD ( 1) C 2 - C 3 / 38. RY*( 1) C 1 1.24 1.44 0.038 5. BD ( 1) C 2 - C 3 /120. RY*( 2) C 7 2.35 2.07 0.063 5. BD ( 1) C 2 - C 3 /316. BD*( 1) C 1 - H 21 1.54 1.08 0.037 5. BD ( 1) C 2 - C 3 /318. BD*( 1) C 2 - C 7 1.46 1.21 0.038 5. BD ( 1) C 2 - C 3 /320. BD*( 1) C 3 - H 4 0.57 1.08 0.022 5. BD ( 1) C 2 - C 3 /324. BD*( 1) C 7 - C 12 4.12 1.16 0.062 6. BD ( 1) C 2 - C 7 / 38. RY*( 1) C 1 1.11 1.51 0.037 6. BD ( 1) C 2 - C 7 / 82. RY*( 1) C 3 1.10 1.51 0.037 6. BD ( 1) C 2 - C 7 /141. RY*( 1) C 8 1.14 2.03 0.043 6. BD ( 1) C 2 - C 7 /229. RY*( 1) C 12 1.15 2.02 0.043 6. BD ( 1) C 2 - C 7 /313. BD*( 1) C 1 - C 2 1.13 1.15 0.032 6. BD ( 1) C 2 - C 7 /315. BD*( 1) C 1 - H 20 0.59 1.14 0.023 6. BD ( 1) C 2 - C 7 /317. BD*( 1) C 2 - C 3 1.13 1.15 0.032 6. BD ( 1) C 2 - C 7 /322. BD*( 1) C 3 - H 6 0.56 1.14 0.023 6. BD ( 1) C 2 - C 7 /323. BD*( 1) C 7 - C 8 3.85 1.24 0.062 6. BD ( 1) C 2 - C 7 /324. BD*( 1) C 7 - C 12 3.83 1.24 0.061 6. BD ( 1) C 2 - C 7 /325. BD*( 1) C 8 - C 9 1.33 1.33 0.038 6. BD ( 1) C 2 - C 7 /332. BD*( 1) C 11 - C 12 1.27 1.34 0.037 7. BD ( 2) C 2 - C 7 / 39. RY*( 2) C 1 0.54 1.17 0.025 7. BD ( 2) C 2 - C 7 / 83. RY*( 2) C 3 0.52 1.22 0.025 7. BD ( 2) C 2 - C 7 /143. RY*( 3) C 8 1.03 1.80 0.044 7. BD ( 2) C 2 - C 7 /231. RY*( 3) C 12 1.12 1.76 0.045 7. BD ( 2) C 2 - C 7 /314. BD*( 1) C 1 - H 19 2.03 0.65 0.037 7. BD ( 2) C 2 - C 7 /315. BD*( 1) C 1 - H 20 0.86 0.67 0.024 7. BD ( 2) C 2 - C 7 /319. BD*( 2) C 2 - C 7 6.64 0.28 0.041 7. BD ( 2) C 2 - C 7 /321. BD*( 1) C 3 - H 5 2.02 0.65 0.037 7. BD ( 2) C 2 - C 7 /322. BD*( 1) C 3 - H 6 0.95 0.67 0.025 7. BD ( 2) C 2 - C 7 /326. BD*( 2) C 8 - C 9 23.77 0.29 0.079 7. BD ( 2) C 2 - C 7 /333. BD*( 2) C 11 - C 12 22.19 0.30 0.078 8. BD ( 1) C 3 - H 4 / 61. RY*( 2) C 2 1.00 1.48 0.034 8. BD ( 1) C 3 - H 4 /313. BD*( 1) C 1 - C 2 3.76 0.92 0.053 8. BD ( 1) C 3 - H 4 /319. BD*( 2) C 2 - C 7 0.58 0.53 0.016 9. BD ( 1) C 3 - H 5 /318. BD*( 1) C 2 - C 7 1.32 1.04 0.033 9. BD ( 1) C 3 - H 5 /319. BD*( 2) C 2 - C 7 8.02 0.51 0.059 10. BD ( 1) C 3 - H 6 / 60. RY*( 1) C 2 0.61 1.65 0.029 10. BD ( 1) C 3 - H 6 /318. BD*( 1) C 2 - C 7 3.78 1.04 0.056 10. BD ( 1) C 3 - H 6 /319. BD*( 2) C 2 - C 7 3.48 0.51 0.039 11. BD ( 1) C 7 - C 8 / 60. RY*( 1) C 2 1.94 1.84 0.054 11. BD ( 1) C 7 - C 8 /163. RY*( 1) C 9 0.63 1.98 0.032 11. BD ( 1) C 7 - C 8 /164. RY*( 2) C 9 2.52 1.78 0.060 11. BD ( 1) C 7 - C 8 /229. RY*( 1) C 12 0.77 1.97 0.035 11. BD ( 1) C 7 - C 8 /313. BD*( 1) C 1 - C 2 3.35 1.10 0.054 11. BD ( 1) C 7 - C 8 /318. BD*( 1) C 2 - C 7 4.20 1.23 0.064 11. BD ( 1) C 7 - C 8 /324. BD*( 1) C 7 - C 12 2.57 1.19 0.049 11. BD ( 1) C 7 - C 8 /325. BD*( 1) C 8 - C 9 2.52 1.28 0.051 11. BD ( 1) C 7 - C 8 /327. BD*( 1) C 8 - H 18 0.61 1.12 0.023 11. BD ( 1) C 7 - C 8 /329. BD*( 1) C 9 - H 17 2.52 1.10 0.047 11. BD ( 1) C 7 - C 8 /335. BD*( 1) C 12 - H 13 2.09 1.13 0.043 12. BD ( 1) C 7 - C 12 / 60. RY*( 1) C 2 1.91 1.84 0.053 12. BD ( 1) C 7 - C 12 /141. RY*( 1) C 8 0.75 1.97 0.034 12. BD ( 1) C 7 - C 12 /207. RY*( 1) C 11 0.62 1.97 0.031 12. BD ( 1) C 7 - C 12 /208. RY*( 2) C 11 2.75 1.83 0.064 12. BD ( 1) C 7 - C 12 /317. BD*( 1) C 2 - C 3 3.40 1.10 0.055 12. BD ( 1) C 7 - C 12 /318. BD*( 1) C 2 - C 7 4.24 1.23 0.065 12. BD ( 1) C 7 - C 12 /323. BD*( 1) C 7 - C 8 2.58 1.18 0.049 12. BD ( 1) C 7 - C 12 /327. BD*( 1) C 8 - H 18 2.15 1.12 0.044 12. BD ( 1) C 7 - C 12 /332. BD*( 1) C 11 - C 12 2.46 1.28 0.050 12. BD ( 1) C 7 - C 12 /334. BD*( 1) C 11 - H 14 2.43 1.12 0.047 12. BD ( 1) C 7 - C 12 /335. BD*( 1) C 12 - H 13 0.59 1.12 0.023 13. BD ( 1) C 8 - C 9 /119. RY*( 1) C 7 1.62 2.01 0.051 13. BD ( 1) C 8 - C 9 /120. RY*( 2) C 7 0.79 2.15 0.037 13. BD ( 1) C 8 - C 9 /186. RY*( 2) C 10 2.17 2.31 0.064 13. BD ( 1) C 8 - C 9 /318. BD*( 1) C 2 - C 7 3.01 1.28 0.056 13. BD ( 1) C 8 - C 9 /323. BD*( 1) C 7 - C 8 2.59 1.23 0.051 13. BD ( 1) C 8 - C 9 /327. BD*( 1) C 8 - H 18 1.06 1.17 0.032 13. BD ( 1) C 8 - C 9 /328. BD*( 1) C 9 - C 10 2.60 1.25 0.051 13. BD ( 1) C 8 - C 9 /329. BD*( 1) C 9 - H 17 1.54 1.15 0.038 13. BD ( 1) C 8 - C 9 /331. BD*( 1) C 10 - O 15 3.78 1.12 0.058 14. BD ( 2) C 8 - C 9 / 35. LP*( 1) C 10 60.75 0.14 0.096 14. BD ( 2) C 8 - C 9 /319. BD*( 2) C 2 - C 7 10.90 0.29 0.052 14. BD ( 2) C 8 - C 9 /326. BD*( 2) C 8 - C 9 0.75 0.30 0.014 15. BD ( 1) C 8 - H 18 /119. RY*( 1) C 7 1.64 1.81 0.049 15. BD ( 1) C 8 - H 18 /121. RY*( 3) C 7 0.83 2.96 0.044 15. BD ( 1) C 8 - H 18 /163. RY*( 1) C 9 1.45 1.82 0.046 15. BD ( 1) C 8 - H 18 /324. BD*( 1) C 7 - C 12 3.94 1.03 0.057 15. BD ( 1) C 8 - H 18 /325. BD*( 1) C 8 - C 9 0.90 1.12 0.028 15. BD ( 1) C 8 - H 18 /328. BD*( 1) C 9 - C 10 4.24 1.04 0.059 15. BD ( 1) C 8 - H 18 /329. BD*( 1) C 9 - H 17 0.64 0.95 0.022 16. BD ( 1) C 9 - C 10 /141. RY*( 1) C 8 0.90 2.01 0.038 16. BD ( 1) C 9 - C 10 /142. RY*( 2) C 8 2.11 1.96 0.058 16. BD ( 1) C 9 - C 10 /207. RY*( 1) C 11 1.83 2.01 0.054 16. BD ( 1) C 9 - C 10 /208. RY*( 2) C 11 0.52 1.87 0.028 16. BD ( 1) C 9 - C 10 /261. RY*( 1) O 15 0.80 1.64 0.032 16. BD ( 1) C 9 - C 10 /325. BD*( 1) C 8 - C 9 2.89 1.31 0.055 16. BD ( 1) C 9 - C 10 /327. BD*( 1) C 8 - H 18 2.33 1.16 0.046 16. BD ( 1) C 9 - C 10 /329. BD*( 1) C 9 - H 17 0.73 1.14 0.026 16. BD ( 1) C 9 - C 10 /330. BD*( 1) C 10 - C 11 2.88 1.24 0.053 16. BD ( 1) C 9 - C 10 /334. BD*( 1) C 11 - H 14 1.70 1.16 0.040 17. BD ( 1) C 9 - H 17 /141. RY*( 1) C 8 1.45 1.82 0.046 17. BD ( 1) C 9 - H 17 /144. RY*( 4) C 8 0.58 2.48 0.034 17. BD ( 1) C 9 - H 17 /185. RY*( 1) C 10 0.96 1.72 0.036 17. BD ( 1) C 9 - H 17 /189. RY*( 5) C 10 0.76 3.21 0.044 17. BD ( 1) C 9 - H 17 /323. BD*( 1) C 7 - C 8 4.25 1.03 0.059 17. BD ( 1) C 9 - H 17 /325. BD*( 1) C 8 - C 9 1.40 1.12 0.035 17. BD ( 1) C 9 - H 17 /327. BD*( 1) C 8 - H 18 0.56 0.97 0.021 17. BD ( 1) C 9 - H 17 /330. BD*( 1) C 10 - C 11 3.64 1.05 0.055 17. BD ( 1) C 9 - H 17 /331. BD*( 1) C 10 - O 15 0.81 0.91 0.024 18. BD ( 1) C 10 - C 11 /163. RY*( 1) C 9 1.70 2.00 0.052 18. BD ( 1) C 10 - C 11 /229. RY*( 1) C 12 0.95 1.99 0.039 18. BD ( 1) C 10 - C 11 /230. RY*( 2) C 12 2.04 1.98 0.057 18. BD ( 1) C 10 - C 11 /261. RY*( 1) O 15 1.04 1.63 0.037 18. BD ( 1) C 10 - C 11 /328. BD*( 1) C 9 - C 10 2.64 1.22 0.051 18. BD ( 1) C 10 - C 11 /329. BD*( 1) C 9 - H 17 1.98 1.13 0.042 18. BD ( 1) C 10 - C 11 /331. BD*( 1) C 10 - O 15 0.52 1.09 0.021 18. BD ( 1) C 10 - C 11 /332. BD*( 1) C 11 - C 12 2.55 1.31 0.052 18. BD ( 1) C 10 - C 11 /334. BD*( 1) C 11 - H 14 0.73 1.15 0.026 18. BD ( 1) C 10 - C 11 /335. BD*( 1) C 12 - H 13 2.41 1.15 0.047 18. BD ( 1) C 10 - C 11 /336. BD*( 1) O 15 - H 16 2.30 1.09 0.045 19. BD ( 1) C 10 - O 15 /185. RY*( 1) C 10 0.66 2.17 0.034 19. BD ( 1) C 10 - O 15 /207. RY*( 1) C 11 0.71 2.28 0.036 19. BD ( 1) C 10 - O 15 /325. BD*( 1) C 8 - C 9 0.90 1.58 0.034 19. BD ( 1) C 10 - O 15 /328. BD*( 1) C 9 - C 10 0.76 1.50 0.030 19. BD ( 1) C 10 - O 15 /330. BD*( 1) C 10 - C 11 0.59 1.50 0.027 19. BD ( 1) C 10 - O 15 /332. BD*( 1) C 11 - C 12 1.12 1.59 0.038 20. BD ( 1) C 11 - C 12 /119. RY*( 1) C 7 1.41 2.01 0.048 20. BD ( 1) C 11 - C 12 /120. RY*( 2) C 7 0.91 2.14 0.040 20. BD ( 1) C 11 - C 12 /185. RY*( 1) C 10 1.57 1.92 0.049 20. BD ( 1) C 11 - C 12 /187. RY*( 3) C 10 0.53 2.52 0.033 20. BD ( 1) C 11 - C 12 /189. RY*( 5) C 10 0.51 3.41 0.038 20. BD ( 1) C 11 - C 12 /318. BD*( 1) C 2 - C 7 3.02 1.28 0.056 20. BD ( 1) C 11 - C 12 /324. BD*( 1) C 7 - C 12 2.58 1.23 0.050 20. BD ( 1) C 11 - C 12 /330. BD*( 1) C 10 - C 11 2.32 1.25 0.048 20. BD ( 1) C 11 - C 12 /331. BD*( 1) C 10 - O 15 3.06 1.11 0.052 20. BD ( 1) C 11 - C 12 /334. BD*( 1) C 11 - H 14 1.52 1.17 0.038 20. BD ( 1) C 11 - C 12 /335. BD*( 1) C 12 - H 13 1.08 1.17 0.032 21. BD ( 2) C 11 - C 12 / 35. LP*( 1) C 10 61.46 0.13 0.094 21. BD ( 2) C 11 - C 12 /319. BD*( 2) C 2 - C 7 11.37 0.29 0.052 21. BD ( 2) C 11 - C 12 /333. BD*( 2) C 11 - C 12 0.72 0.30 0.014 22. BD ( 1) C 11 - H 14 /186. RY*( 2) C 10 1.21 2.09 0.045 22. BD ( 1) C 11 - H 14 /229. RY*( 1) C 12 1.32 1.80 0.044 22. BD ( 1) C 11 - H 14 /232. RY*( 4) C 12 0.56 2.62 0.034 22. BD ( 1) C 11 - H 14 /324. BD*( 1) C 7 - C 12 4.35 1.02 0.059 22. BD ( 1) C 11 - H 14 /328. BD*( 1) C 9 - C 10 3.84 1.03 0.056 22. BD ( 1) C 11 - H 14 /331. BD*( 1) C 10 - O 15 1.08 0.90 0.028 22. BD ( 1) C 11 - H 14 /332. BD*( 1) C 11 - C 12 1.39 1.12 0.035 22. BD ( 1) C 11 - H 14 /335. BD*( 1) C 12 - H 13 0.62 0.96 0.022 23. BD ( 1) C 12 - H 13 /119. RY*( 1) C 7 1.60 1.80 0.048 23. BD ( 1) C 12 - H 13 /121. RY*( 3) C 7 0.82 2.95 0.044 23. BD ( 1) C 12 - H 13 /207. RY*( 1) C 11 1.49 1.82 0.047 23. BD ( 1) C 12 - H 13 /323. BD*( 1) C 7 - C 8 3.97 1.03 0.057 23. BD ( 1) C 12 - H 13 /330. BD*( 1) C 10 - C 11 4.17 1.04 0.059 23. BD ( 1) C 12 - H 13 /332. BD*( 1) C 11 - C 12 0.94 1.13 0.029 23. BD ( 1) C 12 - H 13 /334. BD*( 1) C 11 - H 14 0.61 0.96 0.022 24. BD ( 1) O 15 - H 16 /185. RY*( 1) C 10 3.61 1.94 0.075 24. BD ( 1) O 15 - H 16 /330. BD*( 1) C 10 - C 11 4.67 1.27 0.069 25. CR ( 1) C 1 / 60. RY*( 1) C 2 1.38 11.18 0.111 25. CR ( 1) C 1 / 61. RY*( 2) C 2 0.56 11.00 0.070 25. CR ( 1) C 1 /298. RY*( 1) H 19 0.52 11.00 0.067 25. CR ( 1) C 1 /303. RY*( 1) H 20 0.51 10.99 0.067 25. CR ( 1) C 1 /318. BD*( 1) C 2 - C 7 0.74 10.57 0.080 26. CR ( 1) C 2 / 40. RY*( 3) C 1 0.88 11.32 0.089 26. CR ( 1) C 2 / 84. RY*( 3) C 3 0.89 11.33 0.090 26. CR ( 1) C 2 /119. RY*( 1) C 7 1.45 11.38 0.115 26. CR ( 1) C 2 /323. BD*( 1) C 7 - C 8 0.90 10.61 0.088 26. CR ( 1) C 2 /324. BD*( 1) C 7 - C 12 0.90 10.61 0.088 27. CR ( 1) C 3 / 60. RY*( 1) C 2 1.37 11.18 0.111 27. CR ( 1) C 3 / 61. RY*( 2) C 2 0.57 11.00 0.070 27. CR ( 1) C 3 /109. RY*( 1) H 5 0.52 11.00 0.067 27. CR ( 1) C 3 /114. RY*( 1) H 6 0.51 10.99 0.067 27. CR ( 1) C 3 /318. BD*( 1) C 2 - C 7 0.75 10.57 0.080 28. CR ( 1) C 7 / 61. RY*( 2) C 2 2.40 11.02 0.145 28. CR ( 1) C 7 /142. RY*( 2) C 8 1.12 11.29 0.100 28. CR ( 1) C 7 /230. RY*( 2) C 12 1.14 11.32 0.102 28. CR ( 1) C 7 /313. BD*( 1) C 1 - C 2 0.79 10.46 0.081 28. CR ( 1) C 7 /317. BD*( 1) C 2 - C 3 0.80 10.46 0.082 28. CR ( 1) C 7 /318. BD*( 1) C 2 - C 7 0.54 10.60 0.068 28. CR ( 1) C 7 /325. BD*( 1) C 8 - C 9 0.54 10.64 0.068 28. CR ( 1) C 7 /332. BD*( 1) C 11 - C 12 0.53 10.65 0.067 29. CR ( 1) C 8 /120. RY*( 2) C 7 1.34 11.47 0.111 29. CR ( 1) C 8 /163. RY*( 1) C 9 0.56 11.35 0.071 29. CR ( 1) C 8 /164. RY*( 2) C 9 1.07 11.15 0.098 29. CR ( 1) C 8 /165. RY*( 3) C 9 0.59 11.86 0.075 29. CR ( 1) C 8 /318. BD*( 1) C 2 - C 7 0.85 10.60 0.085 29. CR ( 1) C 8 /324. BD*( 1) C 7 - C 12 0.64 10.56 0.074 29. CR ( 1) C 8 /328. BD*( 1) C 9 - C 10 0.71 10.57 0.078 30. CR ( 1) C 9 /142. RY*( 2) C 8 1.46 11.28 0.115 30. CR ( 1) C 9 /185. RY*( 1) C 10 1.57 11.23 0.119 30. CR ( 1) C 9 /323. BD*( 1) C 7 - C 8 0.84 10.54 0.085 30. CR ( 1) C 9 /325. BD*( 1) C 8 - C 9 0.51 10.64 0.066 30. CR ( 1) C 9 /330. BD*( 1) C 10 - C 11 0.72 10.56 0.078 30. CR ( 1) C 9 /331. BD*( 1) C 10 - O 15 0.61 10.42 0.071 31. CR ( 1) C 10 /164. RY*( 2) C 9 1.41 11.24 0.112 31. CR ( 1) C 10 /208. RY*( 2) C 11 1.37 11.30 0.111 31. CR ( 1) C 10 /325. BD*( 1) C 8 - C 9 0.54 10.74 0.068 31. CR ( 1) C 10 /328. BD*( 1) C 9 - C 10 0.54 10.66 0.068 31. CR ( 1) C 10 /330. BD*( 1) C 10 - C 11 0.65 10.66 0.075 31. CR ( 1) C 10 /331. BD*( 1) C 10 - O 15 0.79 10.53 0.082 31. CR ( 1) C 10 /332. BD*( 1) C 11 - C 12 0.54 10.75 0.068 32. CR ( 1) C 11 /186. RY*( 2) C 10 2.02 11.61 0.137 32. CR ( 1) C 11 /230. RY*( 2) C 12 1.37 11.30 0.111 32. CR ( 1) C 11 /324. BD*( 1) C 7 - C 12 0.86 10.54 0.086 32. CR ( 1) C 11 /328. BD*( 1) C 9 - C 10 0.80 10.55 0.083 32. CR ( 1) C 11 /332. BD*( 1) C 11 - C 12 0.51 10.64 0.066 33. CR ( 1) C 12 /119. RY*( 1) C 7 0.57 11.33 0.072 33. CR ( 1) C 12 /120. RY*( 2) C 7 1.26 11.46 0.108 33. CR ( 1) C 12 /207. RY*( 1) C 11 0.58 11.34 0.073 33. CR ( 1) C 12 /208. RY*( 2) C 11 1.27 11.20 0.107 33. CR ( 1) C 12 /318. BD*( 1) C 2 - C 7 0.86 10.60 0.086 33. CR ( 1) C 12 /323. BD*( 1) C 7 - C 8 0.64 10.55 0.074 33. CR ( 1) C 12 /330. BD*( 1) C 10 - C 11 0.67 10.57 0.076 34. CR ( 1) O 15 /185. RY*( 1) C 10 2.86 20.15 0.215 34. CR ( 1) O 15 /283. RY*( 1) H 16 0.64 21.02 0.104 34. CR ( 1) O 15 /328. BD*( 1) C 9 - C 10 0.51 19.47 0.089 35. LP*( 1) C 10 /166. RY*( 4) C 9 1.15 0.70 0.039 35. LP*( 1) C 10 /170. RY*( 8) C 9 0.54 2.39 0.050 35. LP*( 1) C 10 /195. RY*( 11) C 10 0.85 1.17 0.044 35. LP*( 1) C 10 /210. RY*( 4) C 11 1.68 0.69 0.047 35. LP*( 1) C 10 /262. RY*( 2) O 15 2.26 0.78 0.058 35. LP*( 1) C 10 /326. BD*( 2) C 8 - C 9 35.91 0.16 0.095 35. LP*( 1) C 10 /333. BD*( 2) C 11 - C 12 33.49 0.17 0.095 36. LP ( 1) O 15 /185. RY*( 1) C 10 3.65 1.79 0.072 36. LP ( 1) O 15 /187. RY*( 3) C 10 1.03 2.40 0.045 36. LP ( 1) O 15 /328. BD*( 1) C 9 - C 10 7.17 1.12 0.080 36. LP ( 1) O 15 /330. BD*( 1) C 10 - C 11 0.85 1.12 0.028 37. LP ( 2) O 15 / 35. LP*( 1) C 10 78.36 0.20 0.134 37. LP ( 2) O 15 /188. RY*( 4) C 10 1.49 2.14 0.054 37. LP ( 2) O 15 /195. RY*( 11) C 10 0.76 1.38 0.031 37. LP ( 2) O 15 /284. RY*( 2) H 16 0.98 2.25 0.045 319. BD*( 2) C 2 - C 7 / 68. RY*( 9) C 2 0.61 1.73 0.098 319. BD*( 2) C 2 - C 7 /314. BD*( 1) C 1 - H 19 0.96 0.37 0.056 319. BD*( 2) C 2 - C 7 /321. BD*( 1) C 3 - H 5 0.95 0.37 0.055 319. BD*( 2) C 2 - C 7 /333. BD*( 2) C 11 - C 12 57.53 0.01 0.062 326. BD*( 2) C 8 - C 9 /146. RY*( 6) C 8 0.53 0.91 0.064 326. BD*( 2) C 8 - C 9 /166. RY*( 4) C 9 1.04 0.53 0.069 333. BD*( 2) C 11 - C 12 /210. RY*( 4) C 11 1.10 0.52 0.073 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H11O) 1. BD ( 1) C 1 - C 2 1.98128 -0.82597 323(v),120(v),320(v),318(g) 82(v),316(g) 2. BD ( 1) C 1 - H 19 1.93866 -0.65519 319(v),318(v) 3. BD ( 1) C 1 - H 20 1.96638 -0.65848 318(v),319(v),60(v) 4. BD ( 1) C 1 - H 21 1.98326 -0.67013 317(v),61(v),319(v) 5. BD ( 1) C 2 - C 3 1.98148 -0.82682 324(v),120(v),316(v),318(g) 38(v),320(g) 6. BD ( 1) C 2 - C 7 1.97632 -0.89955 323(g),324(g),325(v),332(v) 229(v),141(v),317(g),313(g) 38(v),82(v),315(v),322(v) 7. BD ( 2) C 2 - C 7 1.56403 -0.42786 326(v),333(v),319(g),314(v) 321(v),231(v),143(v),322(v) 315(v),39(v),83(v) 8. BD ( 1) C 3 - H 4 1.98419 -0.67139 313(v),61(v),319(v) 9. BD ( 1) C 3 - H 5 1.93968 -0.65585 319(v),318(v) 10. BD ( 1) C 3 - H 6 1.96409 -0.65863 318(v),319(v),60(v) 11. BD ( 1) C 7 - C 8 1.97179 -0.84899 318(g),313(v),324(g),164(v) 325(g),329(v),335(v),60(v) 229(v),163(v),327(g) 12. BD ( 1) C 7 - C 12 1.97182 -0.84610 318(g),317(v),208(v),323(g) 332(g),334(v),327(v),60(v) 141(v),207(v),335(g) 13. BD ( 1) C 8 - C 9 1.97774 -0.89832 331(v),318(v),328(g),323(g) 186(v),119(v),329(g),327(g) 120(v) 14. BD ( 2) C 8 - C 9 1.72696 -0.43651 35(v),319(v),326(g) 15. BD ( 1) C 8 - H 18 1.97693 -0.69378 328(v),324(v),119(v),163(v) 325(g),121(v),329(v) 16. BD ( 1) C 9 - C 10 1.97976 -0.88298 325(g),330(g),327(v),142(v) 207(v),334(v),141(v),261(v) 329(g),208(v) 17. BD ( 1) C 9 - H 17 1.97668 -0.69253 323(v),330(v),141(v),325(g) 185(v),331(v),189(v),144(v) 327(v) 18. BD ( 1) C 10 - C 11 1.97398 -0.87227 328(g),332(g),335(v),336(v) 230(v),329(v),163(v),261(v) 229(v),334(g),331(g) 19. BD ( 1) C 10 - O 15 1.99491 -1.14995 332(v),325(v),328(g),207(v) 185(g),330(g) 20. BD ( 1) C 11 - C 12 1.97841 -0.89437 331(v),318(v),324(g),330(g) 185(v),334(g),119(v),335(g) 120(v),187(v),189(v) 21. BD ( 2) C 11 - C 12 1.71930 -0.43115 35(v),319(v),333(g) 22. BD ( 1) C 11 - H 14 1.97583 -0.67889 324(v),328(v),332(g),229(v) 186(v),331(v),335(v),232(v) 23. BD ( 1) C 12 - H 13 1.97703 -0.69003 330(v),323(v),119(v),207(v) 332(g),121(v),334(v) 24. BD ( 1) O 15 - H 16 1.98582 -0.91967 330(v),185(v) 25. CR ( 1) C 1 1.99922 -10.18645 60(v),318(v),61(v),298(v) 303(v) 26. CR ( 1) C 2 1.99910 -10.26930 119(v),323(v),324(v),84(v) 40(v) 27. CR ( 1) C 3 1.99922 -10.18714 60(v),318(v),61(v),109(v) 114(v) 28. CR ( 1) C 7 1.99884 -10.21509 61(v),230(v),142(v),317(v) 313(v),325(v),318(g),332(v) 29. CR ( 1) C 8 1.99910 -10.21968 120(v),164(v),318(v),328(v) 324(v),165(v),163(v) 30. CR ( 1) C 9 1.99903 -10.20700 185(v),142(v),323(v),330(v) 331(v),325(g) 31. CR ( 1) C 10 1.99893 -10.30775 164(v),208(v),331(g),330(g) 328(g),325(v),332(v) 32. CR ( 1) C 11 1.99903 -10.19922 186(v),230(v),324(v),328(v) 332(g) 33. CR ( 1) C 12 1.99910 -10.21588 208(v),120(v),318(v),330(v) 323(v),207(v),119(v) 34. CR ( 1) O 15 1.99972 -19.12445 185(v),283(v),328(v) 35. LP*( 1) C 10 0.82546 -0.29959 326(v),333(v),262(v),210(v) 166(v),195(g),170(v) 36. LP ( 1) O 15 1.97730 -0.76674 328(v),185(v),187(v),330(v) 37. LP ( 2) O 15 1.77169 -0.50251 35(v),188(v),284(v),195(v) 38. RY*( 1) C 1 0.00365 0.61267 39. RY*( 2) C 1 0.00070 0.74378 40. RY*( 3) C 1 0.00055 1.04988 41. RY*( 4) C 1 0.00030 1.06472 42. RY*( 5) C 1 0.00023 0.85116 43. RY*( 6) C 1 0.00014 1.32923 44. RY*( 7) C 1 0.00009 0.71267 45. RY*( 8) C 1 0.00008 1.00934 46. RY*( 9) C 1 0.00003 2.53307 47. RY*( 10) C 1 0.00003 1.59864 48. RY*( 11) C 1 0.00001 0.61558 49. RY*( 12) C 1 0.00001 1.28243 50. RY*( 13) C 1 0.00001 2.37310 51. RY*( 14) C 1 0.00000 2.75549 52. RY*( 15) C 1 0.00000 1.06730 53. RY*( 16) C 1 0.00000 2.90003 54. RY*( 17) C 1 0.00000 22.25565 55. RY*( 18) C 1 0.00000 2.85020 56. RY*( 19) C 1 0.00000 2.64272 57. RY*( 20) C 1 0.00000 2.97085 58. RY*( 21) C 1 0.00001 1.18990 59. RY*( 22) C 1 0.00000 3.16355 60. RY*( 1) C 2 0.00568 0.99235 61. RY*( 2) C 2 0.00187 0.80890 62. RY*( 3) C 2 0.00153 1.88877 63. RY*( 4) C 2 0.00110 1.17839 64. RY*( 5) C 2 0.00078 1.99029 65. RY*( 6) C 2 0.00042 1.89374 66. RY*( 7) C 2 0.00021 1.52875 67. RY*( 8) C 2 0.00019 1.85588 68. RY*( 9) C 2 0.00015 1.58460 69. RY*( 10) C 2 0.00015 3.03631 70. RY*( 11) C 2 0.00009 3.48209 71. RY*( 12) C 2 0.00008 2.78518 72. RY*( 13) C 2 0.00006 1.26221 73. RY*( 14) C 2 0.00005 1.92970 74. RY*( 15) C 2 0.00000 2.59813 75. RY*( 16) C 2 0.00001 2.10415 76. RY*( 17) C 2 0.00000 2.56533 77. RY*( 18) C 2 0.00001 2.92847 78. RY*( 19) C 2 0.00000 0.74200 79. RY*( 20) C 2 0.00000 2.16565 80. RY*( 21) C 2 0.00000 2.35462 81. RY*( 22) C 2 0.00000 18.37898 82. RY*( 1) C 3 0.00363 0.61336 83. RY*( 2) C 3 0.00065 0.78738 84. RY*( 3) C 3 0.00054 1.06458 85. RY*( 4) C 3 0.00030 1.08173 86. RY*( 5) C 3 0.00023 0.82500 87. RY*( 6) C 3 0.00013 1.28221 88. RY*( 7) C 3 0.00009 0.71454 89. RY*( 8) C 3 0.00007 0.95835 90. RY*( 9) C 3 0.00003 2.50779 91. RY*( 10) C 3 0.00003 1.54535 92. RY*( 11) C 3 0.00001 0.63119 93. RY*( 12) C 3 0.00001 1.25069 94. RY*( 13) C 3 0.00001 2.47518 95. RY*( 14) C 3 0.00000 2.71810 96. RY*( 15) C 3 0.00000 1.03640 97. RY*( 16) C 3 0.00000 2.93630 98. RY*( 17) C 3 0.00000 22.26860 99. RY*( 18) C 3 0.00000 2.84575 100. RY*( 19) C 3 0.00000 2.63100 101. RY*( 20) C 3 0.00000 2.96922 102. RY*( 21) C 3 0.00001 1.17783 103. RY*( 22) C 3 0.00000 3.22860 104. RY*( 1) H 4 0.00061 0.76636 105. RY*( 2) H 4 0.00016 2.02260 106. RY*( 3) H 4 0.00012 1.84662 107. RY*( 4) H 4 0.00010 2.11167 108. RY*( 5) H 4 0.00003 2.34934 109. RY*( 1) H 5 0.00085 0.81192 110. RY*( 2) H 5 0.00013 1.87565 111. RY*( 3) H 5 0.00010 1.91358 112. RY*( 4) H 5 0.00004 2.34898 113. RY*( 5) H 5 0.00004 1.96291 114. RY*( 1) H 6 0.00081 0.80064 115. RY*( 2) H 6 0.00013 1.88044 116. RY*( 3) H 6 0.00009 1.86576 117. RY*( 4) H 6 0.00007 2.23023 118. RY*( 5) H 6 0.00004 2.22022 119. RY*( 1) C 7 0.00681 1.11332 120. RY*( 2) C 7 0.00611 1.24760 121. RY*( 3) C 7 0.00097 2.26424 122. RY*( 4) C 7 0.00075 0.93771 123. RY*( 5) C 7 0.00073 1.61794 124. RY*( 6) C 7 0.00037 2.16029 125. RY*( 7) C 7 0.00035 2.29526 126. RY*( 8) C 7 0.00023 1.25365 127. RY*( 9) C 7 0.00019 2.23752 128. RY*( 10) C 7 0.00017 1.71203 129. RY*( 11) C 7 0.00011 1.60147 130. RY*( 12) C 7 0.00008 1.94895 131. RY*( 13) C 7 0.00006 2.52382 132. RY*( 14) C 7 0.00006 4.29707 133. RY*( 15) C 7 0.00003 1.34327 134. RY*( 16) C 7 0.00003 3.42201 135. RY*( 17) C 7 0.00003 1.16605 136. RY*( 18) C 7 0.00001 0.33025 137. RY*( 19) C 7 0.00000 2.72531 138. RY*( 20) C 7 0.00000 2.59769 139. RY*( 21) C 7 0.00001 19.56251 140. RY*( 22) C 7 0.00000 3.20464 141. RY*( 1) C 8 0.00541 1.12886 142. RY*( 2) C 8 0.00235 1.07414 143. RY*( 3) C 8 0.00077 1.37706 144. RY*( 4) C 8 0.00069 1.78534 145. RY*( 5) C 8 0.00057 1.93449 146. RY*( 6) C 8 0.00044 0.77398 147. RY*( 7) C 8 0.00032 1.16902 148. RY*( 8) C 8 0.00022 1.54682 149. RY*( 9) C 8 0.00013 3.52208 150. RY*( 10) C 8 0.00011 1.15898 151. RY*( 11) C 8 0.00009 2.02721 152. RY*( 12) C 8 0.00004 4.03810 153. RY*( 13) C 8 0.00004 2.31988 154. RY*( 14) C 8 0.00003 3.00814 155. RY*( 15) C 8 0.00002 1.94546 156. RY*( 16) C 8 0.00000 2.67922 157. RY*( 17) C 8 0.00000 1.60972 158. RY*( 18) C 8 0.00000 2.82159 159. RY*( 19) C 8 0.00000 17.68049 160. RY*( 20) C 8 0.00001 2.00692 161. RY*( 21) C 8 0.00001 0.84285 162. RY*( 22) C 8 0.00000 3.31096 163. RY*( 1) C 9 0.00579 1.12606 164. RY*( 2) C 9 0.00291 0.92861 165. RY*( 3) C 9 0.00093 1.63979 166. RY*( 4) C 9 0.00053 0.39566 167. RY*( 5) C 9 0.00034 1.00068 168. RY*( 6) C 9 0.00026 2.31488 169. RY*( 7) C 9 0.00023 1.77786 170. RY*( 8) C 9 0.00019 2.09017 171. RY*( 9) C 9 0.00013 2.01293 172. RY*( 10) C 9 0.00010 3.44137 173. RY*( 11) C 9 0.00005 1.97913 174. RY*( 12) C 9 0.00003 2.48332 175. RY*( 13) C 9 0.00002 2.45543 176. RY*( 14) C 9 0.00000 2.86054 177. RY*( 15) C 9 0.00000 16.71453 178. RY*( 16) C 9 0.00000 2.08787 179. RY*( 17) C 9 0.00001 1.80961 180. RY*( 18) C 9 0.00000 2.67496 181. RY*( 19) C 9 0.00000 0.36142 182. RY*( 20) C 9 0.00001 3.02174 183. RY*( 21) C 9 0.00000 2.66873 184. RY*( 22) C 9 0.00000 3.34758 185. RY*( 1) C 10 0.00735 1.02369 186. RY*( 2) C 10 0.00273 1.40936 187. RY*( 3) C 10 0.00179 1.62968 188. RY*( 4) C 10 0.00174 1.63626 189. RY*( 5) C 10 0.00125 2.51835 190. RY*( 6) C 10 0.00071 1.88077 191. RY*( 7) C 10 0.00045 2.22305 192. RY*( 8) C 10 0.00031 2.06155 193. RY*( 9) C 10 0.00019 1.38592 194. RY*( 10) C 10 0.00012 5.74035 195. RY*( 11) C 10 0.00011 0.87455 196. RY*( 12) C 10 0.00004 4.53482 197. RY*( 13) C 10 0.00004 2.11781 198. RY*( 14) C 10 0.00002 2.22058 199. RY*( 15) C 10 0.00001 2.91639 200. RY*( 16) C 10 0.00001 1.83498 201. RY*( 17) C 10 0.00000 2.42638 202. RY*( 18) C 10 0.00000 1.99615 203. RY*( 19) C 10 0.00000 0.66385 204. RY*( 20) C 10 0.00000 12.66624 205. RY*( 21) C 10 0.00000 1.73927 206. RY*( 22) C 10 0.00000 3.33695 207. RY*( 1) C 11 0.00616 1.12715 208. RY*( 2) C 11 0.00310 0.98798 209. RY*( 3) C 11 0.00080 1.89092 210. RY*( 4) C 11 0.00059 0.39020 211. RY*( 5) C 11 0.00047 1.26941 212. RY*( 6) C 11 0.00030 1.08108 213. RY*( 7) C 11 0.00023 2.76027 214. RY*( 8) C 11 0.00015 2.56784 215. RY*( 9) C 11 0.00011 1.51546 216. RY*( 10) C 11 0.00011 2.26487 217. RY*( 11) C 11 0.00004 2.96231 218. RY*( 12) C 11 0.00004 1.33590 219. RY*( 13) C 11 0.00001 3.27880 220. RY*( 14) C 11 0.00000 19.10395 221. RY*( 15) C 11 0.00001 1.57517 222. RY*( 16) C 11 0.00000 1.57223 223. RY*( 17) C 11 0.00001 2.94103 224. RY*( 18) C 11 0.00000 2.79001 225. RY*( 19) C 11 0.00000 0.23314 226. RY*( 20) C 11 0.00000 2.66094 227. RY*( 21) C 11 0.00000 1.77829 228. RY*( 22) C 11 0.00000 3.22691 229. RY*( 1) C 12 0.00530 1.12134 230. RY*( 2) C 12 0.00226 1.10549 231. RY*( 3) C 12 0.00080 1.33590 232. RY*( 4) C 12 0.00065 1.94201 233. RY*( 5) C 12 0.00050 1.86240 234. RY*( 6) C 12 0.00040 0.81246 235. RY*( 7) C 12 0.00030 1.11539 236. RY*( 8) C 12 0.00021 1.63222 237. RY*( 9) C 12 0.00013 3.33852 238. RY*( 10) C 12 0.00006 1.79835 239. RY*( 11) C 12 0.00006 2.56740 240. RY*( 12) C 12 0.00005 1.96402 241. RY*( 13) C 12 0.00003 3.29146 242. RY*( 14) C 12 0.00003 2.15530 243. RY*( 15) C 12 0.00002 2.83527 244. RY*( 16) C 12 0.00001 0.89742 245. RY*( 17) C 12 0.00000 1.31291 246. RY*( 18) C 12 0.00000 2.77902 247. RY*( 19) C 12 0.00000 17.84953 248. RY*( 20) C 12 0.00001 2.18422 249. RY*( 21) C 12 0.00000 2.64218 250. RY*( 22) C 12 0.00000 3.35456 251. RY*( 1) H 13 0.00073 1.30829 252. RY*( 2) H 13 0.00017 1.80048 253. RY*( 3) H 13 0.00018 1.79159 254. RY*( 4) H 13 0.00006 2.55508 255. RY*( 5) H 13 0.00003 2.33957 256. RY*( 1) H 14 0.00071 1.17850 257. RY*( 2) H 14 0.00021 1.80382 258. RY*( 3) H 14 0.00015 1.92960 259. RY*( 4) H 14 0.00004 2.38209 260. RY*( 5) H 14 0.00004 2.44715 261. RY*( 1) O 15 0.00285 0.75673 262. RY*( 2) O 15 0.00183 0.47986 263. RY*( 3) O 15 0.00031 1.12786 264. RY*( 4) O 15 0.00022 1.50431 265. RY*( 5) O 15 0.00014 1.90656 266. RY*( 6) O 15 0.00008 1.43343 267. RY*( 7) O 15 0.00004 3.25316 268. RY*( 8) O 15 0.00003 1.57580 269. RY*( 9) O 15 0.00002 2.24341 270. RY*( 10) O 15 0.00000 49.41837 271. RY*( 11) O 15 0.00000 1.00712 272. RY*( 12) O 15 0.00000 4.51335 273. RY*( 13) O 15 0.00000 3.09743 274. RY*( 14) O 15 0.00000 6.48052 275. RY*( 15) O 15 0.00000 1.56197 276. RY*( 16) O 15 0.00000 6.61382 277. RY*( 17) O 15 0.00001 1.15209 278. RY*( 18) O 15 0.00000 6.44019 279. RY*( 19) O 15 0.00000 1.70430 280. RY*( 20) O 15 0.00000 6.82493 281. RY*( 21) O 15 0.00000 4.12341 282. RY*( 22) O 15 0.00000 6.60368 283. RY*( 1) H 16 0.00066 1.89530 284. RY*( 2) H 16 0.00066 1.75105 285. RY*( 3) H 16 0.00041 1.15614 286. RY*( 4) H 16 0.00024 1.85962 287. RY*( 5) H 16 0.00001 2.41217 288. RY*( 1) H 17 0.00089 1.09450 289. RY*( 2) H 17 0.00023 1.78762 290. RY*( 3) H 17 0.00015 1.97135 291. RY*( 4) H 17 0.00004 2.35999 292. RY*( 5) H 17 0.00004 2.44299 293. RY*( 1) H 18 0.00077 1.31002 294. RY*( 2) H 18 0.00018 1.76762 295. RY*( 3) H 18 0.00016 1.82104 296. RY*( 4) H 18 0.00006 2.56227 297. RY*( 5) H 18 0.00003 2.32840 298. RY*( 1) H 19 0.00084 0.81851 299. RY*( 2) H 19 0.00013 1.87628 300. RY*( 3) H 19 0.00010 1.90710 301. RY*( 4) H 19 0.00004 2.34383 302. RY*( 5) H 19 0.00004 1.96464 303. RY*( 1) H 20 0.00080 0.80561 304. RY*( 2) H 20 0.00013 1.89054 305. RY*( 3) H 20 0.00009 1.86743 306. RY*( 4) H 20 0.00007 2.21451 307. RY*( 5) H 20 0.00004 2.22679 308. RY*( 1) H 21 0.00060 0.77021 309. RY*( 2) H 21 0.00015 2.01385 310. RY*( 3) H 21 0.00012 1.85375 311. RY*( 4) H 21 0.00009 2.11633 312. RY*( 5) H 21 0.00003 2.34260 313. BD*( 1) C 1 - C 2 0.01454 0.24954 314. BD*( 1) C 1 - H 19 0.00704 0.22393 315. BD*( 1) C 1 - H 20 0.00668 0.23943 316. BD*( 1) C 1 - H 21 0.00652 0.25119 317. BD*( 1) C 2 - C 3 0.01459 0.24975 318. BD*( 1) C 2 - C 7 0.03007 0.38441 319. BD*( 2) C 2 - C 7 0.17662 -0.14574 326(v),333(v),314(v),321(v) 68(g) 320. BD*( 1) C 3 - H 4 0.00662 0.25071 321. BD*( 1) C 3 - H 5 0.00719 0.22387 322. BD*( 1) C 3 - H 6 0.00685 0.23768 323. BD*( 1) C 7 - C 8 0.02638 0.33650 324. BD*( 1) C 7 - C 12 0.02660 0.33632 325. BD*( 1) C 8 - C 9 0.01199 0.42932 326. BD*( 2) C 8 - C 9 0.18576 -0.13847 319(v),35(v),333(r),166(g) 146(g) 327. BD*( 1) C 8 - H 18 0.01286 0.27442 328. BD*( 1) C 9 - C 10 0.02950 0.34954 329. BD*( 1) C 9 - H 17 0.01360 0.25549 330. BD*( 1) C 10 - C 11 0.02662 0.35247 331. BD*( 1) C 10 - O 15 0.02067 0.21726 332. BD*( 1) C 11 - C 12 0.01084 0.43865 333. BD*( 2) C 11 - C 12 0.16977 -0.13114 319(v),35(v),326(r),210(g) 334. BD*( 1) C 11 - H 14 0.01243 0.27409 335. BD*( 1) C 12 - H 13 0.01284 0.27817 336. BD*( 1) O 15 - H 16 0.00864 0.22073 ------------------------------- Total Lewis 70.20660 ( 97.5092%) Valence non-Lewis 1.67070 ( 2.3204%) Rydberg non-Lewis 0.12270 ( 0.1704%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C9H11O1(1+)\BESSELMAN\06- Jan-2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom= Connectivity\\C9H11O(+1) BPA electrophile 1 C1\\1,1\C\C,1,1.489155259\ C,2,1.488721711,1,113.6676933\H,3,1.08504045,2,115.4123051,1,162.13186 67,0\H,3,1.098283995,2,108.1777467,1,-76.33486824,0\H,3,1.092768855,2, 109.8103142,1,38.45534283,0\C,2,1.397718995,1,123.0486761,3,179.881742 ,0\C,7,1.433296652,2,121.5370735,1,177.9511153,0\C,8,1.364885505,7,121 .7307994,2,-179.6265607,0\C,9,1.412313207,8,119.5716554,7,-0.73602857, 0\C,10,1.411723026,9,120.5131747,8,0.35899672,0\C,7,1.435126039,8,116. 8217131,9,0.38615157,0\H,12,1.079911716,7,119.9473804,8,179.5334705,0\ H,11,1.082022414,12,121.8044576,7,179.4749634,0\O,10,1.322406376,11,11 6.6317339,12,-179.6361865,0\H,15,0.969035186,10,112.6916198,11,179.829 6489,0\H,9,1.08401396,10,119.8460098,11,-179.8373666,0\H,8,1.079907301 ,7,120.0387905,12,179.5634737,0\H,1,1.098528697,2,108.1418894,3,-78.76 513535,0\H,1,1.092238155,2,110.0074459,3,36.25644986,0\H,1,1.085246343 ,2,115.2141982,3,160.0361021,0\\Version=ES64L-G16RevC.01\State=1-A\HF= -424.6792169\RMSD=6.810e-09\Dipole=0.7902331,-0.0232777,0.1438681\Quad rupole=5.7997117,-13.5258568,7.7261452,-0.1540651,-9.5147389,-0.592315 6\PG=C01 [X(C9H11O1)]\\@ The archive entry for this job was punched. FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 6 minutes 33.6 seconds. Elapsed time: 0 days 0 hours 6 minutes 35.8 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 6 07:47:13 2025.