Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146441/Gau-2720244.inp" -scrdir="/scratch/webmo-1704971/146441/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2720245. 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 4-Aug-2024 ****************************************** ---------------------------------------------------------------------- #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; -------------------------------------------- C10H11O3N 4-acetyloxyacetanilide conformer 1 -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 O 7 B11 6 A10 5 D9 0 C 12 B12 7 A11 6 D10 0 C 13 B13 12 A12 7 D11 0 H 14 B14 13 A13 12 D12 0 H 14 B15 13 A14 12 D13 0 H 14 B16 13 A15 12 D14 0 O 13 B17 14 A16 15 D15 0 H 6 B18 7 A17 8 D16 0 H 5 B19 6 A18 7 D17 0 H 3 B20 4 A19 5 D18 0 O 2 B21 1 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.51952 B2 1.37609 B3 1.41025 B4 1.39643 B5 1.38885 B6 1.39183 B7 1.3905 B8 1.39857 B9 1.07799 B10 1.08271 B11 1.39617 B12 1.36038 B13 1.50611 B14 1.08684 B15 1.09158 B16 1.09158 B17 1.20236 B18 1.07651 B19 1.08537 B20 1.00859 B21 1.2169 B22 1.08681 B23 1.09307 B24 1.09307 A1 113.72182 A2 129.39462 A3 117.57872 A4 121.85568 A5 118.67918 A6 120.02571 A7 118.81276 A8 119.84138 A9 120.03453 A10 126.30551 A11 125.60298 A12 109.46599 A13 109.24684 A14 110.03036 A15 110.03036 A16 125.18017 A17 120.89953 A18 118.49437 A19 114.76617 A20 122.43646 A21 108.44907 A22 111.03502 A23 111.03502 D1 180. D2 180. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 0. D11 180. D12 180. D13 -59.10364 D14 59.10364 D15 0. D16 180. D17 180. D18 0. D19 180. D20 180. D21 -60.11931 D22 60.11931 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 1.519515 3 7 0 1.259822 0.000000 2.073111 4 6 0 1.640791 0.000000 3.430925 5 6 0 3.007183 0.000000 3.719017 6 6 0 3.481054 0.000000 5.024525 7 6 0 2.561147 0.000000 6.069018 8 6 0 1.197820 0.000000 5.795476 9 6 0 0.728438 0.000000 4.490934 10 1 0 -0.330182 0.000000 4.287510 11 1 0 0.499320 0.000000 6.622730 12 8 0 2.859132 0.000000 7.433021 13 6 0 4.108765 0.000000 7.970669 14 6 0 4.008594 0.000000 9.473442 15 1 0 5.008583 0.000000 9.899156 16 1 0 3.458285 0.880024 9.811475 17 1 0 3.458285 -0.880024 9.811475 18 8 0 5.135401 0.000000 7.344828 19 1 0 4.539632 0.000000 5.220177 20 1 0 3.727161 0.000000 2.906827 21 1 0 2.027459 0.000000 1.418899 22 8 0 -1.027050 0.000000 2.172218 23 1 0 -1.030952 0.000000 -0.343933 24 1 0 0.508274 0.884605 -0.392345 25 1 0 0.508274 -0.884605 -0.392345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519515 0.000000 3 N 2.425889 1.376088 0.000000 4 C 3.803083 2.519064 1.410247 0.000000 5 C 4.782702 3.725716 2.400475 1.396433 0.000000 6 C 6.112576 4.939922 3.693876 2.434364 1.388851 7 C 6.587295 5.220867 4.202466 2.794027 2.391956 8 C 5.917966 4.440565 3.722882 2.405686 2.754175 9 C 4.549627 3.059403 2.475527 1.398572 2.405937 10 H 4.300205 2.787619 2.726111 2.149063 3.385439 11 H 6.641526 5.127584 4.612743 3.389775 3.836786 12 O 7.963946 6.568423 5.593428 4.183435 3.716954 13 C 8.967358 7.648485 6.549631 5.167221 4.392041 14 C 10.286638 8.906951 7.894343 6.489877 5.840910 15 H 11.094106 9.762391 8.677569 7.292464 6.496132 16 H 10.440269 9.027224 8.092587 6.692469 6.172195 17 H 10.440269 9.027224 8.092587 6.692469 6.172195 18 O 8.962078 7.765733 6.543021 5.246993 4.204262 19 H 6.917984 5.856889 4.545457 3.406567 2.145199 20 H 4.726666 3.976979 2.604390 2.151190 1.085366 21 H 2.474645 2.029954 1.008593 2.048844 2.500080 22 O 2.402783 1.216903 2.289018 2.949867 4.320605 23 H 1.086808 2.129625 3.330127 4.624691 5.728359 24 H 1.093070 2.167044 2.725036 4.084424 4.891868 25 H 1.093070 2.167044 2.725036 4.084424 4.891868 6 7 8 9 10 6 C 0.000000 7 C 1.391831 0.000000 8 C 2.409880 1.390498 0.000000 9 C 2.803857 2.418506 1.386416 0.000000 10 H 3.881844 3.396109 2.146801 1.077988 0.000000 11 H 3.383045 2.134884 1.082706 2.144073 2.478169 12 O 2.487496 1.396173 2.332705 3.632593 4.479505 13 C 3.012272 2.451815 3.633877 4.851306 5.768007 14 C 4.480084 3.699352 4.629026 5.965300 6.761572 15 H 5.108363 4.545316 5.600188 6.896993 7.745514 16 H 4.867222 3.947820 4.691737 6.044392 6.755821 17 H 4.867222 3.947820 4.691737 6.044392 6.755821 18 O 2.849679 2.873060 4.231434 5.250336 6.262571 19 H 1.076507 2.152889 3.390969 3.880334 4.958322 20 H 2.131951 3.370318 3.839513 3.391420 4.285828 21 H 3.887606 4.680644 4.454518 3.335394 3.713140 22 O 5.334665 5.297188 4.251828 2.908295 2.227125 23 H 7.012741 7.350450 6.531445 5.145035 4.684159 24 H 6.241990 6.837107 6.288651 4.967636 4.835968 25 H 6.241990 6.837107 6.288651 4.967636 4.835968 11 12 13 14 15 11 H 0.000000 12 O 2.495053 0.000000 13 C 3.852926 1.360385 0.000000 14 C 4.521235 2.341918 1.506108 0.000000 15 H 5.573906 3.271385 2.128083 1.086835 0.000000 16 H 4.438245 2.605853 2.141526 1.091581 1.784812 17 H 4.438245 2.605853 2.141526 1.091581 1.784812 18 O 4.691980 2.277976 1.202355 2.408462 2.557474 19 H 4.276830 2.778625 2.784035 4.286288 4.702421 20 H 4.922082 4.608677 5.078200 6.572643 7.108777 21 H 5.423565 6.071354 6.874410 8.294610 8.988985 22 O 4.704982 6.540524 7.745878 8.869361 9.804817 23 H 7.132750 8.695618 9.774932 11.035301 11.891041 24 H 7.070635 8.218602 9.148009 10.505642 11.267223 25 H 7.070635 8.218602 9.148009 10.505642 11.267223 16 17 18 19 20 16 H 0.000000 17 H 1.760048 0.000000 18 O 3.109904 3.109904 0.000000 19 H 4.798309 4.798309 2.206600 0.000000 20 H 6.965695 6.965695 4.656071 2.451876 0.000000 21 H 8.559033 8.559033 6.691482 4.556394 2.258963 22 O 8.902299 8.902299 8.045601 6.346495 4.810631 23 H 11.138223 11.138223 9.856011 7.873419 5.762559 24 H 10.621701 10.767285 9.058514 6.966691 4.693431 25 H 10.767285 10.621701 9.058514 6.966691 4.693431 21 22 23 24 25 21 H 0.000000 22 O 3.146032 0.000000 23 H 3.530079 2.516154 0.000000 24 H 2.524095 3.117167 1.775975 0.000000 25 H 2.524095 3.117167 1.775975 1.769210 0.000000 Stoichiometry C10H11NO3 Framework group CS[SG(C10H7NO3),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.626537 -2.323100 0.000000 2 6 0 3.654979 -1.154767 0.000000 3 7 0 2.332359 -1.534629 0.000000 4 6 0 1.171269 -0.734212 0.000000 5 6 0 -0.063532 -1.386356 0.000000 6 6 0 -1.262609 -0.685556 0.000000 7 6 0 -1.223141 0.705715 0.000000 8 6 0 -0.000000 1.367086 0.000000 9 6 0 1.195008 0.664159 0.000000 10 1 0 2.139032 1.184618 0.000000 11 1 0 0.008132 2.449761 0.000000 12 8 0 -2.324383 1.563949 0.000000 13 6 0 -3.628972 1.178340 0.000000 14 6 0 -4.512805 2.397848 0.000000 15 1 0 -5.553878 2.085794 0.000000 16 1 0 -4.305815 3.009617 0.880024 17 1 0 -4.305815 3.009617 -0.880024 18 8 0 -4.018183 0.040723 0.000000 19 1 0 -2.201631 -1.211963 0.000000 20 1 0 -0.097809 -2.471181 0.000000 21 1 0 2.160428 -2.528460 0.000000 22 8 0 4.027333 0.003769 0.000000 23 1 0 5.639127 -1.928368 0.000000 24 1 0 4.486593 -2.949752 0.884605 25 1 0 4.486593 -2.949752 -0.884605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7645373 0.2629208 0.2408053 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 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 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 **** 13 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 **** 14 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 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 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 **** 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 **** 22 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 **** 23 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 **** 24 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 **** 25 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 341 symmetry adapted cartesian basis functions of A' symmetry. There are 131 symmetry adapted cartesian basis functions of A" symmetry. There are 313 symmetry adapted basis functions of A' symmetry. There are 131 symmetry adapted basis functions of A" symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 830.4276552472 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+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= 444 RedAO= T EigKep= 1.54D-06 NBF= 313 131 NBsUse= 443 1.00D-06 EigRej= 9.28D-07 NBFU= 312 131 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (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') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -668.350546840 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (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') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (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 -- -19.18895 -19.12363 -19.10228 -14.36484 -10.31727 Alpha occ. eigenvalues -- -10.28885 -10.24480 -10.23000 -10.18756 -10.18752 Alpha occ. eigenvalues -- -10.18613 -10.18285 -10.18272 -10.17838 -1.12384 Alpha occ. eigenvalues -- -1.05561 -1.04325 -0.95657 -0.86763 -0.79283 Alpha occ. eigenvalues -- -0.76486 -0.76291 -0.73130 -0.67006 -0.63572 Alpha occ. eigenvalues -- -0.60732 -0.57554 -0.55162 -0.50950 -0.50417 Alpha occ. eigenvalues -- -0.49069 -0.48905 -0.46881 -0.45629 -0.45344 Alpha occ. eigenvalues -- -0.44294 -0.43516 -0.42389 -0.42230 -0.41514 Alpha occ. eigenvalues -- -0.40831 -0.40655 -0.38307 -0.37657 -0.36146 Alpha occ. eigenvalues -- -0.35438 -0.30993 -0.28965 -0.26895 -0.26868 Alpha occ. eigenvalues -- -0.22767 Alpha virt. eigenvalues -- -0.03432 -0.02501 -0.01430 -0.00291 0.00271 Alpha virt. eigenvalues -- 0.01568 0.02277 0.02448 0.03633 0.03914 Alpha virt. eigenvalues -- 0.04537 0.04720 0.04852 0.05443 0.06069 Alpha virt. eigenvalues -- 0.06729 0.07199 0.08179 0.08540 0.08698 Alpha virt. eigenvalues -- 0.09130 0.09607 0.10181 0.11743 0.11859 Alpha virt. eigenvalues -- 0.12328 0.12928 0.13024 0.13755 0.13851 Alpha virt. eigenvalues -- 0.14359 0.14581 0.15286 0.16206 0.16405 Alpha virt. eigenvalues -- 0.16762 0.17512 0.18100 0.18614 0.18959 Alpha virt. eigenvalues -- 0.19353 0.20119 0.20631 0.20776 0.20814 Alpha virt. eigenvalues -- 0.21670 0.21875 0.22234 0.22744 0.23034 Alpha virt. eigenvalues -- 0.23748 0.23812 0.24233 0.25280 0.25491 Alpha virt. eigenvalues -- 0.26749 0.27384 0.27592 0.27993 0.28287 Alpha virt. eigenvalues -- 0.28882 0.29499 0.29557 0.30077 0.30297 Alpha virt. eigenvalues -- 0.30691 0.31428 0.32118 0.32375 0.33957 Alpha virt. eigenvalues -- 0.34586 0.35424 0.35854 0.36778 0.37208 Alpha virt. eigenvalues -- 0.38271 0.39235 0.40710 0.40890 0.41155 Alpha virt. eigenvalues -- 0.43436 0.44000 0.45749 0.46441 0.47193 Alpha virt. eigenvalues -- 0.48998 0.49327 0.49547 0.51079 0.51490 Alpha virt. eigenvalues -- 0.51955 0.52295 0.52553 0.52731 0.53270 Alpha virt. eigenvalues -- 0.53356 0.55463 0.55676 0.56601 0.57182 Alpha virt. eigenvalues -- 0.57897 0.59628 0.59993 0.60560 0.61323 Alpha virt. eigenvalues -- 0.62382 0.63221 0.63245 0.64353 0.65047 Alpha virt. eigenvalues -- 0.66163 0.67552 0.67613 0.68471 0.69010 Alpha virt. eigenvalues -- 0.69339 0.70361 0.70678 0.71506 0.72508 Alpha virt. eigenvalues -- 0.73623 0.75130 0.75899 0.76700 0.76975 Alpha virt. eigenvalues -- 0.77258 0.78359 0.78591 0.79569 0.80336 Alpha virt. eigenvalues -- 0.81727 0.82902 0.83032 0.84046 0.84623 Alpha virt. eigenvalues -- 0.85315 0.85338 0.87191 0.87501 0.89237 Alpha virt. eigenvalues -- 0.89816 0.91231 0.92800 0.94111 0.96422 Alpha virt. eigenvalues -- 1.00489 1.00588 1.01281 1.01885 1.02625 Alpha virt. eigenvalues -- 1.04278 1.04861 1.05428 1.08965 1.09671 Alpha virt. eigenvalues -- 1.09676 1.10110 1.12119 1.12439 1.13085 Alpha virt. eigenvalues -- 1.13594 1.14783 1.14820 1.15683 1.15998 Alpha virt. eigenvalues -- 1.17790 1.19949 1.20204 1.22373 1.22652 Alpha virt. eigenvalues -- 1.24272 1.24391 1.25156 1.27779 1.29425 Alpha virt. eigenvalues -- 1.30589 1.30932 1.32059 1.34476 1.34932 Alpha virt. eigenvalues -- 1.35338 1.37262 1.38080 1.39139 1.43008 Alpha virt. eigenvalues -- 1.43436 1.43582 1.43984 1.45858 1.47035 Alpha virt. eigenvalues -- 1.50226 1.50924 1.54134 1.54223 1.56334 Alpha virt. eigenvalues -- 1.58275 1.62478 1.63348 1.65024 1.65301 Alpha virt. eigenvalues -- 1.66155 1.69245 1.71730 1.72208 1.72795 Alpha virt. eigenvalues -- 1.72968 1.74160 1.77067 1.78013 1.78116 Alpha virt. eigenvalues -- 1.79737 1.85060 1.85962 1.87154 1.90011 Alpha virt. eigenvalues -- 1.90863 1.93803 1.95625 1.96751 1.97157 Alpha virt. eigenvalues -- 1.98839 2.00248 2.01334 2.02252 2.04560 Alpha virt. eigenvalues -- 2.06003 2.09794 2.15946 2.19707 2.20817 Alpha virt. eigenvalues -- 2.21822 2.23723 2.23979 2.24369 2.29529 Alpha virt. eigenvalues -- 2.31171 2.34049 2.34652 2.36390 2.37922 Alpha virt. eigenvalues -- 2.39432 2.42618 2.47633 2.49012 2.51508 Alpha virt. eigenvalues -- 2.52446 2.53413 2.60892 2.62124 2.62881 Alpha virt. eigenvalues -- 2.63837 2.64233 2.65414 2.66595 2.67974 Alpha virt. eigenvalues -- 2.71095 2.75861 2.76418 2.78749 2.80201 Alpha virt. eigenvalues -- 2.80331 2.80835 2.81994 2.83271 2.84800 Alpha virt. eigenvalues -- 2.86525 2.87268 2.87631 2.88475 2.90512 Alpha virt. eigenvalues -- 2.96795 3.01837 3.04379 3.10151 3.10583 Alpha virt. eigenvalues -- 3.12408 3.12419 3.15079 3.16227 3.17588 Alpha virt. eigenvalues -- 3.18061 3.19092 3.22059 3.27521 3.28578 Alpha virt. eigenvalues -- 3.28689 3.29378 3.30119 3.32620 3.32912 Alpha virt. eigenvalues -- 3.35371 3.36445 3.37812 3.39115 3.40341 Alpha virt. eigenvalues -- 3.40643 3.41684 3.42683 3.43666 3.45010 Alpha virt. eigenvalues -- 3.45770 3.47260 3.47601 3.47884 3.50755 Alpha virt. eigenvalues -- 3.51391 3.54229 3.56499 3.57412 3.58405 Alpha virt. eigenvalues -- 3.59400 3.59492 3.60251 3.61346 3.61728 Alpha virt. eigenvalues -- 3.65546 3.67141 3.74482 3.75937 3.76908 Alpha virt. eigenvalues -- 3.77092 3.80133 3.82595 3.84554 3.85842 Alpha virt. eigenvalues -- 3.88526 3.91146 3.92879 3.94331 3.95480 Alpha virt. eigenvalues -- 3.98185 4.08359 4.10954 4.14150 4.16777 Alpha virt. eigenvalues -- 4.18612 4.19019 4.27044 4.27248 4.33870 Alpha virt. eigenvalues -- 4.36053 4.39958 4.55054 4.56233 4.76785 Alpha virt. eigenvalues -- 4.81342 4.96194 5.00762 5.04359 5.06139 Alpha virt. eigenvalues -- 5.06230 5.08721 5.13754 5.26708 5.29134 Alpha virt. eigenvalues -- 5.34416 5.44081 5.49336 5.56368 5.73583 Alpha virt. eigenvalues -- 5.90142 6.12523 6.14801 6.76546 6.83100 Alpha virt. eigenvalues -- 6.89349 6.90145 6.91838 6.98266 7.04980 Alpha virt. eigenvalues -- 7.06913 7.12101 7.22783 7.24669 7.28418 Alpha virt. eigenvalues -- 7.30871 7.54596 7.56951 23.71797 23.96719 Alpha virt. eigenvalues -- 23.97703 24.01896 24.03671 24.07444 24.09154 Alpha virt. eigenvalues -- 24.11031 24.15699 24.20875 35.70491 50.00468 Alpha virt. eigenvalues -- 50.04041 50.04163 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18895 -19.12363 -19.10228 -14.36484 -10.31727 1 1 C 1S -0.00000 -0.00000 -0.00001 -0.00001 0.00000 2 2S 0.00000 0.00000 0.00006 0.00005 -0.00000 3 2PX -0.00000 -0.00000 0.00002 -0.00019 0.00000 4 2PY -0.00001 0.00000 0.00016 0.00003 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00004 -0.00001 -0.00021 -0.00040 0.00004 7 3PX 0.00003 0.00002 0.00011 0.00114 -0.00003 8 3PY 0.00001 -0.00001 -0.00081 -0.00049 -0.00002 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00011 0.00003 0.00006 -0.00121 -0.00018 11 4PX -0.00006 -0.00009 -0.00146 0.00283 0.00005 12 4PY -0.00013 -0.00008 -0.00112 0.00135 -0.00024 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00011 -0.00309 -0.02494 -0.00120 -0.01309 15 5PX 0.00003 0.00045 0.00373 0.00016 0.00181 16 5PY 0.00008 -0.00047 -0.00402 -0.00030 -0.00203 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00000 -0.00000 0.00001 0.00014 -0.00001 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00001 -0.00001 -0.00003 0.00008 -0.00001 22 6D-2 0.00000 0.00000 0.00008 0.00003 -0.00001 23 7D 0 0.00000 0.00002 0.00025 -0.00059 0.00008 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00003 0.00002 0.00116 -0.00061 0.00002 27 7D-2 0.00001 0.00000 -0.00006 0.00095 0.00000 28 2 C 1S -0.00000 -0.00000 0.00000 0.00001 0.00001 29 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 30 2PX -0.00001 -0.00001 0.00010 -0.00028 0.00001 31 2PY -0.00001 -0.00000 0.00026 -0.00011 0.00001 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.00003 -0.00006 0.00048 0.00028 0.00000 34 3PX 0.00007 0.00004 -0.00001 -0.00006 -0.00009 35 3PY 0.00008 0.00002 0.00047 0.00044 -0.00003 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.00040 0.00042 0.01600 0.01250 0.00169 38 4PX 0.00004 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-0.000364 0.012750 0.010971 0.013130 12 O -0.000008 0.000296 0.001359 -0.016641 -0.065685 0.207863 13 C -0.000071 -0.000013 0.001669 0.005187 -0.060832 -0.010663 14 C 0.000027 0.000083 0.000018 0.001711 -0.009246 -0.130242 15 H -0.000000 -0.000000 0.000000 0.000006 -0.000170 -0.000252 16 H -0.000000 -0.000002 0.000000 -0.000166 0.001060 0.006606 17 H -0.000000 -0.000002 0.000000 -0.000166 0.001060 0.006606 18 O 0.000011 0.000084 0.000058 0.015727 0.085588 0.152919 19 H 0.000125 0.000298 -0.000638 0.033015 -0.041451 0.455204 20 H -0.002838 0.006014 -0.004804 -0.012387 0.361171 -0.043517 21 H 0.041719 -0.054223 0.366123 -0.126145 0.040854 0.003615 22 O 0.033162 0.412443 0.010799 -0.479839 -0.076429 0.004529 23 H 0.449014 -0.063834 0.000749 -0.002142 0.001512 -0.000013 24 H 0.380873 -0.021608 0.006517 0.004560 -0.007515 -0.002019 25 H 0.380873 -0.021608 0.006517 0.004560 -0.007515 -0.002019 7 8 9 10 11 12 1 C 0.008019 0.017347 0.150084 0.000366 0.000231 -0.000008 2 C 0.014461 -0.044217 -0.065059 0.007278 0.001892 0.000296 3 N 0.034578 -0.028245 0.050231 -0.002505 -0.000364 0.001359 4 C -1.482722 -0.808737 -0.268361 -0.094805 0.012750 -0.016641 5 C -1.056369 0.383878 -2.309201 -0.023620 0.010971 -0.065685 6 C 0.008336 -2.583252 -0.349747 0.006455 0.013130 0.207863 7 C 8.091133 0.708202 -0.352651 0.024189 -0.052176 0.162802 8 C 0.708202 8.758424 0.084185 -0.026420 0.438316 -0.475460 9 C -0.352651 0.084185 8.093620 0.461602 -0.080012 0.017828 10 H 0.024189 -0.026420 0.461602 0.507332 -0.005095 -0.000664 11 H -0.052176 0.438316 -0.080012 -0.005095 0.562937 0.004466 12 O 0.162802 -0.475460 0.017828 -0.000664 0.004466 8.532372 13 C -0.038817 -0.057276 0.030782 0.000336 0.002220 0.295582 14 C -0.079247 0.115733 0.033937 0.000170 -0.004039 -0.129649 15 H -0.003148 0.000006 0.000108 0.000000 0.000003 0.008164 16 H -0.000112 -0.006358 -0.002497 0.000000 -0.000004 -0.000348 17 H -0.000112 -0.006358 -0.002497 0.000000 -0.000004 -0.000348 18 O -0.293593 -0.029240 -0.003112 -0.000017 -0.000002 -0.040811 19 H -0.093588 -0.024652 0.016526 0.000092 -0.000324 -0.007960 20 H -0.007453 -0.011070 0.037154 -0.000431 0.000102 -0.000640 21 H 0.001495 0.006760 0.012423 -0.000332 0.000035 -0.000016 22 O 0.017267 0.069501 0.331508 -0.008110 0.000002 0.000027 23 H -0.000007 0.000010 -0.001710 0.000038 0.000000 0.000000 24 H -0.000125 0.000781 0.006291 0.000011 -0.000000 0.000000 25 H -0.000125 0.000781 0.006291 0.000011 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000071 0.000027 -0.000000 -0.000000 -0.000000 0.000011 2 C -0.000013 0.000083 -0.000000 -0.000002 -0.000002 0.000084 3 N 0.001669 0.000018 0.000000 0.000000 0.000000 0.000058 4 C 0.005187 0.001711 0.000006 -0.000166 -0.000166 0.015727 5 C -0.060832 -0.009246 -0.000170 0.001060 0.001060 0.085588 6 C -0.010663 -0.130242 -0.000252 0.006606 0.006606 0.152919 7 C -0.038817 -0.079247 -0.003148 -0.000112 -0.000112 -0.293593 8 C -0.057276 0.115733 0.000006 -0.006358 -0.006358 -0.029240 9 C 0.030782 0.033937 0.000108 -0.002497 -0.002497 -0.003112 10 H 0.000336 0.000170 0.000000 0.000000 0.000000 -0.000017 11 H 0.002220 -0.004039 0.000003 -0.000004 -0.000004 -0.000002 12 O 0.295582 -0.129649 0.008164 -0.000348 -0.000348 -0.040811 13 C 4.830225 -0.066213 -0.101942 0.007070 0.007070 0.406899 14 C -0.066213 5.592695 0.481702 0.365929 0.365929 0.030204 15 H -0.101942 0.481702 0.513749 -0.024630 -0.024630 0.001526 16 H 0.007070 0.365929 -0.024630 0.535066 -0.027083 0.000731 17 H 0.007070 0.365929 -0.024630 -0.027083 0.535066 0.000731 18 O 0.406899 0.030204 0.001526 0.000731 0.000731 8.116528 19 H 0.012978 0.000499 0.000039 0.000018 0.000018 -0.010665 20 H 0.001408 0.000017 0.000000 -0.000000 -0.000000 0.000079 21 H -0.000149 -0.000006 0.000000 -0.000000 -0.000000 0.000002 22 O 0.000033 0.000011 -0.000000 -0.000000 -0.000000 0.000003 23 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000125 -0.002838 0.041719 0.033162 0.449014 0.380873 2 C 0.000298 0.006014 -0.054223 0.412443 -0.063834 -0.021608 3 N -0.000638 -0.004804 0.366123 0.010799 0.000749 0.006517 4 C 0.033015 -0.012387 -0.126145 -0.479839 -0.002142 0.004560 5 C -0.041451 0.361171 0.040854 -0.076429 0.001512 -0.007515 6 C 0.455204 -0.043517 0.003615 0.004529 -0.000013 -0.002019 7 C -0.093588 -0.007453 0.001495 0.017267 -0.000007 -0.000125 8 C -0.024652 -0.011070 0.006760 0.069501 0.000010 0.000781 9 C 0.016526 0.037154 0.012423 0.331508 -0.001710 0.006291 10 H 0.000092 -0.000431 -0.000332 -0.008110 0.000038 0.000011 11 H -0.000324 0.000102 0.000035 0.000002 0.000000 -0.000000 12 O -0.007960 -0.000640 -0.000016 0.000027 0.000000 0.000000 13 C 0.012978 0.001408 -0.000149 0.000033 -0.000000 -0.000001 14 C 0.000499 0.000017 -0.000006 0.000011 -0.000000 -0.000000 15 H 0.000039 0.000000 0.000000 -0.000000 0.000000 0.000000 16 H 0.000018 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 17 H 0.000018 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 18 O -0.010665 0.000079 0.000002 0.000003 -0.000000 -0.000000 19 H 0.519156 -0.006350 -0.000077 -0.000010 0.000000 -0.000000 20 H -0.006350 0.599411 0.012882 0.000081 0.000001 0.000015 21 H -0.000077 0.012882 0.459140 0.007213 -0.000370 -0.000058 22 O -0.000010 0.000081 0.007213 8.153728 0.004488 0.000579 23 H 0.000000 0.000001 -0.000370 0.004488 0.501529 -0.021914 24 H -0.000000 0.000015 -0.000058 0.000579 -0.021914 0.549828 25 H -0.000000 0.000015 -0.000058 0.000579 -0.021914 -0.034275 25 1 C 0.380873 2 C -0.021608 3 N 0.006517 4 C 0.004560 5 C -0.007515 6 C -0.002019 7 C -0.000125 8 C 0.000781 9 C 0.006291 10 H 0.000011 11 H -0.000000 12 O 0.000000 13 C -0.000001 14 C -0.000000 15 H 0.000000 16 H -0.000000 17 H -0.000000 18 O -0.000000 19 H -0.000000 20 H 0.000015 21 H -0.000058 22 O 0.000579 23 H -0.021914 24 H -0.034275 25 H 0.549828 Mulliken charges: 1 1 C -0.654164 2 C 0.655884 3 N -0.395630 4 C 0.672594 5 C -0.659521 6 C 0.047970 7 C 0.389762 8 C -0.482639 9 C 0.102277 10 H 0.154118 11 H 0.094963 12 O -0.492530 13 C 0.734517 14 C -0.570025 15 H 0.149468 16 H 0.144720 17 H 0.144720 18 O -0.433653 19 H 0.147747 20 H 0.071140 21 H 0.229171 22 O -0.481568 23 H 0.154562 24 H 0.138059 25 H 0.138059 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.223485 2 C 0.655884 3 N -0.166459 4 C 0.672594 5 C -0.588380 6 C 0.195717 7 C 0.389762 8 C -0.387677 9 C 0.256394 12 O -0.492530 13 C 0.734517 14 C -0.131117 18 O -0.433653 22 O -0.481568 Electronic spatial extent (au): = 4323.2563 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2892 Y= -1.6621 Z= 0.0000 Tot= 1.6871 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.2197 YY= -66.2523 ZZ= -83.7365 XY= -20.9163 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1502 YY= 12.8172 ZZ= -4.6670 XY= -20.9163 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.7840 YYY= -10.2228 ZZZ= 0.0000 XYY= 5.4343 XXY= -1.3090 XXZ= -0.0000 XZZ= -4.2679 YZZ= 2.7402 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4524.5190 YYYY= -1024.9213 ZZZZ= -102.1276 XXXY= 341.9584 XXXZ= -0.0000 YYYX= 654.1453 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -759.4243 XXZZ= -752.1858 YYZZ= -200.4553 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 233.4538 N-N= 8.304276552472D+02 E-N=-3.221721108402D+03 KE= 6.657455453491D+02 Symmetry A' KE= 6.396952903661D+02 Symmetry A" KE= 2.605025498294D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.188950 29.125387 2 O -19.123627 29.126713 3 O -19.102279 29.126874 4 O -14.364840 22.047171 5 O -10.317270 15.958514 6 O -10.288854 15.957669 7 O -10.244796 15.955599 8 O -10.229996 15.954202 9 O -10.187562 15.953245 10 O -10.187515 15.951279 11 O -10.186132 15.953459 12 O -10.182850 15.950858 13 O -10.182719 15.951388 14 O -10.178380 15.951407 15 O -1.123843 2.540584 16 O -1.055610 2.512293 17 O -1.043249 2.836682 18 O -0.956571 2.086279 19 O -0.867628 1.615282 20 O -0.792833 1.686431 21 O -0.764861 1.607770 22 O -0.762914 1.518489 23 O -0.731304 1.627908 24 O -0.670057 1.732616 25 O -0.635724 1.534505 26 O -0.607315 1.869271 27 O -0.575543 1.496439 28 O -0.551615 1.448383 29 O -0.509499 1.845480 30 O -0.504168 1.987290 31 O -0.490695 1.444341 32 O -0.489054 1.677266 33 O -0.468807 1.136685 34 O -0.456294 1.740773 35 O -0.453443 1.370179 36 O -0.442938 1.591456 37 O -0.435157 1.296555 38 O -0.423890 1.190731 39 O -0.422301 1.552668 40 O -0.415137 1.537356 41 O -0.408311 1.622328 42 O -0.406553 1.248377 43 O -0.383071 2.095694 44 O -0.376573 1.523893 45 O -0.361456 1.629276 46 O -0.354379 1.887516 47 O -0.309928 1.837598 48 O -0.289649 2.440020 49 O -0.268945 2.384610 50 O -0.268684 1.127768 51 O -0.227671 1.628219 52 V -0.034320 1.676187 53 V -0.025009 1.276800 54 V -0.014303 0.396704 55 V -0.002907 1.958384 56 V 0.002710 0.354072 57 V 0.015684 0.357556 58 V 0.022771 1.277623 59 V 0.024484 0.318552 60 V 0.036331 0.291168 61 V 0.039143 0.292305 62 V 0.045368 0.284003 63 V 0.047202 0.303092 64 V 0.048515 0.689748 65 V 0.054432 0.270415 66 V 0.060686 0.306304 67 V 0.067287 0.299913 68 V 0.071994 0.419024 69 V 0.081791 0.321141 70 V 0.085403 0.292764 71 V 0.086979 0.462346 72 V 0.091299 0.336956 73 V 0.096065 0.504894 74 V 0.101813 0.511321 75 V 0.117431 0.468750 76 V 0.118587 0.608569 77 V 0.123279 0.710974 78 V 0.129278 0.741666 79 V 0.130236 0.382460 80 V 0.137550 0.367601 81 V 0.138512 0.923176 82 V 0.143590 0.625460 83 V 0.145805 0.826664 84 V 0.152862 0.462968 85 V 0.162055 0.630823 86 V 0.164051 0.738041 87 V 0.167623 0.592897 88 V 0.175125 1.121345 89 V 0.181002 0.742438 90 V 0.186143 0.698229 91 V 0.189586 0.567447 92 V 0.193533 1.098765 93 V 0.201188 0.993055 94 V 0.206311 1.020147 95 V 0.207764 0.596574 96 V 0.208144 0.947167 97 V 0.216697 0.493039 98 V 0.218751 0.779155 99 V 0.222337 1.129597 100 V 0.227438 0.847029 101 V 0.230338 1.017688 102 V 0.237479 0.621266 103 V 0.238119 0.869372 104 V 0.242329 0.912931 105 V 0.252799 1.150380 106 V 0.254906 0.921389 107 V 0.267490 0.837959 108 V 0.273839 0.859902 109 V 0.275925 0.919308 110 V 0.279934 1.114489 111 V 0.282870 0.688704 112 V 0.288819 1.154892 113 V 0.294993 0.926324 114 V 0.295570 0.704762 115 V 0.300765 1.322132 116 V 0.302966 0.729698 117 V 0.306913 0.988232 118 V 0.314284 1.058949 119 V 0.321184 1.197879 120 V 0.323747 0.815189 121 V 0.339571 1.326237 122 V 0.345862 1.141502 123 V 0.354241 0.962836 124 V 0.358537 1.234352 125 V 0.367783 1.025981 126 V 0.372078 1.251784 127 V 0.382708 1.350549 128 V 0.392352 1.543811 129 V 0.407101 0.893266 130 V 0.408902 1.758182 131 V 0.411551 0.864160 132 V 0.434359 1.326178 133 V 0.440005 1.406383 134 V 0.457493 1.311891 135 V 0.464414 1.651638 136 V 0.471929 1.093299 137 V 0.489979 1.407471 138 V 0.493273 1.103142 139 V 0.495468 1.342736 140 V 0.510785 1.446237 141 V 0.514899 1.492212 142 V 0.519547 1.641280 143 V 0.522949 1.284176 144 V 0.525533 1.495373 145 V 0.527309 1.431294 146 V 0.532699 1.357313 147 V 0.533562 1.774737 148 V 0.554627 1.867915 149 V 0.556764 1.427094 150 V 0.566011 1.489567 151 V 0.571822 1.422840 152 V 0.578971 1.603527 153 V 0.596275 1.594900 154 V 0.599930 1.482078 155 V 0.605601 1.411395 156 V 0.613228 1.601253 157 V 0.623825 1.472508 158 V 0.632207 2.149248 159 V 0.632451 1.441027 160 V 0.643531 2.160145 161 V 0.650474 1.939336 162 V 0.661626 1.716089 163 V 0.675524 1.759867 164 V 0.676131 1.453934 165 V 0.684711 1.891889 166 V 0.690099 1.403611 167 V 0.693387 1.720526 168 V 0.703606 1.480267 169 V 0.706780 1.839205 170 V 0.715064 2.213268 171 V 0.725085 1.915119 172 V 0.736233 2.319809 173 V 0.751300 2.050055 174 V 0.758987 1.415172 175 V 0.766996 2.059707 176 V 0.769749 1.891592 177 V 0.772580 1.500257 178 V 0.783586 2.126136 179 V 0.785915 1.522603 180 V 0.795691 1.677001 181 V 0.803361 2.083593 182 V 0.817268 2.017277 183 V 0.829017 1.953061 184 V 0.830317 1.844344 185 V 0.840457 1.836248 186 V 0.846227 1.819160 187 V 0.853153 1.617062 188 V 0.853376 1.950449 189 V 0.871908 1.704295 190 V 0.875009 1.850697 191 V 0.892374 1.842371 192 V 0.898155 1.686050 193 V 0.912311 1.596733 194 V 0.927999 1.684868 195 V 0.941107 1.956862 196 V 0.964222 1.690187 197 V 1.004886 1.835007 198 V 1.005881 2.007213 199 V 1.012812 1.661991 200 V 1.018852 1.977594 201 V 1.026249 1.851906 202 V 1.042780 1.959500 203 V 1.048615 1.728003 204 V 1.054280 2.116648 205 V 1.089651 1.757278 206 V 1.096709 1.897627 207 V 1.096757 1.991727 208 V 1.101098 1.940234 209 V 1.121189 1.958516 210 V 1.124393 1.921971 211 V 1.130845 2.074124 212 V 1.135937 2.290404 213 V 1.147833 2.035143 214 V 1.148195 2.152974 215 V 1.156833 1.969555 216 V 1.159982 2.453290 217 V 1.177896 2.207791 218 V 1.199489 2.129453 219 V 1.202037 2.348867 220 V 1.223733 2.234210 221 V 1.226516 2.289620 222 V 1.242718 2.261077 223 V 1.243906 1.948805 224 V 1.251562 2.272863 225 V 1.277786 2.457689 226 V 1.294254 2.368593 227 V 1.305890 2.083317 228 V 1.309324 2.399872 229 V 1.320590 2.415580 230 V 1.344758 2.143651 231 V 1.349319 2.625050 232 V 1.353376 2.522360 233 V 1.372620 2.545912 234 V 1.380804 2.586822 235 V 1.391390 2.806780 236 V 1.430075 2.617854 237 V 1.434355 2.095345 238 V 1.435817 2.097195 239 V 1.439841 2.819073 240 V 1.458580 2.782860 241 V 1.470355 2.949215 242 V 1.502260 2.285439 243 V 1.509239 2.678042 244 V 1.541342 2.952704 245 V 1.542232 2.391401 246 V 1.563337 2.686768 247 V 1.582748 2.821851 248 V 1.624779 3.277477 249 V 1.633476 2.335841 250 V 1.650238 2.902768 251 V 1.653012 2.403843 252 V 1.661548 3.250030 253 V 1.692455 3.093979 254 V 1.717299 3.097818 255 V 1.722080 2.537359 256 V 1.727954 2.605165 257 V 1.729678 3.291532 258 V 1.741605 2.933495 259 V 1.770672 3.163710 260 V 1.780131 3.212166 261 V 1.781160 2.626444 262 V 1.797368 2.617998 263 V 1.850603 3.283101 264 V 1.859620 3.219977 265 V 1.871543 2.929893 266 V 1.900110 3.474370 267 V 1.908627 2.917233 268 V 1.938034 3.102667 269 V 1.956251 3.477572 270 V 1.967506 3.257351 271 V 1.971567 2.935448 272 V 1.988391 3.107104 273 V 2.002479 3.393486 274 V 2.013339 2.922305 275 V 2.022518 3.308822 276 V 2.045600 3.053612 277 V 2.060025 3.204831 278 V 2.097941 3.444141 279 V 2.159464 3.678811 280 V 2.197070 3.416436 281 V 2.208174 3.581353 282 V 2.218215 3.647358 283 V 2.237233 3.993861 284 V 2.239794 3.437803 285 V 2.243690 3.857399 286 V 2.295288 3.937473 287 V 2.311706 4.083120 288 V 2.340485 4.203574 289 V 2.346516 4.188990 290 V 2.363896 3.225404 291 V 2.379217 4.375274 292 V 2.394317 3.212809 293 V 2.426177 3.902414 294 V 2.476326 3.543431 295 V 2.490122 3.988002 296 V 2.515083 3.994830 297 V 2.524463 4.140321 298 V 2.534128 3.993867 299 V 2.608919 4.408769 300 V 2.621241 3.963943 301 V 2.628814 5.826569 302 V 2.638366 4.515853 303 V 2.642327 4.022983 304 V 2.654144 4.068145 305 V 2.665947 4.136196 306 V 2.679740 4.154849 307 V 2.710954 4.126770 308 V 2.758612 4.242635 309 V 2.764182 4.168146 310 V 2.787491 4.455145 311 V 2.802008 4.443853 312 V 2.803313 6.076722 313 V 2.808346 4.294125 314 V 2.819938 6.150422 315 V 2.832707 4.675584 316 V 2.848001 6.146691 317 V 2.865247 4.633341 318 V 2.872680 6.195362 319 V 2.876311 4.396436 320 V 2.884752 6.104278 321 V 2.905119 6.106898 322 V 2.967949 5.108679 323 V 3.018375 5.405061 324 V 3.043792 4.847751 325 V 3.101510 6.298004 326 V 3.105832 5.398048 327 V 3.124085 5.273960 328 V 3.124192 5.276044 329 V 3.150792 5.381036 330 V 3.162275 5.561323 331 V 3.175881 5.736790 332 V 3.180607 5.659370 333 V 3.190920 5.752437 334 V 3.220589 5.795142 335 V 3.275208 5.135671 336 V 3.285783 5.510892 337 V 3.286885 5.044243 338 V 3.293781 4.968174 339 V 3.301193 5.021027 340 V 3.326198 5.764119 341 V 3.329124 5.697127 342 V 3.353715 6.062497 343 V 3.364448 5.131495 344 V 3.378117 5.170227 345 V 3.391153 5.155877 346 V 3.403414 5.768990 347 V 3.406430 5.201845 348 V 3.416839 5.957224 349 V 3.426833 5.737346 350 V 3.436662 6.257358 351 V 3.450104 5.226224 352 V 3.457697 5.775714 353 V 3.472604 5.732851 354 V 3.476012 5.230158 355 V 3.478836 5.951963 356 V 3.507547 5.437585 357 V 3.513913 6.043988 358 V 3.542294 6.334353 359 V 3.564986 6.645902 360 V 3.574124 5.315094 361 V 3.584054 6.444288 362 V 3.594004 6.290086 363 V 3.594920 5.395172 364 V 3.602512 5.337210 365 V 3.613463 5.369515 366 V 3.617283 6.590724 367 V 3.655457 6.604691 368 V 3.671412 5.444610 369 V 3.744821 6.206739 370 V 3.759375 6.377937 371 V 3.769077 5.549432 372 V 3.770922 6.038736 373 V 3.801329 6.222376 374 V 3.825949 6.235873 375 V 3.845544 6.539084 376 V 3.858423 6.208739 377 V 3.885256 6.415807 378 V 3.911464 6.288797 379 V 3.928786 8.767049 380 V 3.943306 6.408563 381 V 3.954803 6.233406 382 V 3.981849 6.328370 383 V 4.083593 6.461377 384 V 4.109545 6.140414 385 V 4.141499 6.539823 386 V 4.167774 5.940958 387 V 4.186119 6.240506 388 V 4.190189 6.235934 389 V 4.270443 6.626195 390 V 4.272483 6.618128 391 V 4.338700 7.052982 392 V 4.360526 7.091557 393 V 4.399575 7.369892 394 V 4.550540 6.916498 395 V 4.562326 7.317820 396 V 4.767846 7.702988 397 V 4.813416 7.725368 398 V 4.961939 7.585069 399 V 5.007620 11.811560 400 V 5.043591 8.317320 401 V 5.061386 11.802855 402 V 5.062298 9.563516 403 V 5.087207 10.863003 404 V 5.137536 8.796706 405 V 5.267080 10.713542 406 V 5.291343 9.836494 407 V 5.344156 9.384613 408 V 5.440805 10.693813 409 V 5.493361 11.347042 410 V 5.563677 8.789855 411 V 5.735829 8.758089 412 V 5.901422 12.348197 413 V 6.125227 12.154109 414 V 6.148011 12.271307 415 V 6.765463 10.192154 416 V 6.830997 10.212232 417 V 6.893494 10.342871 418 V 6.901451 10.321625 419 V 6.918378 10.309380 420 V 6.982658 10.430042 421 V 7.049804 10.512514 422 V 7.069126 10.462009 423 V 7.121015 10.553004 424 V 7.227826 10.685452 425 V 7.246687 10.680459 426 V 7.284179 10.725138 427 V 7.308705 10.678327 428 V 7.545959 11.083303 429 V 7.569512 11.066310 430 V 23.717968 60.293305 431 V 23.967188 60.361392 432 V 23.977032 60.364528 433 V 24.018963 60.374159 434 V 24.036707 60.385111 435 V 24.074436 60.454573 436 V 24.091543 60.458268 437 V 24.110314 60.419526 438 V 24.156990 60.478032 439 V 24.208748 60.482790 440 V 35.704913 89.034210 441 V 50.004677 123.685746 442 V 50.040408 123.674549 443 V 50.041629 123.682519 Total kinetic energy from orbitals= 6.657455453491D+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: C10H11O3N 4-acetyloxyacetanilide conformer 1 Storage needed: 593752 in NPA, 790528 in NBO ( 104854225 available) GSVD: LWork= 85752 too small for GESVD, short by 134910 words or 134910 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99929 -10.04711 2 C 1 S Val( 2S) 1.11850 -0.28247 3 C 1 S Ryd( 4S) 0.00031 1.04279 4 C 1 S Ryd( 3S) 0.00016 0.64901 5 C 1 S Ryd( 5S) 0.00000 23.35030 6 C 1 px Val( 2p) 1.18037 -0.12427 7 C 1 px Ryd( 4p) 0.00169 0.69477 8 C 1 px Ryd( 3p) 0.00013 0.57498 9 C 1 px Ryd( 5p) 0.00007 2.68799 10 C 1 py Val( 2p) 1.14571 -0.11921 11 C 1 py Ryd( 4p) 0.00149 0.64824 12 C 1 py Ryd( 3p) 0.00011 0.60998 13 C 1 py Ryd( 5p) 0.00003 2.60732 14 C 1 pz Val( 2p) 1.20701 -0.12040 15 C 1 pz Ryd( 4p) 0.00010 0.58728 16 C 1 pz Ryd( 3p) 0.00007 0.52727 17 C 1 pz Ryd( 5p) 0.00001 2.70170 18 C 1 dxy Ryd( 3d) 0.00184 1.76265 19 C 1 dxy Ryd( 4d) 0.00007 3.24816 20 C 1 dxz Ryd( 3d) 0.00109 1.19667 21 C 1 dxz Ryd( 4d) 0.00018 2.86301 22 C 1 dyz Ryd( 3d) 0.00124 1.52828 23 C 1 dyz Ryd( 4d) 0.00010 3.17804 24 C 1 dx2y2 Ryd( 3d) 0.00079 1.47029 25 C 1 dx2y2 Ryd( 4d) 0.00015 3.12305 26 C 1 dz2 Ryd( 3d) 0.00122 1.59695 27 C 1 dz2 Ryd( 4d) 0.00004 3.22906 28 C 2 S Cor( 1S) 1.99944 -10.16629 29 C 2 S Val( 2S) 0.77917 -0.13552 30 C 2 S Ryd( 3S) 0.00401 0.76110 31 C 2 S Ryd( 4S) 0.00013 1.96856 32 C 2 S Ryd( 5S) 0.00004 21.31967 33 C 2 px Val( 2p) 0.85890 -0.03011 34 C 2 px Ryd( 4p) 0.00605 1.23397 35 C 2 px Ryd( 3p) 0.00032 0.46126 36 C 2 px Ryd( 5p) 0.00020 2.49803 37 C 2 py Val( 2p) 0.85408 -0.03347 38 C 2 py Ryd( 4p) 0.01565 1.21084 39 C 2 py Ryd( 3p) 0.00023 0.51843 40 C 2 py Ryd( 5p) 0.00018 2.57687 41 C 2 pz Val( 2p) 0.78562 -0.12546 42 C 2 pz Ryd( 4p) 0.00139 0.76013 43 C 2 pz Ryd( 3p) 0.00049 0.32779 44 C 2 pz Ryd( 5p) 0.00026 2.50710 45 C 2 dxy Ryd( 4d) 0.00171 3.51748 46 C 2 dxy Ryd( 3d) 0.00005 3.31024 47 C 2 dxz Ryd( 4d) 0.00110 2.68108 48 C 2 dxz Ryd( 3d) 0.00008 2.40716 49 C 2 dyz Ryd( 4d) 0.00128 2.80424 50 C 2 dyz Ryd( 3d) 0.00003 2.49559 51 C 2 dx2y2 Ryd( 4d) 0.00166 3.37119 52 C 2 dx2y2 Ryd( 3d) 0.00005 3.11429 53 C 2 dz2 Ryd( 4d) 0.00025 2.87574 54 C 2 dz2 Ryd( 3d) 0.00009 2.70630 55 N 3 S Cor( 1S) 1.99926 -14.19242 56 N 3 S Val( 2S) 1.24601 -0.54682 57 N 3 S Ryd( 4S) 0.00092 1.63993 58 N 3 S Ryd( 3S) 0.00004 1.35922 59 N 3 S Ryd( 5S) 0.00000 34.88259 60 N 3 px Val( 2p) 1.30713 -0.26474 61 N 3 px Ryd( 4p) 0.00218 1.10205 62 N 3 px Ryd( 3p) 0.00068 0.90243 63 N 3 px Ryd( 5p) 0.00007 4.49295 64 N 3 py Val( 2p) 1.36344 -0.25563 65 N 3 py Ryd( 4p) 0.00494 0.93658 66 N 3 py Ryd( 3p) 0.00062 0.78988 67 N 3 py Ryd( 5p) 0.00003 4.48408 68 N 3 pz Val( 2p) 1.67610 -0.27534 69 N 3 pz Ryd( 3p) 0.00259 0.44248 70 N 3 pz Ryd( 4p) 0.00090 0.55543 71 N 3 pz Ryd( 5p) 0.00000 3.85468 72 N 3 dxy Ryd( 3d) 0.00133 1.89645 73 N 3 dxy Ryd( 4d) 0.00011 5.11283 74 N 3 dxz Ryd( 3d) 0.00067 1.34544 75 N 3 dxz Ryd( 4d) 0.00009 4.78936 76 N 3 dyz Ryd( 3d) 0.00043 1.25640 77 N 3 dyz Ryd( 4d) 0.00004 4.68032 78 N 3 dx2y2 Ryd( 3d) 0.00189 1.96066 79 N 3 dx2y2 Ryd( 4d) 0.00027 5.19524 80 N 3 dz2 Ryd( 3d) 0.00208 1.59995 81 N 3 dz2 Ryd( 4d) 0.00002 4.92879 82 C 4 S Cor( 1S) 1.99895 -10.08812 83 C 4 S Val( 2S) 0.83351 -0.13495 84 C 4 S Ryd( 4S) 0.00094 1.14285 85 C 4 S Ryd( 3S) 0.00007 0.86797 86 C 4 S Ryd( 5S) 0.00002 20.98598 87 C 4 px Val( 2p) 0.93896 -0.05160 88 C 4 px Ryd( 4p) 0.00666 1.18499 89 C 4 px Ryd( 3p) 0.00009 0.89001 90 C 4 px Ryd( 5p) 0.00011 3.35220 91 C 4 py Val( 2p) 1.04566 -0.06658 92 C 4 py Ryd( 4p) 0.00556 1.26881 93 C 4 py Ryd( 3p) 0.00011 0.74348 94 C 4 py Ryd( 5p) 0.00018 3.16925 95 C 4 pz Val( 2p) 1.01609 -0.12441 96 C 4 pz Ryd( 4p) 0.00113 0.58344 97 C 4 pz Ryd( 3p) 0.00044 0.48917 98 C 4 pz Ryd( 5p) 0.00001 2.67940 99 C 4 dxy Ryd( 3d) 0.00088 2.74190 100 C 4 dxy Ryd( 4d) 0.00070 3.21802 101 C 4 dxz Ryd( 4d) 0.00073 2.41838 102 C 4 dxz Ryd( 3d) 0.00011 2.12383 103 C 4 dyz Ryd( 4d) 0.00055 2.39519 104 C 4 dyz Ryd( 3d) 0.00007 2.15261 105 C 4 dx2y2 Ryd( 3d) 0.00054 2.84716 106 C 4 dx2y2 Ryd( 4d) 0.00084 3.35668 107 C 4 dz2 Ryd( 4d) 0.00063 2.75270 108 C 4 dz2 Ryd( 3d) 0.00040 2.74968 109 C 5 S Cor( 1S) 1.99908 -10.04011 110 C 5 S Val( 2S) 0.93531 -0.17240 111 C 5 S Ryd( 3S) 0.00118 1.47976 112 C 5 S Ryd( 4S) 0.00009 1.63690 113 C 5 S Ryd( 5S) 0.00002 20.42331 114 C 5 px Val( 2p) 1.05691 -0.06103 115 C 5 px Ryd( 4p) 0.00363 1.01238 116 C 5 px Ryd( 3p) 0.00037 0.64713 117 C 5 px Ryd( 5p) 0.00016 3.34137 118 C 5 py Val( 2p) 1.16346 -0.07128 119 C 5 py Ryd( 4p) 0.00521 1.24668 120 C 5 py Ryd( 3p) 0.00021 0.46471 121 C 5 py Ryd( 5p) 0.00008 3.47389 122 C 5 pz Val( 2p) 1.04283 -0.12425 123 C 5 pz Ryd( 4p) 0.00090 0.54126 124 C 5 pz Ryd( 3p) 0.00049 0.35333 125 C 5 pz Ryd( 5p) 0.00002 2.74977 126 C 5 dxy Ryd( 3d) 0.00079 2.15051 127 C 5 dxy Ryd( 4d) 0.00030 3.66602 128 C 5 dxz Ryd( 3d) 0.00032 1.34681 129 C 5 dxz Ryd( 4d) 0.00015 3.15563 130 C 5 dyz Ryd( 3d) 0.00040 1.22797 131 C 5 dyz Ryd( 4d) 0.00005 3.05144 132 C 5 dx2y2 Ryd( 3d) 0.00072 2.21657 133 C 5 dx2y2 Ryd( 4d) 0.00082 3.71045 134 C 5 dz2 Ryd( 3d) 0.00156 1.87349 135 C 5 dz2 Ryd( 4d) 0.00004 3.42653 136 C 6 S Cor( 1S) 1.99903 -10.03355 137 C 6 S Val( 2S) 0.95064 -0.16913 138 C 6 S Ryd( 3S) 0.00149 1.30110 139 C 6 S Ryd( 4S) 0.00006 2.47510 140 C 6 S Ryd( 5S) 0.00001 19.84326 141 C 6 px Val( 2p) 1.17217 -0.06745 142 C 6 px Ryd( 4p) 0.00451 1.30401 143 C 6 px Ryd( 3p) 0.00027 0.67098 144 C 6 px Ryd( 5p) 0.00010 3.38392 145 C 6 py Val( 2p) 1.09384 -0.06094 146 C 6 py Ryd( 4p) 0.00487 1.07797 147 C 6 py Ryd( 3p) 0.00029 0.74129 148 C 6 py Ryd( 5p) 0.00013 3.28721 149 C 6 pz Val( 2p) 1.00525 -0.11648 150 C 6 pz Ryd( 4p) 0.00099 0.54487 151 C 6 pz Ryd( 3p) 0.00054 0.35193 152 C 6 pz Ryd( 5p) 0.00002 2.75735 153 C 6 dxy Ryd( 3d) 0.00082 2.19793 154 C 6 dxy Ryd( 4d) 0.00056 3.65056 155 C 6 dxz Ryd( 3d) 0.00045 1.33900 156 C 6 dxz Ryd( 4d) 0.00010 2.99806 157 C 6 dyz Ryd( 3d) 0.00046 1.40451 158 C 6 dyz Ryd( 4d) 0.00006 3.05637 159 C 6 dx2y2 Ryd( 3d) 0.00107 2.21057 160 C 6 dx2y2 Ryd( 4d) 0.00040 3.62034 161 C 6 dz2 Ryd( 3d) 0.00149 1.90092 162 C 6 dz2 Ryd( 4d) 0.00006 3.34360 163 C 7 S Cor( 1S) 1.99868 -10.11243 164 C 7 S Val( 2S) 0.82994 -0.14589 165 C 7 S Ryd( 3S) 0.00076 1.34283 166 C 7 S Ryd( 4S) 0.00010 3.84077 167 C 7 S Ryd( 5S) 0.00001 17.90358 168 C 7 px Val( 2p) 0.84903 -0.05406 169 C 7 px Ryd( 4p) 0.00559 1.23974 170 C 7 px Ryd( 3p) 0.00016 1.00250 171 C 7 px Ryd( 5p) 0.00013 3.05878 172 C 7 py Val( 2p) 0.98358 -0.05582 173 C 7 py Ryd( 4p) 0.00692 1.25612 174 C 7 py Ryd( 3p) 0.00023 0.87810 175 C 7 py Ryd( 5p) 0.00017 2.89028 176 C 7 pz Val( 2p) 1.03630 -0.13003 177 C 7 pz Ryd( 3p) 0.00083 0.62099 178 C 7 pz Ryd( 4p) 0.00012 0.72480 179 C 7 pz Ryd( 5p) 0.00011 2.41874 180 C 7 dxy Ryd( 3d) 0.00134 2.44564 181 C 7 dxy Ryd( 4d) 0.00075 3.54144 182 C 7 dxz Ryd( 3d) 0.00094 1.89219 183 C 7 dxz Ryd( 4d) 0.00010 2.48832 184 C 7 dyz Ryd( 3d) 0.00044 1.89077 185 C 7 dyz Ryd( 4d) 0.00020 2.58494 186 C 7 dx2y2 Ryd( 3d) 0.00112 2.49427 187 C 7 dx2y2 Ryd( 4d) 0.00064 3.46175 188 C 7 dz2 Ryd( 3d) 0.00092 2.28191 189 C 7 dz2 Ryd( 4d) 0.00040 2.88702 190 C 8 S Cor( 1S) 1.99906 -10.03468 191 C 8 S Val( 2S) 0.94628 -0.17074 192 C 8 S Ryd( 3S) 0.00131 1.39682 193 C 8 S Ryd( 4S) 0.00008 2.53027 194 C 8 S Ryd( 5S) 0.00001 19.63430 195 C 8 px Val( 2p) 1.05905 -0.05713 196 C 8 px Ryd( 4p) 0.00438 1.02576 197 C 8 px Ryd( 3p) 0.00029 0.72976 198 C 8 px Ryd( 5p) 0.00017 3.20834 199 C 8 py Val( 2p) 1.17945 -0.06837 200 C 8 py Ryd( 4p) 0.00563 1.26945 201 C 8 py Ryd( 3p) 0.00021 0.50122 202 C 8 py Ryd( 5p) 0.00008 3.34843 203 C 8 pz Val( 2p) 1.00674 -0.11697 204 C 8 pz Ryd( 4p) 0.00093 0.54715 205 C 8 pz Ryd( 3p) 0.00041 0.37492 206 C 8 pz Ryd( 5p) 0.00003 2.72383 207 C 8 dxy Ryd( 3d) 0.00088 2.22409 208 C 8 dxy Ryd( 4d) 0.00028 3.64631 209 C 8 dxz Ryd( 3d) 0.00029 1.38481 210 C 8 dxz Ryd( 4d) 0.00014 3.11643 211 C 8 dyz Ryd( 3d) 0.00051 1.27334 212 C 8 dyz Ryd( 4d) 0.00004 3.01536 213 C 8 dx2y2 Ryd( 3d) 0.00072 2.18709 214 C 8 dx2y2 Ryd( 4d) 0.00078 3.66584 215 C 8 dz2 Ryd( 3d) 0.00160 1.89256 216 C 8 dz2 Ryd( 4d) 0.00006 3.39011 217 C 9 S Cor( 1S) 1.99905 -10.02963 218 C 9 S Val( 2S) 0.94484 -0.16306 219 C 9 S Ryd( 3S) 0.00128 1.48333 220 C 9 S Ryd( 4S) 0.00005 4.08039 221 C 9 S Ryd( 5S) 0.00001 17.96828 222 C 9 px Val( 2p) 1.17120 -0.06113 223 C 9 px Ryd( 4p) 0.00439 1.32007 224 C 9 px Ryd( 3p) 0.00028 0.66648 225 C 9 px Ryd( 5p) 0.00011 3.43751 226 C 9 py Val( 2p) 1.07904 -0.05048 227 C 9 py Ryd( 4p) 0.00458 1.08683 228 C 9 py Ryd( 3p) 0.00034 0.71346 229 C 9 py Ryd( 5p) 0.00013 3.32007 230 C 9 pz Val( 2p) 1.00425 -0.11201 231 C 9 pz Ryd( 4p) 0.00113 0.54408 232 C 9 pz Ryd( 3p) 0.00071 0.37695 233 C 9 pz Ryd( 5p) 0.00001 2.77045 234 C 9 dxy Ryd( 3d) 0.00074 2.22361 235 C 9 dxy Ryd( 4d) 0.00056 3.65198 236 C 9 dxz Ryd( 3d) 0.00044 1.34534 237 C 9 dxz Ryd( 4d) 0.00008 3.00563 238 C 9 dyz Ryd( 3d) 0.00033 1.41374 239 C 9 dyz Ryd( 4d) 0.00008 3.07023 240 C 9 dx2y2 Ryd( 3d) 0.00108 2.19721 241 C 9 dx2y2 Ryd( 4d) 0.00044 3.65430 242 C 9 dz2 Ryd( 3d) 0.00146 1.92852 243 C 9 dz2 Ryd( 4d) 0.00005 3.35705 244 H 10 S Val( 1S) 0.74696 0.07968 245 H 10 S Ryd( 3S) 0.00088 1.57334 246 H 10 S Ryd( 2S) 0.00013 1.50604 247 H 10 px Ryd( 2p) 0.00035 2.89509 248 H 10 py Ryd( 2p) 0.00009 2.74312 249 H 10 pz Ryd( 2p) 0.00018 1.97968 250 H 11 S Val( 1S) 0.77882 0.04397 251 H 11 S Ryd( 2S) 0.00075 1.39310 252 H 11 S Ryd( 3S) 0.00012 1.64105 253 H 11 px Ryd( 2p) 0.00005 2.61406 254 H 11 py Ryd( 2p) 0.00039 2.92148 255 H 11 pz Ryd( 2p) 0.00021 1.93204 256 O 12 S Cor( 1S) 1.99967 -18.98396 257 O 12 S Val( 2S) 1.59252 -0.89378 258 O 12 S Ryd( 4S) 0.00097 1.98256 259 O 12 S Ryd( 3S) 0.00008 1.21081 260 O 12 S Ryd( 5S) 0.00000 49.38646 261 O 12 px Val( 2p) 1.41485 -0.35116 262 O 12 px Ryd( 4p) 0.00229 1.21497 263 O 12 px Ryd( 3p) 0.00046 1.16181 264 O 12 px Ryd( 5p) 0.00011 5.01084 265 O 12 py Val( 2p) 1.76014 -0.36182 266 O 12 py Ryd( 3p) 0.00613 0.64012 267 O 12 py Ryd( 4p) 0.00052 0.99546 268 O 12 py Ryd( 5p) 0.00006 5.08806 269 O 12 pz Val( 2p) 1.76653 -0.34543 270 O 12 pz Ryd( 3p) 0.00186 0.49883 271 O 12 pz Ryd( 4p) 0.00056 0.82477 272 O 12 pz Ryd( 5p) 0.00000 4.91022 273 O 12 dxy Ryd( 3d) 0.00125 2.77255 274 O 12 dxy Ryd( 4d) 0.00006 7.41306 275 O 12 dxz Ryd( 3d) 0.00074 2.08341 276 O 12 dxz Ryd( 4d) 0.00004 6.86309 277 O 12 dyz Ryd( 3d) 0.00121 2.02572 278 O 12 dyz Ryd( 4d) 0.00002 6.69553 279 O 12 dx2y2 Ryd( 3d) 0.00089 2.75900 280 O 12 dx2y2 Ryd( 4d) 0.00006 7.38877 281 O 12 dz2 Ryd( 3d) 0.00063 2.41083 282 O 12 dz2 Ryd( 4d) 0.00001 6.97319 283 C 13 S Cor( 1S) 1.99944 -10.20256 284 C 13 S Val( 2S) 0.77674 -0.15560 285 C 13 S Ryd( 3S) 0.00358 0.80086 286 C 13 S Ryd( 4S) 0.00009 4.64892 287 C 13 S Ryd( 5S) 0.00004 18.79079 288 C 13 px Val( 2p) 0.75679 -0.03614 289 C 13 px Ryd( 4p) 0.00667 1.28303 290 C 13 px Ryd( 3p) 0.00038 0.51543 291 C 13 px Ryd( 5p) 0.00017 2.30503 292 C 13 py Val( 2p) 0.85214 -0.03426 293 C 13 py Ryd( 4p) 0.01677 1.27400 294 C 13 py Ryd( 3p) 0.00030 0.58268 295 C 13 py Ryd( 5p) 0.00015 2.29199 296 C 13 pz Val( 2p) 0.75191 -0.13931 297 C 13 pz Ryd( 4p) 0.00116 0.81197 298 C 13 pz Ryd( 3p) 0.00027 0.42579 299 C 13 pz Ryd( 5p) 0.00032 2.30353 300 C 13 dxy Ryd( 3d) 0.00224 3.18772 301 C 13 dxy Ryd( 4d) 0.00012 3.28911 302 C 13 dxz Ryd( 4d) 0.00169 2.42670 303 C 13 dxz Ryd( 3d) 0.00026 2.40567 304 C 13 dyz Ryd( 4d) 0.00146 2.62606 305 C 13 dyz Ryd( 3d) 0.00003 2.54445 306 C 13 dx2y2 Ryd( 4d) 0.00239 3.18334 307 C 13 dx2y2 Ryd( 3d) 0.00009 3.15313 308 C 13 dz2 Ryd( 3d) 0.00034 2.67646 309 C 13 dz2 Ryd( 4d) 0.00011 2.84058 310 C 14 S Cor( 1S) 1.99927 -10.04869 311 C 14 S Val( 2S) 1.12079 -0.28380 312 C 14 S Ryd( 4S) 0.00046 1.09618 313 C 14 S Ryd( 3S) 0.00011 0.68462 314 C 14 S Ryd( 5S) 0.00000 23.31184 315 C 14 px Val( 2p) 1.17514 -0.12060 316 C 14 px Ryd( 3p) 0.00177 0.73859 317 C 14 px Ryd( 4p) 0.00008 0.95070 318 C 14 px Ryd( 5p) 0.00008 2.32154 319 C 14 py Val( 2p) 1.13723 -0.12351 320 C 14 py Ryd( 3p) 0.00149 0.66778 321 C 14 py Ryd( 4p) 0.00012 0.97599 322 C 14 py Ryd( 5p) 0.00003 2.24118 323 C 14 pz Val( 2p) 1.21937 -0.12392 324 C 14 pz Ryd( 3p) 0.00031 0.59506 325 C 14 pz Ryd( 4p) 0.00003 0.85162 326 C 14 pz Ryd( 5p) 0.00002 2.34896 327 C 14 dxy Ryd( 3d) 0.00227 1.73390 328 C 14 dxy Ryd( 4d) 0.00010 3.19090 329 C 14 dxz Ryd( 3d) 0.00092 1.23593 330 C 14 dxz Ryd( 4d) 0.00009 2.87446 331 C 14 dyz Ryd( 3d) 0.00098 1.51964 332 C 14 dyz Ryd( 4d) 0.00012 3.13186 333 C 14 dx2y2 Ryd( 3d) 0.00079 1.52692 334 C 14 dx2y2 Ryd( 4d) 0.00017 3.13070 335 C 14 dz2 Ryd( 3d) 0.00131 1.60142 336 C 14 dz2 Ryd( 4d) 0.00004 3.19233 337 H 15 S Val( 1S) 0.77487 0.02618 338 H 15 S Ryd( 2S) 0.00060 0.74139 339 H 15 S Ryd( 3S) 0.00011 2.01122 340 H 15 px Ryd( 2p) 0.00024 2.80243 341 H 15 py Ryd( 2p) 0.00013 2.06640 342 H 15 pz Ryd( 2p) 0.00011 1.88868 343 H 16 S Val( 1S) 0.77052 0.01508 344 H 16 S Ryd( 2S) 0.00069 0.71452 345 H 16 S Ryd( 3S) 0.00014 2.03129 346 H 16 px Ryd( 2p) 0.00013 1.99408 347 H 16 py Ryd( 2p) 0.00014 2.23599 348 H 16 pz Ryd( 2p) 0.00019 2.48484 349 H 17 S Val( 1S) 0.77052 0.01508 350 H 17 S Ryd( 2S) 0.00069 0.71452 351 H 17 S Ryd( 3S) 0.00014 2.03129 352 H 17 px Ryd( 2p) 0.00013 1.99408 353 H 17 py Ryd( 2p) 0.00014 2.23599 354 H 17 pz Ryd( 2p) 0.00019 2.48484 355 O 18 S Cor( 1S) 1.99972 -18.85201 356 O 18 S Val( 2S) 1.69868 -0.90679 357 O 18 S Ryd( 4S) 0.00047 1.68780 358 O 18 S Ryd( 3S) 0.00010 1.27355 359 O 18 S Ryd( 5S) 0.00000 49.54466 360 O 18 px Val( 2p) 1.81191 -0.28077 361 O 18 px Ryd( 3p) 0.00208 0.82552 362 O 18 px Ryd( 4p) 0.00012 1.01901 363 O 18 px Ryd( 5p) 0.00002 5.16924 364 O 18 py Val( 2p) 1.61290 -0.31502 365 O 18 py Ryd( 3p) 0.00113 0.75932 366 O 18 py Ryd( 4p) 0.00018 1.20582 367 O 18 py Ryd( 5p) 0.00012 5.52690 368 O 18 pz Val( 2p) 1.44724 -0.26585 369 O 18 pz Ryd( 3p) 0.00147 0.56602 370 O 18 pz Ryd( 4p) 0.00011 0.90127 371 O 18 pz Ryd( 5p) 0.00001 4.97021 372 O 18 dxy Ryd( 3d) 0.00691 1.87275 373 O 18 dxy Ryd( 4d) 0.00008 6.98297 374 O 18 dxz Ryd( 3d) 0.00076 1.49606 375 O 18 dxz Ryd( 4d) 0.00000 6.74760 376 O 18 dyz Ryd( 3d) 0.00550 1.57583 377 O 18 dyz Ryd( 4d) 0.00005 6.85441 378 O 18 dx2y2 Ryd( 3d) 0.00664 1.95292 379 O 18 dx2y2 Ryd( 4d) 0.00005 7.00152 380 O 18 dz2 Ryd( 3d) 0.00232 1.71572 381 O 18 dz2 Ryd( 4d) 0.00001 6.86275 382 H 19 S Val( 1S) 0.74849 0.07150 383 H 19 S Ryd( 2S) 0.00086 1.43028 384 H 19 S Ryd( 3S) 0.00015 1.59469 385 H 19 px Ryd( 2p) 0.00033 2.88562 386 H 19 py Ryd( 2p) 0.00011 2.71493 387 H 19 pz Ryd( 2p) 0.00020 1.95676 388 H 20 S Val( 1S) 0.79804 0.02392 389 H 20 S Ryd( 2S) 0.00068 1.40135 390 H 20 S Ryd( 3S) 0.00013 1.66844 391 H 20 px Ryd( 2p) 0.00004 2.62574 392 H 20 py Ryd( 2p) 0.00042 2.90707 393 H 20 pz Ryd( 2p) 0.00022 1.93283 394 H 21 S Val( 1S) 0.61020 0.05124 395 H 21 S Ryd( 2S) 0.00106 0.92134 396 H 21 S Ryd( 3S) 0.00021 2.06081 397 H 21 px Ryd( 2p) 0.00014 2.56055 398 H 21 py Ryd( 2p) 0.00032 2.93192 399 H 21 pz Ryd( 2p) 0.00066 1.90733 400 O 22 S Cor( 1S) 1.99974 -18.83612 401 O 22 S Val( 2S) 1.69660 -0.88220 402 O 22 S Ryd( 4S) 0.00045 1.77895 403 O 22 S Ryd( 3S) 0.00013 1.35192 404 O 22 S Ryd( 5S) 0.00000 49.44497 405 O 22 px Val( 2p) 1.83441 -0.26134 406 O 22 px Ryd( 3p) 0.00221 0.80610 407 O 22 px Ryd( 4p) 0.00014 1.08348 408 O 22 px Ryd( 5p) 0.00002 5.21067 409 O 22 py Val( 2p) 1.59777 -0.29190 410 O 22 py Ryd( 3p) 0.00106 0.70000 411 O 22 py Ryd( 4p) 0.00014 1.18911 412 O 22 py Ryd( 5p) 0.00007 5.57313 413 O 22 pz Val( 2p) 1.46907 -0.24692 414 O 22 pz Ryd( 3p) 0.00193 0.52135 415 O 22 pz Ryd( 4p) 0.00018 0.94520 416 O 22 pz Ryd( 5p) 0.00001 5.00854 417 O 22 dxy Ryd( 3d) 0.00601 1.93140 418 O 22 dxy Ryd( 4d) 0.00006 7.01381 419 O 22 dxz Ryd( 3d) 0.00062 1.51620 420 O 22 dxz Ryd( 4d) 0.00000 6.76410 421 O 22 dyz Ryd( 3d) 0.00516 1.61444 422 O 22 dyz Ryd( 4d) 0.00004 6.87633 423 O 22 dx2y2 Ryd( 3d) 0.00609 1.96836 424 O 22 dx2y2 Ryd( 4d) 0.00004 7.02190 425 O 22 dz2 Ryd( 3d) 0.00215 1.74020 426 O 22 dz2 Ryd( 4d) 0.00001 6.88731 427 H 23 S Val( 1S) 0.76565 0.03307 428 H 23 S Ryd( 2S) 0.00084 0.85389 429 H 23 S Ryd( 3S) 0.00010 1.89761 430 H 23 px Ryd( 2p) 0.00021 2.77203 431 H 23 py Ryd( 2p) 0.00014 2.09506 432 H 23 pz Ryd( 2p) 0.00012 1.88908 433 H 24 S Val( 1S) 0.78294 0.00750 434 H 24 S Ryd( 2S) 0.00080 0.63581 435 H 24 S Ryd( 3S) 0.00014 2.09920 436 H 24 px Ryd( 2p) 0.00011 1.96759 437 H 24 py Ryd( 2p) 0.00014 2.24081 438 H 24 pz Ryd( 2p) 0.00018 2.48018 439 H 25 S Val( 1S) 0.78294 0.00750 440 H 25 S Ryd( 2S) 0.00080 0.63581 441 H 25 S Ryd( 3S) 0.00014 2.09920 442 H 25 px Ryd( 2p) 0.00011 1.96759 443 H 25 py Ryd( 2p) 0.00014 2.24081 444 H 25 pz Ryd( 2p) 0.00018 2.48018 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 7 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom N 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom H 10 Population inversion found on atom O 12 Population inversion found on atom C 13 Population inversion found on atom C 14 Population inversion found on atom O 18 Population inversion found on atom O 22 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.66177 1.99929 4.65159 0.01089 6.66177 C 2 0.68754 1.99944 3.27777 0.03524 5.31246 N 3 -0.61184 1.99926 5.59267 0.01991 7.61184 C 4 0.14608 1.99895 3.83421 0.02076 5.85392 C 5 -0.21508 1.99908 4.19851 0.01749 6.21508 C 6 -0.23970 1.99903 4.22191 0.01876 6.23970 C 7 0.28051 1.99868 3.69884 0.02197 5.71949 C 8 -0.20938 1.99906 4.19151 0.01881 6.20938 C 9 -0.21669 1.99905 4.19934 0.01830 6.21669 H 10 0.25141 0.00000 0.74696 0.00163 0.74859 H 11 0.21966 0.00000 0.77882 0.00152 0.78034 O 12 -0.55169 1.99967 6.53404 0.01797 8.55169 C 13 0.82436 1.99944 3.13758 0.03863 5.17564 C 14 -0.66310 1.99927 4.65254 0.01129 6.66310 H 15 0.22394 0.00000 0.77487 0.00119 0.77606 H 16 0.22820 0.00000 0.77052 0.00128 0.77180 H 17 0.22820 0.00000 0.77052 0.00128 0.77180 O 18 -0.59858 1.99972 6.57072 0.02813 8.59858 H 19 0.24987 0.00000 0.74849 0.00164 0.75013 H 20 0.20048 0.00000 0.79804 0.00148 0.79952 H 21 0.38740 0.00000 0.61020 0.00240 0.61260 O 22 -0.62412 1.99974 6.59785 0.02652 8.62412 H 23 0.23293 0.00000 0.76565 0.00142 0.76707 H 24 0.21568 0.00000 0.78294 0.00138 0.78432 H 25 0.21568 0.00000 0.78294 0.00138 0.78432 ======================================================================= * Total * -0.00000 27.98969 73.68903 0.32128 102.00000 Natural Population -------------------------------------------------------- Core 27.98969 ( 99.9632% of 28) Valence 73.68903 ( 99.5798% of 74) Natural Minimal Basis 101.67872 ( 99.6850% of 102) Natural Rydberg Basis 0.32128 ( 0.3150% of 102) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.53)3d( 0.01) C 2 [core]2S( 0.78)2p( 2.50)4p( 0.02)4d( 0.01) N 3 [core]2S( 1.25)2p( 4.35)3d( 0.01)4p( 0.01) C 4 [core]2S( 0.83)2p( 3.00)4p( 0.01) C 5 [core]2S( 0.94)2p( 3.26)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.27)4p( 0.01) C 7 [core]2S( 0.83)2p( 2.87)4p( 0.01) C 8 [core]2S( 0.95)2p( 3.25)4p( 0.01) C 9 [core]2S( 0.94)2p( 3.25)4p( 0.01) H 10 1S( 0.75) H 11 1S( 0.78) O 12 [core]2S( 1.59)2p( 4.94)3p( 0.01) C 13 [core]2S( 0.78)2p( 2.36)4p( 0.02)4d( 0.01) C 14 [core]2S( 1.12)2p( 3.53)3d( 0.01) H 15 1S( 0.77) H 16 1S( 0.77) H 17 1S( 0.77) O 18 [core]2S( 1.70)2p( 4.87)3d( 0.02) H 19 1S( 0.75) H 20 1S( 0.80) H 21 1S( 0.61) O 22 [core]2S( 1.70)2p( 4.90)3p( 0.01)3d( 0.02) H 23 1S( 0.77) H 24 1S( 0.78) H 25 1S( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 96.14977 5.85023 14 30 0 7 8 7 1.14 2(2) 1.90 96.77692 5.22308 14 29 0 8 9 7 0.45 3(3) 1.90 96.77692 5.22308 14 29 0 8 9 7 0.45 4(1) 1.80 97.44941 4.55059 14 28 0 9 4 6 0.67 5(2) 1.80 97.85891 4.14109 14 29 0 8 3 6 0.45 6(3) 1.80 97.85891 4.14109 14 29 0 8 3 6 0.45 7(1) 1.70 97.79627 4.20373 14 28 0 9 3 6 0.45 8(2) 1.70 97.79627 4.20373 14 28 0 9 3 6 0.45 9(1) 1.60 99.54839 2.45161 14 30 0 7 0 6 0.45 10(2) 1.60 99.57203 2.42797 14 30 0 7 0 6 0.44 11(3) 1.60 98.99149 3.00851 14 29 0 8 1 6 0.38 12(4) 1.60 99.57203 2.42797 14 30 0 7 0 6 0.44 13(5) 1.60 99.54839 2.45161 14 30 0 7 0 6 0.45 14(6) 1.60 98.99149 3.00851 14 29 0 8 1 6 0.38 15(7) 1.60 99.57203 2.42797 14 30 0 7 0 6 0.44 16(8) 1.60 99.54839 2.45161 14 30 0 7 0 6 0.45 17(9) 1.60 98.99149 3.00851 14 29 0 8 1 6 0.38 18(1) 1.50 99.57203 2.42797 14 30 0 7 0 6 0.44 19(2) 1.50 99.54839 2.45161 14 30 0 7 0 6 0.45 20(3) 1.50 98.99149 3.00851 14 29 0 8 1 6 0.38 21(4) 1.50 99.57203 2.42797 14 30 0 7 0 6 0.44 22(5) 1.50 99.54839 2.45161 14 30 0 7 0 6 0.45 23(6) 1.50 98.99149 3.00851 14 29 0 8 1 6 0.38 24(7) 1.50 99.57203 2.42797 14 30 0 7 0 6 0.44 25(8) 1.50 99.54839 2.45161 14 30 0 7 0 6 0.45 26(9) 1.50 98.99149 3.00851 14 29 0 8 1 6 0.38 27(1) 1.60 99.57203 2.42797 14 30 0 7 0 6 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 7 -------------------------------------------------------- Core 27.98968 ( 99.963% of 28) Valence Lewis 71.58235 ( 96.733% of 74) ================== ============================ Total Lewis 99.57203 ( 97.620% of 102) ----------------------------------------------------- Valence non-Lewis 2.22518 ( 2.182% of 102) Rydberg non-Lewis 0.20279 ( 0.199% of 102) ================== ============================ Total non-Lewis 2.42797 ( 2.380% of 102) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98448) BD ( 1) C 1 - C 2 ( 50.65%) 0.7117* C 1 s( 27.47%)p 2.63( 72.38%)d 0.01( 0.15%) 0.0003 0.5240 -0.0055 -0.0072 0.0005 -0.5560 0.0034 0.0075 0.0003 0.6438 -0.0096 -0.0073 0.0006 -0.0000 -0.0000 0.0000 -0.0000 -0.0347 0.0013 0.0000 -0.0000 0.0000 0.0000 -0.0011 -0.0019 -0.0181 -0.0007 ( 49.35%) 0.7025* C 2 s( 35.85%)p 1.79( 64.12%)d 0.00( 0.03%) -0.0001 0.5982 0.0259 0.0006 0.0016 0.5314 -0.0002 -0.0029 0.0035 -0.5984 -0.0247 0.0094 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0167 0.0041 0.0000 0.0000 0.0000 0.0000 -0.0060 -0.0003 -0.0036 0.0017 2. (1.98796) BD ( 1) C 1 - H 23 ( 61.57%) 0.7847* C 1 s( 24.71%)p 3.04( 75.21%)d 0.00( 0.08%) -0.0000 0.4971 0.0001 0.0045 0.0004 0.8140 0.0020 0.0059 -0.0012 0.2989 0.0129 -0.0019 0.0008 -0.0000 -0.0000 0.0000 -0.0000 0.0160 0.0060 0.0000 -0.0000 0.0000 0.0000 0.0136 0.0049 -0.0159 -0.0020 ( 38.43%) 0.6199* H 23 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0001 0.0004 -0.0138 -0.0069 0.0000 3. (1.97771) BD ( 1) C 1 - H 24 ( 60.58%) 0.7783* C 1 s( 23.89%)p 3.18( 76.00%)d 0.00( 0.11%) 0.0001 -0.4888 -0.0015 -0.0014 0.0004 0.1158 0.0144 -0.0032 0.0010 0.4971 -0.0053 0.0024 -0.0010 -0.7066 -0.0017 -0.0011 -0.0013 -0.0057 -0.0007 0.0148 -0.0032 0.0221 0.0051 0.0068 0.0012 -0.0150 -0.0032 ( 39.42%) 0.6279* H 24 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0008 -0.0001 -0.0014 -0.0080 0.0121 4. (1.97771) BD ( 1) C 1 - H 25 ( 60.58%) 0.7783* C 1 s( 23.89%)p 3.18( 76.00%)d 0.00( 0.11%) 0.0001 -0.4888 -0.0015 -0.0014 0.0004 0.1158 0.0144 -0.0032 0.0010 0.4971 -0.0053 0.0024 -0.0010 0.7066 0.0017 0.0011 0.0013 -0.0057 -0.0007 -0.0148 0.0032 -0.0221 -0.0051 0.0068 0.0012 -0.0150 -0.0032 ( 39.42%) 0.6279* H 25 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0008 -0.0001 -0.0014 -0.0080 -0.0121 5. (1.99072) BD ( 1) C 2 - N 3 ( 36.56%) 0.6046* C 2 s( 30.94%)p 2.23( 68.96%)d 0.00( 0.10%) 0.0001 0.5562 -0.0043 0.0034 -0.0008 -0.8129 0.0221 0.0022 -0.0057 -0.1673 0.0147 -0.0016 0.0004 0.0000 0.0000 0.0000 0.0000 0.0135 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0250 -0.0045 -0.0116 0.0054 ( 63.44%) 0.7965* N 3 s( 36.85%)p 1.71( 63.01%)d 0.00( 0.13%) -0.0000 0.6071 0.0031 0.0005 0.0001 0.7572 -0.0060 -0.0034 -0.0011 0.2381 0.0084 0.0028 0.0012 0.0000 0.0000 0.0000 0.0000 0.0181 0.0012 0.0000 0.0000 0.0000 0.0000 0.0219 0.0028 -0.0229 0.0013 6. (1.99425) BD ( 1) C 2 - O 22 ( 35.28%) 0.5940* C 2 s( 33.22%)p 2.01( 66.68%)d 0.00( 0.10%) 0.0000 0.5754 -0.0333 -0.0042 -0.0023 0.2312 -0.0227 -0.0023 -0.0033 0.7810 -0.0523 -0.0070 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0131 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0238 0.0047 -0.0133 0.0055 ( 64.72%) 0.8045* O 22 s( 41.14%)p 1.42( 58.35%)d 0.01( 0.51%) 0.0000 0.6413 0.0102 -0.0034 -0.0001 -0.2444 0.0029 -0.0009 0.0006 -0.7235 0.0173 -0.0011 0.0018 0.0000 0.0000 0.0000 0.0000 0.0390 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0486 -0.0034 -0.0349 -0.0021 7. (1.98657) BD ( 2) C 2 - O 22 ( 29.89%) 0.5467* C 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0339 0.0230 -0.0163 0.0000 0.0000 0.0098 -0.0013 0.0380 0.0039 0.0000 0.0000 0.0000 0.0000 ( 70.11%) 0.8373* O 22 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0090 0.0076 -0.0017 0.0000 0.0000 -0.0201 -0.0001 -0.0579 -0.0004 0.0000 0.0000 0.0000 0.0000 8. (1.98719) BD ( 1) N 3 - C 4 ( 61.90%) 0.7868* N 3 s( 37.29%)p 1.68( 62.61%)d 0.00( 0.09%) -0.0001 0.6107 0.0061 0.0010 0.0003 -0.6373 0.0095 0.0077 -0.0004 0.4688 0.0043 -0.0006 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0198 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0045 0.0018 -0.0217 0.0008 ( 38.10%) 0.6172* C 4 s( 27.01%)p 2.70( 72.90%)d 0.00( 0.08%) -0.0001 0.5194 -0.0177 0.0008 -0.0006 0.7185 -0.0165 -0.0018 -0.0025 -0.4606 0.0198 -0.0016 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0203 0.0092 0.0000 0.0000 0.0000 0.0000 0.0086 -0.0031 -0.0157 -0.0012 9. (1.98294) BD ( 1) N 3 - H 21 ( 69.75%) 0.8352* N 3 s( 25.68%)p 2.89( 74.21%)d 0.00( 0.11%) 0.0004 -0.5068 0.0058 0.0020 0.0004 0.1393 0.0018 0.0013 0.0007 0.8500 -0.0120 0.0012 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0062 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0208 0.0066 0.0231 -0.0022 ( 30.25%) 0.5500* H 21 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0048 -0.0009 -0.0026 -0.0212 0.0000 10. (1.97324) BD ( 1) C 4 - C 5 ( 51.14%) 0.7151* C 4 s( 35.79%)p 1.79( 64.14%)d 0.00( 0.07%) -0.0000 0.5983 0.0030 0.0001 -0.0001 -0.6916 -0.0167 0.0061 -0.0016 -0.4030 0.0181 0.0008 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0167 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0057 -0.0051 -0.0149 -0.0106 ( 48.86%) 0.6990* C 5 s( 35.36%)p 1.82( 64.51%)d 0.00( 0.13%) 0.0001 0.5946 -0.0067 0.0003 0.0012 0.7207 -0.0233 -0.0095 0.0002 0.3531 0.0179 -0.0080 0.0031 0.0000 0.0000 0.0000 0.0000 0.0186 0.0079 0.0000 0.0000 0.0000 0.0000 0.0071 0.0070 -0.0276 0.0031 11. (1.65886) BD ( 2) C 4 - C 5 ( 48.91%) 0.6994* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9997 0.0135 0.0114 0.0006 -0.0000 0.0000 -0.0164 -0.0022 -0.0024 0.0012 0.0000 0.0000 0.0000 0.0000 ( 51.09%) 0.7148* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0135 0.0152 0.0033 -0.0000 0.0000 0.0116 0.0018 0.0145 0.0033 -0.0000 -0.0000 -0.0000 0.0000 12. (1.97090) BD ( 1) C 4 - C 9 ( 51.47%) 0.7174* C 4 s( 37.00%)p 1.70( 62.95%)d 0.00( 0.05%) -0.0000 0.6083 0.0061 -0.0010 0.0004 0.0665 -0.0180 0.0010 0.0007 0.7904 0.0045 -0.0054 0.0022 0.0000 0.0000 0.0000 0.0000 0.0032 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0149 0.0061 -0.0129 -0.0086 ( 48.53%) 0.6966* C 9 s( 34.13%)p 1.93( 65.74%)d 0.00( 0.13%) 0.0001 0.5841 -0.0083 -0.0003 0.0007 0.0175 -0.0263 0.0038 -0.0028 -0.8100 0.0112 0.0122 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0063 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.0217 -0.0092 -0.0265 0.0036 13. (1.97100) BD ( 1) C 5 - C 6 ( 50.10%) 0.7078* C 5 s( 36.55%)p 1.73( 63.35%)d 0.00( 0.11%) -0.0000 0.6043 -0.0165 -0.0008 -0.0002 -0.6911 0.0318 0.0088 -0.0008 0.3924 0.0244 -0.0095 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0165 -0.0091 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0075 -0.0255 0.0026 ( 49.90%) 0.7064* C 6 s( 35.77%)p 1.79( 64.11%)d 0.00( 0.11%) -0.0002 0.5978 -0.0195 0.0001 -0.0003 0.6839 0.0036 -0.0116 0.0018 -0.4141 0.0422 0.0009 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.0096 0.0000 0.0000 0.0000 0.0000 0.0149 0.0038 -0.0257 0.0032 14. (1.97722) BD ( 1) C 5 - H 20 ( 60.04%) 0.7749* C 5 s( 27.93%)p 2.58( 72.02%)d 0.00( 0.05%) 0.0004 -0.5282 -0.0194 -0.0001 0.0009 0.0197 -0.0117 0.0043 -0.0003 0.8483 0.0083 -0.0004 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0032 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0113 0.0125 0.0131 0.0013 ( 39.96%) 0.6321* H 20 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0006 -0.0012 -0.0207 0.0000 15. (1.97711) BD ( 1) C 6 - C 7 ( 49.45%) 0.7032* C 6 s( 34.04%)p 1.93( 65.83%)d 0.00( 0.13%) 0.0000 0.5834 -0.0074 -0.0004 0.0009 -0.0194 0.0291 -0.0040 0.0027 0.8104 -0.0109 -0.0115 0.0019 0.0000 0.0000 0.0000 0.0000 0.0064 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.0224 -0.0087 -0.0260 0.0032 ( 50.55%) 0.7110* C 7 s( 39.21%)p 1.55( 60.73%)d 0.00( 0.05%) 0.0000 0.6262 0.0059 -0.0011 -0.0000 -0.1003 0.0141 -0.0003 0.0003 -0.7727 0.0010 0.0076 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0022 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0143 0.0085 -0.0144 -0.0050 16. (1.65732) BD ( 2) C 6 - C 7 ( 48.80%) 0.6986* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0142 0.0145 0.0032 0.0000 0.0000 0.0138 -0.0008 0.0197 0.0023 0.0000 0.0000 0.0000 0.0000 ( 51.20%) 0.7155* 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0157 0.0099 0.0089 0.0000 0.0000 0.0065 0.0022 -0.0122 0.0033 0.0000 0.0000 0.0000 0.0000 17. (1.97601) BD ( 1) C 6 - H 19 ( 62.55%) 0.7909* C 6 s( 30.07%)p 2.32( 69.89%)d 0.00( 0.05%) 0.0003 -0.5479 -0.0208 -0.0000 0.0005 0.7275 0.0065 -0.0026 -0.0034 0.4117 0.0059 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0127 -0.0076 0.0000 0.0000 0.0000 0.0000 -0.0090 -0.0050 0.0125 0.0010 ( 37.45%) 0.6120* H 19 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0019 -0.0005 -0.0184 -0.0083 0.0000 18. (1.97463) BD ( 1) C 7 - C 8 ( 50.64%) 0.7116* C 7 s( 37.19%)p 1.69( 62.75%)d 0.00( 0.06%) -0.0001 0.6098 -0.0001 -0.0009 -0.0001 0.6788 0.0208 -0.0080 -0.0007 0.4067 -0.0267 -0.0011 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0156 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0047 -0.0063 -0.0161 -0.0062 ( 49.36%) 0.7026* C 8 s( 34.80%)p 1.87( 65.07%)d 0.00( 0.13%) 0.0001 0.5899 -0.0092 -0.0006 0.0007 -0.7196 0.0274 0.0080 -0.0012 -0.3628 -0.0204 0.0083 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0205 0.0074 -0.0000 0.0000 -0.0000 -0.0000 0.0073 0.0061 -0.0272 0.0036 19. (1.98982) BD ( 1) C 7 - O 12 ( 30.94%) 0.5563* C 7 s( 23.36%)p 3.27( 76.44%)d 0.01( 0.19%) -0.0002 0.4831 -0.0150 0.0035 -0.0002 -0.7262 0.0097 0.0003 0.0085 0.4857 -0.0319 0.0014 -0.0071 0.0000 0.0000 0.0000 0.0000 -0.0298 0.0177 0.0000 0.0000 0.0000 0.0000 0.0181 0.0035 -0.0187 0.0074 ( 69.06%) 0.8310* O 12 s( 34.04%)p 1.94( 65.92%)d 0.00( 0.05%) -0.0001 0.5834 0.0039 0.0005 -0.0001 0.6133 -0.0095 -0.0069 0.0024 -0.5318 -0.0002 0.0043 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0050 0.0000 0.0000 0.0000 0.0000 -0.0071 0.0001 -0.0118 -0.0012 20. (1.97253) BD ( 1) C 8 - C 9 ( 50.16%) 0.7083* C 8 s( 36.47%)p 1.74( 63.42%)d 0.00( 0.11%) -0.0001 0.6037 -0.0165 -0.0006 -0.0004 0.6923 -0.0325 -0.0079 0.0004 -0.3913 -0.0254 0.0096 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.0176 -0.0088 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0072 -0.0251 0.0028 ( 49.84%) 0.7060* C 9 s( 35.75%)p 1.79( 64.14%)d 0.00( 0.11%) -0.0000 0.5977 -0.0175 -0.0005 -0.0003 -0.6826 -0.0048 0.0122 -0.0021 0.4163 -0.0430 -0.0005 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0117 -0.0097 0.0000 0.0000 0.0000 0.0000 0.0151 0.0038 -0.0247 0.0029 21. (1.68854) BD ( 2) C 8 - C 9 ( 50.09%) 0.7077* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9994 0.0192 0.0201 0.0011 0.0000 0.0000 0.0030 0.0071 -0.0182 -0.0026 -0.0000 -0.0000 -0.0000 0.0000 ( 49.91%) 0.7065* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9994 0.0158 0.0222 0.0013 0.0000 0.0000 -0.0190 -0.0049 -0.0063 0.0045 0.0000 -0.0000 0.0000 0.0000 22. (1.97622) BD ( 1) C 8 - H 11 ( 60.96%) 0.7808* C 8 s( 28.59%)p 2.50( 71.37%)d 0.00( 0.04%) -0.0003 0.5343 0.0209 0.0010 -0.0002 0.0117 -0.0042 0.0023 0.0020 0.8446 0.0090 0.0003 -0.0039 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0006 -0.0000 0.0000 -0.0000 -0.0000 -0.0116 -0.0119 -0.0130 -0.0010 ( 39.04%) 0.6248* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0006 0.0002 -0.0205 0.0000 23. (1.97614) BD ( 1) C 9 - H 10 ( 62.64%) 0.7915* C 9 s( 29.99%)p 2.33( 69.96%)d 0.00( 0.05%) -0.0003 0.5472 0.0203 0.0004 -0.0003 0.7288 0.0066 -0.0047 -0.0035 0.4103 0.0049 0.0032 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0112 0.0082 0.0000 0.0000 0.0000 0.0000 0.0103 0.0045 -0.0127 -0.0005 ( 37.36%) 0.6112* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0021 0.0005 -0.0189 -0.0073 0.0000 24. (1.99237) BD ( 1) O 12 - C 13 ( 69.87%) 0.8359* O 12 s( 33.10%)p 2.02( 66.82%)d 0.00( 0.07%) 0.0000 -0.5754 -0.0015 0.0008 0.0002 0.7742 -0.0081 -0.0035 0.0002 0.2623 0.0031 -0.0018 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0198 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0111 -0.0027 0.0140 0.0008 ( 30.13%) 0.5489* C 13 s( 27.01%)p 2.69( 72.75%)d 0.01( 0.23%) -0.0001 -0.5197 -0.0014 -0.0034 0.0007 -0.8406 0.0204 0.0010 0.0102 -0.1399 0.0295 -0.0023 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0180 0.0059 0.0000 0.0000 0.0000 0.0000 -0.0392 0.0061 0.0190 -0.0068 25. (1.98261) BD ( 1) C 13 - C 14 ( 49.47%) 0.7034* C 13 s( 38.53%)p 1.59( 61.43%)d 0.00( 0.04%) -0.0002 0.6203 0.0223 0.0002 0.0019 -0.4849 -0.0070 0.0047 0.0034 0.6154 0.0159 -0.0098 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0158 0.0059 0.0000 0.0000 0.0000 0.0000 -0.0086 0.0006 -0.0013 0.0031 ( 50.53%) 0.7108* C 14 s( 26.92%)p 2.71( 72.91%)d 0.01( 0.17%) 0.0003 0.5187 -0.0104 -0.0049 0.0005 0.5033 -0.0063 -0.0053 0.0009 -0.6896 0.0103 0.0077 -0.0015 -0.0000 -0.0000 -0.0000 -0.0000 -0.0369 0.0025 -0.0000 0.0000 -0.0000 -0.0000 -0.0080 -0.0013 -0.0171 -0.0016 26. (1.99664) BD ( 1) C 13 - O 18 ( 34.61%) 0.5883* C 13 s( 34.49%)p 1.90( 65.41%)d 0.00( 0.10%) -0.0001 -0.5863 0.0337 0.0023 0.0031 0.2308 -0.0264 -0.0036 0.0039 0.7725 -0.0570 -0.0077 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0144 0.0046 0.0000 0.0000 0.0000 0.0000 0.0239 -0.0066 0.0117 -0.0083 ( 65.39%) 0.8086* O 18 s( 41.82%)p 1.38( 57.62%)d 0.01( 0.56%) -0.0000 -0.6466 0.0092 0.0038 0.0002 -0.2579 0.0032 -0.0006 0.0010 -0.7137 0.0164 -0.0008 0.0026 0.0000 0.0000 0.0000 0.0000 -0.0431 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0490 0.0034 0.0360 0.0024 27. (1.98910) BD ( 2) C 13 - O 18 ( 30.23%) 0.5498* C 13 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0262 0.0155 0.0203 0.0000 0.0000 -0.0086 0.0036 -0.0399 -0.0018 0.0000 0.0000 0.0000 0.0000 ( 69.77%) 0.8353* O 18 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0089 0.0054 -0.0021 0.0000 0.0000 0.0223 0.0002 0.0595 0.0007 0.0000 0.0000 0.0000 0.0000 28. (1.98647) BD ( 1) C 14 - H 15 ( 61.10%) 0.7817* C 14 s( 24.88%)p 3.02( 75.03%)d 0.00( 0.08%) 0.0001 -0.4988 -0.0052 -0.0033 -0.0004 0.8339 -0.0010 0.0045 -0.0024 0.2341 0.0121 -0.0025 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0150 -0.0043 0.0000 -0.0000 0.0000 0.0000 -0.0148 -0.0062 0.0175 0.0015 ( 38.90%) 0.6237* H 15 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0000 -0.0003 -0.0146 -0.0055 0.0000 29. (1.97390) BD ( 1) C 14 - H 16 ( 61.12%) 0.7818* C 14 s( 24.09%)p 3.15( 75.81%)d 0.00( 0.10%) -0.0001 0.4908 0.0010 0.0009 -0.0004 0.1577 0.0090 -0.0026 -0.0000 0.4835 -0.0057 0.0022 -0.0013 0.7066 0.0060 0.0016 0.0016 0.0059 0.0017 0.0167 -0.0023 0.0194 0.0056 -0.0049 -0.0011 0.0158 0.0028 ( 38.88%) 0.6236* H 16 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0001 -0.0036 -0.0080 -0.0119 30. (1.97390) BD ( 1) C 14 - H 17 ( 61.12%) 0.7818* C 14 s( 24.09%)p 3.15( 75.81%)d 0.00( 0.10%) -0.0001 0.4908 0.0010 0.0009 -0.0004 0.1577 0.0090 -0.0026 -0.0000 0.4835 -0.0057 0.0022 -0.0013 -0.7066 -0.0060 -0.0016 -0.0016 0.0059 0.0017 -0.0167 0.0023 -0.0194 -0.0056 -0.0049 -0.0011 0.0158 0.0028 ( 38.88%) 0.6236* H 17 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0001 -0.0036 -0.0080 0.0119 31. (1.99928) 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 32. (1.99944) 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 -0.0001 -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 33. (1.99925) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 34. (1.99895) CR ( 1) C 4 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 35. (1.99908) CR ( 1) C 5 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 -0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 36. (1.99903) CR ( 1) C 6 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 37. (1.99868) 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 0.0002 -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 38. (1.99906) 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 39. (1.99906) CR ( 1) C 9 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 0.0002 -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 40. (1.99967) CR ( 1) O 12 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 0.0001 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 41. (1.99943) CR ( 1) C 13 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 0.0002 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 42. (1.99926) CR ( 1) C 14 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 43. (1.99972) CR ( 1) O 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 44. (1.99974) CR ( 1) O 22 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.67684) LP ( 1) N 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0163 0.0053 0.0009 0.0000 0.0000 0.0117 -0.0026 -0.0021 0.0019 0.0000 0.0000 0.0000 0.0000 46. (1.95853) LP ( 1) O 12 s( 32.83%)p 2.05( 67.14%)d 0.00( 0.04%) -0.0002 0.5729 -0.0014 0.0008 0.0002 0.1530 0.0025 0.0048 0.0024 0.8048 0.0137 0.0064 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0087 0.0013 0.0000 0.0000 0.0000 0.0000 0.0154 -0.0016 0.0073 0.0006 47. (1.76807) LP ( 2) O 12 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0025 0.0014 -0.0011 0.0000 0.0000 -0.0148 0.0039 -0.0249 0.0032 0.0000 0.0000 0.0000 0.0000 48. (1.97712) LP ( 1) O 18 s( 58.11%)p 0.72( 41.79%)d 0.00( 0.10%) -0.0005 0.7623 0.0048 0.0022 0.0001 -0.2046 -0.0019 -0.0042 -0.0016 -0.6132 0.0034 0.0007 -0.0044 0.0000 0.0000 0.0000 0.0000 -0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0202 0.0006 0.0171 0.0006 49. (1.84947) LP ( 2) O 18 s( 0.02%)p99.99( 99.66%)d20.57( 0.32%) -0.0001 0.0122 0.0007 0.0027 -0.0001 -0.9422 -0.0114 0.0045 -0.0000 0.3297 0.0056 -0.0043 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0434 0.0020 -0.0000 -0.0000 -0.0000 -0.0000 -0.0366 0.0012 0.0015 -0.0003 50. (1.97751) LP ( 1) O 22 s( 58.81%)p 0.70( 41.10%)d 0.00( 0.10%) -0.0004 0.7668 -0.0057 0.0018 0.0001 0.2140 0.0025 0.0037 0.0016 0.6042 -0.0044 -0.0011 0.0042 0.0000 0.0000 0.0000 0.0000 -0.0178 0.0002 0.0000 0.0000 0.0000 0.0000 0.0193 0.0005 0.0166 0.0005 51. (1.87076) LP ( 2) O 22 s( 0.01%)p 1.00( 99.70%)d 0.00( 0.29%) 0.0000 0.0072 0.0036 -0.0042 0.0000 -0.9438 -0.0109 0.0067 0.0009 0.3255 0.0054 -0.0040 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.0416 -0.0018 -0.0000 -0.0000 -0.0000 -0.0000 0.0345 -0.0017 -0.0017 0.0002 52. (0.00176) RY*( 1) C 1 s( 0.94%)p99.99( 96.47%)d 2.74( 2.59%) -0.0000 0.0031 -0.0112 0.0965 0.0012 -0.0115 0.7184 0.0107 -0.0232 -0.0085 0.6667 -0.0155 -0.0551 -0.0000 -0.0000 0.0000 -0.0000 -0.0636 0.0672 0.0000 -0.0000 0.0000 0.0000 -0.0019 0.1227 0.0127 -0.0458 53. (0.00124) RY*( 2) C 1 s( 20.65%)p 2.23( 46.10%)d 1.61( 33.25%) -0.0000 -0.0074 0.4471 -0.0809 -0.0046 -0.0095 -0.4336 -0.0067 0.0363 0.0065 0.5128 0.0836 0.0399 0.0000 0.0000 0.0000 0.0000 -0.1133 0.0700 -0.0000 0.0000 -0.0000 -0.0000 0.5222 -0.2031 0.0279 -0.0100 54. (0.00082) RY*( 3) C 1 s( 0.00%)p 1.00( 12.09%)d 7.27( 87.91%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0170 0.2298 0.2600 0.0161 0.0000 -0.0000 0.8215 -0.4082 0.0106 -0.1935 0.0000 -0.0000 -0.0000 0.0000 55. (0.00035) RY*( 4) C 1 s( 9.67%)p 3.46( 33.43%)d 5.88( 56.90%) -0.0000 -0.0052 0.2140 0.2232 0.0329 -0.0112 -0.3686 0.0519 -0.2561 0.0266 0.3583 -0.0277 -0.0133 -0.0000 -0.0000 -0.0000 -0.0000 0.3801 -0.1216 0.0000 -0.0000 0.0000 0.0000 -0.5838 0.2593 0.0213 0.0351 56. (0.00016) RY*( 5) C 1 s( 0.00%)p 1.00( 33.36%)d 2.00( 66.64%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0276 -0.5338 0.0579 -0.2108 -0.0000 0.0000 0.0292 -0.3171 0.7051 0.2604 0.0000 -0.0000 -0.0000 0.0000 57. (0.00011) RY*( 6) C 1 s( 23.18%)p 3.23( 74.91%)d 0.08( 1.91%) -0.0000 0.0077 0.4031 -0.2504 0.0811 0.0010 0.2608 -0.1106 -0.5574 -0.0058 -0.2006 0.4593 0.3269 0.0000 0.0000 0.0000 0.0000 0.0046 -0.0588 -0.0000 0.0000 -0.0000 -0.0000 -0.0302 -0.0386 -0.1109 0.0309 58. (0.00006) RY*( 7) C 1 s( 12.50%)p 0.99( 12.41%)d 6.01( 75.10%) 59. (0.00003) RY*( 8) C 1 s( 57.51%)p 0.27( 15.69%)d 0.47( 26.81%) 60. (0.00001) RY*( 9) C 1 s( 1.71%)p54.76( 93.67%)d 2.70( 4.62%) 61. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 59.76%)d 0.67( 40.24%) 62. (0.00001) RY*(11) C 1 s( 0.00%)p 1.00( 91.49%)d 0.09( 8.51%) 63. (0.00001) RY*(12) C 1 s( 11.02%)p 7.50( 82.70%)d 0.57( 6.27%) 64. (0.00001) RY*(13) C 1 s( 4.34%)p19.22( 83.34%)d 2.84( 12.32%) 65. (0.00000) RY*(14) C 1 s( 1.83%)p 0.27( 0.49%)d53.36( 97.68%) 66. (0.00000) RY*(15) C 1 s( 98.78%)p 0.01( 1.01%)d 0.00( 0.21%) 67. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 1.69%)d58.28( 98.31%) 68. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 97.05%)d 0.03( 2.95%) 69. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 4.71%)d20.23( 95.29%) 70. (0.00000) RY*(19) C 1 s( 41.32%)p 1.25( 51.65%)d 0.17( 7.03%) 71. (0.00000) RY*(20) C 1 s( 0.72%)p 2.67( 1.91%)d99.99( 97.37%) 72. (0.00000) RY*(21) C 1 s( 14.06%)p 0.41( 5.79%)d 5.70( 80.14%) 73. (0.00000) RY*(22) C 1 s( 1.80%)p 0.39( 0.69%)d54.28( 97.51%) 74. (0.01552) RY*( 1) C 2 s( 12.07%)p 7.25( 87.59%)d 0.03( 0.34%) 0.0000 0.0351 0.3453 -0.0017 -0.0174 0.0372 0.2463 0.0023 0.0107 0.0441 0.9003 -0.0160 0.0312 0.0000 0.0000 0.0000 0.0000 0.0534 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0022 -0.0166 -0.0130 -0.0093 75. (0.00596) RY*( 2) C 2 s( 5.07%)p15.63( 79.25%)d 3.09( 15.67%) -0.0000 0.0075 0.1990 -0.1043 0.0133 -0.0289 -0.8674 -0.0658 -0.0391 -0.0067 0.1766 -0.0431 0.0184 -0.0000 -0.0000 -0.0000 -0.0000 -0.2677 0.0614 -0.0000 -0.0000 -0.0000 -0.0000 -0.2784 0.0297 -0.0032 -0.0542 76. (0.00297) RY*( 3) C 2 s( 0.00%)p 1.00( 25.04%)d 2.99( 74.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0507 0.2601 0.3652 -0.2163 0.0000 0.0000 0.5665 0.1288 0.6345 0.0977 0.0000 0.0000 0.0000 0.0000 77. (0.00209) RY*( 4) C 2 s( 11.45%)p 2.77( 31.67%)d 4.97( 56.88%) -0.0000 -0.0030 0.3274 -0.0854 -0.0053 -0.0237 0.3992 -0.3038 -0.0939 0.0207 -0.1993 0.0009 0.1245 -0.0000 -0.0000 -0.0000 -0.0000 -0.6627 0.0239 -0.0000 -0.0000 -0.0000 -0.0000 -0.3455 0.0393 -0.0110 -0.0888 78. (0.00105) RY*( 5) C 2 s( 0.00%)p 1.00( 67.34%)d 0.48( 32.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0276 0.7541 -0.2295 -0.2265 0.0000 0.0000 -0.5131 -0.1131 0.2143 0.0673 0.0000 0.0000 0.0000 0.0000 79. (0.00088) RY*( 6) C 2 s( 31.07%)p 0.70( 21.71%)d 1.52( 47.22%) 0.0000 0.0007 0.5528 0.0680 0.0207 0.0020 -0.1077 0.2176 0.1268 0.0336 -0.1818 0.1574 0.2883 0.0000 0.0000 0.0000 0.0000 -0.1589 0.0181 0.0000 0.0000 0.0000 0.0000 0.6680 -0.0096 0.0126 0.0161 80. (0.00043) RY*( 7) C 2 s( 31.61%)p 0.82( 25.83%)d 1.35( 42.56%) -0.0000 -0.0100 0.5608 -0.0345 -0.0153 -0.0105 -0.0048 -0.2343 -0.3659 0.0001 -0.2360 0.0730 -0.0916 0.0000 0.0000 0.0000 0.0000 0.5952 -0.0083 0.0000 0.0000 0.0000 0.0000 -0.2183 0.0757 0.0866 0.1019 81. (0.00019) RY*( 8) C 2 s( 0.00%)p 1.00( 28.13%)d 2.55( 71.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0046 -0.4385 0.1493 0.2584 0.0000 0.0000 -0.4908 -0.2044 0.6317 0.1922 0.0000 0.0000 0.0000 0.0000 82. (0.00018) RY*( 9) C 2 s( 18.69%)p 3.91( 73.10%)d 0.44( 8.22%) -0.0000 -0.0052 0.3063 0.2333 -0.1965 -0.0099 0.0504 0.4332 0.3257 0.0026 -0.1288 -0.4284 -0.4842 0.0000 0.0000 0.0000 0.0000 -0.0484 -0.0156 0.0000 0.0000 0.0000 0.0000 -0.2010 0.0137 -0.1743 0.0927 83. (0.00007) RY*(10) C 2 s( 12.18%)p 3.99( 48.58%)d 3.22( 39.24%) 84. (0.00004) RY*(11) C 2 s( 29.24%)p 0.97( 28.41%)d 1.45( 42.35%) 85. (0.00003) RY*(12) C 2 s( 0.00%)p 1.00( 73.35%)d 0.36( 26.65%) 86. (0.00001) RY*(13) C 2 s( 64.65%)p 0.35( 22.92%)d 0.19( 12.43%) 87. (0.00002) RY*(14) C 2 s( 25.35%)p 1.88( 47.63%)d 1.07( 27.02%) 88. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 97.85%)d 0.02( 2.15%) 89. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 7.57%)d12.22( 92.43%) 90. (0.00000) RY*(17) C 2 s( 2.29%)p38.45( 87.93%)d 4.28( 9.78%) 91. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 0.88%)d99.99( 99.12%) 92. (0.00000) RY*(19) C 2 s( 1.08%)p 2.62( 2.84%)d88.69( 96.08%) 93. (0.00000) RY*(20) C 2 s( 3.60%)p 2.91( 10.47%)d23.86( 85.93%) 94. (0.00000) RY*(21) C 2 s( 44.06%)p 0.11( 5.06%)d 1.16( 50.89%) 95. (0.00000) RY*(22) C 2 s( 7.59%)p 3.59( 27.26%)d 8.59( 65.16%) 96. (0.00533) RY*( 1) N 3 s( 4.44%)p20.55( 91.29%)d 0.96( 4.27%) -0.0000 -0.0164 0.2101 -0.0018 -0.0004 0.0004 0.1885 -0.0078 0.0043 0.0025 0.9285 0.1227 0.0085 0.0000 0.0000 0.0000 0.0000 -0.0068 -0.0512 0.0000 0.0000 0.0000 0.0000 -0.0323 0.1814 -0.0755 0.0180 97. (0.00336) RY*( 2) N 3 s( 0.00%)p 1.00( 85.90%)d 0.16( 14.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0135 0.7942 -0.4774 0.0115 0.0000 0.0000 0.2000 -0.0196 -0.3152 0.0352 0.0000 0.0000 0.0000 0.0000 98. (0.00242) RY*( 3) N 3 s( 14.98%)p 5.25( 78.71%)d 0.42( 6.31%) 0.0000 -0.0020 0.3858 -0.0310 -0.0030 -0.0101 -0.8484 -0.2103 0.0714 0.0077 0.0788 -0.1071 0.0095 -0.0000 -0.0000 -0.0000 -0.0000 0.1343 -0.0971 -0.0000 -0.0000 -0.0000 -0.0000 -0.1789 0.0153 -0.0571 -0.0112 99. (0.00084) RY*( 4) N 3 s( 2.35%)p22.40( 52.60%)d19.18( 45.05%) -0.0000 -0.0125 0.1462 0.0323 -0.0300 0.0058 -0.0608 0.2754 0.0557 -0.0149 0.0766 -0.6612 -0.0094 -0.0000 -0.0000 -0.0000 -0.0000 -0.4082 0.0346 -0.0000 -0.0000 -0.0000 -0.0000 0.4662 -0.0684 -0.2380 0.0629 100. (0.00073) RY*( 5) N 3 s( 15.51%)p 2.84( 44.04%)d 2.61( 40.44%) 0.0000 0.0067 0.3922 -0.0345 0.0065 0.0178 0.1385 0.6137 0.0907 0.0062 -0.1362 -0.1102 -0.0733 -0.0000 -0.0000 -0.0000 -0.0000 -0.0612 0.0941 -0.0000 -0.0000 -0.0000 -0.0000 -0.5967 0.1603 0.0863 -0.0517 101. (0.00041) RY*( 6) N 3 s( 0.00%)p 1.00( 12.55%)d 6.97( 87.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.2328 -0.2647 0.0354 0.0000 0.0000 0.8165 0.2714 0.2921 -0.2209 0.0000 0.0000 0.0000 0.0000 102. (0.00040) RY*( 7) N 3 s( 16.43%)p 3.26( 53.50%)d 1.83( 30.06%) 0.0000 0.0069 0.4017 0.0542 0.0002 -0.0108 0.3655 -0.4360 0.0185 -0.0009 -0.0984 -0.4477 0.0276 -0.0000 -0.0000 -0.0000 -0.0000 0.4511 0.2143 -0.0000 -0.0000 -0.0000 -0.0000 0.0506 0.1094 0.1755 -0.0768 103. (0.00020) RY*( 8) N 3 s( 11.59%)p 2.85( 33.00%)d 4.78( 55.41%) -0.0000 -0.0156 0.3168 -0.1234 -0.0109 0.0132 0.1885 -0.4265 0.1312 -0.0009 -0.1861 0.2418 -0.0455 -0.0000 -0.0000 -0.0000 -0.0000 -0.4798 0.1723 -0.0000 -0.0000 -0.0000 -0.0000 -0.1660 -0.0152 -0.5050 0.1064 104. (0.00015) RY*( 9) N 3 s( 0.00%)p 1.00( 40.51%)d 1.47( 59.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0103 0.0404 0.6334 -0.0464 0.0000 0.0000 0.4339 0.1614 -0.5663 0.2447 0.0000 0.0000 0.0000 0.0000 105. (0.00013) RY*(10) N 3 s( 26.03%)p 0.50( 12.93%)d 2.34( 61.04%) 0.0000 0.0218 0.4397 0.2577 0.0120 0.0058 -0.0082 -0.0384 -0.2119 -0.0172 -0.0566 0.2795 0.0347 0.0000 0.0000 0.0000 0.0000 -0.4016 -0.0637 0.0000 0.0000 0.0000 0.0000 0.2526 -0.1227 0.5918 -0.1261 106. (0.00007) RY*(11) N 3 s( 11.88%)p 3.16( 37.58%)d 4.25( 50.54%) 107. (0.00005) RY*(12) N 3 s( 2.62%)p31.84( 83.49%)d 5.30( 13.89%) 108. (0.00005) RY*(13) N 3 s( 0.00%)p 1.00( 1.88%)d52.15( 98.12%) 109. (0.00001) RY*(14) N 3 s( 88.45%)p 0.05( 4.25%)d 0.08( 7.30%) 110. (0.00001) RY*(15) N 3 s( 2.18%)p 3.18( 6.94%)d41.67( 90.88%) 111. (0.00002) RY*(16) N 3 s( 3.10%)p28.18( 87.45%)d 3.05( 9.45%) 112. (0.00001) RY*(17) N 3 s( 0.00%)p 1.00( 54.55%)d 0.83( 45.45%) 113. (0.00000) RY*(18) N 3 s( 0.00%)p 1.00( 4.84%)d19.66( 95.16%) 114. (0.00000) RY*(19) N 3 s( 98.44%)p 0.01( 1.32%)d 0.00( 0.24%) 115. (0.00001) RY*(20) N 3 s( 0.44%)p28.20( 12.41%)d99.99( 87.15%) 116. (0.00000) RY*(21) N 3 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 117. (0.00000) RY*(22) N 3 s( 1.71%)p 0.38( 0.65%)d57.23( 97.65%) 118. (0.00699) RY*( 1) C 4 s( 0.23%)p99.99( 95.59%)d18.27( 4.18%) -0.0000 -0.0102 0.0351 0.0307 0.0030 0.0034 -0.8149 0.0380 -0.0014 -0.0057 -0.5383 0.0134 0.0214 0.0000 -0.0000 -0.0000 -0.0000 0.0693 -0.1221 0.0000 0.0000 0.0000 -0.0000 0.0681 -0.1267 0.0205 0.0316 119. (0.00467) RY*( 2) C 4 s( 1.57%)p56.64( 88.66%)d 6.24( 9.77%) -0.0000 -0.0296 0.1201 -0.0186 0.0036 0.0033 -0.5093 0.0037 -0.0127 0.0046 0.7905 -0.0447 -0.0142 -0.0000 0.0000 0.0000 0.0000 0.1265 -0.1574 -0.0000 -0.0000 -0.0000 0.0000 -0.0817 0.1642 0.0925 0.1215 120. (0.00177) RY*( 3) C 4 s( 0.00%)p 1.00( 59.43%)d 0.68( 40.57%) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0203 0.6546 0.4056 0.0319 0.0000 -0.0000 -0.4912 0.1169 0.3745 -0.1025 -0.0000 -0.0000 -0.0000 -0.0000 121. (0.00089) RY*( 4) C 4 s( 48.17%)p 0.15( 7.40%)d 0.92( 44.43%) 0.0000 0.0077 0.6923 0.0457 0.0159 0.0165 0.1078 0.0031 -0.0836 -0.0079 0.0088 0.1160 -0.2038 0.0000 0.0000 0.0000 0.0000 0.2035 0.0349 -0.0000 -0.0000 -0.0000 0.0000 -0.2521 -0.5670 0.0551 0.1166 122. (0.00069) RY*( 5) C 4 s( 26.41%)p 0.77( 20.30%)d 2.02( 53.29%) 0.0000 0.0206 0.5121 0.0070 -0.0371 0.0072 0.1270 0.0203 0.0299 -0.0160 -0.2247 0.0178 0.3666 -0.0000 0.0000 0.0000 0.0000 0.0307 -0.1634 -0.0000 -0.0000 -0.0000 0.0000 -0.0366 0.6106 0.2347 0.2757 123. (0.00056) RY*( 6) C 4 s( 0.51%)p23.56( 12.11%)d99.99( 87.38%) -0.0000 -0.0076 0.0698 0.0062 0.0131 0.0004 -0.1324 -0.0491 0.2836 -0.0018 0.0062 -0.0870 0.1146 -0.0000 0.0000 0.0000 0.0000 0.3045 0.8708 -0.0000 -0.0000 -0.0000 0.0000 -0.0408 0.1339 -0.0546 -0.0085 124. (0.00054) RY*( 7) C 4 s( 0.00%)p 1.00( 15.20%)d 5.58( 84.80%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0100 0.3759 -0.0668 0.0783 0.0000 -0.0000 0.7957 0.0526 0.3566 -0.2914 0.0000 0.0000 0.0000 0.0000 125. (0.00043) RY*( 8) C 4 s( 0.00%)p 1.00( 30.21%)d 2.31( 69.79%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0051 -0.4973 0.2079 -0.1078 -0.0000 0.0000 -0.0195 -0.3345 0.7590 0.0973 0.0000 0.0000 0.0000 0.0000 126. (0.00017) RY*( 9) C 4 s( 10.91%)p 1.39( 15.15%)d 6.78( 73.94%) 0.0000 0.0188 -0.1617 0.2279 0.1751 -0.0087 0.0461 -0.1183 -0.2085 0.0098 -0.0050 -0.2433 -0.1804 0.0000 0.0000 0.0000 0.0000 -0.0471 0.1614 -0.0000 -0.0000 -0.0000 0.0000 0.3574 -0.1174 0.4396 0.6134 127. (0.00011) RY*(10) C 4 s( 23.93%)p 0.38( 9.17%)d 2.80( 66.90%) -0.0000 -0.0085 0.4235 -0.2235 -0.0993 -0.0052 -0.0579 0.1317 -0.0108 0.0097 0.0861 -0.2310 -0.1002 -0.0000 -0.0000 -0.0000 -0.0000 -0.4117 0.1251 0.0000 0.0000 0.0000 -0.0000 0.6470 -0.0077 -0.1438 -0.2111 128. (0.00008) RY*(11) C 4 s( 13.25%)p 2.20( 29.13%)d 4.35( 57.62%) 129. (0.00006) RY*(12) C 4 s( 42.99%)p 0.31( 13.27%)d 1.02( 43.74%) 130. (0.00007) RY*(13) C 4 s( 0.00%)p 1.00( 54.03%)d 0.85( 45.97%) 131. (0.00005) RY*(14) C 4 s( 12.40%)p 6.08( 75.40%)d 0.98( 12.20%) 132. (0.00003) RY*(15) C 4 s( 1.53%)p60.68( 92.99%)d 3.58( 5.48%) 133. (0.00002) RY*(16) C 4 s( 11.62%)p 5.69( 66.13%)d 1.92( 22.26%) 134. (0.00002) RY*(17) C 4 s( 10.68%)p 6.47( 69.03%)d 1.90( 20.29%) 135. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 9.08%)d10.01( 90.92%) 136. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 137. (0.00000) RY*(20) C 4 s( 88.51%)p 0.04( 3.29%)d 0.09( 8.20%) 138. (0.00000) RY*(21) C 4 s( 7.49%)p 0.32( 2.38%)d12.03( 90.12%) 139. (0.00001) RY*(22) C 4 s( 0.00%)p 1.00( 32.56%)d 2.07( 67.44%) 140. (0.00525) RY*( 1) C 5 s( 0.73%)p99.99( 87.18%)d16.47( 12.08%) 0.0000 0.0170 0.0830 0.0048 0.0118 0.0011 0.1370 0.0149 -0.0361 0.0267 -0.9190 0.0734 -0.0284 0.0000 0.0000 0.0000 0.0000 -0.0232 -0.0059 0.0000 0.0000 0.0000 0.0000 0.1589 -0.2976 -0.0760 0.0255 141. (0.00214) RY*( 2) C 5 s( 0.12%)p99.99( 98.03%)d14.81( 1.84%) -0.0000 -0.0122 -0.0014 -0.0224 0.0243 0.0360 0.9613 -0.1482 -0.1320 0.0041 0.1125 0.0055 0.0544 0.0000 0.0000 0.0000 0.0000 -0.0192 0.0902 0.0000 0.0000 0.0000 0.0000 -0.0587 0.0520 0.0569 -0.0230 142. (0.00087) RY*( 3) C 5 s( 0.00%)p 1.00( 68.22%)d 0.47( 31.78%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0059 0.7772 0.2771 0.0370 0.0000 -0.0000 -0.2265 -0.1912 -0.4507 0.1639 0.0000 0.0000 0.0000 -0.0000 143. (0.00075) RY*( 4) C 5 s( 44.56%)p 0.20( 8.96%)d 1.04( 46.48%) -0.0000 0.0040 0.6628 -0.0700 0.0371 -0.0055 0.0089 -0.0747 0.0476 0.0109 0.2553 0.0035 -0.1277 -0.0000 -0.0000 -0.0000 -0.0000 -0.0805 0.0483 -0.0000 -0.0000 -0.0000 -0.0000 0.5829 -0.3130 0.1120 -0.0757 144. (0.00049) RY*( 5) C 5 s( 0.00%)p 1.00( 13.57%)d 6.37( 86.43%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0061 0.2418 -0.2405 0.1393 0.0000 -0.0000 0.7855 0.4134 -0.2721 0.0477 0.0000 0.0000 0.0000 -0.0000 145. (0.00037) RY*( 6) C 5 s( 15.89%)p 2.79( 44.34%)d 2.50( 39.77%) -0.0000 0.0009 0.1879 0.3515 -0.0080 -0.0121 -0.0646 -0.4863 0.4306 0.0077 -0.1296 -0.0081 -0.0153 -0.0000 -0.0000 -0.0000 -0.0000 -0.1756 0.5130 -0.0000 -0.0000 -0.0000 -0.0000 -0.1194 0.2968 -0.0281 -0.0247 146. (0.00020) RY*( 7) C 5 s( 38.71%)p 0.24( 9.40%)d 1.34( 51.89%) -0.0000 0.0043 0.6127 0.1081 0.0037 -0.0078 -0.0016 0.0306 -0.1510 0.0185 -0.0945 -0.1625 -0.1857 -0.0000 -0.0000 -0.0000 -0.0000 0.4120 -0.2374 -0.0000 -0.0000 -0.0000 -0.0000 -0.5182 0.1480 0.0476 0.0113 147. (0.00012) RY*( 8) C 5 s( 18.66%)p 1.40( 26.08%)d 2.96( 55.26%) -0.0000 -0.0189 -0.1929 0.3812 -0.0604 -0.0175 -0.0171 -0.2732 -0.3341 -0.0173 0.0544 -0.1747 -0.2004 -0.0000 -0.0000 -0.0000 -0.0000 0.4603 0.0262 -0.0000 -0.0000 -0.0000 -0.0000 0.3819 0.0587 -0.4271 0.0908 148. (0.00009) RY*( 9) C 5 s( 0.00%)p 1.00( 16.47%)d 5.07( 83.53%) 149. (0.00008) RY*(10) C 5 s( 7.13%)p 5.80( 41.34%)d 7.23( 51.54%) 150. (0.00005) RY*(11) C 5 s( 11.06%)p 2.25( 24.89%)d 5.79( 64.05%) 151. (0.00005) RY*(12) C 5 s( 35.31%)p 1.37( 48.55%)d 0.46( 16.13%) 152. (0.00003) RY*(13) C 5 s( 0.00%)p 1.00( 89.80%)d 0.11( 10.20%) 153. (0.00003) RY*(14) C 5 s( 6.54%)p 8.69( 56.82%)d 5.60( 36.64%) 154. (0.00003) RY*(15) C 5 s( 1.35%)p21.17( 28.56%)d51.96( 70.09%) 155. (0.00002) RY*(16) C 5 s( 8.88%)p 7.58( 67.32%)d 2.68( 23.80%) 156. (0.00001) RY*(17) C 5 s( 0.00%)p 1.00( 14.80%)d 5.76( 85.20%) 157. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 158. (0.00000) RY*(19) C 5 s( 80.51%)p 0.22( 17.51%)d 0.02( 1.97%) 159. (0.00000) RY*(20) C 5 s( 0.00%)p 1.00( 97.07%)d 0.03( 2.93%) 160. (0.00000) RY*(21) C 5 s( 30.46%)p 1.25( 38.17%)d 1.03( 31.37%) 161. (0.00000) RY*(22) C 5 s( 0.24%)p12.59( 2.97%)d99.99( 96.80%) 162. (0.00496) RY*( 1) C 6 s( 0.65%)p99.99( 86.76%)d19.45( 12.59%) -0.0000 0.0200 0.0767 0.0138 0.0013 0.0248 -0.7790 0.0650 -0.0276 0.0089 -0.5001 0.0610 -0.0354 -0.0000 -0.0000 -0.0000 -0.0000 -0.1414 0.2431 -0.0000 -0.0000 -0.0000 -0.0000 -0.0683 0.1903 -0.0710 0.0302 163. (0.00289) RY*( 2) C 6 s( 0.08%)p99.99( 99.00%)d11.07( 0.92%) -0.0000 -0.0036 0.0181 0.0191 0.0112 -0.0234 -0.5353 -0.0149 0.1068 0.0332 0.8154 -0.1249 -0.0981 0.0000 0.0000 0.0000 0.0000 -0.0559 0.0089 0.0000 0.0000 0.0000 0.0000 0.0341 -0.0293 0.0482 -0.0406 164. (0.00097) RY*( 3) C 6 s( 0.00%)p 1.00( 76.16%)d 0.31( 23.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0058 0.7878 0.3741 0.0312 0.0000 0.0000 -0.2760 0.2015 -0.3476 -0.0280 0.0000 0.0000 0.0000 0.0000 165. (0.00079) RY*( 4) C 6 s( 55.99%)p 0.15( 8.23%)d 0.64( 35.78%) -0.0000 0.0039 0.7467 -0.0403 0.0269 0.0118 0.2014 -0.1193 -0.1046 0.0005 0.1106 0.0273 0.0590 0.0000 0.0000 0.0000 0.0000 -0.4570 0.2779 0.0000 0.0000 0.0000 0.0000 -0.2248 0.1065 0.0795 -0.0590 166. (0.00051) RY*( 5) C 6 s( 0.00%)p 1.00( 15.00%)d 5.67( 85.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0113 0.3156 -0.1745 0.1407 0.0000 0.0000 -0.4252 -0.2708 0.6937 0.3387 0.0000 0.0000 0.0000 0.0000 167. (0.00025) RY*( 6) C 6 s( 6.99%)p 5.85( 40.91%)d 7.46( 52.11%) -0.0000 -0.0015 0.2345 0.1079 -0.0568 0.0086 -0.1271 -0.0579 -0.1722 0.0020 -0.1289 -0.4559 0.3679 0.0000 0.0000 0.0000 0.0000 -0.0111 -0.0352 0.0000 0.0000 0.0000 0.0000 0.4017 -0.5954 -0.0614 0.0057 168. (0.00024) RY*( 7) C 6 s( 34.87%)p 0.20( 7.04%)d 1.67( 58.09%) -0.0000 -0.0001 0.5729 0.1420 -0.0185 0.0236 -0.1034 -0.0265 -0.0596 0.0062 -0.0085 0.1720 -0.1587 0.0000 0.0000 0.0000 0.0000 0.6710 -0.3225 0.0000 0.0000 0.0000 0.0000 0.0434 0.1115 -0.0708 0.0854 169. (0.00016) RY*( 8) C 6 s( 0.41%)p99.99( 64.46%)d85.63( 35.13%) -0.0000 -0.0018 -0.0124 0.0214 0.0591 -0.0136 -0.0507 -0.6539 0.2466 0.0200 -0.0362 0.3561 0.1579 0.0000 0.0000 0.0000 0.0000 -0.2047 -0.2003 0.0000 0.0000 0.0000 0.0000 0.4863 0.1703 0.0188 -0.0582 170. (0.00013) RY*( 9) C 6 s( 0.00%)p 1.00( 25.53%)d 2.92( 74.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0248 0.2625 0.4310 -0.0054 0.0000 0.0000 0.6948 -0.4465 0.2497 -0.0173 0.0000 0.0000 0.0000 0.0000 171. (0.00010) RY*(10) C 6 s( 29.82%)p 0.81( 24.08%)d 1.55( 46.10%) 172. (0.00010) RY*(11) C 6 s( 0.94%)p24.38( 22.95%)d80.86( 76.11%) 173. (0.00005) RY*(12) C 6 s( 0.00%)p 1.00( 64.50%)d 0.55( 35.50%) 174. (0.00005) RY*(13) C 6 s( 3.61%)p13.23( 47.81%)d13.44( 48.58%) 175. (0.00004) RY*(14) C 6 s( 12.40%)p 1.98( 24.50%)d 5.09( 63.10%) 176. (0.00004) RY*(15) C 6 s( 45.42%)p 0.98( 44.53%)d 0.22( 10.05%) 177. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 8.23%)d11.15( 91.77%) 178. (0.00000) RY*(17) C 6 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 179. (0.00001) RY*(18) C 6 s( 0.00%)p 1.00( 11.12%)d 8.00( 88.88%) 180. (0.00001) RY*(19) C 6 s( 4.63%)p18.71( 86.56%)d 1.91( 8.82%) 181. (0.00001) RY*(20) C 6 s( 11.65%)p 3.14( 36.55%)d 4.45( 51.81%) 182. (0.00000) RY*(21) C 6 s( 92.05%)p 0.07( 6.30%)d 0.02( 1.66%) 183. (0.00000) RY*(22) C 6 s( 0.62%)p 0.80( 0.50%)d99.99( 98.89%) 184. (0.00615) RY*( 1) C 7 s( 0.25%)p99.99( 92.90%)d27.28( 6.85%) 0.0000 0.0370 -0.0032 0.0317 -0.0112 0.0050 -0.5411 0.0041 -0.0099 0.0219 0.7939 0.0270 -0.0678 0.0000 0.0000 0.0000 0.0000 -0.1806 0.0775 0.0000 0.0000 0.0000 0.0000 -0.1210 -0.1135 -0.0486 -0.0030 185. (0.00499) RY*( 2) C 7 s( 0.41%)p99.99( 95.54%)d 9.85( 4.05%) 0.0000 -0.0008 0.0634 0.0088 -0.0041 -0.0145 0.7905 -0.0105 -0.0216 0.0148 0.5717 -0.0144 -0.0492 0.0000 0.0000 0.0000 0.0000 0.1547 -0.0691 0.0000 0.0000 0.0000 0.0000 0.0420 -0.0930 0.0364 0.0053 186. (0.00176) RY*( 3) C 7 s( 23.16%)p 0.17( 3.88%)d 3.15( 72.96%) 0.0000 0.0132 0.4721 0.0920 0.0104 -0.0105 -0.0077 -0.0940 -0.0291 0.0188 -0.0513 0.1304 -0.0950 0.0000 0.0000 0.0000 0.0000 -0.0800 -0.3800 0.0000 0.0000 0.0000 0.0000 -0.5519 0.0696 0.3772 0.3565 187. (0.00114) RY*( 4) C 7 s( 0.00%)p 1.00( 11.83%)d 7.46( 88.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 0.3237 0.0224 0.1125 0.0000 0.0000 0.7938 0.0976 -0.3578 0.3378 0.0000 0.0000 0.0000 0.0000 188. (0.00071) RY*( 5) C 7 s( 14.33%)p 1.24( 17.77%)d 4.74( 67.90%) -0.0000 0.0025 0.3785 0.0024 0.0046 -0.0187 -0.0738 -0.1043 0.1036 0.0007 -0.0865 -0.3040 0.2244 -0.0000 -0.0000 -0.0000 -0.0000 0.3550 0.2452 -0.0000 -0.0000 -0.0000 -0.0000 -0.1559 -0.6782 -0.0786 -0.0494 189. (0.00061) RY*( 6) C 7 s( 0.00%)p 1.00( 71.32%)d 0.40( 28.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0080 0.8294 -0.0750 0.1398 0.0000 0.0000 -0.2699 -0.2466 0.3271 0.2149 0.0000 0.0000 0.0000 0.0000 190. (0.00052) RY*( 7) C 7 s( 0.00%)p 1.00( 0.78%)d99.99( 99.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 -0.0660 -0.0138 -0.0559 0.0000 0.0000 0.5346 -0.1092 0.7648 -0.3312 0.0000 0.0000 0.0000 0.0000 191. (0.00048) RY*( 8) C 7 s( 4.50%)p 3.81( 17.17%)d17.40( 78.33%) 0.0000 0.0036 0.2109 0.0211 0.0076 0.0001 -0.0379 0.1262 -0.1940 0.0070 0.0281 0.2952 -0.1694 0.0000 0.0000 0.0000 0.0000 0.4218 0.6744 0.0000 0.0000 0.0000 0.0000 -0.0174 0.3226 0.1215 0.1771 192. (0.00020) RY*( 9) C 7 s( 58.92%)p 0.18( 10.59%)d 0.52( 30.49%) 0.0000 0.0021 0.6752 -0.3646 -0.0187 0.0022 -0.0540 0.2809 0.0084 -0.0010 0.0194 -0.0775 -0.1327 0.0000 0.0000 0.0000 0.0000 -0.1933 -0.1199 0.0000 0.0000 0.0000 0.0000 0.4763 0.0890 -0.0537 -0.1245 193. (0.00018) RY*(10) C 7 s( 2.75%)p 6.00( 16.50%)d29.36( 80.75%) -0.0000 0.0186 -0.0315 0.1483 0.0646 -0.0231 -0.2543 -0.2858 0.0040 0.0030 0.0948 -0.0769 -0.0566 0.0000 0.0000 0.0000 0.0000 0.6091 -0.4051 0.0000 0.0000 0.0000 0.0000 0.4201 0.1040 0.2905 -0.0262 194. (0.00013) RY*(11) C 7 s( 14.29%)p 1.62( 23.14%)d 4.38( 62.57%) -0.0000 -0.0121 0.1791 0.3089 -0.1235 -0.0144 -0.0176 0.0486 -0.4560 0.0120 -0.0077 -0.1310 -0.0567 -0.0000 -0.0000 -0.0000 -0.0000 0.1898 -0.2115 -0.0000 -0.0000 -0.0000 -0.0000 -0.2529 0.2365 -0.5581 -0.3370 195. (0.00009) RY*(12) C 7 s( 0.00%)p 1.00( 37.18%)d 1.69( 62.82%) 196. (0.00007) RY*(13) C 7 s( 11.26%)p 6.16( 69.33%)d 1.72( 19.41%) 197. (0.00006) RY*(14) C 7 s( 2.43%)p30.83( 74.99%)d 9.28( 22.58%) 198. (0.00004) RY*(15) C 7 s( 40.32%)p 0.82( 33.20%)d 0.66( 26.48%) 199. (0.00002) RY*(16) C 7 s( 14.19%)p 5.31( 75.42%)d 0.73( 10.39%) 200. (0.00000) RY*(17) C 7 s( 0.00%)p 1.00( 93.83%)d 0.07( 6.17%) 201. (0.00001) RY*(18) C 7 s( 0.00%)p 1.00( 13.84%)d 6.22( 86.16%) 202. (0.00000) RY*(19) C 7 s( 81.01%)p 0.16( 13.33%)d 0.07( 5.67%) 203. (0.00001) RY*(20) C 7 s( 20.65%)p 2.55( 52.68%)d 1.29( 26.67%) 204. (0.00000) RY*(21) C 7 s( 11.76%)p 0.31( 3.64%)d 7.19( 84.60%) 205. (0.00000) RY*(22) C 7 s( 0.00%)p 1.00( 71.24%)d 0.40( 28.76%) 206. (0.00562) RY*( 1) C 8 s( 0.52%)p99.99( 88.21%)d21.56( 11.26%) -0.0000 0.0170 0.0667 0.0160 0.0152 -0.0050 -0.2025 -0.0061 0.0432 -0.0266 0.9120 -0.0729 0.0378 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.0067 0.0000 0.0000 -0.0000 -0.0000 0.1427 -0.2772 -0.1125 0.0506 207. (0.00270) RY*( 2) C 8 s( 0.06%)p99.99( 98.40%)d25.47( 1.53%) -0.0000 -0.0085 -0.0083 -0.0119 0.0179 -0.0404 -0.9613 0.1053 0.1141 0.0036 -0.1825 -0.0028 -0.0299 0.0000 0.0000 0.0000 0.0000 -0.0244 0.0779 0.0000 0.0000 -0.0000 -0.0000 -0.0399 0.0699 0.0422 -0.0207 208. (0.00081) RY*( 3) C 8 s( 0.00%)p 1.00( 67.06%)d 0.49( 32.94%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0154 0.7761 0.2579 0.0386 -0.0000 -0.0000 0.2647 0.2331 0.4193 -0.1709 0.0000 0.0000 0.0000 -0.0000 209. (0.00078) RY*( 4) C 8 s( 48.00%)p 0.15( 7.17%)d 0.93( 44.82%) 0.0000 0.0024 0.6856 -0.0990 0.0134 0.0054 -0.0113 -0.0172 0.0124 -0.0111 -0.2328 0.0319 0.1257 0.0000 0.0000 0.0000 0.0000 0.0335 -0.0254 0.0000 0.0000 -0.0000 -0.0000 0.5723 -0.3321 0.0734 -0.0573 210. (0.00045) RY*( 5) C 8 s( 0.00%)p 1.00( 13.67%)d 6.31( 86.33%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0081 -0.2926 0.1693 -0.1497 0.0000 0.0000 0.7572 0.4623 -0.2751 0.0219 0.0000 0.0000 0.0000 -0.0000 211. (0.00032) RY*( 6) C 8 s( 11.69%)p 3.84( 44.83%)d 3.72( 43.48%) 0.0000 -0.0071 0.2129 0.2654 -0.0335 0.0119 0.0241 0.4405 -0.4874 -0.0015 0.0603 0.1032 0.0410 0.0000 0.0000 0.0000 0.0000 -0.0983 0.5558 0.0000 0.0000 -0.0000 -0.0000 0.0365 0.2496 -0.2145 0.0810 212. (0.00018) RY*( 7) C 8 s( 34.64%)p 0.15( 5.21%)d 1.74( 60.15%) 0.0000 -0.0008 0.5791 -0.0804 -0.0670 0.0051 -0.0146 0.0437 0.0419 -0.0207 0.0916 0.1238 0.1552 0.0000 0.0000 0.0000 0.0000 0.3195 -0.2462 0.0000 0.0000 -0.0000 -0.0000 -0.6277 0.1568 -0.0673 0.1254 213. (0.00011) RY*( 8) C 8 s( 13.42%)p 4.84( 64.90%)d 1.62( 21.68%) 0.0000 0.0069 -0.1120 0.3392 -0.0808 0.0210 0.1097 0.5573 0.5519 0.0017 0.0212 0.0249 0.1426 0.0000 0.0000 0.0000 0.0000 0.3971 0.0194 0.0000 0.0000 -0.0000 -0.0000 0.1436 0.0339 0.1639 -0.1006 214. (0.00011) RY*( 9) C 8 s( 2.66%)p 2.24( 5.95%)d34.31( 91.38%) -0.0000 0.0329 0.1551 0.0242 -0.0300 -0.0094 0.0542 -0.0010 0.0657 -0.0193 0.1239 -0.0509 0.1841 0.0000 0.0000 0.0000 0.0000 -0.4477 0.2227 0.0000 0.0000 -0.0000 -0.0000 -0.2571 -0.0022 0.6965 -0.3356 215. (0.00007) RY*(10) C 8 s( 48.68%)p 0.54( 26.33%)d 0.51( 25.00%) 216. (0.00007) RY*(11) C 8 s( 0.00%)p 1.00( 27.95%)d 2.58( 72.05%) 217. (0.00004) RY*(12) C 8 s( 3.85%)p12.49( 48.09%)d12.48( 48.06%) 218. (0.00002) RY*(13) C 8 s( 2.11%)p22.79( 48.10%)d23.59( 49.79%) 219. (0.00002) RY*(14) C 8 s( 5.49%)p11.15( 61.22%)d 6.06( 33.29%) 220. (0.00001) RY*(15) C 8 s( 0.00%)p 1.00( 90.23%)d 0.11( 9.77%) 221. (0.00000) RY*(16) C 8 s( 0.00%)p 1.00( 6.36%)d14.72( 93.64%) 222. (0.00001) RY*(17) C 8 s( 0.00%)p 1.00( 89.27%)d 0.12( 10.73%) 223. (0.00000) RY*(18) C 8 s( 0.00%)p 1.00( 5.50%)d17.18( 94.50%) 224. (0.00001) RY*(19) C 8 s( 12.93%)p 6.22( 80.41%)d 0.52( 6.66%) 225. (0.00001) RY*(20) C 8 s( 24.63%)p 0.46( 11.24%)d 2.60( 64.14%) 226. (0.00000) RY*(21) C 8 s( 90.78%)p 0.09( 8.62%)d 0.01( 0.59%) 227. (0.00000) RY*(22) C 8 s( 0.68%)p 2.14( 1.45%)d99.99( 97.87%) 228. (0.00495) RY*( 1) C 9 s( 0.73%)p99.99( 86.62%)d17.34( 12.65%) -0.0000 0.0193 0.0830 0.0020 0.0060 -0.0244 0.8061 -0.0768 0.0217 -0.0088 0.4479 -0.0866 0.0356 0.0000 0.0000 0.0000 0.0000 -0.1419 0.2471 -0.0000 -0.0000 -0.0000 0.0000 -0.0592 0.1865 -0.0778 0.0303 229. (0.00260) RY*( 2) C 9 s( 0.04%)p99.99( 98.62%)d31.04( 1.34%) 0.0000 0.0062 0.0188 0.0062 -0.0001 -0.0236 -0.5024 0.0065 0.1107 0.0321 0.8297 -0.1588 -0.0790 -0.0000 -0.0000 -0.0000 -0.0000 0.0205 0.0006 0.0000 0.0000 0.0000 -0.0000 -0.0674 0.0648 -0.0522 0.0386 230. (0.00112) RY*( 3) C 9 s( 0.00%)p 1.00( 87.46%)d 0.14( 12.54%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0175 0.8333 0.4227 0.0349 -0.0000 -0.0000 0.2176 -0.1260 0.2494 0.0056 -0.0000 0.0000 -0.0000 -0.0000 231. (0.00068) RY*( 4) C 9 s( 44.36%)p 0.18( 7.94%)d 1.08( 47.70%) -0.0000 0.0059 0.6624 -0.0628 0.0299 -0.0076 -0.2079 0.0511 0.0792 -0.0042 -0.1522 0.0012 0.0634 -0.0000 -0.0000 -0.0000 -0.0000 -0.5218 0.2895 0.0000 0.0000 0.0000 -0.0000 -0.2285 0.1922 0.1470 -0.1009 232. (0.00041) RY*( 5) C 9 s( 0.00%)p 1.00( 11.76%)d 7.50( 88.24%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0123 -0.1896 0.2562 -0.1259 -0.0000 -0.0000 -0.5521 -0.2021 0.5860 0.4397 -0.0000 0.0000 -0.0000 -0.0000 233. (0.00033) RY*( 6) C 9 s( 9.39%)p 4.16( 39.04%)d 5.49( 51.57%) -0.0000 0.0018 0.2425 0.1809 -0.0489 -0.0087 0.0864 0.0678 0.1776 -0.0026 0.1464 0.4062 -0.4003 -0.0000 -0.0000 -0.0000 -0.0000 -0.1588 0.0271 0.0000 0.0000 0.0000 -0.0000 0.4026 -0.5689 0.0333 -0.0539 234. (0.00020) RY*( 7) C 9 s( 25.53%)p 1.26( 32.12%)d 1.66( 42.35%) -0.0000 0.0084 0.4846 0.1426 -0.0054 -0.0288 0.0466 -0.4113 0.2294 0.0051 0.0190 0.0718 0.3015 -0.0000 -0.0000 -0.0000 -0.0000 0.6005 -0.0715 0.0000 0.0000 0.0000 -0.0000 -0.1628 -0.1561 0.0821 0.0114 235. (0.00016) RY*( 8) C 9 s( 21.65%)p 0.97( 21.06%)d 2.65( 57.29%) -0.0000 0.0103 0.3618 -0.2832 -0.0730 -0.0079 0.0718 0.2796 -0.1526 -0.0255 0.0366 -0.3185 -0.0215 0.0000 0.0000 0.0000 0.0000 0.2232 -0.2455 -0.0000 -0.0000 -0.0000 0.0000 0.5883 0.2273 0.2466 -0.0651 236. (0.00012) RY*( 9) C 9 s( 0.00%)p 1.00( 20.77%)d 3.81( 79.23%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0219 0.1246 0.4368 0.0311 -0.0000 -0.0000 -0.5852 0.5205 -0.3852 -0.1747 -0.0000 0.0000 -0.0000 -0.0000 237. (0.00007) RY*(10) C 9 s( 13.57%)p 3.21( 43.53%)d 3.16( 42.90%) 238. (0.00007) RY*(11) C 9 s( 6.34%)p 0.91( 5.76%)d13.87( 87.90%) 239. (0.00004) RY*(12) C 9 s( 3.37%)p19.54( 65.88%)d 9.12( 30.75%) 240. (0.00004) RY*(13) C 9 s( 0.00%)p 1.00( 69.04%)d 0.45( 30.96%) 241. (0.00005) RY*(14) C 9 s( 9.81%)p 4.98( 48.85%)d 4.21( 41.34%) 242. (0.00002) RY*(15) C 9 s( 65.36%)p 0.47( 30.94%)d 0.06( 3.70%) 243. (0.00002) RY*(16) C 9 s( 14.09%)p 4.85( 68.25%)d 1.25( 17.66%) 244. (0.00000) RY*(17) C 9 s( 79.09%)p 0.24( 18.98%)d 0.02( 1.93%) 245. (0.00001) RY*(18) C 9 s( 0.00%)p 1.00( 5.37%)d17.63( 94.63%) 246. (0.00000) RY*(19) C 9 s( 0.00%)p 1.00( 16.91%)d 4.91( 83.09%) 247. (0.00000) RY*(20) C 9 s( 0.00%)p 1.00( 88.74%)d 0.13( 11.26%) 248. (0.00001) RY*(21) C 9 s( 5.45%)p 5.82( 31.67%)d11.55( 62.88%) 249. (0.00000) RY*(22) C 9 s( 1.35%)p 0.67( 0.90%)d72.66( 97.76%) 250. (0.00089) RY*( 1) H 10 s( 99.66%)p 0.00( 0.34%) -0.0030 0.9983 -0.0004 -0.0559 0.0179 0.0000 251. (0.00018) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 252. (0.00015) RY*( 3) H 10 s( 80.09%)p 0.25( 19.91%) 0.0082 0.0147 0.8948 0.3458 0.2820 0.0000 253. (0.00006) RY*( 4) H 10 s( 14.53%)p 5.88( 85.47%) 254. (0.00003) RY*( 5) H 10 s( 5.76%)p16.36( 94.24%) 255. (0.00075) RY*( 1) H 11 s( 99.67%)p 0.00( 0.33%) -0.0020 0.9983 0.0000 0.0478 -0.0322 -0.0000 256. (0.00021) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0000 257. (0.00014) RY*( 3) H 11 s( 87.01%)p 0.15( 12.99%) 0.0064 0.0057 0.9327 0.1112 0.3429 0.0000 258. (0.00004) RY*( 4) H 11 s( 12.05%)p 7.30( 87.95%) 259. (0.00004) RY*( 5) H 11 s( 1.32%)p74.60( 98.68%) 260. (0.00657) RY*( 1) O 12 s( 7.28%)p12.46( 90.71%)d 0.28( 2.01%) -0.0000 0.0036 0.2686 -0.0256 0.0009 0.0012 -0.1910 -0.0174 -0.0033 0.0125 -0.9323 -0.0239 -0.0224 -0.0000 -0.0000 -0.0000 -0.0000 -0.0611 -0.0136 -0.0000 -0.0000 -0.0000 -0.0000 0.0990 0.0683 -0.0400 -0.0081 261. (0.00249) RY*( 2) O 12 s( 0.00%)p 1.00( 92.74%)d 0.08( 7.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0052 0.8537 -0.4456 0.0077 0.0000 0.0000 -0.1750 0.0206 0.2036 -0.0096 0.0000 0.0000 0.0000 0.0000 262. (0.00222) RY*( 3) O 12 s( 9.31%)p 9.55( 88.94%)d 0.19( 1.74%) 0.0000 -0.0020 0.2900 0.0948 -0.0029 0.0081 0.8926 0.1721 -0.1136 -0.0026 -0.1025 0.1916 -0.0525 0.0000 0.0000 0.0000 0.0000 -0.1098 -0.0192 0.0000 0.0000 0.0000 0.0000 -0.0458 0.0133 -0.0523 -0.0043 263. (0.00066) RY*( 4) O 12 s( 34.82%)p 1.74( 60.54%)d 0.13( 4.64%) -0.0000 -0.0083 0.5848 -0.0777 -0.0048 -0.0085 -0.2337 -0.4060 -0.1621 0.0033 0.2330 0.5525 -0.0043 0.0000 0.0000 0.0000 0.0000 -0.0992 0.0882 0.0000 0.0000 0.0000 0.0000 0.0463 0.0545 -0.1518 0.0253 264. (0.00033) RY*( 5) O 12 s( 0.00%)p 1.00( 14.69%)d 5.81( 85.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0117 0.3135 0.2200 -0.0089 0.0000 0.0000 0.9052 0.1547 -0.0736 -0.0661 0.0000 0.0000 0.0000 0.0000 265. (0.00031) RY*( 6) O 12 s( 9.21%)p 6.66( 61.36%)d 3.20( 29.43%) -0.0000 0.0111 0.3026 0.0101 0.0173 -0.0093 0.0805 -0.4493 -0.1529 0.0070 0.0533 -0.6154 0.0144 -0.0000 -0.0000 -0.0000 -0.0000 -0.1157 0.0169 -0.0000 -0.0000 -0.0000 -0.0000 -0.4606 0.1244 0.2230 -0.0568 266. (0.00024) RY*( 7) O 12 s( 22.81%)p 1.13( 25.88%)d 2.25( 51.31%) 0.0000 0.0041 0.3748 0.2958 0.0096 0.0166 -0.1581 0.4322 -0.1915 -0.0011 0.0778 -0.0440 -0.0458 0.0000 0.0000 0.0000 0.0000 0.6519 0.1107 0.0000 0.0000 0.0000 0.0000 -0.0792 0.1503 0.1959 -0.0930 267. (0.00011) RY*( 8) O 12 s( 17.68%)p 2.50( 44.17%)d 2.16( 38.14%) 0.0000 -0.0038 0.3795 -0.1812 -0.0009 -0.0109 -0.1718 0.5340 -0.0252 -0.0090 0.1933 -0.2977 0.0125 0.0000 0.0000 0.0000 0.0000 -0.5405 0.0686 0.0000 0.0000 0.0000 0.0000 0.2375 -0.1622 0.0342 -0.0259 268. (0.00007) RY*( 9) O 12 s( 0.00%)p 1.00( 70.31%)d 0.42( 29.69%) 269. (0.00005) RY*(10) O 12 s( 26.53%)p 0.72( 18.99%)d 2.05( 54.48%) 270. (0.00003) RY*(11) O 12 s( 4.93%)p18.66( 92.10%)d 0.60( 2.97%) 271. (0.00003) RY*(12) O 12 s( 10.94%)p 7.07( 77.37%)d 1.07( 11.69%) 272. (0.00003) RY*(13) O 12 s( 5.52%)p 1.53( 8.45%)d15.58( 86.03%) 273. (0.00000) RY*(14) O 12 s( 1.04%)p 2.22( 2.31%)d92.68( 96.64%) 274. (0.00000) RY*(15) O 12 s( 99.69%)p 0.00( 0.21%)d 0.00( 0.10%) 275. (0.00000) RY*(16) O 12 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) 276. (0.00000) RY*(17) O 12 s( 0.00%)p 1.00( 18.91%)d 4.29( 81.09%) 277. (0.00000) RY*(18) O 12 s( 0.00%)p 1.00( 2.90%)d33.44( 97.10%) 278. (0.00000) RY*(19) O 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 279. (0.00000) RY*(20) O 12 s( 5.04%)p 0.55( 2.79%)d18.30( 92.18%) 280. (0.00000) RY*(21) O 12 s( 45.22%)p 0.53( 24.08%)d 0.68( 30.70%) 281. (0.00000) RY*(22) O 12 s( 0.01%)p 1.00( 2.22%)d44.14( 97.78%) 282. (0.01824) RY*( 1) C 13 s( 7.55%)p12.19( 92.04%)d 0.06( 0.42%) -0.0000 0.0258 0.2728 -0.0103 -0.0168 -0.0505 -0.4049 -0.0070 0.0000 -0.0563 -0.8658 0.0094 0.0323 -0.0000 -0.0000 -0.0000 -0.0000 0.0134 -0.0031 -0.0000 -0.0000 -0.0000 -0.0000 0.0565 -0.0185 -0.0163 -0.0126 283. (0.00552) RY*( 2) C 13 s( 11.41%)p 5.16( 58.87%)d 2.61( 29.72%) -0.0000 0.0126 0.3332 -0.0533 0.0094 0.0302 0.7045 0.1400 0.0174 -0.0017 -0.2596 0.0041 0.0648 0.0000 0.0000 0.0000 0.0000 -0.2948 0.1100 0.0000 0.0000 0.0000 0.0000 -0.4352 0.0610 0.0675 -0.0237 284. (0.00310) RY*( 3) C 13 s( 0.00%)p 1.00( 6.90%)d13.50( 93.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0312 0.1090 -0.1808 -0.1530 0.0000 0.0000 0.7406 0.2454 0.5622 0.0793 0.0000 0.0000 0.0000 0.0000 285. (0.00263) RY*( 4) C 13 s( 2.39%)p12.28( 29.36%)d28.55( 68.24%) 0.0000 -0.0033 0.1475 0.0444 -0.0133 -0.0283 0.4686 -0.2134 -0.0191 0.0091 -0.1384 -0.0137 -0.0889 0.0000 0.0000 0.0000 0.0000 0.7466 -0.0216 0.0000 0.0000 0.0000 0.0000 0.3232 -0.0998 -0.0742 0.0679 286. (0.00116) RY*( 5) C 13 s( 0.00%)p 1.00( 58.63%)d 0.71( 41.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0412 -0.6942 0.1626 -0.2760 0.0000 0.0000 -0.3078 -0.1040 0.5508 0.0690 0.0000 0.0000 0.0000 0.0000 287. (0.00107) RY*( 6) C 13 s( 0.33%)p68.34( 22.40%)d99.99( 77.27%) 0.0000 -0.0074 -0.0254 0.0496 -0.0109 0.0165 -0.2255 0.2719 -0.1453 0.0214 0.0483 0.1878 -0.1995 -0.0000 -0.0000 -0.0000 -0.0000 0.5112 0.0029 -0.0000 -0.0000 -0.0000 -0.0000 -0.7144 -0.0242 0.0046 0.0185 288. (0.00048) RY*( 7) C 13 s( 68.02%)p 0.45( 30.83%)d 0.02( 1.14%) -0.0000 -0.0077 0.8189 0.0680 -0.0709 0.0099 -0.2097 0.1729 -0.1231 -0.0274 0.3638 -0.2690 0.1171 0.0000 0.0000 0.0000 0.0000 0.0499 -0.0211 0.0000 0.0000 0.0000 0.0000 0.0899 0.0162 0.0037 0.0117 289. (0.00025) RY*( 8) C 13 s( 0.00%)p 1.00( 44.68%)d 1.24( 55.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 0.4711 -0.4315 0.1967 0.0000 0.0000 -0.4575 -0.2259 0.4927 0.2238 0.0000 0.0000 0.0000 0.0000 290. (0.00021) RY*( 9) C 13 s( 17.71%)p 4.05( 71.73%)d 0.60( 10.56%) -0.0000 -0.0024 0.2819 0.2438 -0.1955 0.0061 -0.0660 -0.4894 0.3373 -0.0044 0.1136 0.5094 -0.2954 -0.0000 -0.0000 -0.0000 -0.0000 -0.1547 0.0317 -0.0000 -0.0000 -0.0000 -0.0000 -0.1095 -0.0285 -0.2510 0.0694 291. (0.00008) RY*(10) C 13 s( 27.44%)p 2.12( 58.27%)d 0.52( 14.29%) 292. (0.00005) RY*(11) C 13 s( 57.77%)p 0.08( 4.42%)d 0.65( 37.81%) 293. (0.00002) RY*(12) C 13 s( 0.00%)p 1.00( 70.31%)d 0.42( 29.69%) 294. (0.00002) RY*(13) C 13 s( 30.33%)p 1.17( 35.45%)d 1.13( 34.23%) 295. (0.00001) RY*(14) C 13 s( 2.96%)p 2.29( 6.77%)d30.49( 90.27%) 296. (0.00000) RY*(15) C 13 s( 45.52%)p 0.08( 3.65%)d 1.12( 50.83%) 297. (0.00001) RY*(16) C 13 s( 11.09%)p 6.99( 77.53%)d 1.03( 11.38%) 298. (0.00000) RY*(17) C 13 s( 0.00%)p 1.00( 95.60%)d 0.05( 4.40%) 299. (0.00000) RY*(18) C 13 s( 0.00%)p 1.00( 1.41%)d69.69( 98.59%) 300. (0.00000) RY*(19) C 13 s( 2.82%)p33.16( 93.54%)d 1.29( 3.64%) 301. (0.00000) RY*(20) C 13 s( 0.91%)p 7.13( 6.49%)d99.99( 92.60%) 302. (0.00000) RY*(21) C 13 s( 0.00%)p 1.00( 22.64%)d 3.42( 77.36%) 303. (0.00001) RY*(22) C 13 s( 13.72%)p 0.66( 9.05%)d 5.63( 77.23%) 304. (0.00218) RY*( 1) C 14 s( 0.47%)p99.99( 92.05%)d15.87( 7.48%) 0.0000 0.0004 -0.0250 0.0631 0.0101 0.0018 -0.8090 0.0163 0.0398 0.0066 -0.5101 0.0560 0.0276 -0.0000 -0.0000 -0.0000 -0.0000 -0.0548 0.0212 -0.0000 0.0000 -0.0000 -0.0000 -0.1965 0.1794 0.0129 -0.0192 305. (0.00127) RY*( 2) C 14 s( 21.52%)p 2.19( 47.23%)d 1.45( 31.25%) -0.0000 -0.0056 0.4513 -0.1071 -0.0040 0.0110 0.2590 0.0081 -0.0233 -0.0041 -0.6314 -0.0738 0.0181 0.0000 0.0000 0.0000 0.0000 -0.2897 0.1496 0.0000 -0.0000 0.0000 0.0000 0.4282 -0.1448 0.0235 -0.0365 306. (0.00049) RY*( 3) C 14 s( 0.00%)p 1.00( 41.34%)d 1.42( 58.66%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0080 -0.6034 -0.1942 -0.1075 0.0000 0.0000 0.6468 -0.2942 -0.0048 -0.2858 -0.0000 -0.0000 0.0000 0.0000 307. (0.00039) RY*( 4) C 14 s( 0.76%)p41.12( 31.27%)d89.36( 67.96%) -0.0000 -0.0004 0.0839 0.0217 0.0098 0.0255 0.3024 -0.0593 0.1966 -0.0277 -0.4184 -0.0050 -0.0517 0.0000 0.0000 0.0000 0.0000 0.7273 -0.2503 0.0000 -0.0000 0.0000 0.0000 -0.2244 0.1680 -0.0511 0.0827 308. (0.00025) RY*( 5) C 14 s( 30.75%)p 0.49( 15.08%)d 1.76( 54.18%) 0.0000 -0.0031 0.5534 -0.0113 0.0325 -0.0159 0.1194 0.0628 0.3235 0.0056 0.1306 0.0860 0.0563 0.0000 0.0000 0.0000 0.0000 -0.3183 0.0855 0.0000 -0.0000 0.0000 0.0000 -0.6426 0.0799 -0.0690 0.0952 309. (0.00020) RY*( 6) C 14 s( 0.00%)p 1.00( 29.70%)d 2.37( 70.30%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0323 0.4960 -0.0814 0.2080 0.0000 0.0000 0.3540 -0.4254 0.6093 0.1595 -0.0000 -0.0000 0.0000 0.0000 310. (0.00011) RY*( 7) C 14 s( 22.83%)p 2.75( 62.78%)d 0.63( 14.38%) -0.0000 -0.0069 -0.1552 0.4495 -0.0458 -0.0065 0.2762 -0.1187 -0.4242 -0.0076 -0.1833 0.4491 0.3494 0.0000 0.0000 0.0000 0.0000 -0.1259 0.0988 0.0000 -0.0000 0.0000 0.0000 -0.2010 0.1658 0.2140 -0.0674 311. (0.00004) RY*( 8) C 14 s( 49.61%)p 0.40( 19.84%)d 0.62( 30.55%) 312. (0.00003) RY*( 9) C 14 s( 0.00%)p 1.00( 27.65%)d 2.62( 72.35%) 313. (0.00001) RY*(10) C 14 s( 1.80%)p53.21( 95.75%)d 1.36( 2.45%) 314. (0.00000) RY*(11) C 14 s( 0.00%)p 1.00( 86.32%)d 0.16( 13.68%) 315. (0.00000) RY*(12) C 14 s( 0.00%)p 1.00( 97.34%)d 0.03( 2.66%) 316. (0.00001) RY*(13) C 14 s( 37.47%)p 1.37( 51.18%)d 0.30( 11.35%) 317. (0.00000) RY*(14) C 14 s( 1.09%)p 0.49( 0.54%)d90.02( 98.37%) 318. (0.00000) RY*(15) C 14 s( 99.20%)p 0.01( 0.51%)d 0.00( 0.29%) 319. (0.00000) RY*(16) C 14 s( 0.00%)p 1.00( 7.08%)d13.12( 92.92%) 320. (0.00001) RY*(17) C 14 s( 8.81%)p 8.01( 70.60%)d 2.34( 20.59%) 321. (0.00000) RY*(18) C 14 s( 0.00%)p 1.00( 10.70%)d 8.35( 89.30%) 322. (0.00001) RY*(19) C 14 s( 0.78%)p99.99( 94.63%)d 5.88( 4.59%) 323. (0.00000) RY*(20) C 14 s( 4.73%)p 0.43( 2.05%)d19.72( 93.22%) 324. (0.00001) RY*(21) C 14 s( 18.33%)p 0.79( 14.52%)d 3.66( 67.14%) 325. (0.00000) RY*(22) C 14 s( 1.86%)p 1.22( 2.27%)d51.64( 95.87%) 326. (0.00065) RY*( 1) H 15 s( 92.23%)p 0.08( 7.77%) -0.0035 0.9603 -0.0076 0.2656 -0.0850 0.0000 327. (0.00012) RY*( 2) H 15 s( 62.97%)p 0.59( 37.03%) 0.0043 -0.0232 0.7932 -0.0859 -0.6024 0.0000 328. (0.00011) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 329. (0.00009) RY*( 4) H 15 s( 32.40%)p 2.09( 67.60%) 330. (0.00002) RY*( 5) H 15 s( 12.43%)p 7.05( 87.57%) 331. (0.00072) RY*( 1) H 16 s( 95.51%)p 0.05( 4.49%) -0.0031 0.9772 -0.0099 0.0702 -0.1128 -0.1650 332. (0.00016) RY*( 2) H 16 s( 67.93%)p 0.47( 32.07%) 0.0006 0.0747 0.8208 -0.4618 -0.1435 0.2948 333. (0.00010) RY*( 3) H 16 s( 22.20%)p 3.50( 77.80%) 0.0035 -0.0534 0.4681 0.8785 -0.0484 0.0625 334. (0.00010) RY*( 4) H 16 s( 8.11%)p11.33( 91.89%) 335. (0.00002) RY*( 5) H 16 s( 6.27%)p14.96( 93.73%) 336. (0.00072) RY*( 1) H 17 s( 95.51%)p 0.05( 4.49%) -0.0031 0.9772 -0.0099 0.0702 -0.1128 0.1650 337. (0.00016) RY*( 2) H 17 s( 67.93%)p 0.47( 32.07%) 0.0006 0.0747 0.8208 -0.4618 -0.1435 -0.2948 338. (0.00010) RY*( 3) H 17 s( 22.20%)p 3.50( 77.80%) 0.0035 -0.0534 0.4681 0.8785 -0.0484 -0.0625 339. (0.00010) RY*( 4) H 17 s( 8.11%)p11.33( 91.89%) 340. (0.00002) RY*( 5) H 17 s( 6.27%)p14.96( 93.73%) 341. (0.00239) RY*( 1) O 18 s( 0.44%)p99.99( 92.96%)d14.99( 6.60%) -0.0000 -0.0022 0.0661 0.0021 -0.0046 -0.0243 0.8593 -0.0436 -0.0285 -0.0025 -0.4299 -0.0207 -0.0512 0.0000 0.0000 0.0000 0.0000 0.1848 -0.1508 0.0000 0.0000 0.0000 0.0000 0.0379 -0.0869 0.0096 0.0016 342. (0.00163) RY*( 2) O 18 s( 0.00%)p 1.00( 94.23%)d 0.06( 5.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.9620 0.1286 0.0196 0.0000 0.0000 -0.0287 -0.0324 0.1720 -0.1621 0.0000 0.0000 0.0000 0.0000 343. (0.00064) RY*( 3) O 18 s( 42.96%)p 0.89( 38.17%)d 0.44( 18.87%) 0.0000 0.0020 0.6246 -0.1984 -0.0072 0.0237 0.2495 0.1071 -0.0969 -0.0046 0.4647 -0.2010 -0.2040 0.0000 0.0000 0.0000 0.0000 -0.2273 0.0235 0.0000 0.0000 0.0000 0.0000 -0.3548 0.0949 -0.0388 0.0082 344. (0.00029) RY*( 4) O 18 s( 12.22%)p 4.82( 58.85%)d 2.37( 28.92%) 0.0000 0.0054 0.3310 0.1123 -0.0016 0.0284 -0.1918 -0.1100 0.0899 0.0168 -0.5837 -0.4108 0.1448 0.0000 0.0000 0.0000 0.0000 -0.5127 0.0775 0.0000 0.0000 0.0000 0.0000 0.0616 0.0878 0.0919 0.0207 345. (0.00015) RY*( 5) O 18 s( 5.54%)p 7.82( 43.28%)d 9.24( 51.19%) -0.0000 -0.0096 0.2230 0.0682 -0.0302 -0.0313 -0.2834 0.0710 -0.1818 -0.0144 -0.1149 -0.5020 -0.2189 0.0000 0.0000 0.0000 0.0000 0.6786 -0.1501 0.0000 0.0000 0.0000 0.0000 0.0071 -0.0571 0.1451 -0.0670 346. (0.00014) RY*( 6) O 18 s( 0.00%)p 1.00( 12.88%)d 6.76( 87.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.1159 0.3386 -0.0183 0.0000 0.0000 0.6766 -0.1146 -0.5883 0.2329 0.0000 0.0000 0.0000 0.0000 347. (0.00012) RY*( 7) O 18 s( 3.14%)p10.16( 31.87%)d20.72( 65.00%) -0.0000 0.0225 0.0841 0.1542 0.0031 0.0008 0.1658 0.0701 0.0294 0.0628 0.4146 -0.2322 0.2360 0.0000 0.0000 0.0000 0.0000 -0.0988 -0.1505 0.0000 0.0000 0.0000 0.0000 0.7346 -0.0738 0.2679 0.0262 348. (0.00008) RY*( 8) O 18 s( 41.81%)p 1.03( 43.26%)d 0.36( 14.93%) 349. (0.00006) RY*( 9) O 18 s( 19.21%)p 2.03( 38.93%)d 2.18( 41.87%) 350. (0.00002) RY*(10) O 18 s( 64.89%)p 0.20( 13.04%)d 0.34( 22.07%) 351. (0.00002) RY*(11) O 18 s( 0.00%)p 1.00( 89.95%)d 0.11( 10.05%) 352. (0.00002) RY*(12) O 18 s( 5.58%)p12.18( 67.94%)d 4.75( 26.48%) 353. (0.00000) RY*(13) O 18 s( 0.47%)p99.99( 68.96%)d64.82( 30.56%) 354. (0.00000) RY*(14) O 18 s( 1.70%)p 2.49( 4.23%)d55.33( 94.07%) 355. (0.00000) RY*(15) O 18 s( 99.73%)p 0.00( 0.20%)d 0.00( 0.07%) 356. (0.00000) RY*(16) O 18 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 357. (0.00001) RY*(17) O 18 s( 0.00%)p 1.00( 1.58%)d62.29( 98.42%) 358. (0.00000) RY*(18) O 18 s( 0.00%)p 1.00( 1.66%)d59.19( 98.34%) 359. (0.00000) RY*(19) O 18 s( 1.05%)p91.32( 95.64%)d 3.16( 3.31%) 360. (0.00000) RY*(20) O 18 s( 0.85%)p 3.25( 2.76%)d99.99( 96.39%) 361. (0.00000) RY*(21) O 18 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 362. (0.00000) RY*(22) O 18 s( 0.48%)p 1.76( 0.84%)d99.99( 98.68%) 363. (0.00087) RY*( 1) H 19 s( 99.42%)p 0.01( 0.58%) -0.0026 0.9971 -0.0015 0.0609 -0.0455 0.0000 364. (0.00020) RY*( 2) H 19 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 365. (0.00017) RY*( 3) H 19 s( 84.42%)p 0.18( 15.58%) 0.0074 0.0178 0.9186 -0.3705 -0.1359 0.0000 366. (0.00004) RY*( 4) H 19 s( 1.83%)p53.73( 98.17%) 367. (0.00005) RY*( 5) H 19 s( 14.37%)p 5.96( 85.63%) 368. (0.00068) RY*( 1) H 20 s( 99.90%)p 0.00( 0.10%) -0.0021 0.9995 -0.0001 -0.0103 0.0305 0.0000 369. (0.00022) RY*( 2) H 20 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 370. (0.00014) RY*( 3) H 20 s( 90.77%)p 0.10( 9.23%) 0.0056 0.0084 0.9527 -0.0689 -0.2959 0.0000 371. (0.00005) RY*( 4) H 20 s( 8.93%)p10.20( 91.07%) 372. (0.00004) RY*( 5) H 20 s( 0.45%)p99.99( 99.55%) 373. (0.00108) RY*( 1) H 21 s( 98.94%)p 0.01( 1.06%) 0.0059 0.9947 -0.0032 0.0803 -0.0641 0.0000 374. (0.00066) RY*( 2) H 21 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 375. (0.00023) RY*( 3) H 21 s( 88.15%)p 0.13( 11.85%) 0.0039 0.0144 0.9387 -0.2894 -0.1864 0.0000 376. (0.00012) RY*( 4) H 21 s( 8.81%)p10.35( 91.19%) -0.0021 -0.0791 0.2861 0.9538 -0.0464 0.0000 377. (0.00003) RY*( 5) H 21 s( 4.14%)p23.13( 95.86%) 378. (0.00243) RY*( 1) O 22 s( 0.39%)p99.99( 97.04%)d 6.67( 2.58%) -0.0000 -0.0009 0.0354 0.0508 -0.0046 0.0176 -0.8934 0.0612 0.0294 0.0030 0.4074 -0.0044 0.0349 -0.0000 -0.0000 -0.0000 -0.0000 0.0673 -0.1210 -0.0000 -0.0000 -0.0000 -0.0000 0.0043 -0.0810 -0.0004 0.0009 379. (0.00214) RY*( 2) O 22 s( 0.00%)p 1.00( 96.78%)d 0.03( 3.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 0.9731 0.1441 0.0073 0.0000 0.0000 0.0501 0.0230 -0.0988 0.1392 0.0000 0.0000 0.0000 0.0000 380. (0.00040) RY*( 3) O 22 s( 60.09%)p 0.56( 33.48%)d 0.11( 6.43%) -0.0000 0.0008 0.7001 0.3327 0.0088 0.0144 -0.1509 -0.0960 -0.0160 0.0026 -0.4706 -0.2810 -0.0438 -0.0000 -0.0000 -0.0000 -0.0000 0.2333 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0640 -0.0689 -0.0255 -0.0202 381. (0.00021) RY*( 4) O 22 s( 3.54%)p11.49( 40.68%)d15.75( 55.78%) -0.0000 -0.0113 0.1851 -0.0310 0.0087 0.0426 0.3255 -0.0945 0.0284 0.0198 0.5367 0.0283 -0.0072 0.0000 0.0000 0.0000 0.0000 0.7155 -0.1256 0.0000 0.0000 0.0000 0.0000 0.1254 -0.0971 0.0627 -0.0326 382. (0.00011) RY*( 5) O 22 s( 2.54%)p27.47( 69.69%)d10.95( 27.77%) 0.0000 -0.0106 0.1177 -0.1042 0.0235 -0.0047 0.1146 0.0978 -0.1710 0.0319 0.3544 -0.7079 -0.1315 -0.0000 -0.0000 -0.0000 -0.0000 -0.1789 0.1803 -0.0000 -0.0000 -0.0000 -0.0000 -0.3534 0.0618 -0.2891 0.0301 383. (0.00008) RY*( 6) O 22 s( 0.00%)p 1.00( 4.40%)d21.71( 95.60%) 384. (0.00007) RY*( 7) O 22 s( 11.92%)p 2.70( 32.15%)d 4.69( 55.93%) 385. (0.00005) RY*( 8) O 22 s( 28.77%)p 1.33( 38.33%)d 1.14( 32.91%) 386. (0.00002) RY*( 9) O 22 s( 0.00%)p 1.00( 96.71%)d 0.03( 3.29%) 387. (0.00001) RY*(10) O 22 s( 5.88%)p15.70( 92.30%)d 0.31( 1.82%) 388. (0.00001) RY*(11) O 22 s( 4.99%)p12.59( 62.87%)d 6.44( 32.14%) 389. (0.00002) RY*(12) O 22 s( 73.32%)p 0.16( 11.65%)d 0.21( 15.04%) 390. (0.00002) RY*(13) O 22 s( 1.02%)p 7.35( 7.46%)d90.12( 91.52%) 391. (0.00000) RY*(14) O 22 s( 4.77%)p 0.79( 3.75%)d19.20( 91.48%) 392. (0.00000) RY*(15) O 22 s( 1.04%)p79.95( 83.19%)d15.15( 15.77%) 393. (0.00000) RY*(16) O 22 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 394. (0.00000) RY*(17) O 22 s( 0.00%)p 1.00( 1.00%)d98.88( 99.00%) 395. (0.00000) RY*(18) O 22 s( 0.00%)p 1.00( 1.63%)d60.42( 98.37%) 396. (0.00000) RY*(19) O 22 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 397. (0.00000) RY*(20) O 22 s( 1.37%)p13.29( 18.21%)d58.70( 80.42%) 398. (0.00000) RY*(21) O 22 s( 99.82%)p 0.00( 0.12%)d 0.00( 0.06%) 399. (0.00000) RY*(22) O 22 s( 0.60%)p16.52( 9.94%)d99.99( 89.46%) 400. (0.00086) RY*( 1) H 23 s( 97.02%)p 0.03( 2.98%) -0.0018 0.9850 -0.0040 -0.1577 0.0701 0.0000 401. (0.00012) RY*( 2) H 23 s( 64.70%)p 0.55( 35.30%) 0.0058 -0.0129 0.8042 0.1542 0.5738 0.0000 402. (0.00012) RY*( 3) H 23 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 403. (0.00010) RY*( 4) H 23 s( 21.17%)p 3.72( 78.83%) 404. (0.00002) RY*( 5) H 23 s( 17.13%)p 4.84( 82.87%) 405. (0.00084) RY*( 1) H 24 s( 95.68%)p 0.05( 4.32%) -0.0034 0.9782 -0.0002 -0.0767 0.1245 -0.1477 406. (0.00016) RY*( 2) H 24 s( 75.62%)p 0.32( 24.38%) -0.0005 0.0037 0.8696 0.2090 0.3803 0.2356 407. (0.00011) RY*( 3) H 24 s( 0.79%)p99.99( 99.21%) -0.0015 0.0786 -0.0417 0.9306 -0.2891 -0.2061 408. (0.00008) RY*( 4) H 24 s( 24.21%)p 3.13( 75.79%) 409. (0.00003) RY*( 5) H 24 s( 3.72%)p25.89( 96.28%) 410. (0.00084) RY*( 1) H 25 s( 95.68%)p 0.05( 4.32%) -0.0034 0.9782 -0.0002 -0.0767 0.1245 0.1477 411. (0.00016) RY*( 2) H 25 s( 75.62%)p 0.32( 24.38%) -0.0005 0.0037 0.8696 0.2090 0.3803 -0.2356 412. (0.00011) RY*( 3) H 25 s( 0.79%)p99.99( 99.21%) -0.0015 0.0786 -0.0417 0.9306 -0.2891 0.2061 413. (0.00008) RY*( 4) H 25 s( 24.21%)p 3.13( 75.79%) 414. (0.00003) RY*( 5) H 25 s( 3.72%)p25.89( 96.28%) 415. (0.05490) BD*( 1) C 1 - C 2 ( 49.35%) 0.7025* C 1 s( 27.47%)p 2.63( 72.38%)d 0.01( 0.15%) -0.0003 -0.5240 0.0055 0.0072 -0.0005 0.5560 -0.0034 -0.0075 -0.0003 -0.6438 0.0096 0.0073 -0.0006 0.0000 0.0000 -0.0000 0.0000 0.0347 -0.0013 -0.0000 0.0000 -0.0000 -0.0000 0.0011 0.0019 0.0181 0.0007 ( 50.65%) -0.7117* C 2 s( 35.85%)p 1.79( 64.12%)d 0.00( 0.03%) 0.0001 -0.5982 -0.0259 -0.0006 -0.0016 -0.5314 0.0002 0.0029 -0.0035 0.5984 0.0247 -0.0094 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0167 -0.0041 -0.0000 -0.0000 -0.0000 -0.0000 0.0060 0.0003 0.0036 -0.0017 416. (0.00297) BD*( 1) C 1 - H 23 ( 38.43%) 0.6199* C 1 s( 24.71%)p 3.04( 75.21%)d 0.00( 0.08%) 0.0000 -0.4971 -0.0001 -0.0045 -0.0004 -0.8140 -0.0020 -0.0059 0.0012 -0.2989 -0.0129 0.0019 -0.0008 0.0000 0.0000 -0.0000 0.0000 -0.0160 -0.0060 -0.0000 0.0000 -0.0000 -0.0000 -0.0136 -0.0049 0.0159 0.0020 ( 61.57%) -0.7847* H 23 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0001 -0.0004 0.0138 0.0069 -0.0000 417. (0.00564) BD*( 1) C 1 - H 24 ( 39.42%) 0.6279* C 1 s( 23.89%)p 3.18( 76.00%)d 0.00( 0.11%) -0.0001 0.4888 0.0015 0.0014 -0.0004 -0.1158 -0.0144 0.0032 -0.0010 -0.4971 0.0053 -0.0024 0.0010 0.7066 0.0017 0.0011 0.0013 0.0057 0.0007 -0.0148 0.0032 -0.0221 -0.0051 -0.0068 -0.0012 0.0150 0.0032 ( 60.58%) -0.7783* H 24 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0008 0.0001 0.0014 0.0080 -0.0121 418. (0.00564) BD*( 1) C 1 - H 25 ( 39.42%) 0.6279* C 1 s( 23.89%)p 3.18( 76.00%)d 0.00( 0.11%) -0.0001 0.4888 0.0015 0.0014 -0.0004 -0.1158 -0.0144 0.0032 -0.0010 -0.4971 0.0053 -0.0024 0.0010 -0.7066 -0.0017 -0.0011 -0.0013 0.0057 0.0007 0.0148 -0.0032 0.0221 0.0051 -0.0068 -0.0012 0.0150 0.0032 ( 60.58%) -0.7783* H 25 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0008 0.0001 0.0014 0.0080 0.0121 419. (0.07860) BD*( 1) C 2 - N 3 ( 63.44%) 0.7965* C 2 s( 30.94%)p 2.23( 68.96%)d 0.00( 0.10%) 0.0001 0.5562 -0.0043 0.0034 -0.0008 -0.8129 0.0221 0.0022 -0.0057 -0.1673 0.0147 -0.0016 0.0004 0.0000 0.0000 0.0000 0.0000 0.0135 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0250 -0.0045 -0.0116 0.0054 ( 36.56%) -0.6046* N 3 s( 36.85%)p 1.71( 63.01%)d 0.00( 0.13%) -0.0000 0.6071 0.0031 0.0005 0.0001 0.7572 -0.0060 -0.0034 -0.0011 0.2381 0.0084 0.0028 0.0012 0.0000 0.0000 0.0000 0.0000 0.0181 0.0012 0.0000 0.0000 0.0000 0.0000 0.0219 0.0028 -0.0229 0.0013 420. (0.01435) BD*( 1) C 2 - O 22 ( 64.72%) 0.8045* C 2 s( 33.22%)p 2.01( 66.68%)d 0.00( 0.10%) 0.0000 0.5754 -0.0333 -0.0042 -0.0023 0.2312 -0.0227 -0.0023 -0.0033 0.7810 -0.0523 -0.0070 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0131 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0238 0.0047 -0.0133 0.0055 ( 35.28%) -0.5940* O 22 s( 41.14%)p 1.42( 58.35%)d 0.01( 0.51%) 0.0000 0.6413 0.0102 -0.0034 -0.0001 -0.2444 0.0029 -0.0009 0.0006 -0.7235 0.0173 -0.0011 0.0018 0.0000 0.0000 0.0000 0.0000 0.0390 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0486 -0.0034 -0.0349 -0.0021 421. (0.27421) BD*( 2) C 2 - O 22 ( 70.11%) 0.8373* C 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0339 0.0230 -0.0163 0.0000 0.0000 0.0098 -0.0013 0.0380 0.0039 0.0000 0.0000 0.0000 0.0000 ( 29.89%) -0.5467* O 22 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0090 0.0076 -0.0017 0.0000 0.0000 -0.0201 -0.0001 -0.0579 -0.0004 0.0000 0.0000 0.0000 0.0000 422. (0.03147) BD*( 1) N 3 - C 4 ( 38.10%) 0.6172* N 3 s( 37.29%)p 1.68( 62.61%)d 0.00( 0.09%) 0.0001 -0.6107 -0.0061 -0.0010 -0.0003 0.6373 -0.0095 -0.0077 0.0004 -0.4688 -0.0043 0.0006 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0198 0.0040 -0.0000 -0.0000 -0.0000 -0.0000 -0.0045 -0.0018 0.0217 -0.0008 ( 61.90%) -0.7868* C 4 s( 27.01%)p 2.70( 72.90%)d 0.00( 0.08%) 0.0001 -0.5194 0.0177 -0.0008 0.0006 -0.7185 0.0165 0.0018 0.0025 0.4606 -0.0198 0.0016 -0.0023 -0.0000 -0.0000 -0.0000 -0.0000 0.0203 -0.0092 -0.0000 -0.0000 -0.0000 -0.0000 -0.0086 0.0031 0.0157 0.0012 423. (0.01529) BD*( 1) N 3 - H 21 ( 30.25%) 0.5500* N 3 s( 25.68%)p 2.89( 74.21%)d 0.00( 0.11%) -0.0004 0.5068 -0.0058 -0.0020 -0.0004 -0.1393 -0.0018 -0.0013 -0.0007 -0.8500 0.0120 -0.0012 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0062 0.0028 -0.0000 -0.0000 -0.0000 -0.0000 -0.0208 -0.0066 -0.0231 0.0022 ( 69.75%) -0.8352* H 21 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0048 0.0009 0.0026 0.0212 -0.0000 424. (0.02071) BD*( 1) C 4 - C 5 ( 48.86%) 0.6990* C 4 s( 35.79%)p 1.79( 64.14%)d 0.00( 0.07%) 0.0000 -0.5983 -0.0030 -0.0001 0.0001 0.6916 0.0167 -0.0061 0.0016 0.4030 -0.0181 -0.0008 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0167 0.0029 -0.0000 -0.0000 -0.0000 -0.0000 -0.0057 0.0051 0.0149 0.0106 ( 51.14%) -0.7151* C 5 s( 35.36%)p 1.82( 64.51%)d 0.00( 0.13%) -0.0001 -0.5946 0.0067 -0.0003 -0.0012 -0.7207 0.0233 0.0095 -0.0002 -0.3531 -0.0179 0.0080 -0.0031 -0.0000 -0.0000 -0.0000 -0.0000 -0.0186 -0.0079 -0.0000 -0.0000 -0.0000 -0.0000 -0.0071 -0.0070 0.0276 -0.0031 425. (0.40112) BD*( 2) C 4 - C 5 ( 51.09%) 0.7148* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9997 0.0135 0.0114 0.0006 -0.0000 0.0000 -0.0164 -0.0022 -0.0024 0.0012 0.0000 0.0000 0.0000 0.0000 ( 48.91%) -0.6994* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0135 0.0152 0.0033 -0.0000 0.0000 0.0116 0.0018 0.0145 0.0033 -0.0000 -0.0000 -0.0000 0.0000 426. (0.02328) BD*( 1) C 4 - C 9 ( 48.53%) 0.6966* C 4 s( 37.00%)p 1.70( 62.95%)d 0.00( 0.05%) 0.0000 -0.6083 -0.0061 0.0010 -0.0004 -0.0665 0.0180 -0.0010 -0.0007 -0.7904 -0.0045 0.0054 -0.0022 -0.0000 -0.0000 -0.0000 -0.0000 -0.0032 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0149 -0.0061 0.0129 0.0086 ( 51.47%) -0.7174* C 9 s( 34.13%)p 1.93( 65.74%)d 0.00( 0.13%) -0.0001 -0.5841 0.0083 0.0003 -0.0007 -0.0175 0.0263 -0.0038 0.0028 0.8100 -0.0112 -0.0122 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0063 0.0019 -0.0000 -0.0000 -0.0000 -0.0000 0.0217 0.0092 0.0265 -0.0036 427. (0.01389) BD*( 1) C 5 - C 6 ( 49.90%) 0.7064* C 5 s( 36.55%)p 1.73( 63.35%)d 0.00( 0.11%) 0.0000 -0.6043 0.0165 0.0008 0.0002 0.6911 -0.0318 -0.0088 0.0008 -0.3924 -0.0244 0.0095 -0.0023 -0.0000 -0.0000 -0.0000 -0.0000 0.0165 0.0091 -0.0000 -0.0000 -0.0000 -0.0000 0.0010 -0.0075 0.0255 -0.0026 ( 50.10%) -0.7078* C 6 s( 35.77%)p 1.79( 64.11%)d 0.00( 0.11%) 0.0002 -0.5978 0.0195 -0.0001 0.0003 -0.6839 -0.0036 0.0116 -0.0018 0.4141 -0.0422 -0.0009 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 0.0119 0.0096 -0.0000 -0.0000 -0.0000 -0.0000 -0.0149 -0.0038 0.0257 -0.0032 428. (0.01381) BD*( 1) C 5 - H 20 ( 39.96%) 0.6321* C 5 s( 27.93%)p 2.58( 72.02%)d 0.00( 0.05%) -0.0004 0.5282 0.0194 0.0001 -0.0009 -0.0197 0.0117 -0.0043 0.0003 -0.8483 -0.0083 0.0004 0.0037 -0.0000 -0.0000 -0.0000 -0.0000 -0.0032 0.0020 -0.0000 -0.0000 -0.0000 -0.0000 -0.0113 -0.0125 -0.0131 -0.0013 ( 60.04%) -0.7749* H 20 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0006 0.0012 0.0207 -0.0000 429. (0.02732) BD*( 1) C 6 - C 7 ( 50.55%) 0.7110* C 6 s( 34.04%)p 1.93( 65.83%)d 0.00( 0.13%) 0.0000 0.5834 -0.0074 -0.0004 0.0009 -0.0194 0.0291 -0.0040 0.0027 0.8104 -0.0109 -0.0115 0.0019 0.0000 0.0000 0.0000 0.0000 0.0064 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.0224 -0.0087 -0.0260 0.0032 ( 49.45%) -0.7032* C 7 s( 39.21%)p 1.55( 60.73%)d 0.00( 0.05%) 0.0000 0.6262 0.0059 -0.0011 -0.0000 -0.1003 0.0141 -0.0003 0.0003 -0.7727 0.0010 0.0076 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0022 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0143 0.0085 -0.0144 -0.0050 430. (0.38555) BD*( 2) C 6 - C 7 ( 51.20%) 0.7155* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0142 0.0145 0.0032 0.0000 0.0000 0.0138 -0.0008 0.0197 0.0023 0.0000 0.0000 0.0000 0.0000 ( 48.80%) -0.6986* 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0157 0.0099 0.0089 0.0000 0.0000 0.0065 0.0022 -0.0122 0.0033 0.0000 0.0000 0.0000 0.0000 431. (0.01397) BD*( 1) C 6 - H 19 ( 37.45%) 0.6120* C 6 s( 30.07%)p 2.32( 69.89%)d 0.00( 0.05%) -0.0003 0.5479 0.0208 0.0000 -0.0005 -0.7275 -0.0065 0.0026 0.0034 -0.4117 -0.0059 -0.0025 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0127 0.0076 -0.0000 -0.0000 -0.0000 -0.0000 0.0090 0.0050 -0.0125 -0.0010 ( 62.55%) -0.7909* H 19 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0019 0.0005 0.0184 0.0083 -0.0000 432. (0.02130) BD*( 1) C 7 - C 8 ( 49.36%) 0.7026* C 7 s( 37.19%)p 1.69( 62.75%)d 0.00( 0.06%) 0.0001 -0.6098 0.0001 0.0009 0.0001 -0.6788 -0.0208 0.0080 0.0007 -0.4067 0.0267 0.0011 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0156 0.0058 -0.0000 -0.0000 -0.0000 -0.0000 -0.0047 0.0063 0.0161 0.0062 ( 50.64%) -0.7116* C 8 s( 34.80%)p 1.87( 65.07%)d 0.00( 0.13%) -0.0001 -0.5899 0.0092 0.0006 -0.0007 0.7196 -0.0274 -0.0080 0.0012 0.3628 0.0204 -0.0083 0.0030 -0.0000 -0.0000 -0.0000 -0.0000 -0.0205 -0.0074 0.0000 -0.0000 0.0000 0.0000 -0.0073 -0.0061 0.0272 -0.0036 433. (0.04023) BD*( 1) C 7 - O 12 ( 69.06%) 0.8310* C 7 s( 23.36%)p 3.27( 76.44%)d 0.01( 0.19%) -0.0002 0.4831 -0.0150 0.0035 -0.0002 -0.7262 0.0097 0.0003 0.0085 0.4857 -0.0319 0.0014 -0.0071 0.0000 0.0000 0.0000 0.0000 -0.0298 0.0177 0.0000 0.0000 0.0000 0.0000 0.0181 0.0035 -0.0187 0.0074 ( 30.94%) -0.5563* O 12 s( 34.04%)p 1.94( 65.92%)d 0.00( 0.05%) -0.0001 0.5834 0.0039 0.0005 -0.0001 0.6133 -0.0095 -0.0069 0.0024 -0.5318 -0.0002 0.0043 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0050 0.0000 0.0000 0.0000 0.0000 -0.0071 0.0001 -0.0118 -0.0012 434. (0.01313) BD*( 1) C 8 - C 9 ( 49.84%) 0.7060* C 8 s( 36.47%)p 1.74( 63.42%)d 0.00( 0.11%) 0.0001 -0.6037 0.0165 0.0006 0.0004 -0.6923 0.0325 0.0079 -0.0004 0.3913 0.0254 -0.0096 0.0026 -0.0000 -0.0000 -0.0000 -0.0000 0.0176 0.0088 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0072 0.0251 -0.0028 ( 50.16%) -0.7083* C 9 s( 35.75%)p 1.79( 64.14%)d 0.00( 0.11%) 0.0000 -0.5977 0.0175 0.0005 0.0003 0.6826 0.0048 -0.0122 0.0021 -0.4163 0.0430 0.0005 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0117 0.0097 -0.0000 -0.0000 -0.0000 -0.0000 -0.0151 -0.0038 0.0247 -0.0029 435. (0.32453) BD*( 2) C 8 - C 9 ( 49.91%) 0.7065* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.9994 -0.0192 -0.0201 -0.0011 -0.0000 -0.0000 -0.0030 -0.0071 0.0182 0.0026 0.0000 0.0000 0.0000 -0.0000 ( 50.09%) -0.7077* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.9994 -0.0158 -0.0222 -0.0013 -0.0000 -0.0000 0.0190 0.0049 0.0063 -0.0045 -0.0000 0.0000 -0.0000 -0.0000 436. (0.01266) BD*( 1) C 8 - H 11 ( 39.04%) 0.6248* C 8 s( 28.59%)p 2.50( 71.37%)d 0.00( 0.04%) 0.0003 -0.5343 -0.0209 -0.0010 0.0002 -0.0117 0.0042 -0.0023 -0.0020 -0.8446 -0.0090 -0.0003 0.0039 -0.0000 -0.0000 -0.0000 -0.0000 0.0021 -0.0006 0.0000 -0.0000 0.0000 0.0000 0.0116 0.0119 0.0130 0.0010 ( 60.96%) -0.7808* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0006 -0.0002 0.0205 -0.0000 437. (0.01448) BD*( 1) C 9 - H 10 ( 37.36%) 0.6112* C 9 s( 29.99%)p 2.33( 69.96%)d 0.00( 0.05%) 0.0003 -0.5472 -0.0203 -0.0004 0.0003 -0.7288 -0.0066 0.0047 0.0035 -0.4103 -0.0049 -0.0032 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0112 -0.0082 -0.0000 -0.0000 -0.0000 -0.0000 -0.0103 -0.0045 0.0127 0.0005 ( 62.64%) -0.7915* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0021 -0.0005 0.0189 0.0073 -0.0000 438. (0.11197) BD*( 1) O 12 - C 13 ( 30.13%) 0.5489* O 12 s( 33.10%)p 2.02( 66.82%)d 0.00( 0.07%) -0.0000 0.5754 0.0015 -0.0008 -0.0002 -0.7742 0.0081 0.0035 -0.0002 -0.2623 -0.0031 0.0018 0.0029 -0.0000 -0.0000 -0.0000 -0.0000 0.0198 0.0030 -0.0000 -0.0000 -0.0000 -0.0000 0.0111 0.0027 -0.0140 -0.0008 ( 69.87%) -0.8359* C 13 s( 27.01%)p 2.69( 72.75%)d 0.01( 0.23%) 0.0001 0.5197 0.0014 0.0034 -0.0007 0.8406 -0.0204 -0.0010 -0.0102 0.1399 -0.0295 0.0023 -0.0034 -0.0000 -0.0000 -0.0000 -0.0000 0.0180 -0.0059 -0.0000 -0.0000 -0.0000 -0.0000 0.0392 -0.0061 -0.0190 0.0068 439. (0.05067) BD*( 1) C 13 - C 14 ( 50.53%) 0.7108* C 13 s( 38.53%)p 1.59( 61.43%)d 0.00( 0.04%) -0.0002 0.6203 0.0223 0.0002 0.0019 -0.4849 -0.0070 0.0047 0.0034 0.6154 0.0159 -0.0098 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0158 0.0059 0.0000 0.0000 0.0000 0.0000 -0.0086 0.0006 -0.0013 0.0031 ( 49.47%) -0.7034* C 14 s( 26.92%)p 2.71( 72.91%)d 0.01( 0.17%) 0.0003 0.5187 -0.0104 -0.0049 0.0005 0.5033 -0.0063 -0.0053 0.0009 -0.6896 0.0103 0.0077 -0.0015 -0.0000 -0.0000 -0.0000 -0.0000 -0.0369 0.0025 -0.0000 0.0000 -0.0000 -0.0000 -0.0080 -0.0013 -0.0171 -0.0016 440. (0.02250) BD*( 1) C 13 - O 18 ( 65.39%) 0.8086* C 13 s( 34.49%)p 1.90( 65.41%)d 0.00( 0.10%) -0.0001 -0.5863 0.0337 0.0023 0.0031 0.2308 -0.0264 -0.0036 0.0039 0.7725 -0.0570 -0.0077 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0144 0.0046 0.0000 0.0000 0.0000 0.0000 0.0239 -0.0066 0.0117 -0.0083 ( 34.61%) -0.5883* O 18 s( 41.82%)p 1.38( 57.62%)d 0.01( 0.56%) -0.0000 -0.6466 0.0092 0.0038 0.0002 -0.2579 0.0032 -0.0006 0.0010 -0.7137 0.0164 -0.0008 0.0026 0.0000 0.0000 0.0000 0.0000 -0.0431 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0490 0.0034 0.0360 0.0024 441. (0.21681) BD*( 2) C 13 - O 18 ( 69.77%) 0.8353* C 13 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0262 0.0155 0.0203 0.0000 0.0000 -0.0086 0.0036 -0.0399 -0.0018 0.0000 0.0000 0.0000 0.0000 ( 30.23%) -0.5498* O 18 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0089 0.0054 -0.0021 0.0000 0.0000 0.0223 0.0002 0.0595 0.0007 0.0000 0.0000 0.0000 0.0000 442. (0.00381) BD*( 1) C 14 - H 15 ( 38.90%) 0.6237* C 14 s( 24.88%)p 3.02( 75.03%)d 0.00( 0.08%) -0.0001 0.4988 0.0052 0.0033 0.0004 -0.8339 0.0010 -0.0045 0.0024 -0.2341 -0.0121 0.0025 -0.0013 -0.0000 -0.0000 -0.0000 -0.0000 0.0150 0.0043 -0.0000 0.0000 -0.0000 -0.0000 0.0148 0.0062 -0.0175 -0.0015 ( 61.10%) -0.7817* H 15 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0000 0.0003 0.0146 0.0055 -0.0000 443. (0.00517) BD*( 1) C 14 - H 16 ( 38.88%) 0.6236* C 14 s( 24.09%)p 3.15( 75.81%)d 0.00( 0.10%) 0.0001 -0.4908 -0.0010 -0.0009 0.0004 -0.1577 -0.0090 0.0026 0.0000 -0.4835 0.0057 -0.0022 0.0013 -0.7066 -0.0060 -0.0016 -0.0016 -0.0059 -0.0017 -0.0167 0.0023 -0.0194 -0.0056 0.0049 0.0011 -0.0158 -0.0028 ( 61.12%) -0.7818* H 16 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0001 0.0036 0.0080 0.0119 444. (0.00517) BD*( 1) C 14 - H 17 ( 38.88%) 0.6236* C 14 s( 24.09%)p 3.15( 75.81%)d 0.00( 0.10%) 0.0001 -0.4908 -0.0010 -0.0009 0.0004 -0.1577 -0.0090 0.0026 0.0000 -0.4835 0.0057 -0.0022 0.0013 0.7066 0.0060 0.0016 0.0016 -0.0059 -0.0017 0.0167 -0.0023 0.0194 0.0056 0.0049 0.0011 -0.0158 -0.0028 ( 61.12%) -0.7818* H 17 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0001 0.0036 0.0080 -0.0119 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 129.7 90.0 131.0 1.2 90.0 310.9 1.1 3. BD ( 1) C 1 - H 24 36.0 257.4 35.6 255.5 1.2 -- -- -- 4. BD ( 1) C 1 - H 25 144.0 257.4 144.4 255.5 1.2 -- -- -- 5. BD ( 1) C 2 - N 3 90.0 196.0 90.0 191.0 5.1 90.0 18.6 2.5 6. BD ( 1) C 2 - O 22 90.0 72.2 90.0 74.3 2.1 90.0 251.1 1.1 7. BD ( 2) C 2 - O 22 90.0 72.2 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) N 3 - C 4 90.0 145.4 90.0 142.7 2.7 90.0 327.8 2.3 11. BD ( 2) C 4 - C 5 90.0 207.8 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) C 4 - C 9 90.0 89.0 90.0 86.4 2.7 -- -- -- 13. BD ( 1) C 5 - C 6 90.0 149.7 90.0 147.8 1.9 90.0 331.4 1.7 14. BD ( 1) C 5 - H 20 90.0 268.2 90.0 269.2 1.0 -- -- -- 15. BD ( 1) C 6 - C 7 90.0 88.4 90.0 89.4 1.0 90.0 263.6 4.8 16. BD ( 2) C 6 - C 7 90.0 88.4 0.0 0.0 90.0 0.0 0.0 90.0 19. BD ( 1) C 7 - O 12 90.0 142.1 90.0 147.7 5.6 90.0 318.7 3.4 20. BD ( 1) C 8 - C 9 90.0 329.5 90.0 327.9 1.7 90.0 151.2 1.7 21. BD ( 2) C 8 - C 9 90.0 329.5 0.0 0.0 90.0 0.0 0.0 90.0 23. BD ( 1) C 9 - H 10 90.0 28.9 90.0 29.9 1.0 -- -- -- 24. BD ( 1) O 12 - C 13 90.0 196.5 90.0 198.9 2.4 90.0 7.7 8.8 25. BD ( 1) C 13 - C 14 90.0 125.9 90.0 128.0 2.1 -- -- -- 26. BD ( 1) C 13 - O 18 90.0 251.1 90.0 253.8 2.7 90.0 69.9 1.2 27. BD ( 2) C 13 - O 18 90.0 251.1 0.0 0.0 90.0 0.0 0.0 90.0 29. BD ( 1) C 14 - H 16 36.3 71.3 35.3 71.1 1.0 -- -- -- 30. BD ( 1) C 14 - H 17 143.7 71.3 144.7 71.1 1.0 -- -- -- 45. LP ( 1) N 3 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 1) O 12 -- -- 90.0 78.9 -- -- -- -- 47. LP ( 2) O 12 -- -- 0.0 0.0 -- -- -- -- 48. LP ( 1) O 18 -- -- 90.0 250.9 -- -- -- -- 49. LP ( 2) O 18 -- -- 90.0 160.7 -- -- -- -- 50. LP ( 1) O 22 -- -- 90.0 69.8 -- -- -- -- 51. LP ( 2) O 22 -- -- 90.0 160.9 -- -- -- -- 421. BD*( 2) C 2 - O 22 90.0 72.2 0.0 0.0 90.0 0.0 0.0 90.0 425. BD*( 2) C 4 - C 5 90.0 207.8 0.0 0.0 90.0 0.0 0.0 90.0 430. BD*( 2) C 6 - C 7 90.0 88.4 0.0 0.0 90.0 0.0 0.0 90.0 435. BD*( 2) C 8 - C 9 90.0 329.5 0.0 0.0 90.0 0.0 0.0 90.0 438. BD*( 1) O 12 - C 13 90.0 196.5 90.0 198.9 2.4 90.0 7.7 8.8 441. BD*( 2) C 13 - O 18 90.0 251.1 0.0 0.0 90.0 0.0 0.0 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 / 96. RY*( 1) N 3 1.00 1.67 0.036 1. BD ( 1) C 1 - C 2 /378. RY*( 1) O 22 0.92 1.73 0.036 1. BD ( 1) C 1 - C 2 /420. BD*( 1) C 2 - O 22 1.03 1.26 0.032 1. BD ( 1) C 1 - C 2 /422. BD*( 1) N 3 - C 4 4.56 1.05 0.062 2. BD ( 1) C 1 - H 23 /419. BD*( 1) C 2 - N 3 4.15 0.96 0.057 2. BD ( 1) C 1 - H 23 /420. BD*( 1) C 2 - O 22 0.66 1.13 0.024 3. BD ( 1) C 1 - H 24 /420. BD*( 1) C 2 - O 22 2.06 1.13 0.043 3. BD ( 1) C 1 - H 24 /421. BD*( 2) C 2 - O 22 4.32 0.53 0.046 4. BD ( 1) C 1 - H 25 /420. BD*( 1) C 2 - O 22 2.06 1.13 0.043 4. BD ( 1) C 1 - H 25 /421. BD*( 2) C 2 - O 22 4.32 0.53 0.046 5. BD ( 1) C 2 - N 3 / 52. RY*( 1) C 1 0.76 1.61 0.031 5. BD ( 1) C 2 - N 3 /118. RY*( 1) C 4 1.88 2.25 0.058 5. BD ( 1) C 2 - N 3 /119. RY*( 2) C 4 0.73 2.20 0.036 5. BD ( 1) C 2 - N 3 /378. RY*( 1) O 22 0.54 1.92 0.029 5. BD ( 1) C 2 - N 3 /420. BD*( 1) C 2 - O 22 0.81 1.44 0.031 5. BD ( 1) C 2 - N 3 /422. BD*( 1) N 3 - C 4 1.64 1.24 0.040 5. BD ( 1) C 2 - N 3 /424. BD*( 1) C 4 - C 5 1.50 1.39 0.041 6. BD ( 1) C 2 - O 22 / 74. RY*( 1) C 2 1.49 2.14 0.050 6. BD ( 1) C 2 - O 22 /415. BD*( 1) C 1 - C 2 1.21 1.43 0.038 6. BD ( 1) C 2 - O 22 /419. BD*( 1) C 2 - N 3 0.89 1.51 0.033 6. BD ( 1) C 2 - O 22 /423. BD*( 1) N 3 - H 21 1.21 1.45 0.038 7. BD ( 2) C 2 - O 22 / 97. RY*( 2) N 3 0.81 1.12 0.027 7. BD ( 2) C 2 - O 22 /417. BD*( 1) C 1 - H 24 1.41 0.75 0.029 7. BD ( 2) C 2 - O 22 /418. BD*( 1) C 1 - H 25 1.41 0.75 0.029 7. BD ( 2) C 2 - O 22 /421. BD*( 2) C 2 - O 22 0.70 0.38 0.016 8. BD ( 1) N 3 - C 4 / 74. RY*( 1) C 2 1.55 1.88 0.048 8. BD ( 1) N 3 - C 4 /140. RY*( 1) C 5 0.92 2.10 0.039 8. BD ( 1) N 3 - C 4 /228. RY*( 1) C 9 0.55 2.13 0.031 8. BD ( 1) N 3 - C 4 /415. BD*( 1) C 1 - C 2 1.40 1.17 0.037 8. BD ( 1) N 3 - C 4 /419. BD*( 1) C 2 - N 3 1.40 1.25 0.038 8. BD ( 1) N 3 - C 4 /424. BD*( 1) C 4 - C 5 1.16 1.37 0.036 8. BD ( 1) N 3 - C 4 /426. BD*( 1) C 4 - C 9 1.44 1.37 0.040 8. BD ( 1) N 3 - C 4 /427. BD*( 1) C 5 - C 6 1.52 1.38 0.041 8. BD ( 1) N 3 - C 4 /434. BD*( 1) C 8 - C 9 1.20 1.39 0.036 9. BD ( 1) N 3 - H 21 / 75. RY*( 2) C 2 1.13 2.22 0.045 9. BD ( 1) N 3 - H 21 / 77. RY*( 4) C 2 0.67 3.03 0.040 9. BD ( 1) N 3 - H 21 /118. RY*( 1) C 4 1.86 2.08 0.056 9. BD ( 1) N 3 - H 21 /420. BD*( 1) C 2 - O 22 4.36 1.28 0.067 9. BD ( 1) N 3 - H 21 /426. BD*( 1) C 4 - C 9 3.86 1.23 0.062 10. BD ( 1) C 4 - C 5 / 96. RY*( 1) N 3 0.93 1.73 0.036 10. BD ( 1) C 4 - C 5 /162. RY*( 1) C 6 1.60 2.02 0.051 10. BD ( 1) C 4 - C 5 /163. RY*( 2) C 6 1.36 2.01 0.047 10. BD ( 1) C 4 - C 5 /228. RY*( 1) C 9 0.98 2.03 0.040 10. BD ( 1) C 4 - C 5 /229. RY*( 2) C 9 0.72 2.01 0.034 10. BD ( 1) C 4 - C 5 /419. BD*( 1) C 2 - N 3 3.00 1.15 0.053 10. BD ( 1) C 4 - C 5 /422. BD*( 1) N 3 - C 4 1.14 1.11 0.032 10. BD ( 1) C 4 - C 5 /426. BD*( 1) C 4 - C 9 4.14 1.27 0.065 10. BD ( 1) C 4 - C 5 /427. BD*( 1) C 5 - C 6 2.89 1.28 0.054 10. BD ( 1) C 4 - C 5 /428. BD*( 1) C 5 - H 20 1.02 1.12 0.030 10. BD ( 1) C 4 - C 5 /431. BD*( 1) C 6 - H 19 2.00 1.16 0.043 10. BD ( 1) C 4 - C 5 /437. BD*( 1) C 9 - H 10 2.28 1.17 0.046 11. BD ( 2) C 4 - C 5 / 97. RY*( 2) N 3 1.32 1.01 0.036 11. BD ( 2) C 4 - C 5 /166. RY*( 5) C 6 0.65 2.48 0.039 11. BD ( 2) C 4 - C 5 /230. RY*( 3) C 9 1.50 0.69 0.031 11. BD ( 2) C 4 - C 5 /430. BD*( 2) C 6 - C 7 20.66 0.29 0.069 11. BD ( 2) C 4 - C 5 /435. BD*( 2) C 8 - C 9 18.26 0.29 0.066 12. BD ( 1) C 4 - C 9 / 96. RY*( 1) N 3 0.81 1.72 0.033 12. BD ( 1) C 4 - C 9 /102. RY*( 7) N 3 0.74 2.50 0.039 12. BD ( 1) C 4 - C 9 /140. RY*( 1) C 5 1.13 2.00 0.043 12. BD ( 1) C 4 - C 9 /141. RY*( 2) C 5 0.51 1.97 0.028 12. BD ( 1) C 4 - C 9 /206. RY*( 1) C 8 0.87 1.99 0.037 12. BD ( 1) C 4 - C 9 /207. RY*( 2) C 8 2.07 1.91 0.057 12. BD ( 1) C 4 - C 9 /422. BD*( 1) N 3 - C 4 1.41 1.11 0.035 12. BD ( 1) C 4 - C 9 /423. BD*( 1) N 3 - H 21 1.98 1.08 0.042 12. BD ( 1) C 4 - C 9 /424. BD*( 1) C 4 - C 5 4.28 1.26 0.066 12. BD ( 1) C 4 - C 9 /428. BD*( 1) C 5 - H 20 2.34 1.12 0.046 12. BD ( 1) C 4 - C 9 /434. BD*( 1) C 8 - C 9 2.63 1.28 0.052 12. BD ( 1) C 4 - C 9 /436. BD*( 1) C 8 - H 11 2.27 1.13 0.045 12. BD ( 1) C 4 - C 9 /437. BD*( 1) C 9 - H 10 1.22 1.16 0.034 13. BD ( 1) C 5 - C 6 /118. RY*( 1) C 4 0.58 2.12 0.031 13. BD ( 1) C 5 - C 6 /119. RY*( 2) C 4 2.10 2.07 0.059 13. BD ( 1) C 5 - C 6 /185. RY*( 2) C 7 1.86 2.26 0.058 13. BD ( 1) C 5 - C 6 /422. BD*( 1) N 3 - C 4 3.83 1.11 0.058 13. BD ( 1) C 5 - C 6 /424. BD*( 1) C 4 - C 5 3.28 1.26 0.058 13. BD ( 1) C 5 - C 6 /428. BD*( 1) C 5 - H 20 1.09 1.12 0.031 13. BD ( 1) C 5 - C 6 /429. BD*( 1) C 6 - C 7 3.03 1.27 0.055 13. BD ( 1) C 5 - C 6 /431. BD*( 1) C 6 - H 19 1.25 1.16 0.034 13. BD ( 1) C 5 - C 6 /433. BD*( 1) C 7 - O 12 5.58 1.01 0.067 14. BD ( 1) C 5 - H 20 /118. RY*( 1) C 4 0.81 1.94 0.036 14. BD ( 1) C 5 - H 20 /119. RY*( 2) C 4 0.88 1.89 0.037 14. BD ( 1) C 5 - H 20 /122. RY*( 5) C 4 0.57 2.87 0.036 14. BD ( 1) C 5 - H 20 /162. RY*( 1) C 6 1.36 1.84 0.045 14. BD ( 1) C 5 - H 20 /422. BD*( 1) N 3 - C 4 0.89 0.93 0.026 14. BD ( 1) C 5 - H 20 /426. BD*( 1) C 4 - C 9 4.23 1.09 0.060 14. BD ( 1) C 5 - H 20 /427. BD*( 1) C 5 - C 6 0.78 1.10 0.026 14. BD ( 1) C 5 - H 20 /429. BD*( 1) C 6 - C 7 3.65 1.09 0.056 15. BD ( 1) C 6 - C 7 /140. RY*( 1) C 5 1.01 2.01 0.040 15. BD ( 1) C 6 - C 7 /141. RY*( 2) C 5 1.82 1.99 0.054 15. BD ( 1) C 6 - C 7 /206. RY*( 1) C 8 1.52 2.00 0.049 15. BD ( 1) C 6 - C 7 /207. RY*( 2) C 8 0.61 1.93 0.031 15. BD ( 1) C 6 - C 7 /260. RY*( 1) O 12 0.57 1.37 0.025 15. BD ( 1) C 6 - C 7 /427. BD*( 1) C 5 - C 6 2.71 1.29 0.053 15. BD ( 1) C 6 - C 7 /428. BD*( 1) C 5 - H 20 2.37 1.13 0.046 15. BD ( 1) C 6 - C 7 /431. BD*( 1) C 6 - H 19 1.35 1.17 0.036 15. BD ( 1) C 6 - C 7 /432. BD*( 1) C 7 - C 8 4.37 1.28 0.067 15. BD ( 1) C 6 - C 7 /436. BD*( 1) C 8 - H 11 2.04 1.14 0.043 16. BD ( 2) C 6 - C 7 /144. RY*( 5) C 5 0.63 2.26 0.037 16. BD ( 2) C 6 - C 7 /208. RY*( 3) C 8 1.55 1.04 0.039 16. BD ( 2) C 6 - C 7 /261. RY*( 2) O 12 1.15 1.17 0.036 16. BD ( 2) C 6 - C 7 /425. BD*( 2) C 4 - C 5 19.31 0.28 0.067 16. BD ( 2) C 6 - C 7 /435. BD*( 2) C 8 - C 9 20.02 0.29 0.069 17. BD ( 1) C 6 - H 19 /140. RY*( 1) C 5 1.37 1.81 0.045 17. BD ( 1) C 6 - H 19 /145. RY*( 6) C 5 0.62 2.69 0.037 17. BD ( 1) C 6 - H 19 /184. RY*( 1) C 7 1.60 1.79 0.048 17. BD ( 1) C 6 - H 19 /186. RY*( 3) C 7 0.56 2.27 0.032 17. BD ( 1) C 6 - H 19 /424. BD*( 1) C 4 - C 5 3.96 1.08 0.058 17. BD ( 1) C 6 - H 19 /427. BD*( 1) C 5 - C 6 1.12 1.09 0.031 17. BD ( 1) C 6 - H 19 /428. BD*( 1) C 5 - H 20 0.56 0.93 0.021 17. BD ( 1) C 6 - H 19 /429. BD*( 1) C 6 - C 7 0.75 1.08 0.025 17. BD ( 1) C 6 - H 19 /432. BD*( 1) C 7 - C 8 3.75 1.08 0.057 17. BD ( 1) C 6 - H 19 /433. BD*( 1) C 7 - O 12 0.60 0.83 0.020 18. BD ( 1) C 7 - C 8 /162. RY*( 1) C 6 0.99 2.02 0.040 18. BD ( 1) C 7 - C 8 /163. RY*( 2) C 6 0.85 2.01 0.037 18. BD ( 1) C 7 - C 8 /228. RY*( 1) C 9 1.39 2.03 0.048 18. BD ( 1) C 7 - C 8 /229. RY*( 2) C 9 1.44 2.01 0.048 18. BD ( 1) C 7 - C 8 /260. RY*( 1) O 12 1.17 1.36 0.036 18. BD ( 1) C 7 - C 8 /429. BD*( 1) C 6 - C 7 4.22 1.27 0.065 18. BD ( 1) C 7 - C 8 /431. BD*( 1) C 6 - H 19 2.38 1.17 0.047 18. BD ( 1) C 7 - C 8 /434. BD*( 1) C 8 - C 9 2.71 1.29 0.053 18. BD ( 1) C 7 - C 8 /436. BD*( 1) C 8 - H 11 1.05 1.14 0.031 18. BD ( 1) C 7 - C 8 /437. BD*( 1) C 9 - H 10 2.13 1.17 0.045 18. BD ( 1) C 7 - C 8 /438. BD*( 1) O 12 - C 13 2.76 1.05 0.049 19. BD ( 1) C 7 - O 12 /206. RY*( 1) C 8 0.68 2.18 0.034 19. BD ( 1) C 7 - O 12 /282. RY*( 1) C 13 1.77 2.00 0.053 19. BD ( 1) C 7 - O 12 /427. BD*( 1) C 5 - C 6 0.98 1.47 0.034 19. BD ( 1) C 7 - O 12 /429. BD*( 1) C 6 - C 7 0.69 1.46 0.028 19. BD ( 1) C 7 - O 12 /434. BD*( 1) C 8 - C 9 1.46 1.48 0.041 19. BD ( 1) C 7 - O 12 /439. BD*( 1) C 13 - C 14 1.33 1.27 0.037 20. BD ( 1) C 8 - C 9 /118. RY*( 1) C 4 2.15 2.12 0.060 20. BD ( 1) C 8 - C 9 /184. RY*( 1) C 7 1.62 1.98 0.051 20. BD ( 1) C 8 - C 9 /185. RY*( 2) C 7 0.80 2.26 0.038 20. BD ( 1) C 8 - C 9 /422. BD*( 1) N 3 - C 4 4.64 1.11 0.064 20. BD ( 1) C 8 - C 9 /426. BD*( 1) C 4 - C 9 3.00 1.26 0.055 20. BD ( 1) C 8 - C 9 /432. BD*( 1) C 7 - C 8 2.90 1.27 0.054 20. BD ( 1) C 8 - C 9 /433. BD*( 1) C 7 - O 12 3.70 1.01 0.055 20. BD ( 1) C 8 - C 9 /436. BD*( 1) C 8 - H 11 1.16 1.13 0.032 20. BD ( 1) C 8 - C 9 /437. BD*( 1) C 9 - H 10 1.20 1.16 0.033 21. BD ( 2) C 8 - C 9 /125. RY*( 8) C 4 0.85 1.90 0.039 21. BD ( 2) C 8 - C 9 /189. RY*( 6) C 7 0.65 0.94 0.024 21. BD ( 2) C 8 - C 9 /425. BD*( 2) C 4 - C 5 20.80 0.27 0.069 21. BD ( 2) C 8 - C 9 /430. BD*( 2) C 6 - C 7 19.87 0.28 0.067 22. BD ( 1) C 8 - H 11 /184. RY*( 1) C 7 0.72 1.79 0.032 22. BD ( 1) C 8 - H 11 /185. RY*( 2) C 7 0.92 2.07 0.039 22. BD ( 1) C 8 - H 11 /194. RY*( 11) C 7 0.57 4.98 0.048 22. BD ( 1) C 8 - H 11 /228. RY*( 1) C 9 1.42 1.84 0.046 22. BD ( 1) C 8 - H 11 /233. RY*( 6) C 9 0.58 3.16 0.038 22. BD ( 1) C 8 - H 11 /426. BD*( 1) C 4 - C 9 3.77 1.08 0.057 22. BD ( 1) C 8 - H 11 /429. BD*( 1) C 6 - C 7 4.22 1.08 0.060 22. BD ( 1) C 8 - H 11 /432. BD*( 1) C 7 - C 8 0.53 1.08 0.021 22. BD ( 1) C 8 - H 11 /433. BD*( 1) C 7 - O 12 1.46 0.83 0.031 22. BD ( 1) C 8 - H 11 /434. BD*( 1) C 8 - C 9 0.86 1.10 0.027 23. BD ( 1) C 9 - H 10 /119. RY*( 2) C 4 1.76 1.88 0.052 23. BD ( 1) C 9 - H 10 /121. RY*( 4) C 4 0.68 2.31 0.035 23. BD ( 1) C 9 - H 10 /206. RY*( 1) C 8 1.39 1.80 0.045 23. BD ( 1) C 9 - H 10 /211. RY*( 6) C 8 0.71 3.23 0.043 23. BD ( 1) C 9 - H 10 /422. BD*( 1) N 3 - C 4 0.59 0.92 0.021 23. BD ( 1) C 9 - H 10 /424. BD*( 1) C 4 - C 5 4.13 1.07 0.059 23. BD ( 1) C 9 - H 10 /426. BD*( 1) C 4 - C 9 0.76 1.07 0.025 23. BD ( 1) C 9 - H 10 /432. BD*( 1) C 7 - C 8 3.76 1.07 0.057 23. BD ( 1) C 9 - H 10 /434. BD*( 1) C 8 - C 9 1.04 1.09 0.030 23. BD ( 1) C 9 - H 10 /436. BD*( 1) C 8 - H 11 0.55 0.94 0.020 24. BD ( 1) O 12 - C 13 /184. RY*( 1) C 7 0.78 2.20 0.037 24. BD ( 1) O 12 - C 13 /185. RY*( 2) C 7 1.79 2.48 0.060 24. BD ( 1) O 12 - C 13 /304. RY*( 1) C 14 0.61 1.81 0.030 24. BD ( 1) O 12 - C 13 /341. RY*( 1) O 18 0.62 2.17 0.033 24. BD ( 1) O 12 - C 13 /432. BD*( 1) C 7 - C 8 1.35 1.49 0.040 24. BD ( 1) O 12 - C 13 /442. BD*( 1) C 14 - H 15 0.71 1.32 0.027 25. BD ( 1) C 13 - C 14 /260. RY*( 1) O 12 1.27 1.32 0.037 25. BD ( 1) C 13 - C 14 /262. RY*( 3) O 12 0.80 1.79 0.034 25. BD ( 1) C 13 - C 14 /341. RY*( 1) O 18 0.93 1.91 0.038 25. BD ( 1) C 13 - C 14 /433. BD*( 1) C 7 - O 12 4.31 0.97 0.058 25. BD ( 1) C 13 - C 14 /440. BD*( 1) C 13 - O 18 1.28 1.28 0.036 26. BD ( 1) C 13 - O 18 /282. RY*( 1) C 13 1.59 2.21 0.053 26. BD ( 1) C 13 - O 18 /439. BD*( 1) C 13 - C 14 1.35 1.48 0.040 27. BD ( 2) C 13 - O 18 /261. RY*( 2) O 12 0.53 1.30 0.024 27. BD ( 2) C 13 - O 18 /441. BD*( 2) C 13 - O 18 0.55 0.40 0.014 27. BD ( 2) C 13 - O 18 /443. BD*( 1) C 14 - H 16 1.35 0.78 0.029 27. BD ( 2) C 13 - O 18 /444. BD*( 1) C 14 - H 17 1.35 0.78 0.029 28. BD ( 1) C 14 - H 15 /438. BD*( 1) O 12 - C 13 4.37 0.86 0.056 29. BD ( 1) C 14 - H 16 /440. BD*( 1) C 13 - O 18 2.33 1.14 0.046 29. BD ( 1) C 14 - H 16 /441. BD*( 2) C 13 - O 18 4.90 0.52 0.047 30. BD ( 1) C 14 - H 17 /440. BD*( 1) C 13 - O 18 2.33 1.14 0.046 30. BD ( 1) C 14 - H 17 /441. BD*( 2) C 13 - O 18 4.90 0.52 0.047 31. CR ( 1) C 1 / 75. RY*( 2) C 2 0.79 11.60 0.086 31. CR ( 1) C 1 /400. RY*( 1) H 23 0.56 10.96 0.070 32. CR ( 1) C 2 /422. BD*( 1) N 3 - C 4 1.34 10.57 0.107 33. CR ( 1) N 3 / 74. RY*( 1) C 2 0.51 15.26 0.079 33. CR ( 1) N 3 / 75. RY*( 2) C 2 2.29 15.74 0.170 33. CR ( 1) N 3 /119. RY*( 2) C 4 1.52 15.56 0.137 33. CR ( 1) N 3 /122. RY*( 5) C 4 0.52 16.53 0.083 33. CR ( 1) N 3 /375. RY*( 3) H 21 0.54 16.30 0.083 33. CR ( 1) N 3 /426. BD*( 1) C 4 - C 9 0.52 14.75 0.079 34. CR ( 1) C 4 /141. RY*( 2) C 5 1.45 11.36 0.114 34. CR ( 1) C 4 /229. RY*( 2) C 9 1.23 11.39 0.106 34. CR ( 1) C 4 /419. BD*( 1) C 2 - N 3 0.99 10.52 0.093 34. CR ( 1) C 4 /424. BD*( 1) C 4 - C 5 0.74 10.64 0.080 34. CR ( 1) C 4 /426. BD*( 1) C 4 - C 9 0.54 10.64 0.068 34. CR ( 1) C 4 /427. BD*( 1) C 5 - C 6 0.65 10.66 0.075 34. CR ( 1) C 4 /434. BD*( 1) C 8 - C 9 0.54 10.67 0.068 35. CR ( 1) C 5 /118. RY*( 1) C 4 2.27 11.45 0.144 35. CR ( 1) C 5 /163. RY*( 2) C 6 1.55 11.34 0.118 35. CR ( 1) C 5 /422. BD*( 1) N 3 - C 4 0.60 10.44 0.071 35. CR ( 1) C 5 /426. BD*( 1) C 4 - C 9 0.86 10.60 0.086 35. CR ( 1) C 5 /429. BD*( 1) C 6 - C 7 0.69 10.60 0.077 36. CR ( 1) C 6 /141. RY*( 2) C 5 1.24 11.30 0.106 36. CR ( 1) C 6 /184. RY*( 1) C 7 1.57 11.30 0.119 36. CR ( 1) C 6 /185. RY*( 2) C 7 0.94 11.59 0.093 36. CR ( 1) C 6 /363. RY*( 1) H 19 0.62 11.49 0.075 36. CR ( 1) C 6 /424. BD*( 1) C 4 - C 5 0.83 10.59 0.084 36. CR ( 1) C 6 /432. BD*( 1) C 7 - C 8 0.83 10.59 0.084 36. CR ( 1) C 6 /433. BD*( 1) C 7 - O 12 0.92 10.34 0.088 37. CR ( 1) C 7 /163. RY*( 2) C 6 1.24 11.41 0.106 37. CR ( 1) C 7 /207. RY*( 2) C 8 1.57 11.32 0.119 37. CR ( 1) C 7 /427. BD*( 1) C 5 - C 6 0.53 10.68 0.068 37. CR ( 1) C 7 /429. BD*( 1) C 6 - C 7 0.74 10.67 0.080 37. CR ( 1) C 7 /432. BD*( 1) C 7 - C 8 1.06 10.67 0.096 37. CR ( 1) C 7 /433. BD*( 1) C 7 - O 12 1.49 10.42 0.112 37. CR ( 1) C 7 /434. BD*( 1) C 8 - C 9 0.64 10.69 0.074 37. CR ( 1) C 7 /438. BD*( 1) O 12 - C 13 0.96 10.45 0.092 38. CR ( 1) C 8 /185. RY*( 2) C 7 2.28 11.59 0.145 38. CR ( 1) C 8 /229. RY*( 2) C 9 1.56 11.33 0.119 38. CR ( 1) C 8 /426. BD*( 1) C 4 - C 9 0.74 10.59 0.079 38. CR ( 1) C 8 /429. BD*( 1) C 6 - C 7 0.99 10.59 0.092 39. CR ( 1) C 9 /118. RY*( 1) C 4 0.81 11.44 0.086 39. CR ( 1) C 9 /119. RY*( 2) C 4 1.55 11.39 0.119 39. CR ( 1) C 9 /207. RY*( 2) C 8 1.22 11.24 0.105 39. CR ( 1) C 9 /250. RY*( 1) H 10 0.68 11.62 0.079 39. CR ( 1) C 9 /422. BD*( 1) N 3 - C 4 0.79 10.43 0.082 39. CR ( 1) C 9 /424. BD*( 1) C 4 - C 5 0.82 10.58 0.084 39. CR ( 1) C 9 /432. BD*( 1) C 7 - C 8 0.74 10.59 0.080 40. CR ( 1) O 12 /184. RY*( 1) C 7 1.77 20.26 0.169 40. CR ( 1) O 12 /282. RY*( 1) C 13 1.10 20.08 0.133 40. CR ( 1) O 12 /283. RY*( 2) C 13 1.36 20.74 0.150 41. CR ( 1) C 13 /305. RY*( 2) C 14 0.51 11.17 0.067 41. CR ( 1) C 13 /433. BD*( 1) C 7 - O 12 1.37 10.51 0.108 42. CR ( 1) C 14 /283. RY*( 2) C 13 0.52 11.81 0.070 42. CR ( 1) C 14 /288. RY*( 7) C 13 0.91 11.39 0.091 42. CR ( 1) C 14 /440. BD*( 1) C 13 - O 18 0.63 10.67 0.073 43. CR ( 1) O 18 /282. RY*( 1) C 13 7.11 19.95 0.338 43. CR ( 1) O 18 /439. BD*( 1) C 13 - C 14 0.76 19.22 0.109 44. CR ( 1) O 22 / 74. RY*( 1) C 2 6.70 19.90 0.327 44. CR ( 1) O 22 /415. BD*( 1) C 1 - C 2 0.71 19.20 0.106 45. LP ( 1) N 3 / 76. RY*( 3) C 2 1.44 2.32 0.056 45. LP ( 1) N 3 /120. RY*( 3) C 4 1.81 1.70 0.054 45. LP ( 1) N 3 /374. RY*( 2) H 21 0.94 2.18 0.044 45. LP ( 1) N 3 /421. BD*( 2) C 2 - O 22 60.36 0.28 0.117 45. LP ( 1) N 3 /425. BD*( 2) C 4 - C 5 31.57 0.29 0.087 46. LP ( 1) O 12 /184. RY*( 1) C 7 1.94 1.82 0.053 46. LP ( 1) O 12 /186. RY*( 3) C 7 0.60 2.30 0.034 46. LP ( 1) O 12 /282. RY*( 1) C 13 1.70 1.64 0.047 46. LP ( 1) O 12 /283. RY*( 2) C 13 0.59 2.31 0.033 46. LP ( 1) O 12 /285. RY*( 4) C 13 0.84 3.24 0.047 46. LP ( 1) O 12 /429. BD*( 1) C 6 - C 7 6.62 1.11 0.077 46. LP ( 1) O 12 /432. BD*( 1) C 7 - C 8 0.89 1.11 0.028 46. LP ( 1) O 12 /439. BD*( 1) C 13 - C 14 0.87 0.91 0.025 46. LP ( 1) O 12 /440. BD*( 1) C 13 - O 18 8.27 1.16 0.088 46. LP ( 1) O 12 /442. BD*( 1) C 14 - H 15 0.68 0.94 0.023 47. LP ( 2) O 12 /187. RY*( 4) C 7 1.38 2.27 0.053 47. LP ( 2) O 12 /284. RY*( 3) C 13 1.56 2.46 0.059 47. LP ( 2) O 12 /430. BD*( 2) C 6 - C 7 22.52 0.37 0.084 47. LP ( 2) O 12 /441. BD*( 2) C 13 - O 18 44.64 0.34 0.111 48. LP ( 1) O 18 /282. RY*( 1) C 13 18.23 1.81 0.162 48. LP ( 1) O 18 /300. RY*( 19) C 13 1.64 2.81 0.061 48. LP ( 1) O 18 /431. BD*( 1) C 6 - H 19 0.55 1.16 0.023 48. LP ( 1) O 18 /438. BD*( 1) O 12 - C 13 1.40 1.05 0.035 48. LP ( 1) O 18 /439. BD*( 1) C 13 - C 14 2.44 1.07 0.046 49. LP ( 2) O 18 /283. RY*( 2) C 13 1.17 2.04 0.045 49. LP ( 2) O 18 /285. RY*( 4) C 13 1.51 2.98 0.062 49. LP ( 2) O 18 /431. BD*( 1) C 6 - H 19 0.78 0.73 0.022 49. LP ( 2) O 18 /438. BD*( 1) O 12 - C 13 36.32 0.62 0.135 49. LP ( 2) O 18 /439. BD*( 1) C 13 - C 14 18.04 0.64 0.099 50. LP ( 1) O 22 / 74. RY*( 1) C 2 17.06 1.76 0.155 50. LP ( 1) O 22 / 90. RY*( 17) C 2 1.00 3.12 0.050 50. LP ( 1) O 22 /415. BD*( 1) C 1 - C 2 2.08 1.05 0.042 50. LP ( 1) O 22 /419. BD*( 1) C 2 - N 3 1.63 1.13 0.039 50. LP ( 1) O 22 /437. BD*( 1) C 9 - H 10 0.53 1.15 0.022 51. LP ( 2) O 22 / 75. RY*( 2) C 2 0.83 1.81 0.036 51. LP ( 2) O 22 / 77. RY*( 4) C 2 1.38 2.62 0.055 51. LP ( 2) O 22 /415. BD*( 1) C 1 - C 2 19.83 0.62 0.101 51. LP ( 2) O 22 /419. BD*( 1) C 2 - N 3 26.98 0.70 0.124 51. LP ( 2) O 22 /437. BD*( 1) C 9 - H 10 1.02 0.72 0.025 421. BD*( 2) C 2 - O 22 / 76. RY*( 3) C 2 0.75 2.04 0.094 421. BD*( 2) C 2 - O 22 / 81. RY*( 8) C 2 0.71 1.72 0.084 421. BD*( 2) C 2 - O 22 /379. RY*( 2) O 22 1.19 0.56 0.062 421. BD*( 2) C 2 - O 22 /417. BD*( 1) C 1 - H 24 1.20 0.37 0.050 421. BD*( 2) C 2 - O 22 /418. BD*( 1) C 1 - H 25 1.20 0.37 0.050 421. BD*( 2) C 2 - O 22 /425. BD*( 2) C 4 - C 5 1.33 0.01 0.006 425. BD*( 2) C 4 - C 5 / 97. RY*( 2) N 3 0.69 0.72 0.044 425. BD*( 2) C 4 - C 5 /124. RY*( 7) C 4 0.81 2.22 0.084 425. BD*( 2) C 4 - C 5 /142. RY*( 3) C 5 2.25 0.66 0.077 425. BD*( 2) C 4 - C 5 /152. RY*( 13) C 5 0.66 0.77 0.045 425. BD*( 2) C 4 - C 5 /230. RY*( 3) C 9 0.65 0.40 0.032 425. BD*( 2) C 4 - C 5 /435. BD*( 2) C 8 - C 9 286.37 0.01 0.083 430. BD*( 2) C 6 - C 7 /164. RY*( 3) C 6 2.55 0.51 0.073 430. BD*( 2) C 6 - C 7 /173. RY*( 12) C 6 0.52 0.73 0.040 430. BD*( 2) C 6 - C 7 /189. RY*( 6) C 7 1.49 0.67 0.064 430. BD*( 2) C 6 - C 7 /208. RY*( 3) C 8 0.56 0.76 0.042 435. BD*( 2) C 8 - C 9 /210. RY*( 5) C 8 0.63 2.15 0.082 435. BD*( 2) C 8 - C 9 /230. RY*( 3) C 9 1.29 0.39 0.050 438. BD*( 1) O 12 - C 13 /269. RY*( 10) O 12 0.50 2.00 0.120 438. BD*( 1) O 12 - C 13 /283. RY*( 2) C 13 1.89 1.42 0.191 438. BD*( 1) O 12 - C 13 /294. RY*( 13) C 13 0.57 7.43 0.246 438. BD*( 1) O 12 - C 13 /429. BD*( 1) C 6 - C 7 0.61 0.22 0.039 438. BD*( 1) O 12 - C 13 /440. BD*( 1) C 13 - O 18 0.72 0.28 0.049 438. BD*( 1) O 12 - C 13 /442. BD*( 1) C 14 - H 15 2.02 0.05 0.038 438. BD*( 1) O 12 - C 13 /443. BD*( 1) C 14 - H 16 0.90 0.04 0.022 438. BD*( 1) O 12 - C 13 /444. BD*( 1) C 14 - H 17 0.90 0.04 0.022 441. BD*( 2) C 13 - O 18 /284. RY*( 3) C 13 0.86 2.12 0.115 441. BD*( 2) C 13 - O 18 /289. RY*( 8) C 13 0.53 1.20 0.068 441. BD*( 2) C 13 - O 18 /342. RY*( 2) O 18 0.75 0.68 0.061 441. BD*( 2) C 13 - O 18 /443. BD*( 1) C 14 - H 16 0.92 0.38 0.050 441. BD*( 2) C 13 - O 18 /444. BD*( 1) C 14 - H 17 0.92 0.38 0.050 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C10H11NO3) 1. BD ( 1) C 1 - C 2 1.98448 -0.64966 422(v),420(g),96(v),378(v) 2. BD ( 1) C 1 - H 23 1.98796 -0.52098 419(v),420(v) 3. BD ( 1) C 1 - H 24 1.97771 -0.52798 421(v),420(v) 4. BD ( 1) C 1 - H 25 1.97771 -0.52798 421(v),420(v) 5. BD ( 1) C 2 - N 3 1.99072 -0.83833 118(v),422(g),424(v),420(g) 52(v),119(v),378(v) 6. BD ( 1) C 2 - O 22 1.99425 -1.07294 74(g),415(g),423(v),419(g) 7. BD ( 2) C 2 - O 22 1.98657 -0.37736 417(v),418(v),97(v),421(g) 8. BD ( 1) N 3 - C 4 1.98719 -0.81123 74(v),427(v),426(g),419(g) 415(v),434(v),424(g),140(v) 228(v) 9. BD ( 1) N 3 - H 21 1.98294 -0.67211 420(v),426(v),118(v),75(v) 77(v) 10. BD ( 1) C 4 - C 5 1.97324 -0.71111 426(g),419(v),427(g),437(v) 431(v),162(v),163(v),422(g) 428(g),228(v),96(v),229(v) 11. BD ( 2) C 4 - C 5 1.65886 -0.26613 430(v),435(v),230(v),97(v) 166(v) 12. BD ( 1) C 4 - C 9 1.97090 -0.70496 424(g),434(g),428(v),436(v) 207(v),423(v),422(g),437(g) 140(v),206(v),96(v),102(v) 141(v) 13. BD ( 1) C 5 - C 6 1.97100 -0.70743 433(v),422(v),424(g),429(g) 119(v),185(v),431(g),428(g) 118(v) 14. BD ( 1) C 5 - H 20 1.97722 -0.52939 426(v),429(v),162(v),422(v) 119(v),118(v),427(g),122(v) 15. BD ( 1) C 6 - C 7 1.97711 -0.71707 432(g),427(g),428(v),436(v) 141(v),206(v),431(g),140(v) 207(v),260(v) 16. BD ( 2) C 6 - C 7 1.65732 -0.26689 435(v),425(v),208(v),261(v) 144(v) 17. BD ( 1) C 6 - H 19 1.97601 -0.52104 424(v),432(v),184(v),140(v) 427(g),429(g),145(v),433(v) 186(v),428(v) 18. BD ( 1) C 7 - C 8 1.97463 -0.71245 429(g),438(v),434(g),431(v) 437(v),229(v),228(v),260(v) 436(g),162(v),163(v) 19. BD ( 1) C 7 - O 12 1.98982 -0.90071 282(v),434(v),439(v),427(v) 429(g),206(v) 20. BD ( 1) C 8 - C 9 1.97253 -0.70492 422(v),433(v),426(g),432(g) 118(v),184(v),437(g),436(g) 185(v) 21. BD ( 2) C 8 - C 9 1.68854 -0.25755 425(v),430(v),125(v),189(v) 22. BD ( 1) C 8 - H 11 1.97622 -0.52117 429(v),426(v),433(v),228(v) 185(v),434(g),184(v),233(v) 194(v),432(g) 23. BD ( 1) C 9 - H 10 1.97614 -0.51280 424(v),432(v),119(v),206(v) 434(g),426(g),211(v),121(v) 422(v),436(v) 24. BD ( 1) O 12 - C 13 1.99237 -0.92746 185(v),432(v),184(v),442(v) 341(v),304(v) 25. BD ( 1) C 13 - C 14 1.98261 -0.66570 433(v),440(g),260(v),341(v) 262(v) 26. BD ( 1) C 13 - O 18 1.99664 -1.11252 282(g),439(g) 27. BD ( 2) C 13 - O 18 1.98910 -0.40066 443(v),444(v),441(g),261(v) 28. BD ( 1) C 14 - H 15 1.98647 -0.52492 438(v) 29. BD ( 1) C 14 - H 16 1.97390 -0.52580 441(v),440(v) 30. BD ( 1) C 14 - H 17 1.97390 -0.52580 441(v),440(v) 31. CR ( 1) C 1 1.99928 -10.04708 75(v),400(v) 32. CR ( 1) C 2 1.99944 -10.16631 422(v) 33. CR ( 1) N 3 1.99925 -14.19304 75(v),119(v),375(v),426(v) 122(v),74(v) 34. CR ( 1) C 4 1.99895 -10.08825 141(v),229(v),419(v),424(g) 427(v),426(g),434(v) 35. CR ( 1) C 5 1.99908 -10.04032 118(v),163(v),426(v),429(v) 422(v) 36. CR ( 1) C 6 1.99903 -10.03394 184(v),141(v),433(v),185(v) 424(v),432(v),363(v) 37. CR ( 1) C 7 1.99868 -10.11261 207(v),433(g),163(v),432(g) 438(v),429(g),434(v),427(v) 38. CR ( 1) C 8 1.99906 -10.03490 185(v),229(v),429(v),426(v) 433(v) 39. CR ( 1) C 9 1.99906 -10.02986 119(v),207(v),424(v),118(v) 422(v),432(v),250(v) 40. CR ( 1) O 12 1.99967 -18.98466 184(v),283(v),282(v),429(v) 440(v) 41. CR ( 1) C 13 1.99943 -10.20265 433(v),438(g),305(v) 42. CR ( 1) C 14 1.99926 -10.04867 288(v),440(v),283(v) 43. CR ( 1) O 18 1.99972 -18.85346 282(v),439(v) 44. CR ( 1) O 22 1.99974 -18.83745 74(v),415(v),419(v) 45. LP ( 1) N 3 1.67684 -0.27575 421(v),425(v),120(v),76(v) 374(v) 46. LP ( 1) O 12 1.95853 -0.54625 440(v),429(v),184(v),282(v) 432(v),439(v),285(v),442(r) 186(v),283(v) 47. LP ( 2) O 12 1.76807 -0.34605 441(v),430(v),284(v),187(v) 48. LP ( 1) O 18 1.97712 -0.70887 282(v),439(v),300(v),438(v) 431(r) 49. LP ( 2) O 18 1.84947 -0.27963 438(v),439(v),285(v),283(v) 431(r) 50. LP ( 1) O 22 1.97751 -0.69119 74(v),415(v),419(v),90(v) 437(r) 51. LP ( 2) O 22 1.87076 -0.26105 419(v),415(v),77(v),437(r) 75(v) 52. RY*( 1) C 1 0.00176 0.77579 53. RY*( 2) C 1 0.00124 0.87364 54. RY*( 3) C 1 0.00082 0.73497 55. RY*( 4) C 1 0.00035 0.95349 56. RY*( 5) C 1 0.00016 1.75198 57. RY*( 6) C 1 0.00011 2.35057 58. RY*( 7) C 1 0.00006 1.63500 59. RY*( 8) C 1 0.00003 0.74965 60. RY*( 9) C 1 0.00001 1.93351 61. RY*( 10) C 1 0.00001 0.94163 62. RY*( 11) C 1 0.00001 0.41528 63. RY*( 12) C 1 0.00001 0.90416 64. RY*( 13) C 1 0.00001 0.72175 65. RY*( 14) C 1 0.00000 3.43312 66. RY*( 15) C 1 0.00000 23.08029 67. RY*( 16) C 1 0.00000 3.09429 68. RY*( 17) C 1 0.00000 3.02977 69. RY*( 18) C 1 0.00000 2.61071 70. RY*( 19) C 1 0.00000 1.62285 71. RY*( 20) C 1 0.00000 3.42837 72. RY*( 21) C 1 0.00000 1.56318 73. RY*( 22) C 1 0.00000 3.25941 74. RY*( 1) C 2 0.01552 1.06690 75. RY*( 2) C 2 0.00596 1.55161 76. RY*( 3) C 2 0.00297 2.04533 77. RY*( 4) C 2 0.00209 2.35814 78. RY*( 5) C 2 0.00105 1.07885 79. RY*( 6) C 2 0.00088 1.81148 80. RY*( 7) C 2 0.00043 2.17692 81. RY*( 8) C 2 0.00019 1.72387 82. RY*( 9) C 2 0.00018 3.29585 83. RY*( 10) C 2 0.00007 2.85150 84. RY*( 11) C 2 0.00004 7.87346 85. RY*( 12) C 2 0.00003 0.77254 86. RY*( 13) C 2 0.00001 1.62361 87. RY*( 14) C 2 0.00002 5.06908 88. RY*( 15) C 2 0.00000 2.72629 89. RY*( 16) C 2 0.00000 2.78463 90. RY*( 17) C 2 0.00000 2.42785 91. RY*( 18) C 2 0.00000 2.85060 92. RY*( 19) C 2 0.00000 3.42940 93. RY*( 20) C 2 0.00000 3.49914 94. RY*( 21) C 2 0.00000 9.61325 95. RY*( 22) C 2 0.00000 2.76585 96. RY*( 1) N 3 0.00533 1.01618 97. RY*( 2) N 3 0.00336 0.74063 98. RY*( 3) N 3 0.00242 1.03191 99. RY*( 4) N 3 0.00084 1.42446 100. RY*( 5) N 3 0.00073 1.76512 101. RY*( 6) N 3 0.00041 1.75244 102. RY*( 7) N 3 0.00040 1.79749 103. RY*( 8) N 3 0.00020 1.40311 104. RY*( 9) N 3 0.00015 1.20658 105. RY*( 10) N 3 0.00013 1.73565 106. RY*( 11) N 3 0.00007 1.78757 107. RY*( 12) N 3 0.00005 3.89349 108. RY*( 13) N 3 0.00005 4.04652 109. RY*( 14) N 3 0.00001 1.32047 110. RY*( 15) N 3 0.00001 4.77842 111. RY*( 16) N 3 0.00002 4.75425 112. RY*( 17) N 3 0.00001 0.73357 113. RY*( 18) N 3 0.00000 4.58942 114. RY*( 19) N 3 0.00000 34.85350 115. RY*( 20) N 3 0.00001 4.80263 116. RY*( 21) N 3 0.00000 3.85535 117. RY*( 22) N 3 0.00000 4.91206 118. RY*( 1) C 4 0.00699 1.41024 119. RY*( 2) C 4 0.00467 1.36365 120. RY*( 3) C 4 0.00177 1.42027 121. RY*( 4) C 4 0.00089 1.79288 122. RY*( 5) C 4 0.00069 2.33750 123. RY*( 6) C 4 0.00056 2.88406 124. RY*( 7) C 4 0.00054 2.23659 125. RY*( 8) C 4 0.00043 1.64625 126. RY*( 9) C 4 0.00017 3.22155 127. RY*( 10) C 4 0.00011 2.39680 128. RY*( 11) C 4 0.00008 2.90762 129. RY*( 12) C 4 0.00006 4.36029 130. RY*( 13) C 4 0.00007 0.90134 131. RY*( 14) C 4 0.00005 2.77919 132. RY*( 15) C 4 0.00003 1.18506 133. RY*( 16) C 4 0.00002 1.88369 134. RY*( 17) C 4 0.00002 2.87773 135. RY*( 18) C 4 0.00000 1.90507 136. RY*( 19) C 4 0.00000 2.77481 137. RY*( 20) C 4 0.00000 16.61146 138. RY*( 21) C 4 0.00000 3.24626 139. RY*( 22) C 4 0.00001 1.95815 140. RY*( 1) C 5 0.00525 1.29190 141. RY*( 2) C 5 0.00214 1.26812 142. RY*( 3) C 5 0.00087 0.68023 143. RY*( 4) C 5 0.00075 2.18515 144. RY*( 5) C 5 0.00049 1.99602 145. RY*( 6) C 5 0.00037 2.16654 146. RY*( 7) C 5 0.00020 1.63793 147. RY*( 8) C 5 0.00012 2.84078 148. RY*( 9) C 5 0.00009 1.68899 149. RY*( 10) C 5 0.00008 1.81430 150. RY*( 11) C 5 0.00005 4.19408 151. RY*( 12) C 5 0.00005 2.76866 152. RY*( 13) C 5 0.00003 0.78852 153. RY*( 14) C 5 0.00003 1.93439 154. RY*( 15) C 5 0.00003 2.85972 155. RY*( 16) C 5 0.00002 2.59799 156. RY*( 17) C 5 0.00001 1.23465 157. RY*( 18) C 5 0.00000 3.27834 158. RY*( 19) C 5 0.00000 17.71167 159. RY*( 20) C 5 0.00000 2.75996 160. RY*( 21) C 5 0.00000 1.95078 161. RY*( 22) C 5 0.00000 3.52997 162. RY*( 1) C 6 0.00496 1.30960 163. RY*( 2) C 6 0.00289 1.29981 164. RY*( 3) C 6 0.00097 0.52945 165. RY*( 4) C 6 0.00079 1.91443 166. RY*( 5) C 6 0.00051 2.20971 167. RY*( 6) C 6 0.00025 2.28233 168. RY*( 7) C 6 0.00024 1.60661 169. RY*( 8) C 6 0.00016 1.95258 170. RY*( 9) C 6 0.00013 0.78258 171. RY*( 10) C 6 0.00010 3.50144 172. RY*( 11) C 6 0.00010 2.30904 173. RY*( 12) C 6 0.00005 0.75168 174. RY*( 13) C 6 0.00005 3.46027 175. RY*( 14) C 6 0.00004 2.73583 176. RY*( 15) C 6 0.00004 1.28742 177. RY*( 16) C 6 0.00000 2.82179 178. RY*( 17) C 6 0.00000 2.83053 179. RY*( 18) C 6 0.00001 2.52683 180. RY*( 19) C 6 0.00001 2.60515 181. RY*( 20) C 6 0.00001 2.18163 182. RY*( 21) C 6 0.00000 19.00644 183. RY*( 22) C 6 0.00000 3.53705 184. RY*( 1) C 7 0.00615 1.27086 185. RY*( 2) C 7 0.00499 1.55175 186. RY*( 3) C 7 0.00176 1.75304 187. RY*( 4) C 7 0.00114 1.92446 188. RY*( 5) C 7 0.00071 2.78735 189. RY*( 6) C 7 0.00061 0.68436 190. RY*( 7) C 7 0.00052 2.63493 191. RY*( 8) C 7 0.00048 2.81868 192. RY*( 9) C 7 0.00020 1.36959 193. RY*( 10) C 7 0.00018 2.44844 194. RY*( 11) C 7 0.00013 4.45838 195. RY*( 12) C 7 0.00009 1.81185 196. RY*( 13) C 7 0.00007 2.78097 197. RY*( 14) C 7 0.00006 2.07060 198. RY*( 15) C 7 0.00004 2.10842 199. RY*( 16) C 7 0.00002 3.16305 200. RY*( 17) C 7 0.00000 2.65391 201. RY*( 18) C 7 0.00001 1.53428 202. RY*( 19) C 7 0.00000 14.27764 203. RY*( 20) C 7 0.00001 4.44822 204. RY*( 21) C 7 0.00000 3.20048 205. RY*( 22) C 7 0.00000 1.37763 206. RY*( 1) C 8 0.00562 1.28282 207. RY*( 2) C 8 0.00270 1.20810 208. RY*( 3) C 8 0.00081 0.77775 209. RY*( 4) C 8 0.00078 2.16935 210. RY*( 5) C 8 0.00045 2.17636 211. RY*( 6) C 8 0.00032 2.72087 212. RY*( 7) C 8 0.00018 1.62759 213. RY*( 8) C 8 0.00011 3.06471 214. RY*( 9) C 8 0.00011 1.84263 215. RY*( 10) C 8 0.00007 1.94216 216. RY*( 11) C 8 0.00007 1.17521 217. RY*( 12) C 8 0.00004 2.76336 218. RY*( 13) C 8 0.00002 2.68310 219. RY*( 14) C 8 0.00002 1.24181 220. RY*( 15) C 8 0.00001 0.78146 221. RY*( 16) C 8 0.00000 1.68372 222. RY*( 17) C 8 0.00001 2.67058 223. RY*( 18) C 8 0.00000 3.17155 224. RY*( 19) C 8 0.00001 3.07673 225. RY*( 20) C 8 0.00001 3.15654 226. RY*( 21) C 8 0.00000 18.32941 227. RY*( 22) C 8 0.00000 3.52250 228. RY*( 1) C 9 0.00495 1.31830 229. RY*( 2) C 9 0.00260 1.29743 230. RY*( 3) C 9 0.00112 0.41945 231. RY*( 4) C 9 0.00068 1.96420 232. RY*( 5) C 9 0.00041 2.32343 233. RY*( 6) C 9 0.00033 2.63712 234. RY*( 7) C 9 0.00020 1.91313 235. RY*( 8) C 9 0.00016 1.89859 236. RY*( 9) C 9 0.00012 1.14917 237. RY*( 10) C 9 0.00007 5.03717 238. RY*( 11) C 9 0.00007 2.41033 239. RY*( 12) C 9 0.00004 2.52862 240. RY*( 13) C 9 0.00004 0.74936 241. RY*( 14) C 9 0.00005 2.32545 242. RY*( 15) C 9 0.00002 0.95211 243. RY*( 16) C 9 0.00002 3.14790 244. RY*( 17) C 9 0.00000 17.32801 245. RY*( 18) C 9 0.00001 2.30748 246. RY*( 19) C 9 0.00000 2.69639 247. RY*( 20) C 9 0.00000 2.88148 248. RY*( 21) C 9 0.00001 2.79455 249. RY*( 22) C 9 0.00000 3.51705 250. RY*( 1) H 10 0.00089 1.59235 251. RY*( 2) H 10 0.00018 1.97968 252. RY*( 3) H 10 0.00015 2.00217 253. RY*( 4) H 10 0.00006 2.48960 254. RY*( 5) H 10 0.00003 2.63047 255. RY*( 1) H 11 0.00075 1.41138 256. RY*( 2) H 11 0.00021 1.93204 257. RY*( 3) H 11 0.00014 1.95198 258. RY*( 4) H 11 0.00004 2.59319 259. RY*( 5) H 11 0.00004 2.61073 260. RY*( 1) O 12 0.00657 0.65017 261. RY*( 2) O 12 0.00249 0.90100 262. RY*( 3) O 12 0.00222 1.12122 263. RY*( 4) O 12 0.00066 1.38704 264. RY*( 5) O 12 0.00033 2.15293 265. RY*( 6) O 12 0.00031 1.90931 266. RY*( 7) O 12 0.00024 2.74805 267. RY*( 8) O 12 0.00011 2.18318 268. RY*( 9) O 12 0.00007 1.14793 269. RY*( 10) O 12 0.00005 2.33974 270. RY*( 11) O 12 0.00003 4.85700 271. RY*( 12) O 12 0.00003 4.24185 272. RY*( 13) O 12 0.00003 2.58143 273. RY*( 14) O 12 0.00000 7.11308 274. RY*( 15) O 12 0.00000 49.53327 275. RY*( 16) O 12 0.00000 6.46037 276. RY*( 17) O 12 0.00000 1.70528 277. RY*( 18) O 12 0.00000 6.62189 278. RY*( 19) O 12 0.00000 4.91278 279. RY*( 20) O 12 0.00000 6.51335 280. RY*( 21) O 12 0.00000 2.29936 281. RY*( 22) O 12 0.00000 6.92713 282. RY*( 1) C 13 0.01824 1.09875 283. RY*( 2) C 13 0.00552 1.76021 284. RY*( 3) C 13 0.00310 2.11819 285. RY*( 4) C 13 0.00263 2.69761 286. RY*( 5) C 13 0.00116 1.18063 287. RY*( 6) C 13 0.00107 2.34281 288. RY*( 7) C 13 0.00048 1.34527 289. RY*( 8) C 13 0.00025 1.19519 290. RY*( 9) C 13 0.00021 3.65852 291. RY*( 10) C 13 0.00008 4.01944 292. RY*( 11) C 13 0.00005 1.33556 293. RY*( 12) C 13 0.00002 1.08327 294. RY*( 13) C 13 0.00002 7.77057 295. RY*( 14) C 13 0.00001 3.81249 296. RY*( 15) C 13 0.00000 9.00074 297. RY*( 16) C 13 0.00001 3.84147 298. RY*( 17) C 13 0.00000 2.65436 299. RY*( 18) C 13 0.00000 2.87229 300. RY*( 19) C 13 0.00000 2.10297 301. RY*( 20) C 13 0.00000 3.12892 302. RY*( 21) C 13 0.00000 2.43849 303. RY*( 22) C 13 0.00001 2.87113 304. RY*( 1) C 14 0.00218 0.87993 305. RY*( 2) C 14 0.00127 0.96989 306. RY*( 3) C 14 0.00049 0.75167 307. RY*( 4) C 14 0.00039 0.94834 308. RY*( 5) C 14 0.00025 1.58173 309. RY*( 6) C 14 0.00020 1.43649 310. RY*( 7) C 14 0.00011 2.23339 311. RY*( 8) C 14 0.00004 0.94520 312. RY*( 9) C 14 0.00003 1.07277 313. RY*( 10) C 14 0.00001 0.71881 314. RY*( 11) C 14 0.00000 0.97687 315. RY*( 12) C 14 0.00000 2.30283 316. RY*( 13) C 14 0.00001 1.27193 317. RY*( 14) C 14 0.00000 3.50732 318. RY*( 15) C 14 0.00000 23.19653 319. RY*( 16) C 14 0.00000 3.20325 320. RY*( 17) C 14 0.00001 1.16766 321. RY*( 18) C 14 0.00000 2.81098 322. RY*( 19) C 14 0.00001 1.69317 323. RY*( 20) C 14 0.00000 3.31080 324. RY*( 21) C 14 0.00001 1.65377 325. RY*( 22) C 14 0.00000 3.27358 326. RY*( 1) H 15 0.00065 0.91660 327. RY*( 2) H 15 0.00012 2.10215 328. RY*( 3) H 15 0.00011 1.88868 329. RY*( 4) H 15 0.00009 2.16011 330. RY*( 5) H 15 0.00002 2.44131 331. RY*( 1) H 16 0.00072 0.82212 332. RY*( 2) H 16 0.00016 2.13419 333. RY*( 3) H 16 0.00010 1.97417 334. RY*( 4) H 16 0.00010 1.96287 335. RY*( 5) H 16 0.00002 2.56602 336. RY*( 1) H 17 0.00072 0.82212 337. RY*( 2) H 17 0.00016 2.13419 338. RY*( 3) H 17 0.00010 1.97417 339. RY*( 4) H 17 0.00010 1.96287 340. RY*( 5) H 17 0.00002 2.56602 341. RY*( 1) O 18 0.00239 1.24138 342. RY*( 2) O 18 0.00163 0.67194 343. RY*( 3) O 18 0.00064 2.14832 344. RY*( 4) O 18 0.00029 1.01740 345. RY*( 5) O 18 0.00015 1.96538 346. RY*( 6) O 18 0.00014 1.66123 347. RY*( 7) O 18 0.00012 1.81970 348. RY*( 8) O 18 0.00008 1.62973 349. RY*( 9) O 18 0.00006 2.94298 350. RY*( 10) O 18 0.00002 1.53649 351. RY*( 11) O 18 0.00002 1.19825 352. RY*( 12) O 18 0.00002 2.01078 353. RY*( 13) O 18 0.00000 3.55966 354. RY*( 14) O 18 0.00000 6.02836 355. RY*( 15) O 18 0.00000 49.42725 356. RY*( 16) O 18 0.00000 6.69546 357. RY*( 17) O 18 0.00001 1.55295 358. RY*( 18) O 18 0.00000 6.47243 359. RY*( 19) O 18 0.00000 4.89673 360. RY*( 20) O 18 0.00000 6.43329 361. RY*( 21) O 18 0.00000 4.86163 362. RY*( 22) O 18 0.00000 6.74254 363. RY*( 1) H 19 0.00087 1.45209 364. RY*( 2) H 19 0.00020 1.95676 365. RY*( 3) H 19 0.00017 1.99569 366. RY*( 4) H 19 0.00004 2.67106 367. RY*( 5) H 19 0.00005 2.50379 368. RY*( 1) H 20 0.00068 1.41633 369. RY*( 2) H 20 0.00022 1.93283 370. RY*( 3) H 20 0.00014 1.92265 371. RY*( 4) H 20 0.00005 2.63606 372. RY*( 5) H 20 0.00004 2.62508 373. RY*( 1) H 21 0.00108 0.93961 374. RY*( 2) H 21 0.00066 1.90733 375. RY*( 3) H 21 0.00023 2.10218 376. RY*( 4) H 21 0.00012 2.54492 377. RY*( 5) H 21 0.00003 2.88213 378. RY*( 1) O 22 0.00243 1.07812 379. RY*( 2) O 22 0.00214 0.56132 380. RY*( 3) O 22 0.00040 1.36325 381. RY*( 4) O 22 0.00021 1.39506 382. RY*( 5) O 22 0.00011 1.71617 383. RY*( 6) O 22 0.00008 1.69964 384. RY*( 7) O 22 0.00007 2.68441 385. RY*( 8) O 22 0.00005 1.71374 386. RY*( 9) O 22 0.00002 1.24475 387. RY*( 10) O 22 0.00001 1.11483 388. RY*( 11) O 22 0.00001 5.49522 389. RY*( 12) O 22 0.00002 1.98383 390. RY*( 13) O 22 0.00002 2.48038 391. RY*( 14) O 22 0.00000 6.05457 392. RY*( 15) O 22 0.00000 4.51694 393. RY*( 16) O 22 0.00000 6.67557 394. RY*( 17) O 22 0.00000 1.63618 395. RY*( 18) O 22 0.00000 6.59525 396. RY*( 19) O 22 0.00000 4.83568 397. RY*( 20) O 22 0.00000 6.32676 398. RY*( 21) O 22 0.00000 49.48855 399. RY*( 22) O 22 0.00000 6.28865 400. RY*( 1) H 23 0.00086 0.91046 401. RY*( 2) H 23 0.00012 2.11443 402. RY*( 3) H 23 0.00012 1.88908 403. RY*( 4) H 23 0.00010 2.16095 404. RY*( 5) H 23 0.00002 2.43145 405. RY*( 1) H 24 0.00084 0.76075 406. RY*( 2) H 24 0.00016 2.04354 407. RY*( 3) H 24 0.00011 1.96408 408. RY*( 4) H 24 0.00008 1.98525 409. RY*( 5) H 24 0.00003 2.66857 410. RY*( 1) H 25 0.00084 0.76075 411. RY*( 2) H 25 0.00016 2.04354 412. RY*( 3) H 25 0.00011 1.96408 413. RY*( 4) H 25 0.00008 1.98525 414. RY*( 5) H 25 0.00003 2.66857 415. BD*( 1) C 1 - C 2 0.05490 0.36191 416. BD*( 1) C 1 - H 23 0.00297 0.39519 417. BD*( 1) C 1 - H 24 0.00564 0.37281 418. BD*( 1) C 1 - H 25 0.00564 0.37281 419. BD*( 1) C 2 - N 3 0.07860 0.43633 420. BD*( 1) C 2 - O 22 0.01435 0.60656 421. BD*( 2) C 2 - O 22 0.27421 0.00373 379(g),417(v),418(v),76(g) 81(g),425(r) 422. BD*( 1) N 3 - C 4 0.03147 0.40361 423. BD*( 1) N 3 - H 21 0.01529 0.37825 424. BD*( 1) C 4 - C 5 0.02071 0.55451 425. BD*( 2) C 4 - C 5 0.40112 0.01649 430(v),435(v),142(g),124(g) 421(r),97(v),152(g),230(v) 426. BD*( 1) C 4 - C 9 0.02328 0.55572 427. BD*( 1) C 5 - C 6 0.01389 0.57004 428. BD*( 1) C 5 - H 20 0.01381 0.41159 429. BD*( 1) C 6 - C 7 0.02732 0.55897 430. BD*( 2) C 6 - C 7 0.38555 0.01922 425(v),435(v),164(g),189(g) 208(v),173(g) 431. BD*( 1) C 6 - H 19 0.01397 0.45256 432. BD*( 1) C 7 - C 8 0.02130 0.56013 433. BD*( 1) C 7 - O 12 0.04023 0.30744 434. BD*( 1) C 8 - C 9 0.01313 0.57847 435. BD*( 2) C 8 - C 9 0.32453 0.02741 430(v),425(v),230(g),210(g) 436. BD*( 1) C 8 - H 11 0.01266 0.42685 437. BD*( 1) C 9 - H 10 0.01448 0.45918 438. BD*( 1) O 12 - C 13 0.11197 0.33983 433(g),442(v),283(g),443(v) 444(v),440(g),294(g),269(g) 439. BD*( 1) C 13 - C 14 0.05067 0.36518 440. BD*( 1) C 13 - O 18 0.02250 0.61858 441. BD*( 2) C 13 - O 18 0.21681 -0.00522 443(v),444(v),284(g),342(g) 289(g) 442. BD*( 1) C 14 - H 15 0.00381 0.39204 443. BD*( 1) C 14 - H 16 0.00517 0.37805 444. BD*( 1) C 14 - H 17 0.00517 0.37805 ------------------------------- Total Lewis 99.57203 ( 97.6196%) Valence non-Lewis 2.22518 ( 2.1816%) Rydberg non-Lewis 0.20279 ( 0.1988%) ------------------------------- Total unit 1 102.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C10H11N1O3\BESSELMAN\04-A ug-2024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=C onnectivity\\C10H11O3N 4-acetyloxyacetanilide conformer 1\\0,1\C\C,1,1 .519515366\N,2,1.376088225,1,113.7218195\C,3,1.41024727,2,129.3946192, 1,180.,0\C,4,1.396433065,3,117.578718,2,180.,0\C,5,1.388850709,4,121.8 556807,3,180.,0\C,6,1.391830708,5,118.6791825,4,0.,0\C,7,1.390498294,6 ,120.0257142,5,0.,0\C,4,1.398572484,5,118.8127585,6,0.,0\H,9,1.0779883 5,4,119.8413826,5,180.,0\H,8,1.082705539,9,120.0345303,4,180.,0\O,7,1. 396173177,6,126.3055069,5,180.,0\C,12,1.360384784,7,125.6029764,6,0.,0 \C,13,1.506107743,12,109.4659865,7,180.,0\H,14,1.086835172,13,109.2468 381,12,180.,0\H,14,1.091580693,13,110.0303566,12,-59.10364461,0\H,14,1 .091580693,13,110.0303566,12,59.10364461,0\O,13,1.20235504,14,125.1801 749,15,0.,0\H,6,1.076506687,7,120.899533,8,180.,0\H,5,1.085366387,6,11 8.4943696,7,180.,0\H,3,1.008593241,4,114.7661709,5,0.,0\O,2,1.21690310 4,1,122.4364645,3,180.,0\H,1,1.086808106,2,108.4490706,3,180.,0\H,1,1. 093070473,2,111.0350247,3,-60.11930661,0\H,1,1.093070473,2,111.0350247 ,3,60.11930661,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-668.3505468\ RMSD=7.392e-09\Dipole=0.505603,0.,-0.4300472\Quadrupole=-14.9765294,-3 .4697911,18.4463205,0.,-4.8276694,0.\PG=CS [SG(C10H7N1O3),X(H4)]\\@ The archive entry for this job was punched. THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 10 minutes 22.4 seconds. Elapsed time: 0 days 0 hours 10 minutes 24.7 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 4 07:12:20 2024.