Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/93501/Gau-41613.inp" -scrdir="/scratch/webmo-1704971/93501/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 41614. 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 9-Jan-2024 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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; -------- C16H13ON -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 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 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 17 B19 16 A18 15 D17 0 H 16 B20 17 A19 18 D18 0 H 15 B21 16 A20 17 D19 0 H 14 B22 15 A21 16 D20 0 C 12 B23 13 A22 14 D21 0 N 24 B24 13 A23 14 D22 0 H 11 B25 12 A24 13 D23 0 H 5 B26 4 A25 3 D24 0 H 4 B27 5 A26 6 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.42193 B2 1.35842 B3 1.40417 B4 1.38319 B5 1.4152 B6 1.40914 B7 1.39152 B8 1.08381 B9 1.08265 B10 1.45571 B11 1.3645 B12 1.48887 B13 1.40564 B14 1.39349 B15 1.39563 B16 1.39648 B17 1.39293 B18 1.08595 B19 1.08676 B20 1.08646 B21 1.08662 B22 1.08607 B23 1.43259 B24 1.16534 B25 1.08793 B26 1.08748 B27 1.08526 B28 1.09112 B29 1.09729 B30 1.09733 A1 118.56009 A2 115.83738 A3 119.875 A4 121.98821 A5 117.1035 A6 121.47252 A7 118.92209 A8 120.3692 A9 117.11868 A10 132.49806 A11 122.46526 A12 120.47813 A13 120.80212 A14 120.35789 A15 119.40047 A16 120.35408 A17 119.32838 A18 120.13364 A19 120.26632 A20 120.16277 A21 119.68768 A22 115.5111 A23 144.90062 A24 114.42504 A25 119.00901 A26 121.44321 A27 105.77945 A28 111.43993 A29 111.44299 D1 179.98052 D2 179.97166 D3 0.22078 D4 -0.44785 D5 0.34816 D6 -179.92814 D7 -179.476 D8 179.92151 D9 -174.72407 D10 -178.33141 D11 -151.44728 D12 178.7001 D13 0.33118 D14 0.5374 D15 -0.33085 D16 177.41114 D17 178.60481 D18 -179.56944 D19 -179.532 D20 179.96179 D21 27.1868 D22 22.50701 D23 2.96665 D24 -179.9308 D25 -179.86636 D26 -179.84617 D27 -61.06268 D28 61.37911 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.421929 3 6 0 1.193125 0.000000 2.071364 4 6 0 1.126423 0.000430 3.473950 5 6 0 2.291726 -0.000130 4.219127 6 6 0 3.569974 0.003488 3.611791 7 6 0 3.611547 -0.002073 2.203279 8 6 0 2.446686 -0.003534 1.442086 9 1 0 2.526835 -0.009054 0.361255 10 1 0 4.561376 -0.008206 1.683738 11 6 0 4.725372 0.004272 4.497315 12 6 0 6.066216 0.099878 4.263108 13 6 0 7.074820 0.039766 5.356652 14 6 0 8.307944 0.701789 5.226398 15 6 0 9.245933 0.672401 6.256505 16 6 0 8.976846 -0.023694 7.435841 17 6 0 7.762893 -0.700693 7.570542 18 6 0 6.825352 -0.676454 6.540644 19 1 0 5.905030 -1.243256 6.645683 20 1 0 7.550434 -1.265241 8.474529 21 1 0 9.709996 -0.049326 8.237233 22 1 0 10.189718 1.197149 6.135458 23 1 0 8.528419 1.247366 4.313554 24 6 0 6.594951 0.295942 2.946172 25 7 0 7.064808 0.464250 1.893113 26 1 0 4.456412 -0.067764 5.549008 27 1 0 2.223656 -0.000936 5.304475 28 1 0 0.150657 -0.000207 3.949000 29 1 0 -1.049995 0.002819 -0.296713 30 1 0 0.494186 0.893840 -0.401087 31 1 0 0.489249 -0.896568 -0.401155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421929 0.000000 3 C 2.390417 1.358423 0.000000 4 C 3.652008 2.340859 1.404171 0.000000 5 C 4.801358 3.616120 2.412428 1.383192 0.000000 6 C 5.078362 4.188105 2.832373 2.447438 1.415200 7 C 4.230569 3.695102 2.422018 2.791138 2.409476 8 C 2.840052 2.446772 1.402647 2.423135 2.781364 9 H 2.552544 2.740438 2.168717 3.413226 3.865039 10 H 4.862221 4.568891 3.390492 3.873479 3.402878 11 C 6.523419 5.638010 4.285093 3.741620 2.449498 12 C 7.415055 6.699347 5.344225 5.003420 3.776071 13 C 8.874029 8.095475 6.737139 6.239354 4.916660 14 C 9.840207 9.164520 7.814563 7.425443 6.140209 15 C 11.184062 10.455263 9.100288 8.609332 7.277651 16 C 11.656589 10.805160 9.453280 8.793538 7.418803 17 C 10.865845 9.927685 8.596150 7.830477 6.454180 18 C 9.477502 8.558286 7.221775 6.506963 5.138154 19 H 8.976646 7.981396 6.683721 5.868708 4.526533 20 H 11.420487 10.409085 9.111352 8.238666 6.882075 21 H 12.733360 11.863171 10.514631 9.816774 8.436725 22 H 11.954386 11.290743 9.944280 9.521505 8.214869 23 H 9.638288 9.091279 7.771092 7.553100 6.360936 24 C 7.229170 6.775270 5.480200 5.501879 4.497312 25 N 7.328773 7.095707 5.892704 6.162677 5.329944 26 H 7.117281 6.074288 4.769449 3.924199 2.541461 27 H 5.751704 4.474238 3.393376 2.134184 1.087481 28 H 3.951873 2.531558 2.147617 1.085262 2.158042 29 H 1.091117 2.014008 3.261807 4.353700 5.617821 30 H 1.097288 2.089631 2.720382 4.026638 5.037530 31 H 1.097326 2.089697 2.722614 4.028280 5.039795 6 7 8 9 10 6 C 0.000000 7 C 1.409136 0.000000 8 C 2.443245 1.391516 0.000000 9 H 3.413836 2.137686 1.083812 0.000000 10 H 2.168041 1.082653 2.128458 2.426586 0.000000 11 C 1.455712 2.550147 3.811417 4.684094 2.818380 12 C 2.581614 3.206040 4.590192 5.269112 2.988206 13 C 3.915329 4.683992 6.061793 6.755779 4.450843 14 C 5.054002 5.629459 7.012335 7.589211 5.204930 15 C 6.297497 6.973511 8.358545 8.964632 6.581678 16 C 6.622565 7.494439 8.863888 9.573538 7.251435 17 C 5.809316 6.821236 8.142854 8.936917 6.736744 18 C 4.431477 5.440227 6.754320 7.556952 5.400155 19 H 4.026333 5.151268 6.369810 7.240821 5.286932 20 H 6.410925 7.512590 8.780399 9.624955 7.525254 21 H 7.687481 8.579156 9.946446 10.659758 8.334163 22 H 7.184339 7.757093 9.133669 9.670373 7.276600 23 H 5.160027 5.494542 6.840874 7.295085 4.922380 24 C 3.111119 3.088916 4.422676 4.829533 2.412814 25 N 3.921736 3.498381 4.663614 4.812879 2.556212 26 H 2.131586 3.451379 4.572738 5.535295 3.867154 27 H 2.162816 3.397596 3.868824 4.952515 4.309840 28 H 3.435907 3.876249 3.399468 4.303279 4.958420 29 H 6.051489 5.289608 3.905156 3.636863 5.950613 30 H 5.133847 4.159726 2.831046 2.351179 4.658564 31 H 5.138551 4.163165 2.833127 2.349619 4.660278 11 12 13 14 15 11 C 0.000000 12 C 1.364499 0.000000 13 C 2.501925 1.488870 0.000000 14 C 3.721950 2.513079 1.405644 0.000000 15 C 4.896592 3.796315 2.433864 1.393488 0.000000 16 C 5.168245 4.307351 2.818645 2.419793 1.395633 17 C 4.378154 3.802466 2.433728 2.785507 2.410703 18 C 3.008072 2.523123 1.406073 2.413478 2.785562 19 H 2.750165 2.739827 2.162442 3.401700 3.870766 20 H 5.040919 4.669317 3.413269 3.872129 3.398353 21 H 6.231880 5.393798 3.905103 3.405151 2.158594 22 H 5.827996 4.659717 3.413013 2.147753 1.086620 23 H 4.005274 2.716932 2.158542 1.086070 2.149527 24 C 2.446721 1.432593 2.471096 2.880709 4.257667 25 N 3.530780 2.597466 3.489468 3.565473 4.882603 26 H 1.087928 2.067151 2.627666 3.940887 4.897745 27 H 2.628710 3.982446 4.851615 6.125233 7.118435 28 H 4.607460 5.924738 7.065913 8.286487 9.407499 29 H 7.505836 8.452328 9.898208 10.888725 12.222894 30 H 6.533652 7.309761 8.785542 9.631213 10.998437 31 H 6.538445 7.338312 8.797660 9.765044 11.111508 16 17 18 19 20 16 C 0.000000 17 C 1.396480 0.000000 18 C 2.420001 1.392933 0.000000 19 H 3.398196 2.145086 1.085951 0.000000 20 H 2.157537 1.086759 2.147632 2.460186 0.000000 21 H 1.086459 2.158695 3.404831 4.293747 2.489672 22 H 2.156968 3.398639 3.872147 4.957263 4.301213 23 H 3.400788 3.871555 3.400213 4.303974 4.958161 24 C 5.092418 4.872593 3.730799 4.065895 5.823484 25 N 5.883521 5.837604 4.791460 5.181465 6.822170 26 H 4.898613 3.926833 2.639266 2.164018 4.423302 27 H 7.081583 6.025601 4.812489 4.110318 6.326316 28 H 9.490007 8.458865 7.192043 6.475344 8.765696 29 H 12.662174 11.834510 10.451409 9.905652 12.349495 30 H 11.585113 10.905205 9.525603 9.137909 11.542479 31 H 11.585324 10.793157 9.401235 8.894313 11.347864 21 22 23 24 25 21 H 0.000000 22 H 2.490239 0.000000 23 H 4.297998 2.466124 0.000000 24 C 6.149637 4.889383 2.552105 0.000000 25 N 6.892650 5.319745 2.934955 1.165344 0.000000 26 H 5.901444 5.900400 4.453892 3.388272 4.522426 27 H 8.040441 8.098400 6.503093 4.975736 5.940584 28 H 10.477228 10.343936 8.477986 6.528575 7.228269 29 H 13.733475 13.005014 10.702779 8.309478 8.417736 30 H 12.666541 11.697083 9.322109 6.984336 6.972874 31 H 12.663401 11.883184 9.563116 7.064438 7.096018 26 27 28 29 30 26 H 0.000000 27 H 2.247100 0.000000 28 H 4.593922 2.476820 0.000000 29 H 8.031062 6.487689 4.412216 0.000000 30 H 7.213012 6.028691 4.454278 1.785863 0.000000 31 H 7.199288 6.030302 4.454432 1.785799 1.790415 31 31 H 0.000000 Stoichiometry C16H13NO Framework group C1[X(C16H13NO)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.048231 0.618596 0.131090 2 8 0 5.268410 -0.546900 -0.104239 3 6 0 3.914586 -0.439768 -0.072675 4 6 0 3.201144 -1.625071 -0.312997 5 6 0 1.818081 -1.611439 -0.299972 6 6 0 1.082299 -0.427830 -0.054036 7 6 0 1.820038 0.747824 0.189363 8 6 0 3.211529 0.747148 0.181020 9 1 0 3.737303 1.674898 0.374643 10 1 0 1.310788 1.681484 0.392045 11 6 0 -0.369461 -0.534272 -0.066709 12 6 0 -1.362845 0.395655 0.034686 13 6 0 -2.805528 0.027716 0.030114 14 6 0 -3.769714 0.929291 -0.452942 15 6 0 -5.118770 0.581719 -0.485332 16 6 0 -5.535795 -0.669969 -0.030186 17 6 0 -4.589975 -1.567944 0.469034 18 6 0 -3.241373 -1.221344 0.506485 19 1 0 -2.525564 -1.915344 0.936917 20 1 0 -4.904239 -2.536978 0.847526 21 1 0 -6.588162 -0.939095 -0.052274 22 1 0 -5.845132 1.292907 -0.869197 23 1 0 -3.457166 1.906043 -0.810456 24 6 0 -1.084056 1.798128 0.122251 25 7 0 -0.900562 2.947142 0.186465 26 1 0 -0.720847 -1.555021 -0.201564 27 1 0 1.279773 -2.537698 -0.486741 28 1 0 3.756528 -2.537534 -0.504709 29 1 0 7.088913 0.299632 0.055070 30 1 0 5.848873 1.393029 -0.620276 31 1 0 5.865256 1.028241 1.132507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3148019 0.1642828 0.1478171 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 25 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 27 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 28 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 29 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 30 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 31 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 556 primitive gaussians, 296 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1109.5395245941 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 296 RedAO= T EigKep= 4.08D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -747.474617105 A.U. after 15 cycles NFock= 15 Conv=0.93D-08 -V/T= 2.0097 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19221 -14.33081 -10.26245 -10.25085 -10.23178 Alpha occ. eigenvalues -- -10.22477 -10.21985 -10.21135 -10.20742 -10.20463 Alpha occ. eigenvalues -- -10.20131 -10.19876 -10.19641 -10.19572 -10.19545 Alpha occ. eigenvalues -- -10.19439 -10.19389 -10.19330 -1.07808 -0.90292 Alpha occ. eigenvalues -- -0.86926 -0.86158 -0.81845 -0.77466 -0.76040 Alpha occ. eigenvalues -- -0.74950 -0.73588 -0.70609 -0.65684 -0.62193 Alpha occ. eigenvalues -- -0.61357 -0.59801 -0.58582 -0.54680 -0.53238 Alpha occ. eigenvalues -- -0.50846 -0.49690 -0.47939 -0.47082 -0.45683 Alpha occ. eigenvalues -- -0.45250 -0.44397 -0.43650 -0.42624 -0.42477 Alpha occ. eigenvalues -- -0.40848 -0.39748 -0.38783 -0.38065 -0.36884 Alpha occ. eigenvalues -- -0.36101 -0.35873 -0.35282 -0.34547 -0.34022 Alpha occ. eigenvalues -- -0.33766 -0.31769 -0.29079 -0.26318 -0.25524 Alpha occ. eigenvalues -- -0.25465 -0.20873 Alpha virt. eigenvalues -- -0.06894 -0.01001 -0.00541 0.00211 0.03073 Alpha virt. eigenvalues -- 0.03933 0.08677 0.09223 0.09767 0.11290 Alpha virt. eigenvalues -- 0.12074 0.12965 0.14616 0.14726 0.15083 Alpha virt. eigenvalues -- 0.15773 0.16101 0.16484 0.17363 0.17551 Alpha virt. eigenvalues -- 0.18453 0.19687 0.20338 0.22783 0.24371 Alpha virt. eigenvalues -- 0.25304 0.27668 0.29581 0.30151 0.31323 Alpha virt. eigenvalues -- 0.32942 0.33218 0.34381 0.36482 0.41207 Alpha virt. eigenvalues -- 0.41950 0.43469 0.47405 0.48802 0.49882 Alpha virt. eigenvalues -- 0.50866 0.51845 0.52541 0.53288 0.53430 Alpha virt. eigenvalues -- 0.53753 0.54592 0.55423 0.55620 0.56693 Alpha virt. eigenvalues -- 0.57614 0.58002 0.58240 0.58989 0.59304 Alpha virt. eigenvalues -- 0.59662 0.60060 0.60532 0.60895 0.61567 Alpha virt. eigenvalues -- 0.61640 0.61927 0.63267 0.64823 0.65508 Alpha virt. eigenvalues -- 0.66101 0.67631 0.68368 0.68990 0.71864 Alpha virt. eigenvalues -- 0.73009 0.74989 0.75847 0.76763 0.79573 Alpha virt. eigenvalues -- 0.80526 0.81569 0.82067 0.83183 0.83625 Alpha virt. eigenvalues -- 0.83748 0.84575 0.84890 0.85157 0.86529 Alpha virt. eigenvalues -- 0.87504 0.87822 0.89453 0.90864 0.92121 Alpha virt. eigenvalues -- 0.92899 0.93634 0.94864 0.96709 0.97021 Alpha virt. eigenvalues -- 0.98992 1.00419 1.00558 1.01431 1.03672 Alpha virt. eigenvalues -- 1.04734 1.05228 1.08049 1.09179 1.09612 Alpha virt. eigenvalues -- 1.11531 1.13664 1.15569 1.16170 1.17893 Alpha virt. eigenvalues -- 1.20053 1.22367 1.23478 1.25364 1.27800 Alpha virt. eigenvalues -- 1.28239 1.29752 1.32272 1.33898 1.36032 Alpha virt. eigenvalues -- 1.39151 1.41115 1.42243 1.43190 1.43670 Alpha virt. eigenvalues -- 1.44160 1.44868 1.46029 1.47200 1.48877 Alpha virt. eigenvalues -- 1.49119 1.50264 1.51223 1.51558 1.51708 Alpha virt. eigenvalues -- 1.55438 1.62115 1.62998 1.68353 1.69062 Alpha virt. eigenvalues -- 1.73284 1.75556 1.78186 1.79523 1.79999 Alpha virt. eigenvalues -- 1.81398 1.83638 1.84603 1.85900 1.87882 Alpha virt. eigenvalues -- 1.88653 1.89898 1.91594 1.94243 1.95830 Alpha virt. eigenvalues -- 1.96302 1.96659 1.97694 1.98356 2.00334 Alpha virt. eigenvalues -- 2.02659 2.03698 2.04614 2.05369 2.06972 Alpha virt. eigenvalues -- 2.09073 2.11102 2.11806 2.12956 2.13530 Alpha virt. eigenvalues -- 2.13834 2.15281 2.16383 2.19519 2.22444 Alpha virt. eigenvalues -- 2.22906 2.24005 2.26634 2.28646 2.30198 Alpha virt. eigenvalues -- 2.30535 2.30920 2.33343 2.34524 2.38782 Alpha virt. eigenvalues -- 2.40845 2.47247 2.49261 2.53431 2.54083 Alpha virt. eigenvalues -- 2.57295 2.58716 2.61147 2.64568 2.64858 Alpha virt. eigenvalues -- 2.66114 2.68586 2.69908 2.71416 2.74044 Alpha virt. eigenvalues -- 2.74617 2.76239 2.76810 2.80332 2.82233 Alpha virt. eigenvalues -- 2.82985 2.89352 2.92276 2.97099 2.98930 Alpha virt. eigenvalues -- 3.07300 3.15441 3.26386 3.35107 3.41141 Alpha virt. eigenvalues -- 3.46397 4.03673 4.04065 4.08438 4.09415 Alpha virt. eigenvalues -- 4.11168 4.11416 4.14506 4.17051 4.21951 Alpha virt. eigenvalues -- 4.26510 4.32192 4.32792 4.34984 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-0.26375 224 4XX -0.11359 -0.63268 0.14360 0.86698 -0.51652 225 4YY -0.08955 -0.56752 0.11201 0.64932 -0.37757 226 4ZZ -0.08646 -0.52615 0.10823 0.61640 -0.35547 227 4XY 0.00587 0.10448 -0.01528 -0.06698 0.03315 228 4XZ -0.00634 -0.06586 0.00979 0.06805 -0.04306 229 4YZ 0.00393 0.04184 -0.00765 -0.03666 0.02331 230 18 C 1S 0.00378 -0.05191 -0.00626 -0.14981 0.11780 231 2S -0.03486 0.38751 0.01693 0.71655 -0.55971 232 2PX -0.01063 -0.06887 0.01370 0.08619 -0.06150 233 2PY -0.00849 -0.12637 0.00177 -0.05186 0.06998 234 2PZ 0.00323 0.03438 -0.00731 0.02733 -0.04047 235 3S 0.01805 0.14470 0.20631 2.36755 -2.10499 236 3PX -0.10849 0.19634 0.05149 -0.54704 0.71880 237 3PY -0.02633 -0.00366 0.12682 0.62240 -0.53064 238 3PZ -0.00507 0.04316 -0.01857 -0.33448 0.32942 239 4XX 0.04217 -0.16317 -0.04134 -0.69089 0.52341 240 4YY 0.00453 -0.36540 -0.00941 -0.63448 0.54346 241 4ZZ 0.01364 -0.21898 -0.01986 -0.52638 0.41482 242 4XY 0.00310 -0.00666 -0.00848 -0.12371 0.09959 243 4XZ 0.00339 0.00994 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-0.54538 263 3PZ 0.08478 -0.21344 -0.04908 -0.11562 -0.04252 264 4XX 0.25939 -0.74743 -0.52194 -0.75632 -0.36123 265 4YY 0.35222 -0.97887 -0.97935 -1.40868 -0.76634 266 4ZZ 0.25885 -0.79315 -0.54355 -0.72233 -0.32100 267 4XY 0.00869 -0.04787 -0.08533 -0.16858 -0.09372 268 4XZ 0.00275 -0.00379 -0.00343 -0.00546 -0.00701 269 4YZ 0.00751 -0.00407 -0.02882 -0.03782 -0.03782 270 25 N 1S 0.05091 -0.19000 -0.00726 -0.05329 0.00244 271 2S -0.02447 0.05237 0.14900 0.18995 0.13258 272 2PX 0.00762 -0.02712 -0.03614 -0.04813 -0.02727 273 2PY 0.05942 -0.14515 -0.23730 -0.34064 -0.20325 274 2PZ 0.00320 -0.00851 -0.01286 -0.01946 -0.01081 275 3S -1.38943 4.71289 0.58928 1.97522 0.36203 276 3PX 0.06146 -0.19289 -0.06351 -0.08938 -0.03320 277 3PY 0.42318 -1.45478 -0.23108 -0.65707 -0.13471 278 3PZ 0.01861 -0.08535 -0.01039 -0.03707 -0.00036 279 4XX 0.16157 -0.59575 -0.06785 -0.22527 -0.03116 280 4YY 0.08837 -0.34958 0.11699 0.07443 0.11415 281 4ZZ 0.15646 -0.59133 -0.07192 -0.23156 -0.03638 282 4XY 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2PY -0.00217 80 2PZ -0.00053 81 3S 2.62017 82 3PX 0.91819 83 3PY 0.00454 84 3PZ -0.00315 85 4XX -0.90025 86 4YY -0.85812 87 4ZZ -0.62988 88 4XY -0.07881 89 4XZ -0.01252 90 4YZ -0.05318 91 7 C 1S 0.12072 92 2S -0.53931 93 2PX 0.01962 94 2PY -0.09872 95 2PZ -0.01908 96 3S -2.74247 97 3PX -0.74578 98 3PY 0.75668 99 3PZ 0.15685 100 4XX 0.54152 101 4YY 0.57170 102 4ZZ 0.39569 103 4XY 0.10815 104 4XZ 0.02326 105 4YZ 0.04501 106 8 C 1S -0.12017 107 2S 0.45769 108 2PX 0.03882 109 2PY 0.08665 110 2PZ 0.01689 111 3S 2.86866 112 3PX -0.91352 113 3PY -1.05602 114 3PZ -0.21160 115 4XX -0.52686 116 4YY -0.48335 117 4ZZ -0.40154 118 4XY 0.10267 119 4XZ 0.02229 120 4YZ -0.02234 121 9 H 1S 0.07381 122 2S 0.19849 123 10 H 1S -0.07217 124 2S 0.00496 125 11 C 1S 0.14402 126 2S -0.90079 127 2PX -0.01436 128 2PY 0.13064 129 2PZ 0.01758 130 3S -0.87598 131 3PX -0.12313 132 3PY -0.19305 133 3PZ -0.01872 134 4XX 0.95136 135 4YY 0.65210 136 4ZZ 0.48469 137 4XY -0.16159 138 4XZ -0.02792 139 4YZ 0.02536 140 12 C 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-0.05784 201 2S 0.22993 202 2PX -0.04576 203 2PY -0.01267 204 2PZ -0.00077 205 3S 1.22580 206 3PX 0.54858 207 3PY 0.15158 208 3PZ 0.01339 209 4XX -0.20915 210 4YY -0.27392 211 4ZZ -0.20722 212 4XY 0.01912 213 4XZ -0.01024 214 4YZ 0.04250 215 17 C 1S 0.06089 216 2S -0.26577 217 2PX 0.02275 218 2PY 0.03865 219 2PZ -0.01307 220 3S -1.33411 221 3PX -0.20128 222 3PY -0.50433 223 3PZ 0.18710 224 4XX 0.32065 225 4YY 0.22393 226 4ZZ 0.20724 227 4XY -0.01392 228 4XZ 0.02794 229 4YZ -0.01526 230 18 C 1S -0.08279 231 2S 0.39701 232 2PX 0.03605 233 2PY -0.06110 234 2PZ 0.03806 235 3S 1.50582 236 3PX -0.50575 237 3PY 0.43198 238 3PZ -0.25984 239 4XX -0.37494 240 4YY -0.39129 241 4ZZ -0.29422 242 4XY -0.07514 243 4XZ 0.02105 244 4YZ 0.05622 245 19 H 1S 0.05188 246 2S 0.08583 247 20 H 1S -0.02731 248 2S -0.06169 249 21 H 1S 0.02741 250 2S 0.07556 251 22 H 1S -0.02912 252 2S -0.05996 253 23 H 1S 0.04787 254 2S 0.07518 255 24 C 1S 0.17570 256 2S -0.95849 257 2PX 0.00713 258 2PY 0.04556 259 2PZ 0.00278 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186 2S 0.71156 187 2PX 0.75482 188 2PY 0.73068 189 2PZ 0.59106 190 3S 0.51929 191 3PX 0.21134 192 3PY 0.22090 193 3PZ 0.39155 194 4XX 0.00453 195 4YY 0.00107 196 4ZZ -0.01986 197 4XY 0.01283 198 4XZ 0.00600 199 4YZ 0.00509 200 16 C 1S 1.99188 201 2S 0.71167 202 2PX 0.74973 203 2PY 0.73273 204 2PZ 0.59339 205 3S 0.51337 206 3PX 0.22338 207 3PY 0.21423 208 3PZ 0.38502 209 4XX 0.01307 210 4YY -0.00269 211 4ZZ -0.02030 212 4XY 0.01036 213 4XZ 0.00351 214 4YZ 0.00559 215 17 C 1S 1.99189 216 2S 0.71128 217 2PX 0.75802 218 2PY 0.72417 219 2PZ 0.59438 220 3S 0.51856 221 3PX 0.17984 222 3PY 0.25394 223 3PZ 0.39229 224 4XX 0.00082 225 4YY 0.00645 226 4ZZ -0.01961 227 4XY 0.01077 228 4XZ 0.00682 229 4YZ 0.00441 230 18 C 1S 1.99189 231 2S 0.70978 232 2PX 0.75713 233 2PY 0.71832 234 2PZ 0.60480 235 3S 0.52001 236 3PX 0.20818 237 3PY 0.26682 238 3PZ 0.39119 239 4XX 0.00459 240 4YY 0.00029 241 4ZZ -0.01905 242 4XY 0.01243 243 4XZ 0.00637 244 4YZ 0.00521 245 19 H 1S 0.53420 246 2S 0.33291 247 20 H 1S 0.53321 248 2S 0.33342 249 21 H 1S 0.53304 250 2S 0.33371 251 22 H 1S 0.53290 252 2S 0.33028 253 23 H 1S 0.53053 254 2S 0.31469 255 24 C 1S 1.99236 256 2S 0.73226 257 2PX 0.59408 258 2PY 0.81612 259 2PZ 0.59368 260 3S 0.40835 261 3PX 0.29919 262 3PY -0.04087 263 3PZ 0.34140 264 4XX -0.02468 265 4YY 0.01590 266 4ZZ -0.02757 267 4XY 0.01358 268 4XZ 0.00051 269 4YZ 0.01622 270 25 N 1S 1.99282 271 2S 0.84193 272 2PX 0.66512 273 2PY 0.92824 274 2PZ 0.66905 275 3S 1.15924 276 3PX 0.41290 277 3PY 0.45920 278 3PZ 0.42099 279 4XX -0.01972 280 4YY -0.01125 281 4ZZ -0.02087 282 4XY 0.01335 283 4XZ 0.00036 284 4YZ 0.01285 285 26 H 1S 0.53503 286 2S 0.31998 287 27 H 1S 0.53378 288 2S 0.32983 289 28 H 1S 0.52906 290 2S 0.32591 291 29 H 1S 0.53088 292 2S 0.29368 293 30 H 1S 0.53097 294 2S 0.30921 295 31 H 1S 0.53107 296 2S 0.30988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900381 0.243459 -0.042766 0.004216 -0.000130 -0.000008 2 O 0.243459 8.189038 0.285228 -0.054679 0.003232 0.000117 3 C -0.042766 0.285228 4.504986 0.534201 -0.015322 -0.030810 4 C 0.004216 -0.054679 0.534201 4.991236 0.509223 -0.021965 5 C -0.000130 0.003232 -0.015322 0.509223 5.013332 0.491998 6 C -0.000008 0.000117 -0.030810 -0.021965 0.491998 4.632989 7 C 0.000361 0.004081 -0.001417 -0.040086 -0.053327 0.522198 8 C -0.006013 -0.060648 0.460993 -0.063007 -0.046364 -0.015232 9 H 0.006264 -0.007591 -0.045613 0.004291 0.000755 0.002758 10 H -0.000008 -0.000045 0.002990 0.000445 0.005420 -0.036063 11 C -0.000000 -0.000001 0.000235 0.006151 -0.030421 0.384041 12 C -0.000000 -0.000000 0.000008 -0.000250 0.008079 -0.019583 13 C -0.000000 0.000000 0.000000 0.000001 -0.000190 0.003861 14 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000133 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000001 16 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000005 18 C -0.000000 0.000000 0.000000 -0.000000 -0.000012 0.000636 19 H 0.000000 -0.000000 0.000000 -0.000001 -0.000016 0.000086 20 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 23 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000008 24 C 0.000000 0.000000 -0.000002 0.000003 -0.000050 -0.017121 25 N 0.000000 0.000000 -0.000000 0.000000 -0.000013 -0.001164 26 H 0.000000 -0.000000 0.000008 0.000373 -0.010466 -0.038372 27 H 0.000003 -0.000059 0.004305 -0.041935 0.353260 -0.044754 28 H -0.000217 0.000010 -0.035967 0.346258 -0.038443 0.003687 29 H 0.386421 -0.032915 0.003096 -0.000110 0.000004 -0.000000 30 H 0.364471 -0.034380 -0.004439 0.000027 0.000002 -0.000001 31 H 0.364289 -0.034466 -0.004441 0.000029 -0.000000 0.000000 7 8 9 10 11 12 1 C 0.000361 -0.006013 0.006264 -0.000008 -0.000000 -0.000000 2 O 0.004081 -0.060648 -0.007591 -0.000045 -0.000001 -0.000000 3 C -0.001417 0.460993 -0.045613 0.002990 0.000235 0.000008 4 C -0.040086 -0.063007 0.004291 0.000445 0.006151 -0.000250 5 C -0.053327 -0.046364 0.000755 0.005420 -0.030421 0.008079 6 C 0.522198 -0.015232 0.002758 -0.036063 0.384041 -0.019583 7 C 5.063890 0.464706 -0.033284 0.343116 -0.060252 -0.018281 8 C 0.464706 5.120854 0.354588 -0.034343 0.007871 0.000127 9 H -0.033284 0.354588 0.576461 -0.005010 -0.000176 0.000000 10 H 0.343116 -0.034343 -0.005010 0.534157 -0.010304 0.002268 11 C -0.060252 0.007871 -0.000176 -0.010304 5.162467 0.510783 12 C -0.018281 0.000127 0.000000 0.002268 0.510783 5.089319 13 C 0.000122 0.000000 -0.000000 0.000051 -0.019581 0.369965 14 C 0.000012 0.000000 0.000000 -0.000000 0.007272 -0.046709 15 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000199 0.006010 16 C 0.000000 -0.000000 0.000000 0.000000 0.000010 0.000639 17 C 0.000000 0.000000 -0.000000 0.000000 0.000379 0.006798 18 C -0.000014 -0.000000 -0.000000 0.000002 -0.019455 -0.053793 19 H 0.000003 -0.000000 0.000000 -0.000000 0.005336 -0.011759 20 H -0.000000 -0.000000 0.000000 -0.000000 0.000003 -0.000209 21 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000006 22 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000182 23 H 0.000001 -0.000000 0.000000 0.000001 0.000060 -0.013073 24 C -0.000630 0.000285 0.000003 0.012582 -0.055432 0.238197 25 N -0.006044 0.000210 -0.000005 0.009573 0.001146 -0.098616 26 H 0.006338 -0.000178 0.000002 0.000037 0.341680 -0.051832 27 H 0.006435 0.000129 0.000016 -0.000162 -0.010331 0.000258 28 H 0.000009 0.007384 -0.000157 0.000013 -0.000122 0.000002 29 H 0.000003 0.000223 -0.000097 -0.000000 -0.000000 -0.000000 30 H -0.000142 0.004397 0.001679 0.000003 0.000000 0.000000 31 H -0.000155 0.004352 0.001774 -0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 2 O 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 C 0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000190 0.000000 0.000000 -0.000000 0.000000 -0.000012 6 C 0.003861 -0.000133 0.000001 -0.000000 -0.000005 0.000636 7 C 0.000122 0.000012 -0.000000 0.000000 0.000000 -0.000014 8 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 H 0.000051 -0.000000 -0.000000 0.000000 0.000000 0.000002 11 C -0.019581 0.007272 -0.000199 0.000010 0.000379 -0.019455 12 C 0.369965 -0.046709 0.006010 0.000639 0.006798 -0.053793 13 C 4.672997 0.512185 -0.011646 -0.033830 -0.013695 0.528078 14 C 0.512185 5.027303 0.515678 -0.036762 -0.044808 -0.058671 15 C -0.011646 0.515678 4.864338 0.547899 -0.024684 -0.044569 16 C -0.033830 -0.036762 0.547899 4.853915 0.546894 -0.037527 17 C -0.013695 -0.044808 -0.024684 0.546894 4.871422 0.516539 18 C 0.528078 -0.058671 -0.044569 -0.037527 0.516539 5.009923 19 H -0.041904 0.006382 0.000257 0.004755 -0.043348 0.349931 20 H 0.003443 0.000868 0.004534 -0.042456 0.356980 -0.038421 21 H 0.000628 0.004794 -0.042593 0.359631 -0.043141 0.004821 22 H 0.003372 -0.037997 0.358306 -0.042750 0.004516 0.000879 23 H -0.041680 0.352748 -0.041263 0.004534 0.000273 0.006241 24 C -0.049119 -0.017463 0.000630 -0.000009 -0.000138 0.006340 25 N -0.003938 -0.002028 0.000061 -0.000000 0.000000 -0.000080 26 H -0.011637 0.000034 -0.000012 -0.000007 0.000055 0.007135 27 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000015 28 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 31 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000002 4 C -0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.000003 5 C -0.000016 -0.000000 0.000000 0.000000 0.000000 -0.000050 6 C 0.000086 0.000000 -0.000000 -0.000000 0.000008 -0.017121 7 C 0.000003 -0.000000 -0.000000 0.000000 0.000001 -0.000630 8 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000285 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 10 H -0.000000 -0.000000 -0.000000 0.000000 0.000001 0.012582 11 C 0.005336 0.000003 -0.000000 0.000001 0.000060 -0.055432 12 C -0.011759 -0.000209 0.000006 -0.000182 -0.013073 0.238197 13 C -0.041904 0.003443 0.000628 0.003372 -0.041680 -0.049119 14 C 0.006382 0.000868 0.004794 -0.037997 0.352748 -0.017463 15 C 0.000257 0.004534 -0.042593 0.358306 -0.041263 0.000630 16 C 0.004755 -0.042456 0.359631 -0.042750 0.004534 -0.000009 17 C -0.043348 0.356980 -0.043141 0.004516 0.000273 -0.000138 18 C 0.349931 -0.038421 0.004821 0.000879 0.006241 0.006340 19 H 0.599384 -0.005686 -0.000176 0.000017 -0.000149 -0.000185 20 H -0.005686 0.593161 -0.005420 -0.000186 0.000016 0.000001 21 H -0.000176 -0.005420 0.593764 -0.005401 -0.000165 0.000000 22 H 0.000017 -0.000186 -0.005401 0.587797 -0.005185 -0.000002 23 H -0.000149 0.000016 -0.000165 -0.005185 0.568132 0.011799 24 C -0.000185 0.000001 0.000000 -0.000002 0.011799 4.770805 25 N -0.000003 -0.000000 0.000000 -0.000000 0.002932 0.823942 26 H 0.004174 0.000006 -0.000000 0.000000 -0.000008 0.006080 27 H 0.000010 0.000000 0.000000 0.000000 0.000000 0.000005 28 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 29 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000003 -0.000217 0.386421 0.364471 2 O 0.000000 -0.000000 -0.000059 0.000010 -0.032915 -0.034380 3 C -0.000000 0.000008 0.004305 -0.035967 0.003096 -0.004439 4 C 0.000000 0.000373 -0.041935 0.346258 -0.000110 0.000027 5 C -0.000013 -0.010466 0.353260 -0.038443 0.000004 0.000002 6 C -0.001164 -0.038372 -0.044754 0.003687 -0.000000 -0.000001 7 C -0.006044 0.006338 0.006435 0.000009 0.000003 -0.000142 8 C 0.000210 -0.000178 0.000129 0.007384 0.000223 0.004397 9 H -0.000005 0.000002 0.000016 -0.000157 -0.000097 0.001679 10 H 0.009573 0.000037 -0.000162 0.000013 -0.000000 0.000003 11 C 0.001146 0.341680 -0.010331 -0.000122 -0.000000 0.000000 12 C -0.098616 -0.051832 0.000258 0.000002 -0.000000 0.000000 13 C -0.003938 -0.011637 0.000000 -0.000000 0.000000 0.000000 14 C -0.002028 0.000034 0.000000 0.000000 0.000000 0.000000 15 C 0.000061 -0.000012 -0.000000 -0.000000 -0.000000 0.000000 16 C -0.000000 -0.000007 0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000055 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000080 0.007135 -0.000015 0.000000 -0.000000 -0.000000 19 H -0.000003 0.004174 0.000010 0.000000 -0.000000 -0.000000 20 H -0.000000 0.000006 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.002932 -0.000008 0.000000 0.000000 0.000000 -0.000000 24 C 0.823942 0.006080 0.000005 -0.000000 0.000000 -0.000000 25 N 6.798281 -0.000049 0.000000 -0.000000 0.000000 -0.000000 26 H -0.000049 0.593107 0.008567 -0.000018 0.000000 -0.000000 27 H 0.000000 0.008567 0.594172 -0.006286 -0.000000 -0.000000 28 H -0.000000 -0.000018 -0.006286 0.578791 -0.000028 0.000027 29 H 0.000000 0.000000 -0.000000 -0.000028 0.529925 -0.030908 30 H -0.000000 -0.000000 -0.000000 0.000027 -0.030908 0.586623 31 H -0.000000 0.000000 -0.000000 0.000028 -0.031049 -0.047184 31 1 C 0.364289 2 O -0.034466 3 C -0.004441 4 C 0.000029 5 C -0.000000 6 C 0.000000 7 C -0.000155 8 C 0.004352 9 H 0.001774 10 H -0.000001 11 C 0.000000 12 C 0.000000 13 C -0.000000 14 C -0.000000 15 C -0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 H 0.000000 20 H -0.000000 21 H -0.000000 22 H 0.000000 23 H 0.000000 24 C 0.000000 25 N -0.000000 26 H 0.000000 27 H -0.000000 28 H 0.000028 29 H -0.031049 30 H -0.047184 31 H 0.587773 Mulliken charges: 1 1 C -0.220723 2 O -0.500381 3 C 0.384728 4 C -0.174422 5 C -0.190552 6 C 0.182833 7 C -0.197641 8 C -0.200332 9 H 0.143342 10 H 0.175279 11 C -0.221161 12 C 0.081825 13 C 0.132519 14 C -0.182705 15 C -0.132747 16 C -0.124936 17 C -0.134035 18 C -0.177968 19 H 0.132891 20 H 0.133368 21 H 0.133251 22 H 0.136815 23 H 0.154778 24 C 0.269476 25 N -0.524206 26 H 0.144983 27 H 0.136382 28 H 0.145028 29 H 0.175437 30 H 0.159824 31 H 0.159051 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.273588 2 O -0.500381 3 C 0.384728 4 C -0.029394 5 C -0.054170 6 C 0.182833 7 C -0.022362 8 C -0.056989 11 C -0.076178 12 C 0.081825 13 C 0.132519 14 C -0.027927 15 C 0.004069 16 C 0.008315 17 C -0.000667 18 C -0.045077 24 C 0.269476 25 N -0.524206 Electronic spatial extent (au): = 6919.2242 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7236 Y= -2.6245 Z= -0.0273 Tot= 3.1400 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.5205 YY= -107.1961 ZZ= -106.8933 XY= 10.4973 XZ= 2.5522 YZ= -1.8186 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.3495 YY= -10.3261 ZZ= -10.0234 XY= 10.4973 XZ= 2.5522 YZ= -1.8186 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 72.7294 YYY= -56.0685 ZZZ= 0.6328 XYY= 16.8750 XXY= 38.6695 XXZ= 1.5301 XZZ= 13.5234 YZZ= 1.8657 YYZ= -3.1416 XYZ= 14.9809 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6740.7601 YYYY= -1193.0484 ZZZZ= -174.3526 XXXY= 270.6554 XXXZ= 96.6327 YYYX= 32.2690 YYYZ= -13.3360 ZZZX= 2.0357 ZZZY= -1.2526 XXYY= -1438.1171 XXZZ= -1428.2941 YYZZ= -210.0001 XXYZ= -39.5528 YYXZ= -8.2683 ZZXY= -1.6379 N-N= 1.109539524594D+03 E-N=-3.952976010813D+03 KE= 7.403199045797D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.192215 29.023871 2 O -14.330813 21.962659 3 O -10.262454 15.884919 4 O -10.250846 15.884209 5 O -10.231778 15.881192 6 O -10.224771 15.876464 7 O -10.219850 15.881218 8 O -10.211349 15.881463 9 O -10.207416 15.880112 10 O -10.204630 15.880944 11 O -10.201308 15.879739 12 O -10.198763 15.880991 13 O -10.196412 15.877206 14 O -10.195718 15.879860 15 O -10.195451 15.881203 16 O -10.194388 15.876039 17 O -10.193887 15.882344 18 O -10.193295 15.885427 19 O -1.078083 2.526127 20 O -0.902923 2.137422 21 O -0.869261 1.588694 22 O -0.861577 1.522321 23 O -0.818451 1.610754 24 O -0.774661 1.654376 25 O -0.760400 1.590448 26 O -0.749503 1.595314 27 O -0.735880 1.657356 28 O -0.706092 1.677974 29 O -0.656838 1.575830 30 O -0.621931 1.445080 31 O -0.613572 1.485295 32 O -0.598013 1.551163 33 O -0.585824 1.552285 34 O -0.546797 1.315909 35 O -0.532384 1.183606 36 O -0.508456 1.494321 37 O -0.496904 1.374208 38 O -0.479387 1.255464 39 O -0.470816 1.391867 40 O -0.456832 1.344812 41 O -0.452502 1.293202 42 O -0.443975 1.462440 43 O -0.436497 1.261991 44 O -0.426235 1.322437 45 O -0.424768 1.220999 46 O -0.408480 1.551526 47 O -0.397477 1.046013 48 O -0.387825 1.286181 49 O -0.380652 1.299443 50 O -0.368840 1.646563 51 O -0.361011 1.640805 52 O -0.358730 1.164354 53 O -0.352815 1.605499 54 O -0.345467 1.517895 55 O -0.340220 1.733389 56 O -0.337662 1.522022 57 O -0.317691 1.599461 58 O -0.290787 1.367449 59 O -0.263183 1.131604 60 O -0.255241 1.312533 61 O -0.254645 1.131574 62 O -0.208735 1.432091 63 V -0.068945 1.444532 64 V -0.010015 1.356545 65 V -0.005406 1.347347 66 V 0.002107 1.485359 67 V 0.030728 1.625221 68 V 0.039326 1.709305 69 V 0.086771 1.207232 70 V 0.092226 0.990200 71 V 0.097671 1.063513 72 V 0.112900 1.367497 73 V 0.120740 1.709098 74 V 0.129650 1.513949 75 V 0.146161 1.036254 76 V 0.147262 1.213753 77 V 0.150826 1.174233 78 V 0.157728 1.201464 79 V 0.161009 1.368690 80 V 0.164843 1.269255 81 V 0.173628 1.424761 82 V 0.175511 1.254190 83 V 0.184535 1.770130 84 V 0.196871 1.391301 85 V 0.203385 1.471297 86 V 0.227829 1.765955 87 V 0.243713 2.078148 88 V 0.253038 2.194602 89 V 0.276678 1.860561 90 V 0.295813 1.628714 91 V 0.301515 1.635384 92 V 0.313226 1.731408 93 V 0.329424 1.733809 94 V 0.332181 1.727634 95 V 0.343809 1.901864 96 V 0.364816 2.135027 97 V 0.412072 1.983352 98 V 0.419501 1.932841 99 V 0.434689 2.223055 100 V 0.474048 1.878112 101 V 0.488017 2.123212 102 V 0.498819 2.030866 103 V 0.508659 2.089725 104 V 0.518448 1.994767 105 V 0.525413 2.289597 106 V 0.532880 1.969486 107 V 0.534304 2.265380 108 V 0.537526 1.890259 109 V 0.545922 2.002690 110 V 0.554232 2.157663 111 V 0.556197 2.124960 112 V 0.566927 2.085544 113 V 0.576144 2.022992 114 V 0.580020 2.095571 115 V 0.582396 2.242463 116 V 0.589891 2.372643 117 V 0.593036 2.155044 118 V 0.596620 2.137116 119 V 0.600604 2.241636 120 V 0.605315 2.286653 121 V 0.608947 2.072554 122 V 0.615673 1.990628 123 V 0.616402 2.233532 124 V 0.619265 2.109166 125 V 0.632670 2.112173 126 V 0.648229 2.194868 127 V 0.655075 2.379827 128 V 0.661008 2.253998 129 V 0.676314 2.225149 130 V 0.683677 2.205816 131 V 0.689905 1.955294 132 V 0.718642 2.219086 133 V 0.730087 2.328714 134 V 0.749892 2.353072 135 V 0.758470 2.275156 136 V 0.767629 2.612307 137 V 0.795729 2.387679 138 V 0.805257 2.412485 139 V 0.815692 2.734318 140 V 0.820665 2.530058 141 V 0.831835 2.773631 142 V 0.836251 2.735530 143 V 0.837483 2.679498 144 V 0.845753 2.603379 145 V 0.848895 2.661527 146 V 0.851573 2.555502 147 V 0.865294 2.566266 148 V 0.875039 2.467567 149 V 0.878220 2.543110 150 V 0.894532 2.419841 151 V 0.908638 2.631444 152 V 0.921214 2.600666 153 V 0.928994 2.642368 154 V 0.936345 2.658205 155 V 0.948638 2.424038 156 V 0.967089 2.530539 157 V 0.970207 2.603321 158 V 0.989921 2.888677 159 V 1.004192 2.573408 160 V 1.005579 2.407197 161 V 1.014311 2.565649 162 V 1.036722 3.267775 163 V 1.047338 2.356639 164 V 1.052280 2.685339 165 V 1.080493 2.647293 166 V 1.091785 2.562341 167 V 1.096124 2.464300 168 V 1.115313 2.335037 169 V 1.136637 2.379359 170 V 1.155694 2.316945 171 V 1.161704 2.487419 172 V 1.178930 2.423710 173 V 1.200526 2.442891 174 V 1.223668 2.621203 175 V 1.234778 2.423722 176 V 1.253641 2.549229 177 V 1.277999 2.471066 178 V 1.282389 2.541057 179 V 1.297515 2.680402 180 V 1.322720 2.496421 181 V 1.338975 2.730552 182 V 1.360322 2.548421 183 V 1.391510 2.707173 184 V 1.411153 2.573118 185 V 1.422433 2.587881 186 V 1.431896 2.608935 187 V 1.436704 2.622154 188 V 1.441603 2.627761 189 V 1.448680 2.638325 190 V 1.460293 2.710844 191 V 1.472002 2.706318 192 V 1.488769 2.686665 193 V 1.491191 2.680159 194 V 1.502638 2.695261 195 V 1.512227 2.694376 196 V 1.515583 2.685486 197 V 1.517078 2.706728 198 V 1.554376 2.703776 199 V 1.621154 2.787492 200 V 1.629981 2.876916 201 V 1.683527 2.966571 202 V 1.690620 2.863798 203 V 1.732843 3.049186 204 V 1.755564 3.113141 205 V 1.781864 3.138562 206 V 1.795229 3.141061 207 V 1.799994 3.152905 208 V 1.813980 3.215306 209 V 1.836385 3.393513 210 V 1.846033 3.100912 211 V 1.859000 3.132962 212 V 1.878815 3.100911 213 V 1.886527 3.119923 214 V 1.898984 3.294173 215 V 1.915945 3.329605 216 V 1.942426 3.219252 217 V 1.958302 3.175779 218 V 1.963020 3.415222 219 V 1.966593 3.341268 220 V 1.976941 3.499549 221 V 1.983557 3.366059 222 V 2.003336 3.225018 223 V 2.026590 3.559413 224 V 2.036978 3.370170 225 V 2.046144 3.701615 226 V 2.053686 3.648871 227 V 2.069717 3.752016 228 V 2.090729 3.375285 229 V 2.111017 3.575439 230 V 2.118060 3.446479 231 V 2.129565 3.568859 232 V 2.135298 3.397794 233 V 2.138339 3.364048 234 V 2.152807 3.542839 235 V 2.163826 3.491493 236 V 2.195190 3.666376 237 V 2.224439 3.555080 238 V 2.229060 3.594087 239 V 2.240048 3.659954 240 V 2.266338 3.547047 241 V 2.286458 3.629931 242 V 2.301977 3.578062 243 V 2.305348 3.573859 244 V 2.309204 3.579518 245 V 2.333430 3.597980 246 V 2.345237 3.814797 247 V 2.387824 3.709720 248 V 2.408450 3.780867 249 V 2.472474 3.919812 250 V 2.492614 4.015010 251 V 2.534306 3.843012 252 V 2.540831 4.120052 253 V 2.572949 4.131269 254 V 2.587159 4.025072 255 V 2.611472 4.220903 256 V 2.645684 4.258798 257 V 2.648584 4.072482 258 V 2.661142 4.009530 259 V 2.685858 4.346314 260 V 2.699084 4.481876 261 V 2.714164 4.367123 262 V 2.740436 4.465281 263 V 2.746166 4.536462 264 V 2.762389 4.373412 265 V 2.768104 4.566521 266 V 2.803322 4.624209 267 V 2.822333 4.215049 268 V 2.829852 4.555248 269 V 2.893523 4.703261 270 V 2.922759 4.664660 271 V 2.970986 4.788074 272 V 2.989302 4.776433 273 V 3.072996 5.122857 274 V 3.154409 4.997327 275 V 3.263865 5.208361 276 V 3.351071 5.963181 277 V 3.411410 5.265476 278 V 3.463967 5.607431 279 V 4.036734 10.380874 280 V 4.040648 10.235969 281 V 4.084383 10.223797 282 V 4.094154 10.213012 283 V 4.111682 10.192823 284 V 4.114158 10.193907 285 V 4.145059 10.233041 286 V 4.170514 10.191752 287 V 4.219508 10.247124 288 V 4.265097 10.325664 289 V 4.321923 10.308546 290 V 4.327923 10.131796 291 V 4.349842 10.679258 292 V 4.373241 10.357802 293 V 4.486284 10.532950 294 V 4.615362 10.373117 295 V 4.730269 10.494304 296 V 4.816904 10.399800 Total kinetic energy from orbitals= 7.403199045797D+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: C16H13ON Storage needed: 266058 in NPA, 352328 in NBO ( 104852485 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99943 -10.14146 2 C 1 S Val( 2S) 1.10196 -0.29045 3 C 1 S Ryd( 3S) 0.00142 1.13483 4 C 1 S Ryd( 4S) 0.00002 4.17590 5 C 1 px Val( 2p) 1.07965 -0.10658 6 C 1 px Ryd( 3p) 0.00237 0.73399 7 C 1 py Val( 2p) 0.90970 -0.08624 8 C 1 py Ryd( 3p) 0.00314 0.53857 9 C 1 pz Val( 2p) 1.21465 -0.10943 10 C 1 pz Ryd( 3p) 0.00037 0.57882 11 C 1 dxy Ryd( 3d) 0.00154 2.09006 12 C 1 dxz Ryd( 3d) 0.00055 1.78758 13 C 1 dyz Ryd( 3d) 0.00175 2.11764 14 C 1 dx2y2 Ryd( 3d) 0.00149 2.08374 15 C 1 dz2 Ryd( 3d) 0.00120 2.10436 16 O 2 S Cor( 1S) 1.99974 -18.98264 17 O 2 S Val( 2S) 1.58807 -0.87184 18 O 2 S Ryd( 3S) 0.00079 2.08406 19 O 2 S Ryd( 4S) 0.00006 3.60568 20 O 2 px Val( 2p) 1.43668 -0.31561 21 O 2 px Ryd( 3p) 0.00125 1.28418 22 O 2 py Val( 2p) 1.65756 -0.32524 23 O 2 py Ryd( 3p) 0.00195 1.30669 24 O 2 pz Val( 2p) 1.81785 -0.31587 25 O 2 pz Ryd( 3p) 0.00226 1.05418 26 O 2 dxy Ryd( 3d) 0.00130 2.38286 27 O 2 dxz Ryd( 3d) 0.00079 1.99862 28 O 2 dyz Ryd( 3d) 0.00126 1.93099 29 O 2 dx2y2 Ryd( 3d) 0.00128 2.57093 30 O 2 dz2 Ryd( 3d) 0.00082 2.24293 31 C 3 S Cor( 1S) 1.99881 -10.12575 32 C 3 S Val( 2S) 0.83378 -0.14729 33 C 3 S Ryd( 3S) 0.00142 1.21501 34 C 3 S Ryd( 4S) 0.00012 3.83599 35 C 3 px Val( 2p) 0.76060 -0.02341 36 C 3 px Ryd( 3p) 0.00754 0.97452 37 C 3 py Val( 2p) 1.08153 -0.05867 38 C 3 py Ryd( 3p) 0.00570 0.92843 39 C 3 pz Val( 2p) 0.96334 -0.11769 40 C 3 pz Ryd( 3p) 0.00086 0.65464 41 C 3 dxy Ryd( 3d) 0.00143 2.48880 42 C 3 dxz Ryd( 3d) 0.00215 1.97399 43 C 3 dyz Ryd( 3d) 0.00061 1.97829 44 C 3 dx2y2 Ryd( 3d) 0.00174 2.38927 45 C 3 dz2 Ryd( 3d) 0.00053 2.29353 46 C 4 S Cor( 1S) 1.99902 -10.04729 47 C 4 S Val( 2S) 0.95971 -0.17391 48 C 4 S Ryd( 3S) 0.00088 1.21802 49 C 4 S Ryd( 4S) 0.00005 4.01584 50 C 4 px Val( 2p) 1.10377 -0.04877 51 C 4 px Ryd( 3p) 0.00520 0.83774 52 C 4 py Val( 2p) 1.15421 -0.06399 53 C 4 py Ryd( 3p) 0.00461 1.01456 54 C 4 pz Val( 2p) 1.04373 -0.10935 55 C 4 pz Ryd( 3p) 0.00094 0.63604 56 C 4 dxy Ryd( 3d) 0.00083 2.37827 57 C 4 dxz Ryd( 3d) 0.00048 1.92749 58 C 4 dyz Ryd( 3d) 0.00041 1.90814 59 C 4 dx2y2 Ryd( 3d) 0.00054 2.38821 60 C 4 dz2 Ryd( 3d) 0.00043 2.28156 61 C 5 S Cor( 1S) 1.99908 -10.05544 62 C 5 S Val( 2S) 0.95111 -0.17029 63 C 5 S Ryd( 3S) 0.00057 1.23413 64 C 5 S Ryd( 4S) 0.00006 4.00491 65 C 5 px Val( 2p) 1.09593 -0.04906 66 C 5 px Ryd( 3p) 0.00389 0.87382 67 C 5 py Val( 2p) 1.14558 -0.05812 68 C 5 py Ryd( 3p) 0.00461 1.02580 69 C 5 pz Val( 2p) 0.97945 -0.10972 70 C 5 pz Ryd( 3p) 0.00059 0.63318 71 C 5 dxy Ryd( 3d) 0.00082 2.36256 72 C 5 dxz Ryd( 3d) 0.00063 1.92403 73 C 5 dyz Ryd( 3d) 0.00036 1.90032 74 C 5 dx2y2 Ryd( 3d) 0.00064 2.42100 75 C 5 dz2 Ryd( 3d) 0.00042 2.25687 76 C 6 S Cor( 1S) 1.99901 -10.05537 77 C 6 S Val( 2S) 0.87459 -0.13733 78 C 6 S Ryd( 3S) 0.00043 1.14702 79 C 6 S Ryd( 4S) 0.00006 4.08174 80 C 6 px Val( 2p) 1.07529 -0.05159 81 C 6 px Ryd( 3p) 0.00504 1.20866 82 C 6 py Val( 2p) 1.09752 -0.06046 83 C 6 py Ryd( 3p) 0.00532 1.10765 84 C 6 pz Val( 2p) 1.06088 -0.10476 85 C 6 pz Ryd( 3p) 0.00076 0.71167 86 C 6 dxy Ryd( 3d) 0.00068 2.50196 87 C 6 dxz Ryd( 3d) 0.00054 1.93643 88 C 6 dyz Ryd( 3d) 0.00049 1.98589 89 C 6 dx2y2 Ryd( 3d) 0.00072 2.45799 90 C 6 dz2 Ryd( 3d) 0.00036 2.30260 91 C 7 S Cor( 1S) 1.99908 -10.05079 92 C 7 S Val( 2S) 0.94975 -0.16305 93 C 7 S Ryd( 3S) 0.00077 1.25534 94 C 7 S Ryd( 4S) 0.00005 3.99652 95 C 7 px Val( 2p) 1.08752 -0.04238 96 C 7 px Ryd( 3p) 0.00358 0.90728 97 C 7 py Val( 2p) 1.16248 -0.04913 98 C 7 py Ryd( 3p) 0.00487 1.07304 99 C 7 pz Val( 2p) 0.96125 -0.10415 100 C 7 pz Ryd( 3p) 0.00064 0.65128 101 C 7 dxy Ryd( 3d) 0.00080 2.37131 102 C 7 dxz Ryd( 3d) 0.00058 1.92772 103 C 7 dyz Ryd( 3d) 0.00039 1.91349 104 C 7 dx2y2 Ryd( 3d) 0.00066 2.44153 105 C 7 dz2 Ryd( 3d) 0.00041 2.26980 106 C 8 S Cor( 1S) 1.99903 -10.05144 107 C 8 S Val( 2S) 0.95873 -0.17702 108 C 8 S Ryd( 3S) 0.00067 1.22115 109 C 8 S Ryd( 4S) 0.00005 4.01760 110 C 8 px Val( 2p) 1.10960 -0.05651 111 C 8 px Ryd( 3p) 0.00389 0.88979 112 C 8 py Val( 2p) 1.16364 -0.06677 113 C 8 py Ryd( 3p) 0.00406 1.05267 114 C 8 pz Val( 2p) 1.07125 -0.11509 115 C 8 pz Ryd( 3p) 0.00088 0.64534 116 C 8 dxy Ryd( 3d) 0.00082 2.37822 117 C 8 dxz Ryd( 3d) 0.00046 1.92323 118 C 8 dyz Ryd( 3d) 0.00042 1.91401 119 C 8 dx2y2 Ryd( 3d) 0.00053 2.43354 120 C 8 dz2 Ryd( 3d) 0.00044 2.27024 121 H 9 S Val( 1S) 0.75520 0.08415 122 H 9 S Ryd( 2S) 0.00085 0.62187 123 H 10 S Val( 1S) 0.74263 0.11163 124 H 10 S Ryd( 2S) 0.00189 0.71097 125 C 11 S Cor( 1S) 1.99906 -10.06953 126 C 11 S Val( 2S) 0.93747 -0.17002 127 C 11 S Ryd( 3S) 0.00109 1.25200 128 C 11 S Ryd( 4S) 0.00005 3.95294 129 C 11 px Val( 2p) 1.06712 -0.04097 130 C 11 px Ryd( 3p) 0.00301 0.93545 131 C 11 py Val( 2p) 1.17086 -0.07437 132 C 11 py Ryd( 3p) 0.00528 1.09273 133 C 11 pz Val( 2p) 0.94050 -0.11845 134 C 11 pz Ryd( 3p) 0.00074 0.64285 135 C 11 dxy Ryd( 3d) 0.00070 2.42802 136 C 11 dxz Ryd( 3d) 0.00072 1.93753 137 C 11 dyz Ryd( 3d) 0.00034 1.83146 138 C 11 dx2y2 Ryd( 3d) 0.00074 2.43288 139 C 11 dz2 Ryd( 3d) 0.00044 2.27300 140 C 12 S Cor( 1S) 1.99879 -10.07988 141 C 12 S Val( 2S) 0.87946 -0.13838 142 C 12 S Ryd( 3S) 0.00101 1.30456 143 C 12 S Ryd( 4S) 0.00007 3.79929 144 C 12 px Val( 2p) 1.09712 -0.06698 145 C 12 px Ryd( 3p) 0.00240 1.04650 146 C 12 py Val( 2p) 1.07414 -0.06837 147 C 12 py Ryd( 3p) 0.00512 1.14006 148 C 12 pz Val( 2p) 1.09846 -0.12270 149 C 12 pz Ryd( 3p) 0.00178 0.71589 150 C 12 dxy Ryd( 3d) 0.00071 2.48573 151 C 12 dxz Ryd( 3d) 0.00069 1.95269 152 C 12 dyz Ryd( 3d) 0.00035 1.94272 153 C 12 dx2y2 Ryd( 3d) 0.00095 2.52422 154 C 12 dz2 Ryd( 3d) 0.00037 2.37059 155 C 13 S Cor( 1S) 1.99899 -10.05896 156 C 13 S Val( 2S) 0.87154 -0.13428 157 C 13 S Ryd( 3S) 0.00054 1.05426 158 C 13 S Ryd( 4S) 0.00006 4.17684 159 C 13 px Val( 2p) 1.04817 -0.04878 160 C 13 px Ryd( 3p) 0.00495 1.19393 161 C 13 py Val( 2p) 1.08772 -0.06483 162 C 13 py Ryd( 3p) 0.00521 1.03610 163 C 13 pz Val( 2p) 1.02778 -0.09684 164 C 13 pz Ryd( 3p) 0.00107 0.73737 165 C 13 dxy Ryd( 3d) 0.00062 2.43597 166 C 13 dxz Ryd( 3d) 0.00066 2.04079 167 C 13 dyz Ryd( 3d) 0.00048 2.15628 168 C 13 dx2y2 Ryd( 3d) 0.00069 2.40438 169 C 13 dz2 Ryd( 3d) 0.00045 2.19867 170 C 14 S Cor( 1S) 1.99905 -10.04344 171 C 14 S Val( 2S) 0.95176 -0.16138 172 C 14 S Ryd( 3S) 0.00065 1.22959 173 C 14 S Ryd( 4S) 0.00004 4.00839 174 C 14 px Val( 2p) 1.07331 -0.03927 175 C 14 px Ryd( 3p) 0.00330 0.82468 176 C 14 py Val( 2p) 1.16448 -0.06096 177 C 14 py Ryd( 3p) 0.00423 1.04757 178 C 14 pz Val( 2p) 1.01322 -0.09498 179 C 14 pz Ryd( 3p) 0.00123 0.69835 180 C 14 dxy Ryd( 3d) 0.00070 2.32565 181 C 14 dxz Ryd( 3d) 0.00053 2.03082 182 C 14 dyz Ryd( 3d) 0.00046 2.04427 183 C 14 dx2y2 Ryd( 3d) 0.00069 2.36404 184 C 14 dz2 Ryd( 3d) 0.00038 2.14239 185 C 15 S Cor( 1S) 1.99910 -10.04652 186 C 15 S Val( 2S) 0.96071 -0.16922 187 C 15 S Ryd( 3S) 0.00060 1.28241 188 C 15 S Ryd( 4S) 0.00003 3.93070 189 C 15 px Val( 2p) 1.12105 -0.04331 190 C 15 px Ryd( 3p) 0.00485 0.88242 191 C 15 py Val( 2p) 1.11170 -0.05352 192 C 15 py Ryd( 3p) 0.00437 0.87615 193 C 15 pz Val( 2p) 1.01921 -0.09471 194 C 15 pz Ryd( 3p) 0.00127 0.68901 195 C 15 dxy Ryd( 3d) 0.00078 2.31117 196 C 15 dxz Ryd( 3d) 0.00054 1.96212 197 C 15 dyz Ryd( 3d) 0.00049 2.07592 198 C 15 dx2y2 Ryd( 3d) 0.00060 2.32832 199 C 15 dz2 Ryd( 3d) 0.00038 2.12148 200 C 16 S Cor( 1S) 1.99909 -10.04735 201 C 16 S Val( 2S) 0.96372 -0.17194 202 C 16 S Ryd( 3S) 0.00052 1.25766 203 C 16 S Ryd( 4S) 0.00003 3.94930 204 C 16 px Val( 2p) 1.18845 -0.05497 205 C 16 px Ryd( 3p) 0.00502 1.09652 206 C 16 py Val( 2p) 1.06112 -0.04667 207 C 16 py Ryd( 3p) 0.00391 0.70481 208 C 16 pz Val( 2p) 1.00456 -0.09286 209 C 16 pz Ryd( 3p) 0.00130 0.63219 210 C 16 dxy Ryd( 3d) 0.00065 2.29615 211 C 16 dxz Ryd( 3d) 0.00038 1.91453 212 C 16 dyz Ryd( 3d) 0.00044 2.15854 213 C 16 dx2y2 Ryd( 3d) 0.00080 2.28770 214 C 16 dz2 Ryd( 3d) 0.00050 2.12502 215 C 17 S Cor( 1S) 1.99910 -10.04793 216 C 17 S Val( 2S) 0.95999 -0.17069 217 C 17 S Ryd( 3S) 0.00061 1.26411 218 C 17 S Ryd( 4S) 0.00003 3.94408 219 C 17 px Val( 2p) 1.07188 -0.03832 220 C 17 px Ryd( 3p) 0.00449 0.72450 221 C 17 py Val( 2p) 1.16089 -0.06349 222 C 17 py Ryd( 3p) 0.00457 1.02699 223 C 17 pz Val( 2p) 1.02159 -0.09534 224 C 17 pz Ryd( 3p) 0.00139 0.68806 225 C 17 dxy Ryd( 3d) 0.00067 2.30906 226 C 17 dxz Ryd( 3d) 0.00054 2.03101 227 C 17 dyz Ryd( 3d) 0.00049 2.02541 228 C 17 dx2y2 Ryd( 3d) 0.00071 2.31021 229 C 17 dz2 Ryd( 3d) 0.00039 2.11438 230 C 18 S Cor( 1S) 1.99904 -10.04635 231 C 18 S Val( 2S) 0.94880 -0.16346 232 C 18 S Ryd( 3S) 0.00062 1.21442 233 C 18 S Ryd( 4S) 0.00005 4.01767 234 C 18 px Val( 2p) 1.12721 -0.05362 235 C 18 px Ryd( 3p) 0.00389 0.96181 236 C 18 py Val( 2p) 1.09792 -0.05505 237 C 18 py Ryd( 3p) 0.00386 0.85684 238 C 18 pz Val( 2p) 1.03627 -0.09719 239 C 18 pz Ryd( 3p) 0.00123 0.72081 240 C 18 dxy Ryd( 3d) 0.00078 2.32070 241 C 18 dxz Ryd( 3d) 0.00055 1.97560 242 C 18 dyz Ryd( 3d) 0.00049 2.13024 243 C 18 dx2y2 Ryd( 3d) 0.00057 2.34710 244 C 18 dz2 Ryd( 3d) 0.00035 2.12717 245 H 19 S Val( 1S) 0.76399 0.08616 246 H 19 S Ryd( 2S) 0.00105 0.60593 247 H 20 S Val( 1S) 0.76060 0.09210 248 H 20 S Ryd( 2S) 0.00084 0.56196 249 H 21 S Val( 1S) 0.76118 0.09354 250 H 21 S Ryd( 2S) 0.00081 0.56217 251 H 22 S Val( 1S) 0.75896 0.09582 252 H 22 S Ryd( 2S) 0.00083 0.56471 253 H 23 S Val( 1S) 0.75049 0.10196 254 H 23 S Ryd( 2S) 0.00117 0.62518 255 C 24 S Cor( 1S) 1.99938 -10.08647 256 C 24 S Val( 2S) 0.84330 -0.12678 257 C 24 S Ryd( 3S) 0.00861 1.20209 258 C 24 S Ryd( 4S) 0.00028 3.68932 259 C 24 px Val( 2p) 0.91684 -0.08430 260 C 24 px Ryd( 3p) 0.00421 0.80824 261 C 24 py Val( 2p) 0.99782 0.06765 262 C 24 py Ryd( 3p) 0.01857 0.78360 263 C 24 pz Val( 2p) 0.93580 -0.09180 264 C 24 pz Ryd( 3p) 0.00036 0.63343 265 C 24 dxy Ryd( 3d) 0.00078 2.53416 266 C 24 dxz Ryd( 3d) 0.00004 1.77932 267 C 24 dyz Ryd( 3d) 0.00111 2.38105 268 C 24 dx2y2 Ryd( 3d) 0.00051 2.86702 269 C 24 dz2 Ryd( 3d) 0.00017 2.19239 270 N 25 S Cor( 1S) 1.99964 -14.06964 271 N 25 S Val( 2S) 1.58897 -0.57221 272 N 25 S Ryd( 3S) 0.00395 1.86582 273 N 25 S Ryd( 4S) 0.00001 4.08119 274 N 25 px Val( 2p) 1.09859 -0.13896 275 N 25 px Ryd( 3p) 0.00024 0.85471 276 N 25 py Val( 2p) 1.50742 -0.17398 277 N 25 py Ryd( 3p) 0.00203 0.80203 278 N 25 pz Val( 2p) 1.10716 -0.13826 279 N 25 pz Ryd( 3p) 0.00061 0.80965 280 N 25 dxy Ryd( 3d) 0.00411 1.99801 281 N 25 dxz Ryd( 3d) 0.00011 1.75545 282 N 25 dyz Ryd( 3d) 0.00406 1.88029 283 N 25 dx2y2 Ryd( 3d) 0.00382 2.32342 284 N 25 dz2 Ryd( 3d) 0.00131 1.97096 285 H 26 S Val( 1S) 0.76355 0.06974 286 H 26 S Ryd( 2S) 0.00137 0.66891 287 H 27 S Val( 1S) 0.76305 0.08134 288 H 27 S Ryd( 2S) 0.00100 0.58044 289 H 28 S Val( 1S) 0.74812 0.09239 290 H 28 S Ryd( 2S) 0.00119 0.57005 291 H 29 S Val( 1S) 0.76800 0.07003 292 H 29 S Ryd( 2S) 0.00051 0.58794 293 H 30 S Val( 1S) 0.79141 0.04732 294 H 30 S Ryd( 2S) 0.00170 0.64074 295 H 31 S Val( 1S) 0.79187 0.04689 296 H 31 S Ryd( 2S) 0.00170 0.64050 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 13 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.31924 1.99943 4.30596 0.01385 6.31924 O 2 -0.51167 1.99974 6.50016 0.01177 8.51167 C 3 0.33985 1.99881 3.63925 0.02209 5.66015 C 4 -0.27483 1.99902 4.26142 0.01438 6.27483 C 5 -0.18376 1.99908 4.17207 0.01260 6.18376 C 6 -0.12168 1.99901 4.10828 0.01439 6.12168 C 7 -0.17282 1.99908 4.16100 0.01275 6.17282 C 8 -0.31446 1.99903 4.30321 0.01222 6.31446 H 9 0.24394 0.00000 0.75520 0.00085 0.75606 H 10 0.25549 0.00000 0.74263 0.00189 0.74451 C 11 -0.12813 1.99906 4.11596 0.01312 6.12813 C 12 -0.16142 1.99879 4.14918 0.01346 6.16142 C 13 -0.04893 1.99899 4.03521 0.01473 6.04893 C 14 -0.21401 1.99905 4.20276 0.01221 6.21401 C 15 -0.22569 1.99910 4.21267 0.01392 6.22569 C 16 -0.23049 1.99909 4.21784 0.01355 6.23049 C 17 -0.22734 1.99910 4.21434 0.01390 6.22734 C 18 -0.22163 1.99904 4.21020 0.01239 6.22163 H 19 0.23496 0.00000 0.76399 0.00105 0.76504 H 20 0.23855 0.00000 0.76060 0.00084 0.76145 H 21 0.23801 0.00000 0.76118 0.00081 0.76199 H 22 0.24022 0.00000 0.75896 0.00083 0.75978 H 23 0.24835 0.00000 0.75049 0.00117 0.75165 C 24 0.27223 1.99938 3.69375 0.03464 5.72777 N 25 -0.32202 1.99964 5.30214 0.02025 7.32202 H 26 0.23508 0.00000 0.76355 0.00137 0.76492 H 27 0.23595 0.00000 0.76305 0.00100 0.76405 H 28 0.25069 0.00000 0.74812 0.00119 0.74931 H 29 0.23149 0.00000 0.76800 0.00051 0.76851 H 30 0.20689 0.00000 0.79141 0.00170 0.79311 H 31 0.20643 0.00000 0.79187 0.00170 0.79357 ======================================================================= * Total * -0.00000 35.98444 87.72447 0.29110 124.00000 Natural Population -------------------------------------------------------- Core 35.98444 ( 99.9568% of 36) Valence 87.72447 ( 99.6869% of 88) Natural Minimal Basis 123.70890 ( 99.7652% of 124) Natural Rydberg Basis 0.29110 ( 0.2348% of 124) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.20)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.59)2p( 4.91)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.83)2p( 2.81)3p( 0.01)3d( 0.01) C 4 [core]2S( 0.96)2p( 3.30)3p( 0.01) C 5 [core]2S( 0.95)2p( 3.22)3p( 0.01) C 6 [core]2S( 0.87)2p( 3.23)3p( 0.01) C 7 [core]2S( 0.95)2p( 3.21)3p( 0.01) C 8 [core]2S( 0.96)2p( 3.34)3p( 0.01) H 9 1S( 0.76) H 10 1S( 0.74) C 11 [core]2S( 0.94)2p( 3.18)3p( 0.01) C 12 [core]2S( 0.88)2p( 3.27)3p( 0.01) C 13 [core]2S( 0.87)2p( 3.16)3p( 0.01) C 14 [core]2S( 0.95)2p( 3.25)3p( 0.01) C 15 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 16 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 17 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 18 [core]2S( 0.95)2p( 3.26)3p( 0.01) H 19 1S( 0.76) H 20 1S( 0.76) H 21 1S( 0.76) H 22 1S( 0.76) H 23 1S( 0.75) C 24 [core]2S( 0.84)2p( 2.85)3S( 0.01)3p( 0.02) N 25 [core]2S( 1.59)2p( 3.71)3d( 0.01) H 26 1S( 0.76) H 27 1S( 0.76) H 28 1S( 0.75) H 29 1S( 0.77) H 30 1S( 0.79) H 31 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 116.48316 7.51684 18 35 0 9 7 7 0.64 2(2) 1.90 116.48316 7.51684 18 35 0 9 7 7 0.64 3(1) 1.80 117.06980 6.93020 18 35 0 9 6 7 0.50 4(2) 1.80 117.06980 6.93020 18 35 0 9 6 7 0.50 5(1) 1.70 117.74710 6.25290 18 36 0 8 5 7 0.46 6(2) 1.70 117.74710 6.25290 18 36 0 8 5 7 0.46 7(1) 1.60 120.81264 3.18736 18 41 0 3 0 7 0.46 8(2) 1.60 120.19743 3.80257 18 40 0 4 1 7 0.50 9(3) 1.60 120.32936 3.67064 18 40 0 4 1 7 0.45 10(4) 1.60 120.31854 3.68146 18 40 0 4 1 7 0.45 11(5) 1.60 119.72139 4.27861 18 39 0 5 2 7 0.43 12(6) 1.60 120.32936 3.67064 18 40 0 4 1 7 0.45 13(7) 1.60 120.31854 3.68146 18 40 0 4 1 7 0.45 14(8) 1.60 119.72139 4.27861 18 39 0 5 2 7 0.43 15(9) 1.60 120.32936 3.67064 18 40 0 4 1 7 0.45 16(1) 1.50 120.81264 3.18736 18 41 0 3 0 7 0.46 17(2) 1.50 120.75485 3.24515 18 41 0 3 0 7 0.50 18(3) 1.50 120.32936 3.67064 18 40 0 4 1 7 0.45 19(4) 1.50 120.31854 3.68146 18 40 0 4 1 7 0.45 20(5) 1.50 119.72139 4.27861 18 39 0 5 2 7 0.43 21(6) 1.50 120.32936 3.67064 18 40 0 4 1 7 0.45 22(7) 1.50 120.31854 3.68146 18 40 0 4 1 7 0.45 23(8) 1.50 119.72139 4.27861 18 39 0 5 2 7 0.43 24(9) 1.50 120.32936 3.67064 18 40 0 4 1 7 0.45 25(1) 1.60 120.81264 3.18736 18 41 0 3 0 7 0.46 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 13 -------------------------------------------------------- Core 35.98445 ( 99.957% of 36) Valence Lewis 84.82819 ( 96.396% of 88) ================== ============================ Total Lewis 120.81264 ( 97.430% of 124) ----------------------------------------------------- Valence non-Lewis 2.98464 ( 2.407% of 124) Rydberg non-Lewis 0.20272 ( 0.163% of 124) ================== ============================ Total non-Lewis 3.18736 ( 2.570% of 124) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99298) BD ( 1) C 1 - O 2 ( 31.72%) 0.5632* C 1 s( 20.73%)p 3.81( 79.00%)d 0.01( 0.27%) 0.0001 0.4541 -0.0330 -0.0019 -0.5216 -0.0004 -0.7036 -0.0522 -0.1416 -0.0108 0.0410 0.0082 0.0119 -0.0136 -0.0247 ( 68.28%) 0.8263* O 2 s( 28.32%)p 2.53( 71.62%)d 0.00( 0.06%) -0.0001 0.5321 -0.0056 0.0003 0.4560 0.0196 0.6984 -0.0080 0.1412 -0.0018 0.0081 0.0016 0.0089 -0.0176 -0.0138 2. (1.99103) BD ( 1) C 1 - H 29 ( 61.66%) 0.7852* C 1 s( 26.20%)p 2.81( 73.73%)d 0.00( 0.07%) -0.0001 0.5118 -0.0059 -0.0002 0.8151 -0.0150 -0.2622 0.0018 -0.0621 0.0005 -0.0153 -0.0035 0.0004 0.0185 -0.0114 ( 38.34%) 0.6192* H 29 s(100.00%) 1.0000 0.0008 3. (1.99561) BD ( 1) C 1 - H 30 ( 60.91%) 0.7805* C 1 s( 26.57%)p 2.76( 73.35%)d 0.00( 0.07%) -0.0001 -0.5154 -0.0109 -0.0005 0.1803 -0.0193 -0.5852 -0.0024 0.5984 -0.0006 0.0085 -0.0057 0.0223 0.0093 -0.0063 ( 39.09%) 0.6252* H 30 s(100.00%) -1.0000 -0.0043 4. (1.99561) BD ( 1) C 1 - H 31 ( 60.89%) 0.7803* C 1 s( 26.56%)p 2.76( 73.36%)d 0.00( 0.07%) -0.0001 -0.5153 -0.0109 -0.0005 0.1675 -0.0193 -0.2972 -0.0025 -0.7854 -0.0001 0.0053 0.0080 -0.0147 0.0014 -0.0205 ( 39.11%) 0.6254* H 31 s(100.00%) -1.0000 -0.0043 5. (1.99208) BD ( 1) O 2 - C 3 ( 67.40%) 0.8210* O 2 s( 33.61%)p 1.97( 66.33%)d 0.00( 0.07%) 0.0000 -0.5797 0.0017 0.0005 0.8098 0.0049 -0.0828 0.0042 -0.0230 0.0008 0.0145 0.0033 -0.0021 -0.0156 0.0144 ( 32.60%) 0.5709* C 3 s( 25.09%)p 2.98( 74.69%)d 0.01( 0.22%) 0.0002 -0.5003 0.0246 0.0054 -0.8626 -0.0354 0.0263 0.0263 0.0112 0.0057 0.0045 0.0014 0.0002 -0.0403 0.0225 6. (1.97463) BD ( 1) C 3 - C 4 ( 50.52%) 0.7108* C 3 s( 36.59%)p 1.73( 63.37%)d 0.00( 0.04%) -0.0003 0.6049 0.0025 0.0013 -0.3747 0.0345 -0.6872 -0.0053 -0.1406 -0.0014 0.0131 0.0027 0.0049 -0.0105 -0.0074 ( 49.48%) 0.7034* C 4 s( 33.74%)p 1.96( 66.22%)d 0.00( 0.05%) 0.0001 0.5808 -0.0070 0.0021 0.4310 0.0311 0.6760 -0.0015 0.1359 -0.0005 0.0146 0.0029 0.0060 -0.0086 -0.0112 7. (1.98121) BD ( 1) C 3 - C 8 ( 50.17%) 0.7083* C 3 s( 38.13%)p 1.62( 61.84%)d 0.00( 0.04%) -0.0001 0.6174 0.0101 0.0013 -0.3346 0.0067 0.6962 0.0025 0.1470 0.0005 -0.0128 -0.0027 0.0051 -0.0103 -0.0073 ( 49.83%) 0.7059* C 8 s( 33.80%)p 1.96( 66.15%)d 0.00( 0.05%) -0.0001 0.5814 -0.0043 0.0027 0.4343 0.0252 -0.6717 0.0032 -0.1452 0.0006 -0.0149 -0.0032 0.0061 -0.0075 -0.0113 8. (1.62700) BD ( 2) C 3 - C 8 ( 45.54%) 0.6749* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0001 0.0001 0.0000 0.0064 0.0000 -0.2037 0.0026 0.9787 -0.0119 0.0034 -0.0161 0.0117 0.0025 0.0047 ( 54.46%) 0.7379* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0004 0.0001 0.0000 0.0066 0.0001 -0.2068 0.0016 0.9781 -0.0077 0.0002 -0.0014 -0.0180 -0.0040 -0.0068 9. (1.97771) BD ( 1) C 4 - C 5 ( 50.03%) 0.7073* C 4 s( 36.11%)p 1.77( 63.85%)d 0.00( 0.04%) -0.0002 0.6008 -0.0120 0.0001 -0.7982 -0.0164 -0.0075 -0.0320 0.0042 -0.0065 -0.0039 -0.0011 0.0008 0.0156 -0.0111 ( 49.97%) 0.7069* C 5 s( 35.93%)p 1.78( 64.03%)d 0.00( 0.04%) 0.0000 0.5993 -0.0115 0.0001 0.7992 0.0147 -0.0152 -0.0316 -0.0090 -0.0066 0.0023 0.0002 0.0005 0.0163 -0.0110 10. (1.71649) BD ( 2) C 4 - C 5 ( 52.33%) 0.7234* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0000 0.0001 0.0000 0.0070 0.0000 -0.2013 0.0021 0.9792 -0.0102 0.0036 -0.0170 0.0110 0.0023 0.0044 ( 47.67%) 0.6904* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0002 0.0002 0.0001 0.0070 0.0001 -0.2013 0.0013 0.9793 -0.0060 -0.0040 0.0198 0.0073 0.0017 0.0025 11. (1.97908) BD ( 1) C 4 - H 28 ( 62.57%) 0.7910* C 4 s( 30.13%)p 2.32( 69.83%)d 0.00( 0.05%) 0.0003 -0.5487 -0.0143 0.0019 -0.4186 0.0106 0.7077 -0.0099 0.1485 -0.0020 0.0160 0.0034 -0.0058 0.0073 0.0110 ( 37.43%) 0.6118* H 28 s(100.00%) -1.0000 -0.0019 12. (1.97488) BD ( 1) C 5 - C 6 ( 48.96%) 0.6997* C 5 s( 34.97%)p 1.86( 64.99%)d 0.00( 0.04%) 0.0000 0.5913 -0.0028 0.0028 -0.4289 -0.0183 0.6678 -0.0035 0.1402 -0.0007 -0.0139 -0.0030 0.0057 -0.0076 -0.0107 ( 51.04%) 0.7144* C 6 s( 32.87%)p 2.04( 67.10%)d 0.00( 0.04%) -0.0001 0.5733 0.0007 -0.0001 0.4146 -0.0092 -0.6915 -0.0082 -0.1441 -0.0022 -0.0130 -0.0026 0.0053 -0.0074 -0.0100 13. (1.98137) BD ( 1) C 5 - H 27 ( 61.88%) 0.7866* C 5 s( 29.05%)p 2.44( 70.90%)d 0.00( 0.05%) 0.0004 -0.5389 -0.0115 0.0023 0.4192 -0.0146 0.7157 -0.0067 0.1442 -0.0010 -0.0165 -0.0033 -0.0061 0.0093 0.0114 ( 38.12%) 0.6174* H 27 s(100.00%) -1.0000 -0.0017 14. (1.97453) BD ( 1) C 6 - C 7 ( 51.22%) 0.7157* C 6 s( 34.34%)p 1.91( 65.63%)d 0.00( 0.03%) -0.0002 0.5860 -0.0006 0.0010 0.3946 -0.0115 0.6939 0.0103 0.1370 0.0026 0.0135 0.0026 0.0048 -0.0060 -0.0096 ( 48.78%) 0.6984* C 7 s( 34.58%)p 1.89( 65.38%)d 0.00( 0.04%) -0.0000 0.5880 -0.0050 0.0028 -0.4375 -0.0198 -0.6645 0.0041 -0.1429 0.0015 0.0142 0.0030 0.0059 -0.0077 -0.0109 15. (1.61491) BD ( 2) C 6 - C 7 ( 54.42%) 0.7377* C 6 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 0.0025 0.0003 -0.0000 0.0055 -0.0005 -0.1988 0.0015 0.9800 -0.0026 -0.0021 0.0089 0.0068 0.0017 0.0028 ( 45.58%) 0.6751* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0016 -0.0004 -0.0001 0.0045 -0.0013 -0.2116 0.0000 0.9771 0.0004 0.0002 -0.0005 -0.0188 -0.0042 -0.0071 16. (1.97644) BD ( 1) C 6 - C 11 ( 50.49%) 0.7106* C 6 s( 32.75%)p 2.05( 67.21%)d 0.00( 0.04%) -0.0000 0.5723 -0.0015 -0.0008 -0.8196 0.0057 -0.0170 -0.0034 -0.0003 -0.0007 0.0018 0.0001 0.0006 0.0161 -0.0107 ( 49.51%) 0.7036* C 11 s( 35.44%)p 1.82( 64.52%)d 0.00( 0.04%) 0.0000 0.5953 -0.0057 0.0010 0.7955 0.0005 0.1109 -0.0076 0.0113 0.0008 0.0044 0.0009 0.0000 0.0153 -0.0111 17. (1.97542) BD ( 1) C 7 - C 8 ( 49.60%) 0.7043* C 7 s( 35.29%)p 1.83( 64.67%)d 0.00( 0.04%) 0.0000 0.5939 -0.0130 -0.0006 0.8034 0.0172 -0.0026 0.0307 -0.0052 0.0060 -0.0032 -0.0008 0.0006 0.0163 -0.0109 ( 50.40%) 0.7099* C 8 s( 36.14%)p 1.77( 63.82%)d 0.00( 0.04%) -0.0002 0.6011 -0.0115 -0.0001 -0.7982 -0.0160 0.0025 0.0283 0.0057 0.0061 0.0037 0.0005 0.0009 0.0150 -0.0111 18. (1.97851) BD ( 1) C 7 - H 10 ( 62.96%) 0.7935* C 7 s( 30.10%)p 2.32( 69.85%)d 0.00( 0.05%) -0.0003 0.5485 0.0135 -0.0016 -0.4018 0.0153 0.7158 -0.0104 0.1559 -0.0021 -0.0155 -0.0034 0.0068 -0.0101 -0.0110 ( 37.04%) 0.6086* H 10 s(100.00%) 1.0000 0.0029 19. (1.97850) BD ( 1) C 8 - H 9 ( 62.22%) 0.7888* C 8 s( 30.01%)p 2.33( 69.94%)d 0.00( 0.05%) -0.0003 0.5477 0.0119 -0.0022 0.4159 -0.0164 0.7103 -0.0034 0.1472 -0.0007 0.0158 0.0033 0.0060 -0.0082 -0.0111 ( 37.78%) 0.6146* H 9 s(100.00%) 1.0000 0.0013 20. (1.97202) BD ( 1) C 11 - C 12 ( 48.66%) 0.6976* C 11 s( 37.70%)p 1.65( 62.26%)d 0.00( 0.04%) 0.0002 0.6138 -0.0167 0.0005 -0.5398 -0.0123 0.5650 0.0045 0.1086 -0.0012 -0.0161 -0.0029 0.0031 -0.0007 -0.0099 ( 51.34%) 0.7165* C 12 s( 38.06%)p 1.63( 61.91%)d 0.00( 0.03%) -0.0003 0.6168 -0.0105 -0.0011 0.5871 0.0082 -0.5236 -0.0085 -0.0087 -0.0040 -0.0139 -0.0005 0.0006 0.0047 -0.0094 21. (1.82828) BD ( 2) C 11 - C 12 ( 45.00%) 0.6709* C 11 s( 0.07%)p99.99( 99.87%)d 0.81( 0.06%) -0.0002 -0.0267 0.0035 0.0006 0.0251 0.0036 -0.1371 0.0005 0.9896 0.0026 0.0026 -0.0155 0.0180 0.0018 0.0040 ( 55.00%) 0.7416* C 12 s( 0.05%)p99.99( 99.92%)d 0.61( 0.03%) -0.0000 -0.0227 0.0019 0.0006 -0.0083 -0.0019 -0.0528 0.0052 0.9981 0.0019 -0.0013 0.0162 -0.0069 -0.0011 -0.0017 22. (1.97261) BD ( 1) C 11 - H 26 ( 61.70%) 0.7855* C 11 s( 26.81%)p 2.73( 73.13%)d 0.00( 0.06%) 0.0005 -0.5174 -0.0182 0.0014 0.2734 -0.0053 0.8051 -0.0098 0.0907 0.0009 -0.0127 -0.0013 -0.0051 0.0155 0.0135 ( 38.30%) 0.6189* H 26 s(100.00%) -1.0000 -0.0020 23. (1.96063) BD ( 1) C 12 - C 13 ( 51.02%) 0.7143* C 12 s( 33.21%)p 2.01( 66.76%)d 0.00( 0.03%) -0.0004 0.5763 0.0043 0.0003 -0.7903 0.0098 -0.2070 0.0040 -0.0044 0.0005 0.0045 -0.0003 0.0008 0.0133 -0.0108 ( 48.98%) 0.6999* C 13 s( 31.18%)p 2.21( 68.78%)d 0.00( 0.04%) 0.0002 0.5584 0.0003 -0.0010 0.8033 -0.0125 0.2058 -0.0021 0.0095 0.0008 0.0084 0.0006 -0.0014 0.0143 -0.0104 24. (1.97851) BD ( 1) C 12 - C 24 ( 50.39%) 0.7099* C 12 s( 28.64%)p 2.49( 71.30%)d 0.00( 0.06%) -0.0003 0.5351 0.0044 0.0009 0.1739 0.0024 0.8243 -0.0074 0.0572 0.0030 0.0079 0.0008 0.0023 -0.0186 -0.0127 ( 49.61%) 0.7043* C 24 s( 53.33%)p 0.87( 46.63%)d 0.00( 0.03%) 0.0001 0.7289 0.0442 0.0029 -0.1213 0.0030 -0.6706 0.0101 -0.0417 0.0012 0.0066 0.0007 0.0020 -0.0149 -0.0088 25. (1.97374) BD ( 1) C 13 - C 14 ( 51.34%) 0.7165* C 13 s( 34.31%)p 1.91( 65.66%)d 0.00( 0.03%) -0.0002 0.5857 -0.0015 0.0005 -0.5421 0.0053 0.5394 0.0087 -0.2674 -0.0066 -0.0133 0.0068 -0.0080 0.0004 -0.0073 ( 48.66%) 0.6976* C 14 s( 34.57%)p 1.89( 65.38%)d 0.00( 0.04%) 0.0000 0.5880 -0.0055 0.0024 0.5641 0.0180 -0.5014 0.0064 0.2897 -0.0009 -0.0145 0.0086 -0.0092 0.0007 -0.0077 26. (1.63303) BD ( 2) C 13 - C 14 ( 51.00%) 0.7142* C 13 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 -0.0056 0.0007 0.0003 -0.1003 0.0018 0.3642 -0.0050 0.9257 0.0016 -0.0060 -0.0127 0.0047 -0.0006 -0.0067 ( 49.00%) 0.7000* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0057 0.0002 0.0002 -0.1200 0.0002 0.3865 -0.0014 0.9142 -0.0017 0.0041 0.0029 -0.0134 0.0063 0.0122 27. (1.97324) BD ( 1) C 13 - C 18 ( 51.20%) 0.7155* C 13 s( 34.47%)p 1.90( 65.49%)d 0.00( 0.03%) -0.0002 0.5871 -0.0009 0.0008 -0.2240 0.0084 -0.7304 -0.0057 0.2666 0.0074 0.0082 -0.0024 -0.0097 -0.0107 -0.0077 ( 48.80%) 0.6986* C 18 s( 34.77%)p 1.87( 65.19%)d 0.00( 0.04%) 0.0000 0.5896 -0.0048 0.0025 0.2705 0.0190 0.7063 0.0037 -0.2820 0.0034 0.0088 -0.0034 -0.0122 -0.0111 -0.0074 28. (1.97970) BD ( 1) C 14 - C 15 ( 50.27%) 0.7090* C 14 s( 35.66%)p 1.80( 64.31%)d 0.00( 0.04%) -0.0001 0.5970 -0.0115 -0.0004 -0.7787 -0.0215 -0.1874 0.0255 -0.0192 -0.0124 0.0099 -0.0002 -0.0007 0.0130 -0.0105 ( 49.73%) 0.7052* C 15 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0000 0.5932 -0.0084 0.0007 0.7748 0.0086 0.2141 0.0328 0.0141 -0.0126 0.0062 0.0021 -0.0008 0.0157 -0.0110 29. (1.98047) BD ( 1) C 14 - H 23 ( 62.52%) 0.7907* C 14 s( 29.73%)p 2.36( 70.22%)d 0.00( 0.05%) -0.0003 0.5451 0.0132 -0.0015 0.2441 -0.0139 0.7503 -0.0106 -0.2817 0.0021 0.0105 -0.0035 -0.0121 -0.0137 -0.0085 ( 37.48%) 0.6122* H 23 s(100.00%) 1.0000 0.0022 30. (1.98110) BD ( 1) C 15 - C 16 ( 50.03%) 0.7073* C 15 s( 35.18%)p 1.84( 64.78%)d 0.00( 0.04%) -0.0000 0.5931 -0.0078 0.0006 -0.2598 -0.0358 -0.7170 -0.0071 0.2546 -0.0018 0.0074 -0.0024 -0.0110 -0.0125 -0.0076 ( 49.97%) 0.7069* C 16 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.04%) -0.0001 0.5926 -0.0076 0.0007 0.2187 -0.0258 0.7249 0.0226 -0.2716 -0.0123 0.0106 -0.0034 -0.0101 -0.0105 -0.0081 31. (1.65411) BD ( 2) C 15 - C 16 ( 49.86%) 0.7061* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0016 -0.0002 -0.0000 -0.1207 0.0010 0.3718 -0.0049 0.9201 -0.0110 0.0040 0.0038 -0.0136 0.0062 0.0125 ( 50.14%) 0.7081* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0017 -0.0004 -0.0001 -0.1157 0.0015 0.3776 -0.0052 0.9184 -0.0122 0.0041 0.0144 0.0108 -0.0066 -0.0052 32. (1.98244) BD ( 1) C 15 - H 22 ( 62.09%) 0.7880* C 15 s( 29.59%)p 2.38( 70.36%)d 0.00( 0.05%) -0.0003 0.5438 0.0129 -0.0010 -0.5618 0.0104 0.5478 -0.0103 -0.2960 0.0058 -0.0169 0.0094 -0.0097 0.0003 -0.0077 ( 37.91%) 0.6157* H 22 s(100.00%) 1.0000 0.0014 33. (1.98086) BD ( 1) C 16 - C 17 ( 49.88%) 0.7063* C 16 s( 35.03%)p 1.85( 64.93%)d 0.00( 0.04%) -0.0000 0.5918 -0.0078 0.0006 0.5288 -0.0122 -0.5355 -0.0323 0.2857 0.0118 -0.0143 0.0085 -0.0078 0.0028 -0.0076 ( 50.12%) 0.7079* C 17 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) -0.0000 0.5934 -0.0075 0.0007 -0.5587 -0.0346 0.4990 -0.0111 -0.2916 0.0003 -0.0139 0.0081 -0.0093 -0.0008 -0.0068 34. (1.98310) BD ( 1) C 16 - H 21 ( 61.99%) 0.7874* C 16 s( 29.81%)p 2.35( 70.14%)d 0.00( 0.05%) 0.0003 -0.5458 -0.0123 0.0010 0.8110 -0.0143 0.2077 -0.0039 0.0177 -0.0001 -0.0094 -0.0009 0.0004 -0.0172 0.0119 ( 38.01%) 0.6165* H 21 s(100.00%) -1.0000 -0.0014 35. (1.97922) BD ( 1) C 17 - C 18 ( 49.66%) 0.7047* C 17 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) -0.0000 0.5934 -0.0087 0.0007 0.7820 0.0227 0.1846 -0.0242 0.0236 0.0141 0.0099 0.0002 -0.0012 0.0137 -0.0111 ( 50.34%) 0.7095* C 18 s( 35.78%)p 1.79( 64.18%)d 0.00( 0.04%) -0.0001 0.5981 -0.0112 -0.0003 -0.7715 -0.0082 -0.2120 -0.0326 -0.0211 0.0115 0.0060 0.0024 -0.0004 0.0150 -0.0103 36. (1.67830) BD ( 2) C 17 - C 18 ( 49.59%) 0.7042* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0006 -0.0011 -0.0001 -0.1207 0.0015 0.3970 -0.0043 0.9095 -0.0106 0.0045 0.0141 0.0107 -0.0070 -0.0056 ( 50.41%) 0.7100* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 0.0050 -0.0026 -0.0004 -0.1327 0.0040 0.4072 -0.0030 0.9034 -0.0062 -0.0077 -0.0163 0.0014 0.0002 -0.0071 37. (1.98239) BD ( 1) C 17 - H 20 ( 62.01%) 0.7874* C 17 s( 29.53%)p 2.39( 70.42%)d 0.00( 0.05%) 0.0003 -0.5432 -0.0129 0.0011 0.2442 -0.0037 0.7470 -0.0141 -0.2939 0.0058 -0.0100 0.0037 0.0128 0.0139 0.0079 ( 37.99%) 0.6164* H 20 s(100.00%) -1.0000 -0.0014 38. (1.98123) BD ( 1) C 18 - H 19 ( 61.84%) 0.7864* C 18 s( 29.40%)p 2.40( 70.54%)d 0.00( 0.05%) -0.0003 0.5421 0.0126 -0.0018 0.5591 -0.0163 -0.5377 0.0035 0.3216 0.0002 -0.0165 0.0102 -0.0104 0.0010 -0.0069 ( 38.16%) 0.6177* H 19 s(100.00%) 1.0000 0.0017 39. (1.99515) BD ( 1) C 24 - N 25 ( 42.49%) 0.6519* C 24 s( 46.84%)p 1.13( 53.14%)d 0.00( 0.02%) -0.0002 0.6823 -0.0535 -0.0054 0.1166 0.0044 0.7155 0.0616 0.0452 0.0031 0.0038 0.0003 0.0015 -0.0121 -0.0085 ( 57.51%) 0.7583* N 25 s( 46.27%)p 1.15( 53.39%)d 0.01( 0.34%) 0.0000 0.6790 -0.0397 0.0009 -0.1136 -0.0034 -0.7208 -0.0138 -0.0353 -0.0006 0.0156 0.0010 0.0054 -0.0476 -0.0293 40. (1.98335) BD ( 2) C 24 - N 25 ( 45.49%) 0.6744* C 24 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) -0.0000 0.0088 0.0043 0.0003 0.9792 -0.0307 -0.1600 0.0007 -0.1182 -0.0039 0.0230 0.0006 -0.0034 0.0076 -0.0000 ( 54.51%) 0.7383* N 25 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 -0.0050 0.0021 0.0002 0.9792 0.0116 -0.1535 -0.0001 -0.1171 -0.0025 -0.0581 -0.0022 0.0079 -0.0177 -0.0001 41. (1.95908) BD ( 3) C 24 - N 25 ( 45.39%) 0.6737* C 24 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0005 -0.0001 0.0001 0.1062 -0.0067 -0.0803 0.0005 0.9908 -0.0055 0.0022 0.0030 0.0232 0.0021 0.0021 ( 54.61%) 0.7390* N 25 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 -0.0043 0.0006 0.0002 0.1075 -0.0000 -0.0695 -0.0006 0.9898 0.0137 -0.0059 -0.0096 -0.0594 -0.0050 -0.0058 42. (1.99943) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 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 43. (1.99974) CR ( 1) O 2 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 44. (1.99881) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -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 45. (1.99903) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 46. (1.99909) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 47. (1.99901) CR ( 1) C 6 s(100.00%) 1.0000 0.0002 -0.0000 0.0000 0.0001 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 48. (1.99908) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 49. (1.99903) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 50. (1.99906) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0006 0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 51. (1.99879) CR ( 1) C 12 s(100.00%) 1.0000 0.0006 -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 52. (1.99899) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 53. (1.99905) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0003 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 54. (1.99910) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0001 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 55. (1.99910) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 56. (1.99910) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 57. (1.99904) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 -0.0002 -0.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 58. (1.99938) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0001 -0.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 59. (1.99963) CR ( 1) N 25 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 -0.0000 0.0001 -0.0000 0.0005 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 60. (1.96374) LP ( 1) O 2 s( 38.05%)p 1.63( 61.89%)d 0.00( 0.06%) -0.0002 0.6168 0.0035 -0.0002 0.3676 -0.0033 -0.6805 0.0033 -0.1437 0.0007 0.0188 0.0039 -0.0055 0.0121 0.0072 61. (1.82629) LP ( 2) O 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0002 0.0000 0.0000 0.0072 -0.0000 -0.2027 0.0004 0.9787 -0.0018 0.0037 -0.0171 0.0232 0.0049 0.0089 62. (1.96759) LP ( 1) N 25 s( 53.79%)p 0.86( 46.15%)d 0.00( 0.06%) -0.0007 0.7331 0.0200 -0.0005 0.1130 -0.0044 0.6683 -0.0249 0.0378 -0.0013 -0.0070 -0.0002 -0.0025 0.0204 0.0120 63. (0.00229) RY*( 1) C 1 s( 20.33%)p 2.49( 50.55%)d 1.43( 29.12%) -0.0000 0.0043 0.4472 -0.0570 0.0022 0.5763 -0.0508 0.4055 -0.0105 0.0797 -0.1644 -0.0296 0.0794 -0.5009 0.0778 64. (0.00160) RY*( 2) C 1 s( 0.80%)p99.99( 95.92%)d 4.09( 3.28%) 0.0000 -0.0243 -0.0364 0.0780 0.0397 0.5018 0.0253 -0.8216 0.0049 -0.1739 0.0505 0.0126 0.0335 -0.1697 0.0114 65. (0.00144) RY*( 3) C 1 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) -0.0000 -0.0000 -0.0000 0.0003 0.0002 0.0011 -0.0040 -0.0149 0.0196 0.0634 0.0931 -0.4815 -0.7989 -0.1750 -0.2933 66. (0.00039) RY*( 4) C 1 s( 8.97%)p 2.53( 22.68%)d 7.62( 68.34%) -0.0000 0.0001 0.2908 0.0718 -0.0115 0.4620 -0.0204 0.1127 -0.0041 0.0105 0.1666 0.0295 -0.1642 0.7920 -0.0224 67. (0.00025) RY*( 5) C 1 s( 0.00%)p 1.00( 95.59%)d 0.05( 4.41%) 0.0000 0.0000 0.0029 0.0009 -0.0002 0.0112 0.0009 -0.1972 -0.0054 0.9576 0.0318 -0.1392 0.1390 0.0365 0.0550 68. (0.00003) RY*( 6) C 1 s( 12.83%)p 0.25( 3.26%)d 6.54( 83.91%) 69. (0.00000) RY*( 7) C 1 s( 0.51%)p 7.83( 3.97%)d99.99( 95.52%) 70. (0.00000) RY*( 8) C 1 s( 58.86%)p 0.45( 26.76%)d 0.24( 14.38%) 71. (0.00000) RY*( 9) C 1 s( 96.85%)p 0.01( 1.02%)d 0.02( 2.13%) 72. (0.00000) RY*(10) C 1 s( 0.78%)p 0.42( 0.33%)d99.99( 98.89%) 73. (0.00283) RY*( 1) O 2 s( 19.87%)p 3.58( 71.13%)d 0.45( 9.01%) 0.0000 0.0102 0.4453 -0.0150 0.0057 -0.3651 0.0104 0.7433 0.0021 0.1591 -0.2327 -0.0461 0.0163 -0.1724 0.0615 74. (0.00233) RY*( 2) O 2 s( 0.00%)p 1.00( 97.32%)d 0.03( 2.68%) -0.0000 0.0000 0.0013 0.0004 0.0000 -0.0083 -0.0006 0.2016 0.0030 -0.9656 -0.0129 0.0544 -0.1411 -0.0308 -0.0535 75. (0.00061) RY*( 3) O 2 s( 11.90%)p 6.18( 73.55%)d 1.22( 14.56%) -0.0000 0.0035 0.3433 0.0335 -0.0018 -0.6618 0.0039 -0.5351 0.0008 -0.1055 0.1707 0.0387 0.0409 -0.3277 0.0770 76. (0.00025) RY*( 4) O 2 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 0.0000 -0.0000 0.0041 0.0019 -0.0000 0.0034 -0.0008 0.0034 0.0038 -0.0209 -0.1769 0.8710 0.4224 0.0969 0.1475 77. (0.00017) RY*( 5) O 2 s( 64.57%)p 0.32( 20.53%)d 0.23( 14.90%) -0.0000 -0.0033 0.7655 0.2443 0.0057 0.3846 0.0008 -0.2340 0.0001 -0.0511 -0.1883 -0.0467 -0.0449 0.3235 -0.0687 78. (0.00009) RY*( 6) O 2 s( 35.44%)p 0.57( 20.27%)d 1.25( 44.29%) 79. (0.00004) RY*( 7) O 2 s( 60.03%)p 0.11( 6.45%)d 0.56( 33.52%) 80. (0.00001) RY*( 8) O 2 s( 0.92%)p 2.62( 2.42%)d99.99( 96.66%) 81. (0.00001) RY*( 9) O 2 s( 4.61%)p 1.51( 6.96%)d19.20( 88.44%) 82. (0.00001) RY*(10) O 2 s( 2.69%)p 0.60( 1.61%)d35.54( 95.70%) 83. (0.00724) RY*( 1) C 3 s( 1.15%)p83.93( 96.91%)d 1.68( 1.94%) 0.0000 0.0404 0.0777 -0.0623 0.0224 -0.7263 -0.0206 0.6489 -0.0044 0.1396 -0.0841 -0.0185 -0.0167 0.1070 -0.0160 84. (0.00438) RY*( 2) C 3 s( 0.03%)p99.99( 85.37%)d99.99( 14.59%) -0.0000 -0.0110 0.0141 0.0022 0.0183 0.5845 0.0127 0.7008 0.0024 0.1433 0.3062 0.0643 0.0292 -0.2132 0.0418 85. (0.00233) RY*( 3) C 3 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) -0.0000 0.0000 0.0034 0.0001 0.0003 0.0006 -0.0039 -0.0116 0.0186 0.0583 -0.2016 0.9642 -0.1432 -0.0282 -0.0664 86. (0.00168) RY*( 4) C 3 s( 54.23%)p 0.02( 1.01%)d 0.83( 44.76%) -0.0000 0.0027 0.7342 -0.0568 0.0334 0.0931 -0.0125 0.0092 -0.0029 0.0042 -0.5118 -0.1069 0.0603 -0.4045 0.0837 87. (0.00077) RY*( 5) C 3 s( 0.00%)p 1.00( 1.07%)d92.38( 98.93%) 0.0000 -0.0000 0.0018 0.0041 -0.0001 0.0008 0.0018 -0.0210 -0.0087 0.1009 -0.0254 0.1514 0.9014 0.1996 0.3367 88. (0.00045) RY*( 6) C 3 s( 0.00%)p 1.00( 98.58%)d 0.01( 1.42%) 0.0000 0.0000 -0.0029 0.0040 -0.0000 0.0055 -0.0025 -0.2025 0.0118 0.9719 0.0143 -0.0737 -0.0848 -0.0171 -0.0323 89. (0.00028) RY*( 7) C 3 s( 17.21%)p 0.73( 12.63%)d 4.08( 70.16%) -0.0000 0.0193 0.4001 0.1080 0.0298 -0.2892 0.0065 -0.2005 0.0012 -0.0384 0.7416 0.1565 -0.0123 -0.2999 0.1925 90. (0.00015) RY*( 8) C 3 s( 30.39%)p 0.12( 3.51%)d 2.18( 66.11%) -0.0000 -0.0116 0.5279 0.1584 -0.0223 0.1823 0.0033 0.0360 0.0008 0.0055 0.1137 0.0174 -0.1363 0.7863 -0.1051 91. (0.00008) RY*( 9) C 3 s( 75.60%)p 0.01( 0.44%)d 0.32( 23.96%) 92. (0.00001) RY*(10) C 3 s( 21.56%)p 0.01( 0.25%)d 3.63( 78.18%) 93. (0.00480) RY*( 1) C 4 s( 0.23%)p99.99( 94.84%)d21.60( 4.93%) 0.0000 -0.0100 0.0381 0.0270 0.0033 0.7434 -0.0299 -0.6144 -0.0063 -0.1316 0.1887 0.0386 -0.0306 0.1048 0.0175 94. (0.00334) RY*( 2) C 4 s( 0.09%)p99.99( 97.84%)d23.99( 2.08%) 0.0000 0.0091 0.0277 -0.0042 -0.0354 0.6529 -0.0095 0.7284 -0.0018 0.1422 -0.1307 -0.0259 -0.0062 0.0534 -0.0114 95. (0.00062) RY*( 3) C 4 s( 0.03%)p99.99( 94.17%)d99.99( 5.80%) -0.0000 -0.0001 0.0164 0.0049 -0.0001 -0.0094 0.0022 0.1933 -0.0086 -0.9509 0.0149 -0.0866 -0.2056 -0.0435 -0.0784 96. (0.00050) RY*( 4) C 4 s( 0.02%)p99.99( 3.32%)d99.99( 96.66%) -0.0000 -0.0001 0.0128 0.0060 0.0000 -0.0032 -0.0013 0.0347 0.0079 -0.1786 -0.1770 0.8584 0.4120 0.0961 0.1392 97. (0.00047) RY*( 5) C 4 s( 97.86%)p 0.00( 0.19%)d 0.02( 1.95%) 0.0000 0.0017 0.9846 0.0954 -0.0140 -0.0331 0.0154 -0.0054 0.0032 0.0184 -0.0061 -0.0116 0.0471 -0.1101 -0.0703 98. (0.00010) RY*( 6) C 4 s( 0.69%)p 3.42( 2.37%)d99.99( 96.93%) 99. (0.00004) RY*( 7) C 4 s( 83.04%)p 0.00( 0.04%)d 0.20( 16.92%) 100. (0.00003) RY*( 8) C 4 s( 0.61%)p 4.12( 2.51%)d99.99( 96.88%) 101. (0.00002) RY*( 9) C 4 s( 3.58%)p 1.30( 4.66%)d25.64( 91.76%) 102. (0.00002) RY*(10) C 4 s( 13.88%)p 0.02( 0.22%)d 6.19( 85.90%) 103. (0.00484) RY*( 1) C 5 s( 0.05%)p99.99( 93.12%)d99.99( 6.84%) 0.0000 -0.0099 0.0181 0.0062 -0.0163 -0.5530 -0.0229 -0.7750 -0.0045 -0.1548 -0.2198 -0.0461 -0.0324 0.1288 0.0176 104. (0.00261) RY*( 2) C 5 s( 0.17%)p99.99( 97.50%)d13.83( 2.33%) -0.0000 -0.0144 0.0222 0.0314 -0.0232 0.8081 0.0135 -0.5531 0.0027 -0.1239 -0.0697 -0.0068 0.0182 -0.1328 0.0197 105. (0.00078) RY*( 3) C 5 s( 0.01%)p 1.00( 3.18%)d30.41( 96.81%) -0.0000 -0.0001 0.0062 0.0053 0.0002 0.0064 -0.0029 -0.0391 0.0145 0.1734 0.1736 -0.8439 0.4357 0.0799 0.1718 106. (0.00037) RY*( 4) C 5 s( 0.04%)p99.99( 89.27%)d99.99( 10.69%) -0.0000 0.0003 0.0205 0.0008 0.0004 0.0064 0.0003 -0.1911 -0.0011 0.9253 -0.0575 0.2782 0.1518 0.0193 0.0528 107. (0.00029) RY*( 5) C 5 s( 96.99%)p 0.00( 0.30%)d 0.03( 2.70%) -0.0000 0.0037 0.9759 0.1325 0.0169 -0.0416 0.0089 0.0265 0.0015 -0.0154 0.0139 0.0017 0.0032 -0.1579 0.0435 108. (0.00009) RY*( 6) C 5 s( 8.16%)p 0.22( 1.81%)d11.03( 90.03%) 109. (0.00005) RY*( 7) C 5 s( 49.66%)p 0.03( 1.68%)d 0.98( 48.66%) 110. (0.00002) RY*( 8) C 5 s( 3.08%)p 2.30( 7.09%)d29.13( 89.83%) 111. (0.00002) RY*( 9) C 5 s( 4.52%)p 1.20( 5.42%)d19.91( 90.06%) 112. (0.00001) RY*(10) C 5 s( 37.36%)p 0.02( 0.76%)d 1.66( 61.87%) 113. (0.00576) RY*( 1) C 6 s( 0.69%)p99.99( 95.30%)d 5.86( 4.01%) -0.0000 -0.0043 0.0823 0.0082 -0.0131 -0.5989 -0.0079 0.7628 -0.0028 0.1106 -0.1592 -0.0172 0.0257 -0.1173 0.0091 114. (0.00488) RY*( 2) C 6 s( 0.58%)p99.99( 94.01%)d 9.30( 5.41%) -0.0000 -0.0065 0.0729 0.0214 -0.0117 -0.7549 0.0051 -0.6016 0.0015 -0.0905 0.0935 0.0116 0.0329 -0.2084 0.0265 115. (0.00077) RY*( 3) C 6 s( 0.33%)p99.99( 62.14%)d99.99( 37.52%) -0.0000 0.0002 0.0560 -0.0146 -0.0008 0.0137 -0.0021 -0.1126 0.0090 0.7800 0.0645 -0.5415 -0.2451 -0.0969 -0.0918 116. (0.00058) RY*( 4) C 6 s( 0.03%)p99.99( 6.94%)d99.99( 93.03%) 0.0000 -0.0002 -0.0109 0.0122 0.0002 -0.0044 -0.0009 0.0415 0.0054 -0.2601 -0.0134 0.1008 -0.8818 -0.1757 -0.3340 117. (0.00041) RY*( 5) C 6 s( 10.31%)p 2.47( 25.47%)d 6.23( 64.22%) -0.0000 0.0006 0.3198 -0.0284 -0.0010 0.0494 -0.0013 -0.0692 -0.0058 0.4975 -0.0476 0.7953 -0.0397 -0.0727 -0.0232 118. (0.00037) RY*( 6) C 6 s( 84.80%)p 0.08( 7.08%)d 0.10( 8.12%) 0.0000 0.0017 0.9198 -0.0436 -0.0013 0.1264 -0.0003 0.0385 0.0012 -0.2309 0.1270 -0.2304 0.0463 -0.0990 0.0068 119. (0.00015) RY*( 7) C 6 s( 12.00%)p 0.27( 3.24%)d 7.06( 84.76%) 0.0000 0.0022 0.1675 0.3032 0.0058 -0.0513 0.0172 -0.1715 0.0026 0.0011 -0.8192 -0.0856 -0.1089 0.3899 0.0735 120. (0.00007) RY*( 8) C 6 s( 19.20%)p 0.17( 3.19%)d 4.04( 77.61%) 121. (0.00005) RY*( 9) C 6 s( 47.60%)p 0.06( 2.68%)d 1.04( 49.72%) 122. (0.00001) RY*(10) C 6 s( 24.51%)p 0.00( 0.02%)d 3.08( 75.47%) 123. (0.00468) RY*( 1) C 7 s( 0.13%)p99.99( 93.31%)d51.89( 6.57%) 0.0000 -0.0101 0.0306 0.0151 -0.0203 -0.3549 0.0229 0.8768 0.0044 0.1932 0.2233 0.0451 -0.0331 0.1115 0.0161 124. (0.00257) RY*( 2) C 7 s( 0.26%)p99.99( 97.29%)d 9.26( 2.44%) -0.0000 0.0123 0.0474 -0.0156 0.0226 -0.9109 0.0176 -0.3692 0.0025 -0.0771 -0.0141 -0.0095 -0.0335 0.1514 -0.0098 125. (0.00076) RY*( 3) C 7 s( 0.39%)p18.95( 7.47%)d99.99( 92.14%) -0.0000 0.0001 0.0616 0.0119 0.0009 -0.0042 -0.0029 0.0558 0.0105 -0.2673 -0.1615 0.8038 0.4597 0.1046 0.1639 126. (0.00045) RY*( 4) C 7 s( 5.15%)p15.68( 80.75%)d 2.74( 14.10%) -0.0000 0.0008 0.2257 0.0235 0.0033 0.0034 -0.0035 0.1889 0.0011 -0.8785 0.0866 -0.3539 0.0788 -0.0287 0.0348 127. (0.00036) RY*( 5) C 7 s( 91.33%)p 0.06( 5.18%)d 0.04( 3.49%) -0.0000 0.0026 0.9527 0.0757 0.0165 0.0214 -0.0131 -0.0492 -0.0040 0.2201 -0.0181 0.0423 -0.0266 -0.1773 -0.0251 128. (0.00008) RY*( 6) C 7 s( 6.59%)p 0.28( 1.84%)d13.90( 91.57%) 129. (0.00004) RY*( 7) C 7 s( 74.56%)p 0.01( 0.45%)d 0.34( 24.99%) 130. (0.00004) RY*( 8) C 7 s( 0.79%)p 8.88( 6.98%)d99.99( 92.23%) 131. (0.00002) RY*( 9) C 7 s( 2.15%)p 2.91( 6.27%)d42.54( 91.58%) 132. (0.00001) RY*(10) C 7 s( 18.68%)p 0.03( 0.61%)d 4.32( 80.71%) 133. (0.00389) RY*( 1) C 8 s( 0.11%)p99.99( 92.93%)d62.08( 6.95%) 0.0000 -0.0126 0.0200 0.0237 0.0147 0.3799 0.0203 0.8669 0.0042 0.1811 -0.2452 -0.0494 -0.0260 0.0749 0.0268 134. (0.00273) RY*( 2) C 8 s( 0.12%)p99.99( 98.58%)d11.03( 1.30%) 0.0000 0.0106 0.0327 0.0006 -0.0227 0.9121 0.0233 -0.3799 0.0049 -0.0919 0.0382 0.0072 -0.0230 0.1047 0.0018 135. (0.00063) RY*( 3) C 8 s( 0.05%)p99.99( 76.58%)d99.99( 23.37%) -0.0000 -0.0001 0.0221 0.0039 -0.0003 -0.0104 0.0011 0.1828 -0.0078 -0.8557 -0.0948 0.4663 -0.0748 -0.0169 -0.0365 136. (0.00053) RY*( 4) C 8 s( 0.02%)p99.99( 19.73%)d99.99( 80.25%) -0.0000 0.0001 0.0133 0.0035 -0.0003 0.0047 0.0011 -0.0945 -0.0058 0.4339 -0.1488 0.7059 -0.4834 -0.1043 -0.1937 137. (0.00038) RY*( 5) C 8 s( 94.74%)p 0.00( 0.07%)d 0.05( 5.19%) -0.0000 0.0013 0.9668 0.1123 -0.0158 -0.0064 -0.0116 0.0053 -0.0022 0.0158 0.0345 -0.0119 0.0730 -0.2092 -0.0382 138. (0.00008) RY*( 6) C 8 s( 5.20%)p 0.29( 1.50%)d17.96( 93.30%) 139. (0.00004) RY*( 7) C 8 s( 72.42%)p 0.00( 0.35%)d 0.38( 27.23%) 140. (0.00004) RY*( 8) C 8 s( 2.19%)p 3.01( 6.61%)d41.56( 91.19%) 141. (0.00003) RY*( 9) C 8 s( 1.62%)p 2.29( 3.72%)d58.40( 94.66%) 142. (0.00001) RY*(10) C 8 s( 23.58%)p 0.00( 0.04%)d 3.24( 76.38%) 143. (0.00085) RY*( 1) H 9 s(100.00%) -0.0013 1.0000 144. (0.00189) RY*( 1) H 10 s(100.00%) -0.0029 1.0000 145. (0.00580) RY*( 1) C 11 s( 0.45%)p99.99( 95.61%)d 8.83( 3.95%) -0.0000 -0.0016 0.0655 0.0135 0.0099 0.2643 0.0152 0.9290 -0.0002 0.1509 0.1303 0.0222 0.0192 -0.1463 -0.0154 146. (0.00277) RY*( 2) C 11 s( 0.18%)p99.99( 97.23%)d14.16( 2.59%) -0.0000 0.0048 0.0400 -0.0144 -0.0050 0.9392 0.0095 -0.2362 -0.0022 -0.1851 -0.1195 -0.0559 0.0282 -0.0874 -0.0078 147. (0.00085) RY*( 3) C 11 s( 1.74%)p 7.32( 12.76%)d49.02( 85.49%) -0.0000 -0.0007 0.1291 0.0279 0.0018 -0.0890 0.0061 0.0672 -0.0173 -0.3389 0.1752 -0.8732 0.2443 0.0290 0.0359 148. (0.00053) RY*( 4) C 11 s( 18.88%)p 3.88( 73.30%)d 0.41( 7.82%) -0.0000 0.0036 0.4314 0.0517 -0.0034 0.0838 0.0124 -0.1957 -0.0086 0.8291 0.0488 -0.2260 0.1539 -0.0111 0.0306 149. (0.00039) RY*( 5) C 11 s( 73.64%)p 0.17( 12.50%)d 0.19( 13.86%) -0.0000 0.0030 0.8551 0.0725 -0.0037 -0.0475 0.0205 0.0161 0.0069 -0.3493 0.1265 0.2658 -0.1242 0.1879 -0.0342 150. (0.00008) RY*( 6) C 11 s( 5.49%)p 0.62( 3.42%)d16.58( 91.08%) 151. (0.00005) RY*( 7) C 11 s( 76.15%)p 0.00( 0.16%)d 0.31( 23.70%) 152. (0.00004) RY*( 8) C 11 s( 0.33%)p11.41( 3.75%)d99.99( 95.92%) 153. (0.00002) RY*( 9) C 11 s( 2.07%)p 0.66( 1.36%)d46.72( 96.57%) 154. (0.00002) RY*(10) C 11 s( 21.05%)p 0.01( 0.12%)d 3.75( 78.83%) 155. (0.00572) RY*( 1) C 12 s( 0.26%)p99.99( 94.77%)d19.10( 4.97%) -0.0000 -0.0035 0.0508 0.0025 -0.0093 -0.2168 -0.0100 -0.9233 0.0043 0.2193 0.1032 -0.0607 0.0261 -0.1861 -0.0012 156. (0.00277) RY*( 2) C 12 s( 1.40%)p64.21( 89.71%)d 6.36( 8.89%) 0.0000 0.0096 0.1178 0.0025 -0.0051 -0.7876 -0.0044 0.0852 -0.0042 -0.5191 -0.1475 0.1378 -0.0334 -0.2161 -0.0180 157. (0.00128) RY*( 3) C 12 s( 1.92%)p41.29( 79.40%)d 9.72( 18.68%) 0.0000 0.0076 0.1381 0.0106 0.0017 -0.4312 -0.0036 0.2904 0.0019 0.7237 -0.2213 -0.2844 0.2316 -0.0456 0.0347 158. (0.00084) RY*( 4) C 12 s( 88.60%)p 0.02( 1.74%)d 0.11( 9.66%) -0.0000 -0.0007 0.9405 -0.0374 0.0116 0.1192 -0.0107 0.0468 -0.0051 0.0263 0.2404 0.1730 -0.0241 -0.0096 -0.0908 159. (0.00049) RY*( 5) C 12 s( 5.38%)p 1.88( 10.14%)d15.69( 84.47%) 0.0000 -0.0023 0.2304 0.0275 -0.0012 0.1057 0.0069 -0.0948 0.0125 -0.2847 -0.3305 -0.8173 -0.2271 0.1267 -0.0045 160. (0.00028) RY*( 6) C 12 s( 0.26%)p27.44( 7.24%)d99.99( 92.50%) 0.0000 -0.0000 -0.0110 0.0502 -0.0042 0.0152 -0.0003 0.0296 -0.0111 0.2667 -0.2878 0.2276 -0.8589 -0.2066 -0.1000 161. (0.00022) RY*( 7) C 12 s( 1.48%)p 7.62( 11.24%)d59.13( 87.28%) 0.0000 -0.0051 0.1211 -0.0088 -0.0108 0.3123 0.0023 -0.1013 -0.0018 -0.0670 -0.7404 0.2514 0.3715 -0.3475 0.0518 162. (0.00010) RY*( 8) C 12 s( 27.31%)p 0.15( 3.99%)d 2.52( 68.70%) 0.0000 0.0022 0.0853 0.5156 0.0045 -0.1240 0.0164 -0.1539 -0.0026 0.0228 -0.2716 0.2579 -0.0023 0.7278 0.1304 163. (0.00006) RY*( 9) C 12 s( 64.07%)p 0.03( 1.86%)d 0.53( 34.06%) 164. (0.00002) RY*(10) C 12 s( 9.36%)p 0.00( 0.02%)d 9.69( 90.63%) 165. (0.00553) RY*( 1) C 13 s( 0.74%)p99.99( 96.18%)d 4.16( 3.08%) -0.0000 0.0000 0.0860 -0.0031 0.0081 0.6301 0.0070 -0.7435 -0.0079 0.1083 -0.1698 0.0117 -0.0352 -0.0046 0.0242 166. (0.00500) RY*( 2) C 13 s( 1.93%)p47.76( 92.28%)d 3.00( 5.79%) -0.0000 -0.0006 0.1383 0.0138 0.0177 0.7188 0.0015 0.6363 0.0035 -0.0294 -0.0408 -0.0033 -0.0702 -0.2224 0.0425 167. (0.00114) RY*( 3) C 13 s( 0.84%)p83.18( 70.19%)d34.33( 28.96%) -0.0000 0.0010 0.0913 0.0101 0.0012 0.0291 -0.0052 -0.0990 -0.0046 -0.8314 0.0186 -0.5312 -0.0388 -0.0190 -0.0723 168. (0.00068) RY*( 4) C 13 s( 1.26%)p 1.53( 1.93%)d76.87( 96.81%) 0.0000 -0.0004 0.1116 0.0120 0.0013 -0.0279 -0.0027 0.0026 -0.0104 0.1357 -0.1963 -0.1525 0.6453 -0.3157 -0.6247 169. (0.00041) RY*( 5) C 13 s( 89.54%)p 0.07( 5.85%)d 0.05( 4.61%) 0.0000 0.0019 0.9462 -0.0110 -0.0038 -0.1767 -0.0004 0.0030 -0.0015 0.1651 -0.0558 -0.1177 -0.1093 0.0708 0.1101 170. (0.00036) RY*( 6) C 13 s( 4.45%)p 5.62( 24.99%)d15.87( 70.57%) -0.0000 0.0007 0.2072 -0.0390 0.0014 -0.0021 -0.0073 -0.0290 0.0127 -0.4988 -0.0898 0.8028 0.2274 0.0316 -0.0211 171. (0.00012) RY*( 7) C 13 s( 1.82%)p 1.47( 2.67%)d52.50( 95.51%) 0.0000 -0.0012 0.0974 -0.0933 -0.0036 0.0055 0.0179 -0.1623 -0.0023 0.0061 0.8107 0.0893 -0.0341 -0.5367 -0.0246 172. (0.00009) RY*( 8) C 13 s( 25.79%)p 0.14( 3.59%)d 2.74( 70.62%) 173. (0.00006) RY*( 9) C 13 s( 48.04%)p 0.05( 2.40%)d 1.03( 49.56%) 174. (0.00001) RY*(10) C 13 s( 25.62%)p 0.00( 0.02%)d 2.90( 74.36%) 175. (0.00458) RY*( 1) C 14 s( 0.05%)p99.99( 92.79%)d99.99( 7.15%) -0.0000 -0.0098 0.0199 0.0069 0.0142 0.2648 0.0246 0.8552 -0.0079 -0.3544 -0.1406 0.0712 0.0816 0.1998 0.0092 176. (0.00229) RY*( 2) C 14 s( 0.04%)p99.99( 97.19%)d78.03( 2.77%) 0.0000 0.0131 -0.0112 -0.0076 -0.0247 0.9430 0.0100 -0.2248 -0.0078 0.1768 0.1191 -0.0168 0.0415 0.1026 -0.0322 177. (0.00070) RY*( 3) C 14 s( 0.37%)p90.62( 33.84%)d99.99( 65.79%) 0.0000 0.0002 0.0565 0.0232 -0.0005 -0.0436 -0.0030 0.2368 -0.0080 0.5295 0.2685 0.6619 -0.1921 -0.0067 0.3328 178. (0.00046) RY*( 4) C 14 s( 1.31%)p44.66( 58.38%)d30.84( 40.31%) 0.0000 0.0011 0.1124 0.0207 -0.0026 -0.0423 0.0010 0.2962 0.0032 0.7031 -0.2691 -0.5601 -0.0831 0.0710 -0.0709 179. (0.00028) RY*( 5) C 14 s( 96.22%)p 0.02( 1.56%)d 0.02( 2.22%) 0.0000 0.0035 0.9754 0.1037 -0.0119 0.0379 -0.0153 -0.0497 0.0055 -0.1062 -0.0126 0.0217 0.0135 -0.1461 0.0082 180. (0.00009) RY*( 6) C 14 s( 3.63%)p 0.67( 2.44%)d25.86( 93.93%) 181. (0.00004) RY*( 7) C 14 s( 53.81%)p 0.03( 1.48%)d 0.83( 44.71%) 182. (0.00003) RY*( 8) C 14 s( 7.27%)p 0.85( 6.15%)d11.91( 86.58%) 183. (0.00001) RY*( 9) C 14 s( 29.90%)p 0.09( 2.71%)d 2.25( 67.39%) 184. (0.00001) RY*(10) C 14 s( 7.44%)p 0.48( 3.59%)d11.96( 88.97%) 185. (0.00494) RY*( 1) C 15 s( 0.34%)p99.99( 92.52%)d20.89( 7.14%) -0.0000 -0.0131 0.0550 0.0150 -0.0222 -0.6327 0.0208 0.6388 -0.0112 -0.3402 0.2428 -0.1000 0.0491 0.0054 0.0015 186. (0.00292) RY*( 2) C 15 s( 0.25%)p99.99( 98.36%)d 5.56( 1.39%) 0.0000 -0.0003 0.0498 0.0041 0.0296 -0.7328 0.0260 -0.6459 -0.0074 0.1667 0.0024 0.0017 0.0397 0.1107 -0.0063 187. (0.00064) RY*( 3) C 15 s( 0.02%)p32.20( 0.60%)d99.99( 99.38%) 0.0000 0.0002 0.0131 -0.0039 -0.0006 0.0034 0.0038 -0.0389 0.0084 -0.0665 0.1860 0.6663 0.5597 -0.3423 -0.2911 188. (0.00038) RY*( 4) C 15 s( 0.20%)p99.99( 87.85%)d60.95( 11.96%) -0.0000 0.0000 0.0406 0.0177 0.0005 0.1151 -0.0030 -0.3454 -0.0053 -0.8637 -0.1353 -0.2464 0.1153 -0.0156 -0.1643 189. (0.00026) RY*( 5) C 15 s( 97.27%)p 0.00( 0.42%)d 0.02( 2.31%) 0.0000 0.0024 0.9822 0.0894 0.0133 0.0383 -0.0133 0.0310 0.0075 0.0369 -0.1265 0.0466 -0.0435 -0.0469 0.0282 190. (0.00010) RY*( 6) C 15 s( 0.23%)p 6.46( 1.48%)d99.99( 98.29%) -0.0000 0.0011 0.0421 0.0228 -0.0190 0.0871 -0.0176 0.0805 0.0048 -0.0050 -0.0401 0.1383 0.3698 0.9058 -0.0701 191. (0.00005) RY*( 7) C 15 s( 51.69%)p 0.01( 0.41%)d 0.93( 47.89%) 192. (0.00001) RY*( 8) C 15 s( 3.83%)p 2.07( 7.93%)d23.07( 88.24%) 193. (0.00001) RY*( 9) C 15 s( 9.95%)p 0.77( 7.66%)d 8.28( 82.38%) 194. (0.00001) RY*(10) C 15 s( 36.25%)p 0.08( 2.90%)d 1.68( 60.84%) 195. (0.00471) RY*( 1) C 16 s( 0.45%)p99.99( 91.77%)d17.47( 7.79%) -0.0000 -0.0129 0.0633 0.0169 -0.0304 -0.9267 -0.0076 -0.2403 -0.0007 -0.0144 -0.1241 0.0108 -0.0804 -0.2284 0.0613 196. (0.00268) RY*( 2) C 16 s( 0.00%)p 1.00( 98.57%)d 0.01( 1.43%) -0.0000 -0.0002 0.0007 0.0006 0.0090 -0.2220 -0.0362 0.8826 0.0161 -0.3947 -0.0983 0.0458 0.0112 0.0488 -0.0005 197. (0.00060) RY*( 3) C 16 s( 0.02%)p99.99( 6.22%)d99.99( 93.76%) 0.0000 0.0000 0.0156 0.0006 0.0009 -0.0244 -0.0028 0.0926 -0.0068 0.2302 -0.1543 -0.0737 0.6643 -0.3237 -0.6018 198. (0.00051) RY*( 4) C 16 s( 0.01%)p 1.00( 84.62%)d 0.18( 15.37%) 0.0000 0.0000 0.0091 0.0027 0.0012 0.1066 -0.0030 -0.3530 -0.0090 -0.8427 -0.1590 -0.2922 0.1061 -0.0175 -0.1775 199. (0.00021) RY*( 5) C 16 s( 96.34%)p 0.00( 0.06%)d 0.04( 3.60%) 0.0000 0.0027 0.9760 0.1039 0.0193 0.0124 0.0049 0.0048 0.0009 0.0033 0.0854 -0.0146 0.0787 0.1488 0.0136 200. (0.00010) RY*( 6) C 16 s( 0.00%)p 1.00( 1.48%)d66.62( 98.52%) 0.0000 0.0001 0.0054 -0.0024 -0.0059 0.0281 0.0237 -0.1016 -0.0109 0.0545 -0.7993 0.4026 0.0774 0.4217 0.0186 201. (0.00005) RY*( 7) C 16 s( 53.64%)p 0.00( 0.20%)d 0.86( 46.16%) 202. (0.00000) RY*( 8) C 16 s( 42.42%)p 0.01( 0.60%)d 1.34( 56.98%) 203. (0.00001) RY*( 9) C 16 s( 4.30%)p 1.87( 8.02%)d20.40( 87.68%) 204. (0.00000) RY*(10) C 16 s( 2.86%)p 3.00( 8.60%)d30.92( 88.54%) 205. (0.00491) RY*( 1) C 17 s( 0.31%)p99.99( 92.52%)d23.37( 7.18%) -0.0000 -0.0130 0.0520 0.0139 -0.0103 -0.2538 -0.0284 -0.8621 0.0115 0.3413 -0.1305 0.0752 0.0853 0.2043 0.0081 206. (0.00291) RY*( 2) C 17 s( 0.30%)p99.99( 98.29%)d 4.64( 1.41%) 0.0000 -0.0007 0.0549 0.0049 0.0381 -0.9423 -0.0083 0.1903 0.0085 -0.2391 0.0845 -0.0295 0.0381 0.0672 -0.0097 207. (0.00066) RY*( 3) C 17 s( 0.22%)p15.96( 3.58%)d99.99( 96.19%) 0.0000 0.0003 0.0471 0.0050 -0.0011 0.0326 0.0046 -0.0734 0.0078 -0.1711 -0.3881 -0.8384 0.0897 0.0402 -0.3142 208. (0.00040) RY*( 4) C 17 s( 2.55%)p32.56( 82.99%)d 5.67( 14.46%) 0.0000 0.0005 0.1593 0.0107 0.0009 0.1444 0.0008 -0.3650 -0.0077 -0.8220 0.0866 0.0621 -0.2567 0.1014 0.2389 209. (0.00027) RY*( 5) C 17 s( 94.79%)p 0.03( 2.64%)d 0.03( 2.57%) 0.0000 0.0025 0.9688 0.0969 0.0056 0.0254 0.0181 0.0674 -0.0055 0.1442 0.0294 0.0037 0.0005 -0.1572 -0.0109 210. (0.00010) RY*( 6) C 17 s( 0.26%)p 5.88( 1.50%)d99.99( 98.24%) -0.0000 0.0012 0.0443 0.0243 -0.0249 0.1145 0.0060 -0.0153 -0.0060 0.0317 0.7667 -0.2604 0.3036 0.4741 -0.0995 211. (0.00005) RY*( 7) C 17 s( 54.33%)p 0.01( 0.31%)d 0.83( 45.35%) 212. (0.00000) RY*( 8) C 17 s( 5.12%)p 1.65( 8.44%)d16.89( 86.44%) 213. (0.00001) RY*( 9) C 17 s( 8.05%)p 0.92( 7.37%)d10.50( 84.57%) 214. (0.00001) RY*(10) C 17 s( 34.10%)p 0.07( 2.50%)d 1.86( 63.40%) 215. (0.00456) RY*( 1) C 18 s( 0.11%)p99.99( 92.67%)d67.02( 7.22%) 0.0000 -0.0100 0.0298 0.0096 0.0223 0.6375 -0.0151 -0.6286 0.0079 0.3527 0.2433 -0.1027 0.0496 -0.0064 -0.0024 216. (0.00254) RY*( 2) C 18 s( 0.06%)p99.99( 97.94%)d34.53( 2.00%) -0.0000 -0.0131 0.0176 0.0100 0.0183 -0.7371 0.0215 -0.6246 -0.0046 0.2127 -0.0012 -0.0361 -0.0532 -0.1217 0.0326 217. (0.00062) RY*( 3) C 18 s( 0.24%)p37.17( 8.83%)d99.99( 90.94%) 0.0000 0.0004 0.0457 0.0169 0.0011 0.0470 -0.0052 -0.1142 -0.0098 -0.2700 -0.1843 -0.6373 -0.5208 0.3344 0.2936 218. (0.00048) RY*( 4) C 18 s( 0.17%)p99.99( 83.57%)d93.81( 16.26%) -0.0000 -0.0018 0.0416 -0.0006 -0.0030 -0.0945 -0.0007 0.3865 -0.0007 0.8230 -0.0957 -0.3572 -0.0226 0.1234 -0.1003 219. (0.00029) RY*( 5) C 18 s( 97.71%)p 0.00( 0.15%)d 0.02( 2.15%) -0.0000 0.0035 0.9822 0.1107 -0.0177 0.0203 0.0084 0.0158 -0.0032 -0.0201 -0.0834 0.0596 0.0040 -0.1017 0.0251 220. (0.00010) RY*( 6) C 18 s( 3.34%)p 0.59( 1.98%)d28.34( 94.68%) 0.0000 0.0008 0.0755 0.1664 0.0174 -0.1159 0.0155 -0.0740 -0.0008 -0.0196 0.1352 0.1499 0.3722 0.8757 0.0238 221. (0.00005) RY*( 7) C 18 s( 59.34%)p 0.01( 0.44%)d 0.68( 40.22%) 222. (0.00005) RY*( 8) C 18 s( 0.67%)p 9.49( 6.33%)d99.99( 93.00%) 223. (0.00001) RY*( 9) C 18 s( 28.68%)p 0.13( 3.78%)d 2.35( 67.54%) 224. (0.00001) RY*(10) C 18 s( 9.73%)p 0.46( 4.44%)d 8.82( 85.83%) 225. (0.00105) RY*( 1) H 19 s(100.00%) -0.0017 1.0000 226. (0.00085) RY*( 1) H 20 s(100.00%) -0.0014 1.0000 227. (0.00081) RY*( 1) H 21 s(100.00%) -0.0014 1.0000 228. (0.00083) RY*( 1) H 22 s(100.00%) -0.0014 1.0000 229. (0.00117) RY*( 1) H 23 s(100.00%) -0.0022 1.0000 230. (0.01906) RY*( 1) C 24 s( 19.26%)p 4.17( 80.23%)d 0.03( 0.51%) 0.0000 0.0447 0.4305 -0.0726 0.0060 -0.0991 0.0634 -0.8864 0.0040 -0.0517 0.0165 0.0014 0.0069 -0.0625 -0.0296 231. (0.00371) RY*( 2) C 24 s( 0.18%)p99.99( 92.82%)d39.67( 7.00%) -0.0000 -0.0013 0.0414 -0.0072 -0.0359 -0.9540 0.0057 0.1226 -0.0017 0.0411 0.2434 0.0131 -0.0437 0.0934 0.0005 232. (0.00117) RY*( 3) C 24 s( 3.65%)p 5.94( 21.71%)d20.43( 74.64%) 0.0000 -0.0034 0.1854 0.0464 0.0048 0.0650 0.0080 0.0529 0.0236 0.4576 -0.0012 -0.1191 -0.8501 -0.0615 -0.0763 233. (0.00097) RY*( 4) C 24 s( 78.63%)p 0.21( 16.42%)d 0.06( 4.95%) 0.0000 -0.0146 0.8510 0.2486 0.0051 0.0884 0.0459 0.3873 -0.0014 -0.0658 0.0515 0.0251 0.1803 0.0102 0.1164 234. (0.00015) RY*( 5) C 24 s( 23.60%)p 0.68( 15.94%)d 2.56( 60.46%) 0.0000 0.0141 -0.0575 0.4822 0.0082 -0.1949 -0.0014 -0.0498 0.0017 -0.3447 -0.7254 0.0692 -0.2167 0.0714 0.1467 235. (0.00011) RY*( 6) C 24 s( 37.64%)p 0.17( 6.36%)d 1.49( 56.00%) 0.0000 0.0185 -0.1461 0.5955 -0.0087 0.1301 0.0013 -0.1801 -0.0000 0.1190 0.3970 -0.1093 0.0226 0.6117 0.1254 236. (0.00002) RY*( 7) C 24 s( 0.05%)p10.70( 0.57%)d99.99( 99.38%) 237. (0.00002) RY*( 8) C 24 s( 0.01%)p99.99( 60.39%)d99.99( 39.59%) 238. (0.00003) RY*( 9) C 24 s( 31.30%)p 0.03( 0.97%)d 2.16( 67.73%) 239. (0.00001) RY*(10) C 24 s( 5.50%)p 0.90( 4.94%)d16.29( 89.56%) 240. (0.00219) RY*( 1) N 25 s( 71.58%)p 0.39( 27.59%)d 0.01( 0.82%) 0.0000 0.0271 0.8449 0.0358 -0.0093 0.0812 -0.0368 0.5166 -0.0021 0.0321 -0.0334 -0.0030 -0.0075 0.0652 0.0530 241. (0.00051) RY*( 2) N 25 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0002 0.0008 0.0014 -0.0006 -0.0338 -0.0004 0.0663 0.0115 -0.9964 0.0008 -0.0014 -0.0377 -0.0049 -0.0042 242. (0.00013) RY*( 3) N 25 s( 24.63%)p 2.06( 50.79%)d 1.00( 24.58%) -0.0000 -0.0245 0.4928 -0.0531 0.0010 -0.2059 0.0035 -0.6813 0.0002 -0.0368 0.1242 -0.0028 0.0511 -0.4216 -0.2237 243. (0.00003) RY*( 4) N 25 s( 1.32%)p71.96( 95.14%)d 2.68( 3.54%) 244. (0.00000) RY*( 5) N 25 s( 98.95%)p 0.01( 1.00%)d 0.00( 0.05%) 245. (0.00000) RY*( 6) N 25 s( 0.11%)p15.35( 1.73%)d99.99( 98.16%) 246. (0.00000) RY*( 7) N 25 s( 0.01%)p 1.00( 1.07%)d92.64( 98.92%) 247. (0.00000) RY*( 8) N 25 s( 0.02%)p47.47( 1.04%)d99.99( 98.93%) 248. (0.00001) RY*( 9) N 25 s( 2.81%)p 6.71( 18.84%)d27.92( 78.36%) 249. (0.00000) RY*(10) N 25 s( 0.50%)p 8.31( 4.16%)d99.99( 95.34%) 250. (0.00137) RY*( 1) H 26 s(100.00%) -0.0020 1.0000 251. (0.00101) RY*( 1) H 27 s(100.00%) -0.0017 1.0000 252. (0.00120) RY*( 1) H 28 s(100.00%) -0.0019 1.0000 253. (0.00051) RY*( 1) H 29 s(100.00%) -0.0008 1.0000 254. (0.00172) RY*( 1) H 30 s(100.00%) -0.0043 1.0000 255. (0.00172) RY*( 1) H 31 s(100.00%) -0.0043 1.0000 256. (0.00838) BD*( 1) C 1 - O 2 ( 68.28%) 0.8263* C 1 s( 20.73%)p 3.81( 79.00%)d 0.01( 0.27%) 0.0001 0.4541 -0.0330 -0.0019 -0.5216 -0.0004 -0.7036 -0.0522 -0.1416 -0.0108 0.0410 0.0082 0.0119 -0.0136 -0.0247 ( 31.72%) -0.5632* O 2 s( 28.32%)p 2.53( 71.62%)d 0.00( 0.06%) -0.0001 0.5321 -0.0056 0.0003 0.4560 0.0196 0.6984 -0.0080 0.1412 -0.0018 0.0081 0.0016 0.0089 -0.0176 -0.0138 257. (0.00743) BD*( 1) C 1 - H 29 ( 38.34%) 0.6192* C 1 s( 26.20%)p 2.81( 73.73%)d 0.00( 0.07%) 0.0001 -0.5118 0.0059 0.0002 -0.8151 0.0150 0.2622 -0.0018 0.0621 -0.0005 0.0153 0.0035 -0.0004 -0.0185 0.0114 ( 61.66%) -0.7852* H 29 s(100.00%) -1.0000 -0.0008 258. (0.01871) BD*( 1) C 1 - H 30 ( 39.09%) 0.6252* C 1 s( 26.57%)p 2.76( 73.35%)d 0.00( 0.07%) 0.0001 0.5154 0.0109 0.0005 -0.1803 0.0193 0.5852 0.0024 -0.5984 0.0006 -0.0085 0.0057 -0.0223 -0.0093 0.0063 ( 60.91%) -0.7805* H 30 s(100.00%) 1.0000 0.0043 259. (0.01875) BD*( 1) C 1 - H 31 ( 39.11%) 0.6254* C 1 s( 26.56%)p 2.76( 73.36%)d 0.00( 0.07%) 0.0001 0.5153 0.0109 0.0005 -0.1675 0.0193 0.2972 0.0025 0.7854 0.0001 -0.0053 -0.0080 0.0147 -0.0014 0.0205 ( 60.89%) -0.7803* H 31 s(100.00%) 1.0000 0.0043 260. (0.02888) BD*( 1) O 2 - C 3 ( 32.60%) 0.5709* O 2 s( 33.61%)p 1.97( 66.33%)d 0.00( 0.07%) -0.0000 0.5797 -0.0017 -0.0005 -0.8098 -0.0049 0.0828 -0.0042 0.0230 -0.0008 -0.0145 -0.0033 0.0021 0.0156 -0.0144 ( 67.40%) -0.8210* C 3 s( 25.09%)p 2.98( 74.69%)d 0.01( 0.22%) -0.0002 0.5003 -0.0246 -0.0054 0.8626 0.0354 -0.0263 -0.0263 -0.0112 -0.0057 -0.0045 -0.0014 -0.0002 0.0403 -0.0225 261. (0.02280) BD*( 1) C 3 - C 4 ( 49.48%) 0.7034* C 3 s( 36.59%)p 1.73( 63.37%)d 0.00( 0.04%) 0.0003 -0.6049 -0.0025 -0.0013 0.3747 -0.0345 0.6872 0.0053 0.1406 0.0014 -0.0131 -0.0027 -0.0049 0.0105 0.0074 ( 50.52%) -0.7108* C 4 s( 33.74%)p 1.96( 66.22%)d 0.00( 0.05%) -0.0001 -0.5808 0.0070 -0.0021 -0.4310 -0.0311 -0.6760 0.0015 -0.1359 0.0005 -0.0146 -0.0029 -0.0060 0.0086 0.0112 262. (0.02896) BD*( 1) C 3 - C 8 ( 49.83%) 0.7059* C 3 s( 38.13%)p 1.62( 61.84%)d 0.00( 0.04%) 0.0001 -0.6174 -0.0101 -0.0013 0.3346 -0.0067 -0.6962 -0.0025 -0.1470 -0.0005 0.0128 0.0027 -0.0051 0.0103 0.0073 ( 50.17%) -0.7083* C 8 s( 33.80%)p 1.96( 66.15%)d 0.00( 0.05%) 0.0001 -0.5814 0.0043 -0.0027 -0.4343 -0.0252 0.6717 -0.0032 0.1452 -0.0006 0.0149 0.0032 -0.0061 0.0075 0.0113 263. (0.39829) BD*( 2) C 3 - C 8 ( 54.46%) 0.7379* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0001 0.0001 0.0000 0.0064 0.0000 -0.2037 0.0026 0.9787 -0.0119 0.0034 -0.0161 0.0117 0.0025 0.0047 ( 45.54%) -0.6749* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0004 0.0001 0.0000 0.0066 0.0001 -0.2068 0.0016 0.9781 -0.0077 0.0002 -0.0014 -0.0180 -0.0040 -0.0068 264. (0.01191) BD*( 1) C 4 - C 5 ( 49.97%) 0.7069* C 4 s( 36.11%)p 1.77( 63.85%)d 0.00( 0.04%) 0.0002 -0.6008 0.0120 -0.0001 0.7982 0.0164 0.0075 0.0320 -0.0042 0.0065 0.0039 0.0011 -0.0008 -0.0156 0.0111 ( 50.03%) -0.7073* C 5 s( 35.93%)p 1.78( 64.03%)d 0.00( 0.04%) -0.0000 -0.5993 0.0115 -0.0001 -0.7992 -0.0147 0.0152 0.0316 0.0090 0.0066 -0.0023 -0.0002 -0.0005 -0.0163 0.0110 265. (0.29553) BD*( 2) C 4 - C 5 ( 47.67%) 0.6904* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0000 -0.0001 -0.0000 -0.0070 -0.0000 0.2013 -0.0021 -0.9792 0.0102 -0.0036 0.0170 -0.0110 -0.0023 -0.0044 ( 52.33%) -0.7234* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0002 -0.0002 -0.0001 -0.0070 -0.0001 0.2013 -0.0013 -0.9793 0.0060 0.0040 -0.0198 -0.0073 -0.0017 -0.0025 266. (0.01184) BD*( 1) C 4 - H 28 ( 37.43%) 0.6118* C 4 s( 30.13%)p 2.32( 69.83%)d 0.00( 0.05%) -0.0003 0.5487 0.0143 -0.0019 0.4186 -0.0106 -0.7077 0.0099 -0.1485 0.0020 -0.0160 -0.0034 0.0058 -0.0073 -0.0110 ( 62.57%) -0.7910* H 28 s(100.00%) 1.0000 0.0019 267. (0.02099) BD*( 1) C 5 - C 6 ( 51.04%) 0.7144* C 5 s( 34.97%)p 1.86( 64.99%)d 0.00( 0.04%) 0.0000 0.5913 -0.0028 0.0028 -0.4289 -0.0183 0.6678 -0.0035 0.1402 -0.0007 -0.0139 -0.0030 0.0057 -0.0076 -0.0107 ( 48.96%) -0.6997* C 6 s( 32.87%)p 2.04( 67.10%)d 0.00( 0.04%) -0.0001 0.5733 0.0007 -0.0001 0.4146 -0.0092 -0.6915 -0.0082 -0.1441 -0.0022 -0.0130 -0.0026 0.0053 -0.0074 -0.0100 268. (0.01249) BD*( 1) C 5 - H 27 ( 38.12%) 0.6174* C 5 s( 29.05%)p 2.44( 70.90%)d 0.00( 0.05%) -0.0004 0.5389 0.0115 -0.0023 -0.4192 0.0146 -0.7157 0.0067 -0.1442 0.0010 0.0165 0.0033 0.0061 -0.0093 -0.0114 ( 61.88%) -0.7866* H 27 s(100.00%) 1.0000 0.0017 269. (0.02459) BD*( 1) C 6 - C 7 ( 48.78%) 0.6984* C 6 s( 34.34%)p 1.91( 65.63%)d 0.00( 0.03%) 0.0002 -0.5860 0.0006 -0.0010 -0.3946 0.0115 -0.6939 -0.0103 -0.1370 -0.0026 -0.0135 -0.0026 -0.0048 0.0060 0.0096 ( 51.22%) -0.7157* C 7 s( 34.58%)p 1.89( 65.38%)d 0.00( 0.04%) 0.0000 -0.5880 0.0050 -0.0028 0.4375 0.0198 0.6645 -0.0041 0.1429 -0.0015 -0.0142 -0.0030 -0.0059 0.0077 0.0109 270. (0.39548) BD*( 2) C 6 - C 7 ( 45.58%) 0.6751* C 6 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 -0.0025 -0.0003 0.0000 -0.0055 0.0005 0.1988 -0.0015 -0.9800 0.0026 0.0021 -0.0089 -0.0068 -0.0017 -0.0028 ( 54.42%) -0.7377* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0016 0.0004 0.0001 -0.0045 0.0013 0.2116 -0.0000 -0.9771 -0.0004 -0.0002 0.0005 0.0188 0.0042 0.0071 271. (0.02221) BD*( 1) C 6 - C 11 ( 49.51%) 0.7036* C 6 s( 32.75%)p 2.05( 67.21%)d 0.00( 0.04%) 0.0000 -0.5723 0.0015 0.0008 0.8196 -0.0057 0.0170 0.0034 0.0003 0.0007 -0.0018 -0.0001 -0.0006 -0.0161 0.0107 ( 50.49%) -0.7106* C 11 s( 35.44%)p 1.82( 64.52%)d 0.00( 0.04%) -0.0000 -0.5953 0.0057 -0.0010 -0.7955 -0.0005 -0.1109 0.0076 -0.0113 -0.0008 -0.0044 -0.0009 -0.0000 -0.0153 0.0111 272. (0.01299) BD*( 1) C 7 - C 8 ( 50.40%) 0.7099* C 7 s( 35.29%)p 1.83( 64.67%)d 0.00( 0.04%) 0.0000 0.5939 -0.0130 -0.0006 0.8034 0.0172 -0.0026 0.0307 -0.0052 0.0060 -0.0032 -0.0008 0.0006 0.0163 -0.0109 ( 49.60%) -0.7043* C 8 s( 36.14%)p 1.77( 63.82%)d 0.00( 0.04%) -0.0002 0.6011 -0.0115 -0.0001 -0.7982 -0.0160 0.0025 0.0283 0.0057 0.0061 0.0037 0.0005 0.0009 0.0150 -0.0111 273. (0.01542) BD*( 1) C 7 - H 10 ( 37.04%) 0.6086* C 7 s( 30.10%)p 2.32( 69.85%)d 0.00( 0.05%) 0.0003 -0.5485 -0.0135 0.0016 0.4018 -0.0153 -0.7158 0.0104 -0.1559 0.0021 0.0155 0.0034 -0.0068 0.0101 0.0110 ( 62.96%) -0.7935* H 10 s(100.00%) -1.0000 -0.0029 274. (0.01254) BD*( 1) C 8 - H 9 ( 37.78%) 0.6146* C 8 s( 30.01%)p 2.33( 69.94%)d 0.00( 0.05%) 0.0003 -0.5477 -0.0119 0.0022 -0.4159 0.0164 -0.7103 0.0034 -0.1472 0.0007 -0.0158 -0.0033 -0.0060 0.0082 0.0111 ( 62.22%) -0.7888* H 9 s(100.00%) -1.0000 -0.0013 275. (0.02007) BD*( 1) C 11 - C 12 ( 51.34%) 0.7165* C 11 s( 37.70%)p 1.65( 62.26%)d 0.00( 0.04%) 0.0002 0.6138 -0.0167 0.0005 -0.5398 -0.0123 0.5650 0.0045 0.1086 -0.0012 -0.0161 -0.0029 0.0031 -0.0007 -0.0099 ( 48.66%) -0.6976* C 12 s( 38.06%)p 1.63( 61.91%)d 0.00( 0.03%) -0.0003 0.6168 -0.0105 -0.0011 0.5871 0.0082 -0.5236 -0.0085 -0.0087 -0.0040 -0.0139 -0.0005 0.0006 0.0047 -0.0094 276. (0.20712) BD*( 2) C 11 - C 12 ( 55.00%) 0.7416* C 11 s( 0.07%)p99.99( 99.87%)d 0.81( 0.06%) -0.0002 -0.0267 0.0035 0.0006 0.0251 0.0036 -0.1371 0.0005 0.9896 0.0026 0.0026 -0.0155 0.0180 0.0018 0.0040 ( 45.00%) -0.6709* C 12 s( 0.05%)p99.99( 99.92%)d 0.61( 0.03%) -0.0000 -0.0227 0.0019 0.0006 -0.0083 -0.0019 -0.0528 0.0052 0.9981 0.0019 -0.0013 0.0162 -0.0069 -0.0011 -0.0017 277. (0.01303) BD*( 1) C 11 - H 26 ( 38.30%) 0.6189* C 11 s( 26.81%)p 2.73( 73.13%)d 0.00( 0.06%) -0.0005 0.5174 0.0182 -0.0014 -0.2734 0.0053 -0.8051 0.0098 -0.0907 -0.0009 0.0127 0.0013 0.0051 -0.0155 -0.0135 ( 61.70%) -0.7855* H 26 s(100.00%) 1.0000 0.0020 278. (0.03178) BD*( 1) C 12 - C 13 ( 48.98%) 0.6999* C 12 s( 33.21%)p 2.01( 66.76%)d 0.00( 0.03%) 0.0004 -0.5763 -0.0043 -0.0003 0.7903 -0.0098 0.2070 -0.0040 0.0044 -0.0005 -0.0045 0.0003 -0.0008 -0.0133 0.0108 ( 51.02%) -0.7143* C 13 s( 31.18%)p 2.21( 68.78%)d 0.00( 0.04%) -0.0002 -0.5584 -0.0003 0.0010 -0.8033 0.0125 -0.2058 0.0021 -0.0095 -0.0008 -0.0084 -0.0006 0.0014 -0.0143 0.0104 279. (0.03451) BD*( 1) C 12 - C 24 ( 49.61%) 0.7043* C 12 s( 28.64%)p 2.49( 71.30%)d 0.00( 0.06%) 0.0003 -0.5351 -0.0044 -0.0009 -0.1739 -0.0024 -0.8243 0.0074 -0.0572 -0.0030 -0.0079 -0.0008 -0.0023 0.0186 0.0127 ( 50.39%) -0.7099* C 24 s( 53.33%)p 0.87( 46.63%)d 0.00( 0.03%) -0.0001 -0.7289 -0.0442 -0.0029 0.1213 -0.0030 0.6706 -0.0101 0.0417 -0.0012 -0.0066 -0.0007 -0.0020 0.0149 0.0088 280. (0.02183) BD*( 1) C 13 - C 14 ( 48.66%) 0.6976* C 13 s( 34.31%)p 1.91( 65.66%)d 0.00( 0.03%) 0.0002 -0.5857 0.0015 -0.0005 0.5421 -0.0053 -0.5394 -0.0087 0.2674 0.0066 0.0133 -0.0068 0.0080 -0.0004 0.0073 ( 51.34%) -0.7165* C 14 s( 34.57%)p 1.89( 65.38%)d 0.00( 0.04%) -0.0000 -0.5880 0.0055 -0.0024 -0.5641 -0.0180 0.5014 -0.0064 -0.2897 0.0009 0.0145 -0.0086 0.0092 -0.0007 0.0077 281. (0.37090) BD*( 2) C 13 - C 14 ( 49.00%) 0.7000* C 13 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 0.0056 -0.0007 -0.0003 0.1003 -0.0018 -0.3642 0.0050 -0.9257 -0.0016 0.0060 0.0127 -0.0047 0.0006 0.0067 ( 51.00%) -0.7142* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0057 -0.0002 -0.0002 0.1200 -0.0002 -0.3865 0.0014 -0.9142 0.0017 -0.0041 -0.0029 0.0134 -0.0063 -0.0122 282. (0.02298) BD*( 1) C 13 - C 18 ( 48.80%) 0.6986* C 13 s( 34.47%)p 1.90( 65.49%)d 0.00( 0.03%) 0.0002 -0.5871 0.0009 -0.0008 0.2240 -0.0084 0.7304 0.0057 -0.2666 -0.0074 -0.0082 0.0024 0.0097 0.0107 0.0077 ( 51.20%) -0.7155* C 18 s( 34.77%)p 1.87( 65.19%)d 0.00( 0.04%) -0.0000 -0.5896 0.0048 -0.0025 -0.2705 -0.0190 -0.7063 -0.0037 0.2820 -0.0034 -0.0088 0.0034 0.0122 0.0111 0.0074 283. (0.01428) BD*( 1) C 14 - C 15 ( 49.73%) 0.7052* C 14 s( 35.66%)p 1.80( 64.31%)d 0.00( 0.04%) 0.0001 -0.5970 0.0115 0.0004 0.7787 0.0215 0.1874 -0.0255 0.0192 0.0124 -0.0099 0.0002 0.0007 -0.0130 0.0105 ( 50.27%) -0.7090* C 15 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0000 -0.5932 0.0084 -0.0007 -0.7748 -0.0086 -0.2141 -0.0328 -0.0141 0.0126 -0.0062 -0.0021 0.0008 -0.0157 0.0110 284. (0.01321) BD*( 1) C 14 - H 23 ( 37.48%) 0.6122* C 14 s( 29.73%)p 2.36( 70.22%)d 0.00( 0.05%) 0.0003 -0.5451 -0.0132 0.0015 -0.2441 0.0139 -0.7503 0.0106 0.2817 -0.0021 -0.0105 0.0035 0.0121 0.0137 0.0085 ( 62.52%) -0.7907* H 23 s(100.00%) -1.0000 -0.0022 285. (0.01568) BD*( 1) C 15 - C 16 ( 49.97%) 0.7069* C 15 s( 35.18%)p 1.84( 64.78%)d 0.00( 0.04%) 0.0000 -0.5931 0.0078 -0.0006 0.2598 0.0358 0.7170 0.0071 -0.2546 0.0018 -0.0074 0.0024 0.0110 0.0125 0.0076 ( 50.03%) -0.7073* C 16 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.04%) 0.0001 -0.5926 0.0076 -0.0007 -0.2187 0.0258 -0.7249 -0.0226 0.2716 0.0123 -0.0106 0.0034 0.0101 0.0105 0.0081 286. (0.33176) BD*( 2) C 15 - C 16 ( 50.14%) 0.7081* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0016 -0.0002 -0.0000 -0.1207 0.0010 0.3718 -0.0049 0.9201 -0.0110 0.0040 0.0038 -0.0136 0.0062 0.0125 ( 49.86%) -0.7061* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0017 -0.0004 -0.0001 -0.1157 0.0015 0.3776 -0.0052 0.9184 -0.0122 0.0041 0.0144 0.0108 -0.0066 -0.0052 287. (0.01199) BD*( 1) C 15 - H 22 ( 37.91%) 0.6157* C 15 s( 29.59%)p 2.38( 70.36%)d 0.00( 0.05%) 0.0003 -0.5438 -0.0129 0.0010 0.5618 -0.0104 -0.5478 0.0103 0.2960 -0.0058 0.0169 -0.0094 0.0097 -0.0003 0.0077 ( 62.09%) -0.7880* H 22 s(100.00%) -1.0000 -0.0014 288. (0.01571) BD*( 1) C 16 - C 17 ( 50.12%) 0.7079* C 16 s( 35.03%)p 1.85( 64.93%)d 0.00( 0.04%) -0.0000 0.5918 -0.0078 0.0006 0.5288 -0.0122 -0.5355 -0.0323 0.2857 0.0118 -0.0143 0.0085 -0.0078 0.0028 -0.0076 ( 49.88%) -0.7063* C 17 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) -0.0000 0.5934 -0.0075 0.0007 -0.5587 -0.0346 0.4990 -0.0111 -0.2916 0.0003 -0.0139 0.0081 -0.0093 -0.0008 -0.0068 289. (0.01210) BD*( 1) C 16 - H 21 ( 38.01%) 0.6165* C 16 s( 29.81%)p 2.35( 70.14%)d 0.00( 0.05%) -0.0003 0.5458 0.0123 -0.0010 -0.8110 0.0143 -0.2077 0.0039 -0.0177 0.0001 0.0094 0.0009 -0.0004 0.0172 -0.0119 ( 61.99%) -0.7874* H 21 s(100.00%) 1.0000 0.0014 290. (0.01456) BD*( 1) C 17 - C 18 ( 50.34%) 0.7095* C 17 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) -0.0000 0.5934 -0.0087 0.0007 0.7820 0.0227 0.1846 -0.0242 0.0236 0.0141 0.0099 0.0002 -0.0012 0.0137 -0.0111 ( 49.66%) -0.7047* C 18 s( 35.78%)p 1.79( 64.18%)d 0.00( 0.04%) -0.0001 0.5981 -0.0112 -0.0003 -0.7715 -0.0082 -0.2120 -0.0326 -0.0211 0.0115 0.0060 0.0024 -0.0004 0.0150 -0.0103 291. (0.32138) BD*( 2) C 17 - C 18 ( 50.41%) 0.7100* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0006 -0.0011 -0.0001 -0.1207 0.0015 0.3970 -0.0043 0.9095 -0.0106 0.0045 0.0141 0.0107 -0.0070 -0.0056 ( 49.59%) -0.7042* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 0.0050 -0.0026 -0.0004 -0.1327 0.0040 0.4072 -0.0030 0.9034 -0.0062 -0.0077 -0.0163 0.0014 0.0002 -0.0071 292. (0.01196) BD*( 1) C 17 - H 20 ( 37.99%) 0.6164* C 17 s( 29.53%)p 2.39( 70.42%)d 0.00( 0.05%) -0.0003 0.5432 0.0129 -0.0011 -0.2442 0.0037 -0.7470 0.0141 0.2939 -0.0058 0.0100 -0.0037 -0.0128 -0.0139 -0.0079 ( 62.01%) -0.7874* H 20 s(100.00%) 1.0000 0.0014 293. (0.01299) BD*( 1) C 18 - H 19 ( 38.16%) 0.6177* C 18 s( 29.40%)p 2.40( 70.54%)d 0.00( 0.05%) 0.0003 -0.5421 -0.0126 0.0018 -0.5591 0.0163 0.5377 -0.0035 -0.3216 -0.0002 0.0165 -0.0102 0.0104 -0.0010 0.0069 ( 61.84%) -0.7864* H 19 s(100.00%) -1.0000 -0.0017 294. (0.00992) BD*( 1) C 24 - N 25 ( 57.51%) 0.7583* C 24 s( 46.84%)p 1.13( 53.14%)d 0.00( 0.02%) -0.0002 0.6823 -0.0535 -0.0054 0.1166 0.0044 0.7155 0.0616 0.0452 0.0031 0.0038 0.0003 0.0015 -0.0121 -0.0085 ( 42.49%) -0.6519* N 25 s( 46.27%)p 1.15( 53.39%)d 0.01( 0.34%) 0.0000 0.6790 -0.0397 0.0009 -0.1136 -0.0034 -0.7208 -0.0138 -0.0353 -0.0006 0.0156 0.0010 0.0054 -0.0476 -0.0293 295. (0.02253) BD*( 2) C 24 - N 25 ( 54.51%) 0.7383* C 24 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) -0.0000 0.0088 0.0043 0.0003 0.9792 -0.0307 -0.1600 0.0007 -0.1182 -0.0039 0.0230 0.0006 -0.0034 0.0076 -0.0000 ( 45.49%) -0.6744* N 25 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 -0.0050 0.0021 0.0002 0.9792 0.0116 -0.1535 -0.0001 -0.1171 -0.0025 -0.0581 -0.0022 0.0079 -0.0177 -0.0001 296. (0.08616) BD*( 3) C 24 - N 25 ( 54.61%) 0.7390* C 24 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0005 -0.0001 0.0001 0.1062 -0.0067 -0.0803 0.0005 0.9908 -0.0055 0.0022 0.0030 0.0232 0.0021 0.0021 ( 45.39%) -0.6737* N 25 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 -0.0043 0.0006 0.0002 0.1075 -0.0000 -0.0695 -0.0006 0.9898 0.0137 -0.0059 -0.0096 -0.0594 -0.0050 -0.0058 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 ======================================================================================== 2. BD ( 1) C 1 - H 29 94.0 343.0 94.2 342.0 1.0 -- -- -- 3. BD ( 1) C 1 - H 30 133.2 104.4 134.5 105.3 1.4 -- -- -- 4. BD ( 1) C 1 - H 31 24.1 114.1 23.1 116.3 1.4 -- -- -- 5. BD ( 1) O 2 - C 3 88.7 175.5 88.4 174.5 1.0 91.1 356.6 1.2 6. BD ( 1) C 3 - C 4 99.9 239.0 100.4 243.8 4.8 80.6 55.6 3.4 7. BD ( 1) C 3 - C 8 79.6 120.6 79.2 115.1 5.4 100.1 304.5 3.8 8. BD ( 2) C 3 - C 8 79.6 120.6 11.8 271.8 89.9 11.9 271.9 89.9 9. BD ( 1) C 4 - C 5 89.5 179.4 90.2 182.8 3.4 91.1 356.7 2.8 10. BD ( 2) C 4 - C 5 89.5 179.4 11.6 272.0 90.0 11.6 272.0 90.0 11. BD ( 1) C 4 - H 28 100.2 301.3 100.3 300.3 1.0 -- -- -- 12. BD ( 1) C 5 - C 6 80.0 121.9 80.1 124.0 2.1 100.3 300.1 1.8 14. BD ( 1) C 6 - C 7 80.1 57.9 80.1 61.5 3.5 100.0 235.3 2.6 15. BD ( 2) C 6 - C 7 80.1 57.9 11.4 271.5 89.6 12.2 270.9 89.7 16. BD ( 1) C 6 - C 11 90.5 184.2 90.1 181.4 2.8 89.1 7.4 3.2 17. BD ( 1) C 7 - C 8 90.3 0.0 89.9 2.0 2.0 89.2 177.8 2.2 20. BD ( 1) C 11 - C 12 85.7 136.9 82.3 134.1 4.4 90.9 318.2 3.6 21. BD ( 2) C 11 - C 12 85.7 136.9 172.0 101.8 87.7 177.2 77.9 87.2 24. BD ( 1) C 12 - C 24 86.5 78.8 85.9 77.8 1.1 93.5 259.8 1.1 25. BD ( 1) C 13 - C 14 110.1 136.9 109.7 134.4 2.4 69.3 319.6 2.6 26. BD ( 2) C 13 - C 14 110.1 136.9 158.1 285.3 88.8 156.2 287.3 89.1 27. BD ( 1) C 13 - C 18 70.2 250.8 70.3 253.7 2.7 110.0 67.8 2.8 28. BD ( 1) C 14 - C 15 91.3 194.4 92.2 191.4 3.1 89.9 17.5 3.3 30. BD ( 1) C 15 - C 16 71.0 251.6 72.1 247.8 3.8 110.2 75.5 3.9 31. BD ( 2) C 15 - C 16 71.0 251.6 23.0 108.1 89.8 23.3 107.0 89.7 33. BD ( 1) C 16 - C 17 69.1 316.5 68.8 312.3 3.9 110.8 140.6 3.8 35. BD ( 1) C 17 - C 18 88.5 14.4 87.4 11.3 3.3 90.7 197.4 3.1 36. BD ( 2) C 17 - C 18 88.5 14.4 155.5 286.9 90.4 25.3 107.7 90.0 40. BD ( 2) C 24 - N 25 86.8 80.9 97.2 350.5 90.9 83.2 171.2 90.1 41. BD ( 3) C 24 - N 25 86.8 80.9 7.4 321.3 90.5 172.7 146.9 89.8 60. LP ( 1) O 2 -- -- 100.5 298.3 -- -- -- -- 61. LP ( 2) O 2 -- -- 11.7 272.0 -- -- -- -- 62. LP ( 1) N 25 -- -- 86.8 80.4 -- -- -- -- 263. BD*( 2) C 3 - C 8 79.6 120.6 11.8 271.8 89.9 11.9 271.9 89.9 265. BD*( 2) C 4 - C 5 89.5 179.4 11.6 272.0 90.0 11.6 272.0 90.0 270. BD*( 2) C 6 - C 7 80.1 57.9 11.4 271.5 89.6 12.2 270.9 89.7 276. BD*( 2) C 11 - C 12 85.7 136.9 172.0 101.8 87.7 177.2 77.9 87.2 281. BD*( 2) C 13 - C 14 110.1 136.9 158.1 285.3 88.8 156.2 287.3 89.1 286. BD*( 2) C 15 - C 16 71.0 251.6 23.0 108.1 89.8 23.3 107.0 89.7 291. BD*( 2) C 17 - C 18 88.5 14.4 155.5 286.9 90.4 25.3 107.7 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 - O 2 / 83. RY*( 1) C 3 1.61 1.77 0.048 1. BD ( 1) C 1 - O 2 / 84. RY*( 2) C 3 0.97 2.05 0.040 1. BD ( 1) C 1 - O 2 /261. BD*( 1) C 3 - C 4 2.83 1.38 0.056 2. BD ( 1) C 1 - H 29 / 73. RY*( 1) O 2 0.76 1.68 0.032 2. BD ( 1) C 1 - H 29 /260. BD*( 1) O 2 - C 3 3.41 0.91 0.050 3. BD ( 1) C 1 - H 30 / 74. RY*( 2) O 2 0.68 1.58 0.029 4. BD ( 1) C 1 - H 31 / 74. RY*( 2) O 2 0.68 1.58 0.029 5. BD ( 1) O 2 - C 3 / 64. RY*( 2) C 1 1.45 1.64 0.044 5. BD ( 1) O 2 - C 3 / 93. RY*( 1) C 4 0.65 2.13 0.033 5. BD ( 1) O 2 - C 3 /257. BD*( 1) C 1 - H 29 0.61 1.36 0.026 5. BD ( 1) O 2 - C 3 /261. BD*( 1) C 3 - C 4 0.51 1.46 0.024 5. BD ( 1) O 2 - C 3 /262. BD*( 1) C 3 - C 8 0.74 1.46 0.029 5. BD ( 1) O 2 - C 3 /264. BD*( 1) C 4 - C 5 1.34 1.51 0.040 5. BD ( 1) O 2 - C 3 /272. BD*( 1) C 7 - C 8 0.99 1.50 0.034 6. BD ( 1) C 3 - C 4 / 73. RY*( 1) O 2 0.88 1.84 0.036 6. BD ( 1) C 3 - C 4 /103. RY*( 1) C 5 0.72 2.00 0.034 6. BD ( 1) C 3 - C 4 /104. RY*( 2) C 5 1.69 1.50 0.045 6. BD ( 1) C 3 - C 4 /134. RY*( 2) C 8 1.03 1.54 0.036 6. BD ( 1) C 3 - C 4 /256. BD*( 1) C 1 - O 2 3.04 0.98 0.049 6. BD ( 1) C 3 - C 4 /262. BD*( 1) C 3 - C 8 3.31 1.25 0.057 6. BD ( 1) C 3 - C 4 /264. BD*( 1) C 4 - C 5 2.45 1.30 0.050 6. BD ( 1) C 3 - C 4 /266. BD*( 1) C 4 - H 28 1.08 1.17 0.032 6. BD ( 1) C 3 - C 4 /268. BD*( 1) C 5 - H 27 2.35 1.16 0.047 6. BD ( 1) C 3 - C 4 /274. BD*( 1) C 8 - H 9 2.26 1.17 0.046 7. BD ( 1) C 3 - C 8 / 93. RY*( 1) C 4 0.98 1.93 0.039 7. BD ( 1) C 3 - C 8 / 94. RY*( 2) C 4 0.55 1.49 0.026 7. BD ( 1) C 3 - C 8 /123. RY*( 1) C 7 1.21 2.01 0.044 7. BD ( 1) C 3 - C 8 /124. RY*( 2) C 7 1.24 1.58 0.040 7. BD ( 1) C 3 - C 8 /261. BD*( 1) C 3 - C 4 3.50 1.26 0.059 7. BD ( 1) C 3 - C 8 /266. BD*( 1) C 4 - H 28 1.92 1.18 0.043 7. BD ( 1) C 3 - C 8 /272. BD*( 1) C 7 - C 8 2.63 1.30 0.052 7. BD ( 1) C 3 - C 8 /273. BD*( 1) C 7 - H 10 1.91 1.21 0.043 7. BD ( 1) C 3 - C 8 /274. BD*( 1) C 8 - H 9 1.20 1.18 0.034 8. BD ( 2) C 3 - C 8 / 74. RY*( 2) O 2 0.71 1.30 0.030 8. BD ( 2) C 3 - C 8 / 95. RY*( 3) C 4 1.53 0.94 0.037 8. BD ( 2) C 3 - C 8 /126. RY*( 4) C 7 1.69 1.07 0.042 8. BD ( 2) C 3 - C 8 /135. RY*( 3) C 8 0.51 1.18 0.024 8. BD ( 2) C 3 - C 8 /263. BD*( 2) C 3 - C 8 0.89 0.28 0.014 8. BD ( 2) C 3 - C 8 /265. BD*( 2) C 4 - C 5 15.45 0.29 0.061 8. BD ( 2) C 3 - C 8 /270. BD*( 2) C 6 - C 7 24.00 0.29 0.075 9. BD ( 1) C 4 - C 5 / 83. RY*( 1) C 3 1.97 1.66 0.051 9. BD ( 1) C 4 - C 5 /114. RY*( 2) C 6 2.23 2.01 0.060 9. BD ( 1) C 4 - C 5 /260. BD*( 1) O 2 - C 3 3.49 1.08 0.055 9. BD ( 1) C 4 - C 5 /261. BD*( 1) C 3 - C 4 2.50 1.26 0.050 9. BD ( 1) C 4 - C 5 /266. BD*( 1) C 4 - H 28 1.46 1.18 0.037 9. BD ( 1) C 4 - C 5 /267. BD*( 1) C 5 - C 6 2.87 1.26 0.054 9. BD ( 1) C 4 - C 5 /268. BD*( 1) C 5 - H 27 1.20 1.17 0.034 9. BD ( 1) C 4 - C 5 /271. BD*( 1) C 6 - C 11 2.86 1.21 0.052 10. BD ( 2) C 4 - C 5 / 88. RY*( 6) C 3 0.85 0.92 0.027 10. BD ( 2) C 4 - C 5 /263. BD*( 2) C 3 - C 8 21.55 0.28 0.071 10. BD ( 2) C 4 - C 5 /270. BD*( 2) C 6 - C 7 15.21 0.29 0.061 11. BD ( 1) C 4 - H 28 /103. RY*( 1) C 5 1.07 1.82 0.039 11. BD ( 1) C 4 - H 28 /260. BD*( 1) O 2 - C 3 0.93 0.90 0.026 11. BD ( 1) C 4 - H 28 /261. BD*( 1) C 3 - C 4 0.70 1.08 0.024 11. BD ( 1) C 4 - H 28 /262. BD*( 1) C 3 - C 8 4.13 1.07 0.060 11. BD ( 1) C 4 - H 28 /264. BD*( 1) C 4 - C 5 1.22 1.12 0.033 11. BD ( 1) C 4 - H 28 /267. BD*( 1) C 5 - C 6 4.00 1.07 0.059 12. BD ( 1) C 5 - C 6 / 94. RY*( 2) C 4 2.25 1.46 0.051 12. BD ( 1) C 5 - C 6 /124. RY*( 2) C 7 0.80 1.55 0.032 12. BD ( 1) C 5 - C 6 /145. RY*( 1) C 11 1.45 1.89 0.047 12. BD ( 1) C 5 - C 6 /264. BD*( 1) C 4 - C 5 2.57 1.28 0.051 12. BD ( 1) C 5 - C 6 /266. BD*( 1) C 4 - H 28 2.33 1.15 0.046 12. BD ( 1) C 5 - C 6 /268. BD*( 1) C 5 - H 27 0.98 1.14 0.030 12. BD ( 1) C 5 - C 6 /269. BD*( 1) C 6 - C 7 3.19 1.25 0.056 12. BD ( 1) C 5 - C 6 /271. BD*( 1) C 6 - C 11 2.30 1.18 0.047 12. BD ( 1) C 5 - C 6 /273. BD*( 1) C 7 - H 10 2.26 1.18 0.046 12. BD ( 1) C 5 - C 6 /275. BD*( 1) C 11 - C 12 2.64 1.30 0.052 13. BD ( 1) C 5 - H 27 / 93. RY*( 1) C 4 1.02 1.74 0.038 13. BD ( 1) C 5 - H 27 /113. RY*( 1) C 6 0.67 1.75 0.031 13. BD ( 1) C 5 - H 27 /114. RY*( 2) C 6 0.80 1.83 0.034 13. BD ( 1) C 5 - H 27 /261. BD*( 1) C 3 - C 4 3.91 1.08 0.058 13. BD ( 1) C 5 - H 27 /264. BD*( 1) C 4 - C 5 0.97 1.12 0.030 13. BD ( 1) C 5 - H 27 /267. BD*( 1) C 5 - C 6 0.73 1.08 0.025 13. BD ( 1) C 5 - H 27 /269. BD*( 1) C 6 - C 7 3.80 1.09 0.058 14. BD ( 1) C 6 - C 7 /133. RY*( 1) C 8 1.03 1.97 0.040 14. BD ( 1) C 6 - C 7 /134. RY*( 2) C 8 1.12 1.52 0.037 14. BD ( 1) C 6 - C 7 /145. RY*( 1) C 11 0.72 1.90 0.033 14. BD ( 1) C 6 - C 7 /267. BD*( 1) C 5 - C 6 3.31 1.24 0.057 14. BD ( 1) C 6 - C 7 /268. BD*( 1) C 5 - H 27 2.10 1.15 0.044 14. BD ( 1) C 6 - C 7 /271. BD*( 1) C 6 - C 11 2.90 1.19 0.053 14. BD ( 1) C 6 - C 7 /272. BD*( 1) C 7 - C 8 2.56 1.28 0.051 14. BD ( 1) C 6 - C 7 /273. BD*( 1) C 7 - H 10 1.21 1.18 0.034 14. BD ( 1) C 6 - C 7 /274. BD*( 1) C 8 - H 9 2.08 1.16 0.044 14. BD ( 1) C 6 - C 7 /277. BD*( 1) C 11 - H 26 1.01 1.14 0.030 15. BD ( 2) C 6 - C 7 /105. RY*( 3) C 5 0.58 2.15 0.035 15. BD ( 2) C 6 - C 7 /106. RY*( 4) C 5 0.85 0.97 0.028 15. BD ( 2) C 6 - C 7 /135. RY*( 3) C 8 1.50 1.16 0.041 15. BD ( 2) C 6 - C 7 /147. RY*( 3) C 11 0.71 2.03 0.038 15. BD ( 2) C 6 - C 7 /263. BD*( 2) C 3 - C 8 17.97 0.27 0.062 15. BD ( 2) C 6 - C 7 /265. BD*( 2) C 4 - C 5 20.89 0.28 0.070 15. BD ( 2) C 6 - C 7 /270. BD*( 2) C 6 - C 7 0.62 0.28 0.012 15. BD ( 2) C 6 - C 7 /276. BD*( 2) C 11 - C 12 18.12 0.28 0.067 16. BD ( 1) C 6 - C 11 /103. RY*( 1) C 5 1.46 1.97 0.048 16. BD ( 1) C 6 - C 11 /123. RY*( 1) C 7 1.03 1.98 0.040 16. BD ( 1) C 6 - C 11 /155. RY*( 1) C 12 2.25 1.90 0.059 16. BD ( 1) C 6 - C 11 /264. BD*( 1) C 4 - C 5 1.93 1.27 0.044 16. BD ( 1) C 6 - C 11 /267. BD*( 1) C 5 - C 6 2.22 1.22 0.047 16. BD ( 1) C 6 - C 11 /269. BD*( 1) C 6 - C 7 3.00 1.24 0.054 16. BD ( 1) C 6 - C 11 /272. BD*( 1) C 7 - C 8 1.86 1.26 0.043 16. BD ( 1) C 6 - C 11 /275. BD*( 1) C 11 - C 12 3.65 1.29 0.061 16. BD ( 1) C 6 - C 11 /277. BD*( 1) C 11 - H 26 0.68 1.12 0.025 16. BD ( 1) C 6 - C 11 /278. BD*( 1) C 12 - C 13 2.89 1.13 0.051 17. BD ( 1) C 7 - C 8 / 84. RY*( 2) C 3 1.84 1.92 0.053 17. BD ( 1) C 7 - C 8 /113. RY*( 1) C 6 2.51 1.92 0.062 17. BD ( 1) C 7 - C 8 /260. BD*( 1) O 2 - C 3 4.65 1.07 0.063 17. BD ( 1) C 7 - C 8 /262. BD*( 1) C 3 - C 8 2.94 1.25 0.054 17. BD ( 1) C 7 - C 8 /269. BD*( 1) C 6 - C 7 2.91 1.26 0.054 17. BD ( 1) C 7 - C 8 /271. BD*( 1) C 6 - C 11 3.56 1.20 0.058 17. BD ( 1) C 7 - C 8 /273. BD*( 1) C 7 - H 10 1.22 1.19 0.034 17. BD ( 1) C 7 - C 8 /274. BD*( 1) C 8 - H 9 1.41 1.16 0.036 18. BD ( 1) C 7 - H 10 /113. RY*( 1) C 6 0.66 1.75 0.030 18. BD ( 1) C 7 - H 10 /114. RY*( 2) C 6 0.98 1.82 0.038 18. BD ( 1) C 7 - H 10 /133. RY*( 1) C 8 1.20 1.80 0.042 18. BD ( 1) C 7 - H 10 /262. BD*( 1) C 3 - C 8 4.16 1.07 0.060 18. BD ( 1) C 7 - H 10 /267. BD*( 1) C 5 - C 6 3.99 1.07 0.058 18. BD ( 1) C 7 - H 10 /269. BD*( 1) C 6 - C 7 1.06 1.09 0.030 18. BD ( 1) C 7 - H 10 /272. BD*( 1) C 7 - C 8 1.00 1.11 0.030 19. BD ( 1) C 8 - H 9 / 83. RY*( 1) C 3 0.84 1.48 0.032 19. BD ( 1) C 8 - H 9 /123. RY*( 1) C 7 1.32 1.83 0.044 19. BD ( 1) C 8 - H 9 /261. BD*( 1) C 3 - C 4 3.81 1.08 0.057 19. BD ( 1) C 8 - H 9 /262. BD*( 1) C 3 - C 8 0.81 1.08 0.026 19. BD ( 1) C 8 - H 9 /269. BD*( 1) C 6 - C 7 4.00 1.10 0.059 19. BD ( 1) C 8 - H 9 /272. BD*( 1) C 7 - C 8 1.15 1.12 0.032 20. BD ( 1) C 11 - C 12 /113. RY*( 1) C 6 0.91 1.96 0.038 20. BD ( 1) C 11 - C 12 /114. RY*( 2) C 6 1.55 2.04 0.050 20. BD ( 1) C 11 - C 12 /165. RY*( 1) C 13 0.88 1.87 0.036 20. BD ( 1) C 11 - C 12 /166. RY*( 2) C 13 0.78 2.02 0.036 20. BD ( 1) C 11 - C 12 /231. RY*( 2) C 24 0.96 1.65 0.036 20. BD ( 1) C 11 - C 12 /267. BD*( 1) C 5 - C 6 1.32 1.29 0.037 20. BD ( 1) C 11 - C 12 /271. BD*( 1) C 6 - C 11 3.35 1.24 0.058 20. BD ( 1) C 11 - C 12 /277. BD*( 1) C 11 - H 26 1.25 1.19 0.034 20. BD ( 1) C 11 - C 12 /278. BD*( 1) C 12 - C 13 3.80 1.20 0.060 20. BD ( 1) C 11 - C 12 /279. BD*( 1) C 12 - C 24 3.70 1.25 0.061 20. BD ( 1) C 11 - C 12 /280. BD*( 1) C 13 - C 14 1.52 1.31 0.040 20. BD ( 1) C 11 - C 12 /294. BD*( 1) C 24 - N 25 4.51 1.62 0.077 20. BD ( 1) C 11 - C 12 /295. BD*( 2) C 24 - N 25 1.17 0.84 0.028 21. BD ( 2) C 11 - C 12 /115. RY*( 3) C 6 0.85 1.43 0.033 21. BD ( 2) C 11 - C 12 /167. RY*( 3) C 13 1.01 1.39 0.035 21. BD ( 2) C 11 - C 12 /232. RY*( 3) C 24 0.79 2.23 0.039 21. BD ( 2) C 11 - C 12 /270. BD*( 2) C 6 - C 7 10.28 0.31 0.053 21. BD ( 2) C 11 - C 12 /276. BD*( 2) C 11 - C 12 0.70 0.31 0.013 21. BD ( 2) C 11 - C 12 /280. BD*( 1) C 13 - C 14 0.72 0.84 0.023 21. BD ( 2) C 11 - C 12 /281. BD*( 2) C 13 - C 14 10.54 0.31 0.054 21. BD ( 2) C 11 - C 12 /282. BD*( 1) C 13 - C 18 0.57 0.84 0.020 21. BD ( 2) C 11 - C 12 /296. BD*( 3) C 24 - N 25 19.17 0.38 0.078 22. BD ( 1) C 11 - H 26 /113. RY*( 1) C 6 1.31 1.75 0.043 22. BD ( 1) C 11 - H 26 /156. RY*( 2) C 12 1.29 1.62 0.041 22. BD ( 1) C 11 - H 26 /269. BD*( 1) C 6 - C 7 4.97 1.09 0.066 22. BD ( 1) C 11 - H 26 /275. BD*( 1) C 11 - C 12 1.32 1.14 0.035 22. BD ( 1) C 11 - H 26 /279. BD*( 1) C 12 - C 24 6.92 1.03 0.076 23. BD ( 1) C 12 - C 13 /145. RY*( 1) C 11 1.69 1.86 0.050 23. BD ( 1) C 12 - C 13 /175. RY*( 1) C 14 1.23 1.93 0.044 23. BD ( 1) C 12 - C 13 /215. RY*( 1) C 18 1.19 1.92 0.043 23. BD ( 1) C 12 - C 13 /230. RY*( 1) C 24 0.59 1.33 0.025 23. BD ( 1) C 12 - C 13 /231. RY*( 2) C 24 1.00 1.56 0.036 23. BD ( 1) C 12 - C 13 /271. BD*( 1) C 6 - C 11 3.74 1.15 0.059 23. BD ( 1) C 12 - C 13 /275. BD*( 1) C 11 - C 12 3.91 1.27 0.063 23. BD ( 1) C 12 - C 13 /279. BD*( 1) C 12 - C 24 1.62 1.16 0.039 23. BD ( 1) C 12 - C 13 /280. BD*( 1) C 13 - C 14 2.08 1.22 0.045 23. BD ( 1) C 12 - C 13 /282. BD*( 1) C 13 - C 18 2.02 1.21 0.044 23. BD ( 1) C 12 - C 13 /283. BD*( 1) C 14 - C 15 1.91 1.24 0.044 23. BD ( 1) C 12 - C 13 /290. BD*( 1) C 17 - C 18 1.86 1.23 0.043 23. BD ( 1) C 12 - C 13 /294. BD*( 1) C 24 - N 25 4.25 1.53 0.073 23. BD ( 1) C 12 - C 13 /295. BD*( 2) C 24 - N 25 2.64 0.75 0.040 24. BD ( 1) C 12 - C 24 /145. RY*( 1) C 11 0.58 1.93 0.030 24. BD ( 1) C 12 - C 24 /146. RY*( 2) C 11 1.18 1.68 0.040 24. BD ( 1) C 12 - C 24 /165. RY*( 1) C 13 1.37 1.86 0.045 24. BD ( 1) C 12 - C 24 /240. RY*( 1) N 25 2.77 2.40 0.073 24. BD ( 1) C 12 - C 24 /275. BD*( 1) C 11 - C 12 3.04 1.35 0.057 24. BD ( 1) C 12 - C 24 /277. BD*( 1) C 11 - H 26 2.11 1.17 0.044 24. BD ( 1) C 12 - C 24 /278. BD*( 1) C 12 - C 13 1.35 1.18 0.036 24. BD ( 1) C 12 - C 24 /282. BD*( 1) C 13 - C 18 2.19 1.29 0.047 24. BD ( 1) C 12 - C 24 /294. BD*( 1) C 24 - N 25 5.62 1.61 0.085 25. BD ( 1) C 13 - C 14 /155. RY*( 1) C 12 1.17 1.91 0.042 25. BD ( 1) C 13 - C 14 /185. RY*( 1) C 15 0.80 1.96 0.036 25. BD ( 1) C 13 - C 14 /186. RY*( 2) C 15 1.51 1.40 0.041 25. BD ( 1) C 13 - C 14 /216. RY*( 2) C 18 0.62 1.48 0.027 25. BD ( 1) C 13 - C 14 /275. BD*( 1) C 11 - C 12 1.93 1.31 0.045 25. BD ( 1) C 13 - C 14 /278. BD*( 1) C 12 - C 13 2.28 1.15 0.046 25. BD ( 1) C 13 - C 14 /282. BD*( 1) C 13 - C 18 3.72 1.25 0.061 25. BD ( 1) C 13 - C 14 /283. BD*( 1) C 14 - C 15 2.63 1.27 0.052 25. BD ( 1) C 13 - C 14 /284. BD*( 1) C 14 - H 23 1.13 1.17 0.032 25. BD ( 1) C 13 - C 14 /287. BD*( 1) C 15 - H 22 2.06 1.16 0.044 25. BD ( 1) C 13 - C 14 /293. BD*( 1) C 18 - H 19 2.22 1.15 0.045 26. BD ( 2) C 13 - C 14 /188. RY*( 4) C 15 1.44 0.98 0.037 26. BD ( 2) C 13 - C 14 /217. RY*( 3) C 18 0.66 2.07 0.036 26. BD ( 2) C 13 - C 14 /218. RY*( 4) C 18 0.60 1.07 0.025 26. BD ( 2) C 13 - C 14 /276. BD*( 2) C 11 - C 12 11.31 0.28 0.052 26. BD ( 2) C 13 - C 14 /279. BD*( 1) C 12 - C 24 0.55 0.76 0.020 26. BD ( 2) C 13 - C 14 /286. BD*( 2) C 15 - C 16 20.34 0.28 0.068 26. BD ( 2) C 13 - C 14 /291. BD*( 2) C 17 - C 18 19.48 0.28 0.067 27. BD ( 1) C 13 - C 18 /155. RY*( 1) C 12 0.76 1.92 0.034 27. BD ( 1) C 13 - C 18 /156. RY*( 2) C 12 0.51 1.79 0.027 27. BD ( 1) C 13 - C 18 /176. RY*( 2) C 14 0.67 1.51 0.029 27. BD ( 1) C 13 - C 18 /205. RY*( 1) C 17 0.82 1.96 0.036 27. BD ( 1) C 13 - C 18 /206. RY*( 2) C 17 1.48 1.40 0.041 27. BD ( 1) C 13 - C 18 /278. BD*( 1) C 12 - C 13 2.50 1.15 0.048 27. BD ( 1) C 13 - C 18 /279. BD*( 1) C 12 - C 24 1.58 1.20 0.039 27. BD ( 1) C 13 - C 18 /280. BD*( 1) C 13 - C 14 3.60 1.26 0.060 27. BD ( 1) C 13 - C 18 /284. BD*( 1) C 14 - H 23 2.12 1.17 0.045 27. BD ( 1) C 13 - C 18 /290. BD*( 1) C 17 - C 18 2.66 1.27 0.052 27. BD ( 1) C 13 - C 18 /292. BD*( 1) C 17 - H 20 2.06 1.16 0.044 27. BD ( 1) C 13 - C 18 /293. BD*( 1) C 18 - H 19 1.13 1.16 0.032 28. BD ( 1) C 14 - C 15 /166. RY*( 2) C 13 1.95 1.97 0.056 28. BD ( 1) C 14 - C 15 /195. RY*( 1) C 16 0.66 1.97 0.032 28. BD ( 1) C 14 - C 15 /196. RY*( 2) C 16 1.39 1.39 0.039 28. BD ( 1) C 14 - C 15 /278. BD*( 1) C 12 - C 13 3.43 1.15 0.056 28. BD ( 1) C 14 - C 15 /280. BD*( 1) C 13 - C 14 3.03 1.26 0.055 28. BD ( 1) C 14 - C 15 /284. BD*( 1) C 14 - H 23 1.29 1.17 0.035 28. BD ( 1) C 14 - C 15 /285. BD*( 1) C 15 - C 16 2.53 1.27 0.051 28. BD ( 1) C 14 - C 15 /287. BD*( 1) C 15 - H 22 1.11 1.17 0.032 28. BD ( 1) C 14 - C 15 /289. BD*( 1) C 16 - H 21 2.31 1.17 0.046 29. BD ( 1) C 14 - H 23 /166. RY*( 2) C 13 1.07 1.80 0.039 29. BD ( 1) C 14 - H 23 /185. RY*( 1) C 15 1.18 1.79 0.041 29. BD ( 1) C 14 - H 23 /280. BD*( 1) C 13 - C 14 0.96 1.08 0.029 29. BD ( 1) C 14 - H 23 /282. BD*( 1) C 13 - C 18 4.07 1.08 0.059 29. BD ( 1) C 14 - H 23 /283. BD*( 1) C 14 - C 15 0.92 1.10 0.029 29. BD ( 1) C 14 - H 23 /285. BD*( 1) C 15 - C 16 3.60 1.10 0.056 30. BD ( 1) C 15 - C 16 /175. RY*( 1) C 14 0.81 1.97 0.036 30. BD ( 1) C 15 - C 16 /176. RY*( 2) C 14 1.28 1.51 0.039 30. BD ( 1) C 15 - C 16 /205. RY*( 1) C 17 0.68 1.96 0.033 30. BD ( 1) C 15 - C 16 /206. RY*( 2) C 17 1.45 1.40 0.040 30. BD ( 1) C 15 - C 16 /283. BD*( 1) C 14 - C 15 2.56 1.28 0.051 30. BD ( 1) C 15 - C 16 /284. BD*( 1) C 14 - H 23 2.26 1.17 0.046 30. BD ( 1) C 15 - C 16 /287. BD*( 1) C 15 - H 22 1.13 1.17 0.033 30. BD ( 1) C 15 - C 16 /288. BD*( 1) C 16 - C 17 2.42 1.27 0.050 30. BD ( 1) C 15 - C 16 /289. BD*( 1) C 16 - H 21 1.13 1.16 0.032 30. BD ( 1) C 15 - C 16 /292. BD*( 1) C 17 - H 20 2.38 1.16 0.047 31. BD ( 2) C 15 - C 16 /178. RY*( 4) C 14 1.44 1.40 0.044 31. BD ( 2) C 15 - C 16 /208. RY*( 4) C 17 1.51 1.03 0.039 31. BD ( 2) C 15 - C 16 /281. BD*( 2) C 13 - C 14 20.65 0.28 0.068 31. BD ( 2) C 15 - C 16 /291. BD*( 2) C 17 - C 18 20.53 0.28 0.068 32. BD ( 1) C 15 - H 22 /175. RY*( 1) C 14 1.08 1.80 0.039 32. BD ( 1) C 15 - H 22 /195. RY*( 1) C 16 1.10 1.80 0.040 32. BD ( 1) C 15 - H 22 /280. BD*( 1) C 13 - C 14 3.93 1.09 0.058 32. BD ( 1) C 15 - H 22 /283. BD*( 1) C 14 - C 15 0.85 1.11 0.027 32. BD ( 1) C 15 - H 22 /285. BD*( 1) C 15 - C 16 0.77 1.10 0.026 32. BD ( 1) C 15 - H 22 /288. BD*( 1) C 16 - C 17 3.50 1.10 0.055 33. BD ( 1) C 16 - C 17 /185. RY*( 1) C 15 0.70 1.96 0.033 33. BD ( 1) C 16 - C 17 /186. RY*( 2) C 15 1.44 1.40 0.040 33. BD ( 1) C 16 - C 17 /215. RY*( 1) C 18 0.77 1.97 0.035 33. BD ( 1) C 16 - C 17 /216. RY*( 2) C 18 1.30 1.48 0.039 33. BD ( 1) C 16 - C 17 /285. BD*( 1) C 15 - C 16 2.42 1.27 0.050 33. BD ( 1) C 16 - C 17 /287. BD*( 1) C 15 - H 22 2.36 1.17 0.047 33. BD ( 1) C 16 - C 17 /289. BD*( 1) C 16 - H 21 1.11 1.16 0.032 33. BD ( 1) C 16 - C 17 /290. BD*( 1) C 17 - C 18 2.60 1.28 0.051 33. BD ( 1) C 16 - C 17 /292. BD*( 1) C 17 - H 20 1.13 1.16 0.032 33. BD ( 1) C 16 - C 17 /293. BD*( 1) C 18 - H 19 2.32 1.16 0.046 34. BD ( 1) C 16 - H 21 /185. RY*( 1) C 15 1.12 1.79 0.040 34. BD ( 1) C 16 - H 21 /205. RY*( 1) C 17 1.11 1.79 0.040 34. BD ( 1) C 16 - H 21 /283. BD*( 1) C 14 - C 15 3.53 1.11 0.056 34. BD ( 1) C 16 - H 21 /285. BD*( 1) C 15 - C 16 0.80 1.10 0.027 34. BD ( 1) C 16 - H 21 /288. BD*( 1) C 16 - C 17 0.78 1.10 0.026 34. BD ( 1) C 16 - H 21 /290. BD*( 1) C 17 - C 18 3.54 1.11 0.056 35. BD ( 1) C 17 - C 18 /165. RY*( 1) C 13 2.25 1.83 0.057 35. BD ( 1) C 17 - C 18 /195. RY*( 1) C 16 0.68 1.97 0.033 35. BD ( 1) C 17 - C 18 /196. RY*( 2) C 16 1.37 1.40 0.039 35. BD ( 1) C 17 - C 18 /278. BD*( 1) C 12 - C 13 3.42 1.15 0.056 35. BD ( 1) C 17 - C 18 /282. BD*( 1) C 13 - C 18 3.13 1.26 0.056 35. BD ( 1) C 17 - C 18 /288. BD*( 1) C 16 - C 17 2.55 1.27 0.051 35. BD ( 1) C 17 - C 18 /289. BD*( 1) C 16 - H 21 2.27 1.17 0.046 35. BD ( 1) C 17 - C 18 /292. BD*( 1) C 17 - H 20 1.11 1.17 0.032 35. BD ( 1) C 17 - C 18 /293. BD*( 1) C 18 - H 19 1.28 1.16 0.035 36. BD ( 2) C 17 - C 18 /198. RY*( 4) C 16 1.62 1.04 0.040 36. BD ( 2) C 17 - C 18 /281. BD*( 2) C 13 - C 14 19.58 0.28 0.067 36. BD ( 2) C 17 - C 18 /286. BD*( 2) C 15 - C 16 19.47 0.28 0.067 37. BD ( 1) C 17 - H 20 /195. RY*( 1) C 16 1.11 1.80 0.040 37. BD ( 1) C 17 - H 20 /215. RY*( 1) C 18 1.07 1.80 0.039 37. BD ( 1) C 17 - H 20 /282. BD*( 1) C 13 - C 18 3.96 1.09 0.059 37. BD ( 1) C 17 - H 20 /285. BD*( 1) C 15 - C 16 3.45 1.10 0.055 37. BD ( 1) C 17 - H 20 /288. BD*( 1) C 16 - C 17 0.76 1.10 0.026 37. BD ( 1) C 17 - H 20 /290. BD*( 1) C 17 - C 18 0.85 1.11 0.027 38. BD ( 1) C 18 - H 19 /166. RY*( 2) C 13 1.34 1.81 0.044 38. BD ( 1) C 18 - H 19 /205. RY*( 1) C 17 1.17 1.79 0.041 38. BD ( 1) C 18 - H 19 /280. BD*( 1) C 13 - C 14 3.91 1.09 0.058 38. BD ( 1) C 18 - H 19 /282. BD*( 1) C 13 - C 18 0.95 1.09 0.029 38. BD ( 1) C 18 - H 19 /288. BD*( 1) C 16 - C 17 3.57 1.10 0.056 38. BD ( 1) C 18 - H 19 /290. BD*( 1) C 17 - C 18 0.89 1.11 0.028 39. BD ( 1) C 24 - N 25 /155. RY*( 1) C 12 0.77 2.27 0.037 39. BD ( 1) C 24 - N 25 /158. RY*( 4) C 12 0.57 2.55 0.034 39. BD ( 1) C 24 - N 25 /230. RY*( 1) C 24 1.29 1.72 0.042 39. BD ( 1) C 24 - N 25 /279. BD*( 1) C 12 - C 24 5.88 1.55 0.086 40. BD ( 2) C 24 - N 25 /273. BD*( 1) C 7 - H 10 1.60 0.83 0.033 40. BD ( 2) C 24 - N 25 /275. BD*( 1) C 11 - C 12 2.62 0.95 0.045 40. BD ( 2) C 24 - N 25 /278. BD*( 1) C 12 - C 13 2.86 0.79 0.043 41. BD ( 3) C 24 - N 25 /276. BD*( 2) C 11 - C 12 8.32 0.37 0.052 42. CR ( 1) C 1 /256. BD*( 1) C 1 - O 2 0.96 10.42 0.089 42. CR ( 1) C 1 /260. BD*( 1) O 2 - C 3 1.00 10.51 0.092 43. CR ( 1) O 2 / 63. RY*( 1) C 1 0.82 20.13 0.115 43. CR ( 1) O 2 / 83. RY*( 1) C 3 1.90 19.93 0.174 43. CR ( 1) O 2 / 89. RY*( 7) C 3 0.53 20.98 0.094 43. CR ( 1) O 2 /262. BD*( 1) C 3 - C 8 0.63 19.53 0.100 44. CR ( 1) C 3 / 94. RY*( 2) C 4 1.57 10.91 0.117 44. CR ( 1) C 3 /134. RY*( 2) C 8 1.08 10.96 0.097 44. CR ( 1) C 3 /256. BD*( 1) C 1 - O 2 1.04 10.40 0.093 44. CR ( 1) C 3 /260. BD*( 1) O 2 - C 3 1.18 10.50 0.100 44. CR ( 1) C 3 /261. BD*( 1) C 3 - C 4 0.82 10.68 0.084 44. CR ( 1) C 3 /262. BD*( 1) C 3 - C 8 0.69 10.68 0.077 44. CR ( 1) C 3 /264. BD*( 1) C 4 - C 5 0.63 10.72 0.073 44. CR ( 1) C 3 /266. BD*( 1) C 4 - H 28 0.59 10.60 0.071 44. CR ( 1) C 3 /272. BD*( 1) C 7 - C 8 0.60 10.72 0.072 44. CR ( 1) C 3 /274. BD*( 1) C 8 - H 9 0.69 10.59 0.077 45. CR ( 1) C 4 / 84. RY*( 2) C 3 1.65 11.27 0.122 45. CR ( 1) C 4 /104. RY*( 2) C 5 1.42 10.84 0.111 45. CR ( 1) C 4 /107. RY*( 5) C 5 0.55 11.15 0.070 45. CR ( 1) C 4 /260. BD*( 1) O 2 - C 3 0.65 10.42 0.074 45. CR ( 1) C 4 /262. BD*( 1) C 3 - C 8 1.04 10.60 0.094 45. CR ( 1) C 4 /267. BD*( 1) C 5 - C 6 0.91 10.60 0.088 45. CR ( 1) C 4 /268. BD*( 1) C 5 - H 27 0.66 10.51 0.075 46. CR ( 1) C 5 / 93. RY*( 1) C 4 0.82 11.27 0.086 46. CR ( 1) C 5 / 94. RY*( 2) C 4 1.03 10.84 0.094 46. CR ( 1) C 5 /113. RY*( 1) C 6 1.99 11.28 0.134 46. CR ( 1) C 5 /261. BD*( 1) C 3 - C 4 0.77 10.61 0.081 46. CR ( 1) C 5 /266. BD*( 1) C 4 - H 28 0.71 10.53 0.077 46. CR ( 1) C 5 /269. BD*( 1) C 6 - C 7 0.77 10.62 0.081 46. CR ( 1) C 5 /271. BD*( 1) C 6 - C 11 0.82 10.56 0.084 47. CR ( 1) C 6 /104. RY*( 2) C 5 1.38 10.85 0.109 47. CR ( 1) C 6 /124. RY*( 2) C 7 1.08 10.93 0.097 47. CR ( 1) C 6 /146. RY*( 2) C 11 1.03 11.02 0.095 47. CR ( 1) C 6 /264. BD*( 1) C 4 - C 5 0.68 10.65 0.076 47. CR ( 1) C 6 /268. BD*( 1) C 5 - H 27 0.58 10.52 0.070 47. CR ( 1) C 6 /272. BD*( 1) C 7 - C 8 0.66 10.65 0.075 47. CR ( 1) C 6 /273. BD*( 1) C 7 - H 10 0.61 10.55 0.072 47. CR ( 1) C 6 /275. BD*( 1) C 11 - C 12 1.11 10.68 0.098 48. CR ( 1) C 7 /114. RY*( 2) C 6 1.75 11.35 0.126 48. CR ( 1) C 7 /134. RY*( 2) C 8 1.59 10.89 0.117 48. CR ( 1) C 7 /144. RY*( 1) H 10 0.59 10.76 0.071 48. CR ( 1) C 7 /262. BD*( 1) C 3 - C 8 0.87 10.60 0.086 48. CR ( 1) C 7 /267. BD*( 1) C 5 - C 6 0.74 10.60 0.080 48. CR ( 1) C 7 /271. BD*( 1) C 6 - C 11 1.07 10.55 0.096 48. CR ( 1) C 7 /274. BD*( 1) C 8 - H 9 0.64 10.52 0.073 49. CR ( 1) C 8 / 83. RY*( 1) C 3 2.20 11.00 0.139 49. CR ( 1) C 8 /124. RY*( 2) C 7 1.72 10.92 0.122 49. CR ( 1) C 8 /260. BD*( 1) O 2 - C 3 0.97 10.42 0.091 49. CR ( 1) C 8 /261. BD*( 1) C 3 - C 4 0.89 10.60 0.087 49. CR ( 1) C 8 /269. BD*( 1) C 6 - C 7 0.89 10.62 0.087 49. CR ( 1) C 8 /273. BD*( 1) C 7 - H 10 0.56 10.55 0.069 50. CR ( 1) C 11 /114. RY*( 2) C 6 0.92 11.37 0.091 50. CR ( 1) C 11 /118. RY*( 6) C 6 0.50 11.31 0.067 50. CR ( 1) C 11 /156. RY*( 2) C 12 0.90 11.17 0.089 50. CR ( 1) C 11 /157. RY*( 3) C 12 0.86 11.16 0.087 50. CR ( 1) C 11 /267. BD*( 1) C 5 - C 6 0.53 10.62 0.068 50. CR ( 1) C 11 /269. BD*( 1) C 6 - C 7 1.03 10.63 0.094 50. CR ( 1) C 11 /275. BD*( 1) C 11 - C 12 0.58 10.69 0.071 50. CR ( 1) C 11 /278. BD*( 1) C 12 - C 13 1.04 10.53 0.094 50. CR ( 1) C 11 /279. BD*( 1) C 12 - C 24 1.23 10.58 0.103 51. CR ( 1) C 12 /146. RY*( 2) C 11 1.46 11.04 0.113 51. CR ( 1) C 12 /166. RY*( 2) C 13 0.86 11.36 0.088 51. CR ( 1) C 12 /230. RY*( 1) C 24 1.31 10.76 0.106 51. CR ( 1) C 12 /271. BD*( 1) C 6 - C 11 1.42 10.58 0.110 51. CR ( 1) C 12 /275. BD*( 1) C 11 - C 12 0.85 10.70 0.086 51. CR ( 1) C 12 /280. BD*( 1) C 13 - C 14 0.61 10.65 0.073 51. CR ( 1) C 12 /282. BD*( 1) C 13 - C 18 0.62 10.65 0.073 51. CR ( 1) C 12 /294. BD*( 1) C 24 - N 25 3.91 10.97 0.185 52. CR ( 1) C 13 /156. RY*( 2) C 12 0.52 11.16 0.068 52. CR ( 1) C 13 /176. RY*( 2) C 14 1.28 10.89 0.105 52. CR ( 1) C 13 /216. RY*( 2) C 18 1.31 10.85 0.106 52. CR ( 1) C 13 /275. BD*( 1) C 11 - C 12 0.77 10.68 0.082 52. CR ( 1) C 13 /283. BD*( 1) C 14 - C 15 0.66 10.65 0.075 52. CR ( 1) C 13 /284. BD*( 1) C 14 - H 23 0.60 10.54 0.071 52. CR ( 1) C 13 /290. BD*( 1) C 17 - C 18 0.66 10.65 0.075 52. CR ( 1) C 13 /293. BD*( 1) C 18 - H 19 0.64 10.53 0.073 53. CR ( 1) C 14 /165. RY*( 1) C 13 2.10 11.18 0.137 53. CR ( 1) C 14 /186. RY*( 2) C 15 1.73 10.76 0.122 53. CR ( 1) C 14 /278. BD*( 1) C 12 - C 13 0.96 10.50 0.090 53. CR ( 1) C 14 /282. BD*( 1) C 13 - C 18 0.86 10.61 0.086 53. CR ( 1) C 14 /285. BD*( 1) C 15 - C 16 0.75 10.63 0.080 53. CR ( 1) C 14 /287. BD*( 1) C 15 - H 22 0.62 10.52 0.072 54. CR ( 1) C 15 /176. RY*( 2) C 14 1.48 10.87 0.113 54. CR ( 1) C 15 /196. RY*( 2) C 16 1.60 10.75 0.117 54. CR ( 1) C 15 /280. BD*( 1) C 13 - C 14 0.84 10.62 0.085 54. CR ( 1) C 15 /284. BD*( 1) C 14 - H 23 0.66 10.53 0.075 54. CR ( 1) C 15 /288. BD*( 1) C 16 - C 17 0.69 10.63 0.077 54. CR ( 1) C 15 /289. BD*( 1) C 16 - H 21 0.67 10.52 0.075 55. CR ( 1) C 16 /186. RY*( 2) C 15 1.54 10.76 0.115 55. CR ( 1) C 16 /206. RY*( 2) C 17 1.50 10.76 0.114 55. CR ( 1) C 16 /283. BD*( 1) C 14 - C 15 0.72 10.64 0.079 55. CR ( 1) C 16 /287. BD*( 1) C 15 - H 22 0.66 10.52 0.075 55. CR ( 1) C 16 /290. BD*( 1) C 17 - C 18 0.73 10.63 0.079 55. CR ( 1) C 16 /292. BD*( 1) C 17 - H 20 0.67 10.52 0.075 56. CR ( 1) C 17 /196. RY*( 2) C 16 1.62 10.75 0.118 56. CR ( 1) C 17 /216. RY*( 2) C 18 1.51 10.84 0.114 56. CR ( 1) C 17 /282. BD*( 1) C 13 - C 18 0.86 10.62 0.086 56. CR ( 1) C 17 /285. BD*( 1) C 15 - C 16 0.68 10.63 0.076 56. CR ( 1) C 17 /289. BD*( 1) C 16 - H 21 0.67 10.52 0.075 56. CR ( 1) C 17 /293. BD*( 1) C 18 - H 19 0.68 10.52 0.076 57. CR ( 1) C 18 /165. RY*( 1) C 13 0.54 11.18 0.069 57. CR ( 1) C 18 /166. RY*( 2) C 13 1.50 11.33 0.116 57. CR ( 1) C 18 /206. RY*( 2) C 17 1.75 10.76 0.123 57. CR ( 1) C 18 /278. BD*( 1) C 12 - C 13 0.99 10.51 0.092 57. CR ( 1) C 18 /280. BD*( 1) C 13 - C 14 0.83 10.62 0.084 57. CR ( 1) C 18 /288. BD*( 1) C 16 - C 17 0.74 10.63 0.080 57. CR ( 1) C 18 /292. BD*( 1) C 17 - H 20 0.63 10.52 0.073 58. CR ( 1) C 24 /155. RY*( 1) C 12 1.31 11.32 0.109 58. CR ( 1) C 24 /240. RY*( 1) N 25 0.91 11.77 0.093 58. CR ( 1) C 24 /242. RY*( 3) N 25 0.69 11.52 0.080 58. CR ( 1) C 24 /275. BD*( 1) C 11 - C 12 0.77 10.71 0.082 58. CR ( 1) C 24 /278. BD*( 1) C 12 - C 13 0.54 10.55 0.068 59. CR ( 1) N 25 /230. RY*( 1) C 24 6.86 14.75 0.285 59. CR ( 1) N 25 /279. BD*( 1) C 12 - C 24 4.58 14.59 0.233 60. LP ( 1) O 2 / 63. RY*( 1) C 1 2.15 1.69 0.054 60. LP ( 1) O 2 / 83. RY*( 1) C 3 2.77 1.50 0.058 60. LP ( 1) O 2 / 84. RY*( 2) C 3 0.89 1.77 0.036 60. LP ( 1) O 2 / 86. RY*( 4) C 3 0.88 2.40 0.041 60. LP ( 1) O 2 /257. BD*( 1) C 1 - H 29 1.83 1.00 0.038 60. LP ( 1) O 2 /258. BD*( 1) C 1 - H 30 1.21 0.97 0.031 60. LP ( 1) O 2 /259. BD*( 1) C 1 - H 31 1.20 0.97 0.031 60. LP ( 1) O 2 /261. BD*( 1) C 3 - C 4 0.70 1.10 0.025 60. LP ( 1) O 2 /262. BD*( 1) C 3 - C 8 7.62 1.10 0.082 61. LP ( 2) O 2 / 65. RY*( 3) C 1 1.45 2.29 0.054 61. LP ( 2) O 2 / 85. RY*( 3) C 3 2.43 2.27 0.069 61. LP ( 2) O 2 /258. BD*( 1) C 1 - H 30 5.26 0.74 0.058 61. LP ( 2) O 2 /259. BD*( 1) C 1 - H 31 5.28 0.74 0.058 61. LP ( 2) O 2 /263. BD*( 2) C 3 - C 8 32.34 0.34 0.099 62. LP ( 1) N 25 /230. RY*( 1) C 24 16.70 1.19 0.126 62. LP ( 1) N 25 /279. BD*( 1) C 12 - C 24 12.56 1.02 0.101 263. BD*( 2) C 3 - C 8 / 88. RY*( 6) C 3 1.11 0.64 0.053 263. BD*( 2) C 3 - C 8 / 95. RY*( 3) C 4 0.71 0.66 0.043 263. BD*( 2) C 3 - C 8 /126. RY*( 4) C 7 0.53 0.79 0.041 263. BD*( 2) C 3 - C 8 /135. RY*( 3) C 8 0.67 0.90 0.049 263. BD*( 2) C 3 - C 8 /136. RY*( 4) C 8 0.96 1.65 0.080 263. BD*( 2) C 3 - C 8 /265. BD*( 2) C 4 - C 5 247.83 0.01 0.081 263. BD*( 2) C 3 - C 8 /270. BD*( 2) C 6 - C 7 308.11 0.01 0.082 265. BD*( 2) C 4 - C 5 / 95. RY*( 3) C 4 1.50 0.65 0.072 265. BD*( 2) C 4 - C 5 /106. RY*( 4) C 5 2.32 0.69 0.093 270. BD*( 2) C 6 - C 7 /117. RY*( 5) C 6 0.53 1.51 0.057 270. BD*( 2) C 6 - C 7 /125. RY*( 3) C 7 0.68 1.81 0.071 270. BD*( 2) C 6 - C 7 /126. RY*( 4) C 7 1.46 0.78 0.068 270. BD*( 2) C 6 - C 7 /135. RY*( 3) C 8 0.70 0.89 0.050 276. BD*( 2) C 11 - C 12 /148. RY*( 4) C 11 1.47 0.78 0.094 276. BD*( 2) C 11 - C 12 /296. BD*( 3) C 24 - N 25 18.50 0.07 0.082 281. BD*( 2) C 13 - C 14 /177. RY*( 3) C 14 1.25 1.46 0.089 286. BD*( 2) C 15 - C 16 /188. RY*( 4) C 15 1.98 0.70 0.082 286. BD*( 2) C 15 - C 16 /197. RY*( 3) C 16 0.58 1.82 0.071 286. BD*( 2) C 15 - C 16 /198. RY*( 4) C 16 1.30 0.75 0.069 291. BD*( 2) C 17 - C 18 /198. RY*( 4) C 16 0.51 0.75 0.044 291. BD*( 2) C 17 - C 18 /208. RY*( 4) C 17 1.49 0.75 0.075 291. BD*( 2) C 17 - C 18 /218. RY*( 4) C 18 2.30 0.79 0.095 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C16H13NO) 1. BD ( 1) C 1 - O 2 1.99298 -0.82445 261(v),83(v),84(v) 2. BD ( 1) C 1 - H 29 1.99103 -0.53471 260(v),73(v) 3. BD ( 1) C 1 - H 30 1.99561 -0.53791 74(v) 4. BD ( 1) C 1 - H 31 1.99561 -0.53798 74(v) 5. BD ( 1) O 2 - C 3 1.99208 -0.91040 64(v),264(v),272(v),262(g) 93(v),257(v),261(g) 6. BD ( 1) C 3 - C 4 1.97463 -0.70004 262(g),256(v),264(g),268(v) 274(v),104(v),266(g),134(v) 73(v),103(v) 7. BD ( 1) C 3 - C 8 1.98121 -0.71058 261(g),272(g),266(v),273(v) 124(v),123(v),274(g),93(v) 94(v) 8. BD ( 2) C 3 - C 8 1.62700 -0.25943 270(v),265(v),126(v),95(v) 263(g),74(v),135(g) 9. BD ( 1) C 4 - C 5 1.97771 -0.70536 260(v),267(g),271(v),261(g) 114(v),83(v),266(g),268(g) 10. BD ( 2) C 4 - C 5 1.71649 -0.25619 263(v),270(v),88(v) 11. BD ( 1) C 4 - H 28 1.97908 -0.52330 262(v),267(v),264(g),103(v) 260(v),261(g) 12. BD ( 1) C 5 - C 6 1.97488 -0.68176 269(g),275(v),264(g),266(v) 271(g),273(v),94(v),145(v) 268(g),124(v) 13. BD ( 1) C 5 - H 27 1.98137 -0.52622 261(v),269(v),93(v),264(g) 114(v),267(g),113(v) 14. BD ( 1) C 6 - C 7 1.97453 -0.68827 267(g),271(g),272(g),268(v) 274(v),273(g),134(v),133(v) 277(v),145(v) 15. BD ( 2) C 6 - C 7 1.61491 -0.24454 265(v),276(v),263(v),135(v) 106(v),147(v),105(v),270(g) 16. BD ( 1) C 6 - C 11 1.97644 -0.67217 275(g),269(g),278(v),155(v) 267(g),264(v),272(v),103(v) 123(v),277(g) 17. BD ( 1) C 7 - C 8 1.97542 -0.69745 260(v),271(v),262(g),269(g) 113(v),84(v),274(g),273(g) 18. BD ( 1) C 7 - H 10 1.97851 -0.52051 262(v),267(v),133(v),269(g) 272(g),114(v),113(v) 19. BD ( 1) C 8 - H 9 1.97850 -0.53047 269(v),261(v),123(v),272(g) 83(v),262(g) 20. BD ( 1) C 11 - C 12 1.97202 -0.73763 294(v),278(g),279(g),271(g) 114(v),280(v),267(v),277(g) 295(v),231(v),113(v),165(v) 166(v) 21. BD ( 2) C 11 - C 12 1.82828 -0.27531 296(v),281(v),270(v),167(v) 115(v),232(v),280(v),276(g) 282(v) 22. BD ( 1) C 11 - H 26 1.97261 -0.52104 279(v),269(v),275(g),113(v) 156(v) 23. BD ( 1) C 12 - C 13 1.96063 -0.64735 294(v),275(g),271(v),295(v) 280(g),282(g),283(v),290(v) 145(v),279(g),175(v),215(v) 231(v),230(v) 24. BD ( 1) C 12 - C 24 1.97851 -0.72362 294(g),275(g),240(v),282(v) 277(v),165(v),278(g),146(v) 145(v) 25. BD ( 1) C 13 - C 14 1.97374 -0.68570 282(g),283(g),278(g),293(v) 287(v),275(v),186(v),155(v) 284(g),185(v),216(v) 26. BD ( 2) C 13 - C 14 1.63303 -0.24329 286(v),291(v),276(v),188(v) 217(v),218(v),279(v) 27. BD ( 1) C 13 - C 18 1.97324 -0.68741 280(g),290(g),278(g),284(v) 292(v),279(v),206(v),293(g) 205(v),155(v),176(v),156(v) 28. BD ( 1) C 14 - C 15 1.97970 -0.68979 278(v),280(g),285(g),289(v) 166(v),196(v),284(g),287(g) 195(v) 29. BD ( 1) C 14 - H 23 1.98047 -0.51621 282(v),285(v),185(v),166(v) 280(g),283(g) 30. BD ( 1) C 15 - C 16 1.98110 -0.68859 283(g),288(g),292(v),284(v) 206(v),176(v),287(g),289(g) 175(v),205(v) 31. BD ( 2) C 15 - C 16 1.65411 -0.24399 281(v),291(v),208(v),178(v) 32. BD ( 1) C 15 - H 22 1.98244 -0.51802 280(v),288(v),195(v),175(v) 283(g),285(g) 33. BD ( 1) C 16 - C 17 1.98086 -0.68873 290(g),285(g),287(v),293(v) 186(v),216(v),292(g),289(g) 215(v),185(v) 34. BD ( 1) C 16 - H 21 1.98310 -0.52042 290(v),283(v),185(v),205(v) 285(g),288(g) 35. BD ( 1) C 17 - C 18 1.97922 -0.69233 278(v),282(g),288(g),289(v) 165(v),196(v),293(g),292(g) 195(v) 36. BD ( 2) C 17 - C 18 1.67830 -0.24770 281(v),286(v),198(v) 37. BD ( 1) C 17 - H 20 1.98239 -0.52021 282(v),285(v),195(v),215(v) 290(g),288(g) 38. BD ( 1) C 18 - H 19 1.98123 -0.52258 280(v),288(v),166(v),205(v) 282(g),290(g) 39. BD ( 1) C 24 - N 25 1.99515 -1.03937 279(g),230(g),155(v),158(v) 40. BD ( 2) C 24 - N 25 1.98335 -0.33213 278(v),275(v),273(r) 41. BD ( 3) C 24 - N 25 1.95908 -0.33085 276(v) 42. CR ( 1) C 1 1.99943 -10.14135 260(v),256(g) 43. CR ( 1) O 2 1.99974 -18.98326 83(v),63(v),262(v),89(v) 44. CR ( 1) C 3 1.99881 -10.12619 94(v),260(g),134(v),256(v) 261(g),262(g),274(v),264(v) 272(v),266(v) 45. CR ( 1) C 4 1.99903 -10.04764 84(v),104(v),262(v),267(v) 268(v),260(v),107(v) 46. CR ( 1) C 5 1.99909 -10.05573 113(v),94(v),271(v),93(v) 269(v),261(v),266(v) 47. CR ( 1) C 6 1.99901 -10.05571 104(v),275(v),124(v),146(v) 264(v),272(v),273(v),268(v) 48. CR ( 1) C 7 1.99908 -10.05108 114(v),134(v),271(v),262(v) 267(v),274(v),144(v) 49. CR ( 1) C 8 1.99903 -10.05198 83(v),124(v),260(v),261(v) 269(v),273(v) 50. CR ( 1) C 11 1.99906 -10.06977 279(v),278(v),269(v),114(v) 156(v),157(v),275(g),267(v) 118(v) 51. CR ( 1) C 12 1.99879 -10.08074 294(v),146(v),271(v),230(v) 166(v),275(g),282(v),280(v) 52. CR ( 1) C 13 1.99899 -10.05913 216(v),176(v),275(v),283(v) 290(v),293(v),284(v),156(v) 279(v) 53. CR ( 1) C 14 1.99905 -10.04380 165(v),186(v),278(v),282(v) 285(v),287(v) 54. CR ( 1) C 15 1.99910 -10.04686 196(v),176(v),280(v),288(v) 289(v),284(v) 55. CR ( 1) C 16 1.99910 -10.04773 186(v),206(v),290(v),283(v) 292(v),287(v) 56. CR ( 1) C 17 1.99910 -10.04828 196(v),216(v),282(v),285(v) 293(v),289(v) 57. CR ( 1) C 18 1.99904 -10.04671 206(v),166(v),278(v),280(v) 288(v),292(v),165(v) 58. CR ( 1) C 24 1.99938 -10.08655 155(v),240(v),275(v),242(v) 278(v) 59. CR ( 1) N 25 1.99963 -14.07148 230(v),279(v) 60. LP ( 1) O 2 1.96374 -0.55055 262(v),83(v),63(v),257(v) 258(v),259(v),84(v),86(v) 261(v) 61. LP ( 2) O 2 1.82629 -0.31619 263(v),259(v),258(v),85(v) 65(v) 62. LP ( 1) N 25 1.96759 -0.50883 230(v),279(v) 63. RY*( 1) C 1 0.00229 1.14424 64. RY*( 2) C 1 0.00160 0.73396 65. RY*( 3) C 1 0.00144 1.97040 66. RY*( 4) C 1 0.00039 1.67969 67. RY*( 5) C 1 0.00025 0.60312 68. RY*( 6) C 1 0.00003 1.99900 69. RY*( 7) C 1 0.00000 1.91536 70. RY*( 8) C 1 0.00000 1.10850 71. RY*( 9) C 1 0.00000 4.06718 72. RY*( 10) C 1 0.00000 2.09159 73. RY*( 1) O 2 0.00283 1.14254 74. RY*( 2) O 2 0.00233 1.04535 75. RY*( 3) O 2 0.00061 1.74757 76. RY*( 4) O 2 0.00025 1.98960 77. RY*( 5) O 2 0.00017 2.09287 78. RY*( 6) O 2 0.00009 2.80708 79. RY*( 7) O 2 0.00004 3.19340 80. RY*( 8) O 2 0.00001 1.91277 81. RY*( 9) O 2 0.00001 2.33117 82. RY*( 10) O 2 0.00001 2.19596 83. RY*( 1) C 3 0.00724 0.95035 84. RY*( 2) C 3 0.00438 1.22097 85. RY*( 3) C 3 0.00233 1.95009 86. RY*( 4) C 3 0.00168 1.84576 87. RY*( 5) C 3 0.00077 1.88665 88. RY*( 6) C 3 0.00045 0.66061 89. RY*( 7) C 3 0.00028 1.99813 90. RY*( 8) C 3 0.00015 1.94843 91. RY*( 9) C 3 0.00008 3.74960 92. RY*( 10) C 3 0.00001 2.50778 93. RY*( 1) C 4 0.00480 1.21853 94. RY*( 2) C 4 0.00334 0.78058 95. RY*( 3) C 4 0.00062 0.67866 96. RY*( 4) C 4 0.00050 1.89987 97. RY*( 5) C 4 0.00047 1.15986 98. RY*( 6) C 4 0.00010 2.34552 99. RY*( 7) C 4 0.00004 3.87596 100. RY*( 8) C 4 0.00003 1.79979 101. RY*( 9) C 4 0.00002 2.29657 102. RY*( 10) C 4 0.00002 2.53271 103. RY*( 1) C 5 0.00484 1.29513 104. RY*( 2) C 5 0.00261 0.79582 105. RY*( 3) C 5 0.00078 1.90069 106. RY*( 4) C 5 0.00037 0.72203 107. RY*( 5) C 5 0.00029 1.10310 108. RY*( 6) C 5 0.00009 2.45686 109. RY*( 7) C 5 0.00005 3.17603 110. RY*( 8) C 5 0.00002 1.82221 111. RY*( 9) C 5 0.00002 2.45213 112. RY*( 10) C 5 0.00001 2.89653 113. RY*( 1) C 6 0.00576 1.22547 114. RY*( 2) C 6 0.00488 1.30108 115. RY*( 3) C 6 0.00077 1.15964 116. RY*( 4) C 6 0.00058 1.83046 117. RY*( 5) C 6 0.00041 1.54581 118. RY*( 6) C 6 0.00037 1.24086 119. RY*( 7) C 6 0.00015 2.48976 120. RY*( 8) C 6 0.00007 2.66363 121. RY*( 9) C 6 0.00005 3.26131 122. RY*( 10) C 6 0.00001 2.71716 123. RY*( 1) C 7 0.00468 1.30295 124. RY*( 2) C 7 0.00257 0.87003 125. RY*( 3) C 7 0.00076 1.84144 126. RY*( 4) C 7 0.00045 0.80928 127. RY*( 5) C 7 0.00036 1.16005 128. RY*( 6) C 7 0.00008 2.42480 129. RY*( 7) C 7 0.00004 3.70057 130. RY*( 8) C 7 0.00004 2.28786 131. RY*( 9) C 7 0.00002 1.82093 132. RY*( 10) C 7 0.00001 2.57191 133. RY*( 1) C 8 0.00389 1.27713 134. RY*( 2) C 8 0.00273 0.83669 135. RY*( 3) C 8 0.00063 0.91949 136. RY*( 4) C 8 0.00053 1.67423 137. RY*( 5) C 8 0.00038 1.18573 138. RY*( 6) C 8 0.00008 2.37055 139. RY*( 7) C 8 0.00004 3.68711 140. RY*( 8) C 8 0.00004 2.22272 141. RY*( 9) C 8 0.00003 1.81657 142. RY*( 10) C 8 0.00001 2.73890 143. RY*( 1) H 9 0.00085 0.62119 144. RY*( 1) H 10 0.00189 0.70935 145. RY*( 1) C 11 0.00580 1.20851 146. RY*( 2) C 11 0.00277 0.95988 147. RY*( 3) C 11 0.00085 1.78414 148. RY*( 4) C 11 0.00053 0.81869 149. RY*( 5) C 11 0.00039 1.22986 150. RY*( 6) C 11 0.00008 2.23656 151. RY*( 7) C 11 0.00005 3.69538 152. RY*( 8) C 11 0.00004 2.39342 153. RY*( 9) C 11 0.00002 1.85381 154. RY*( 10) C 11 0.00002 2.58116 155. RY*( 1) C 12 0.00572 1.22848 156. RY*( 2) C 12 0.00277 1.10026 157. RY*( 3) C 12 0.00128 1.08964 158. RY*( 4) C 12 0.00084 1.50581 159. RY*( 5) C 12 0.00049 1.85583 160. RY*( 6) C 12 0.00028 1.90397 161. RY*( 7) C 12 0.00022 2.15574 162. RY*( 8) C 12 0.00010 2.67654 163. RY*( 9) C 12 0.00006 3.29825 164. RY*( 10) C 12 0.00002 2.45987 165. RY*( 1) C 13 0.00553 1.13360 166. RY*( 2) C 13 0.00500 1.28280 167. RY*( 3) C 13 0.00114 1.11165 168. RY*( 4) C 13 0.00068 1.91147 169. RY*( 5) C 13 0.00041 1.08472 170. RY*( 6) C 13 0.00036 1.68917 171. RY*( 7) C 13 0.00012 2.38421 172. RY*( 8) C 13 0.00009 2.82180 173. RY*( 9) C 13 0.00006 3.27075 174. RY*( 10) C 13 0.00001 2.73799 175. RY*( 1) C 14 0.00458 1.28466 176. RY*( 2) C 14 0.00229 0.82591 177. RY*( 3) C 14 0.00070 1.49746 178. RY*( 4) C 14 0.00046 1.15498 179. RY*( 5) C 14 0.00028 1.11055 180. RY*( 6) C 14 0.00009 2.40096 181. RY*( 7) C 14 0.00004 3.24391 182. RY*( 8) C 14 0.00003 2.42675 183. RY*( 9) C 14 0.00001 2.60994 184. RY*( 10) C 14 0.00001 2.14357 185. RY*( 1) C 15 0.00494 1.27106 186. RY*( 2) C 15 0.00292 0.71209 187. RY*( 3) C 15 0.00064 1.94037 188. RY*( 4) C 15 0.00038 0.73723 189. RY*( 5) C 15 0.00026 1.16488 190. RY*( 6) C 15 0.00010 2.36008 191. RY*( 7) C 15 0.00005 3.36367 192. RY*( 8) C 15 0.00001 1.95846 193. RY*( 9) C 15 0.00001 2.17527 194. RY*( 10) C 15 0.00001 2.75879 195. RY*( 1) C 16 0.00471 1.27754 196. RY*( 2) C 16 0.00268 0.70312 197. RY*( 3) C 16 0.00060 1.85833 198. RY*( 4) C 16 0.00051 0.78916 199. RY*( 5) C 16 0.00021 1.13507 200. RY*( 6) C 16 0.00010 2.36457 201. RY*( 7) C 16 0.00005 3.40758 202. RY*( 8) C 16 0.00000 2.95857 203. RY*( 9) C 16 0.00001 2.11019 204. RY*( 10) C 16 0.00000 1.80061 205. RY*( 1) C 17 0.00491 1.26786 206. RY*( 2) C 17 0.00291 0.70932 207. RY*( 3) C 17 0.00066 1.89752 208. RY*( 4) C 17 0.00040 0.78619 209. RY*( 5) C 17 0.00027 1.12747 210. RY*( 6) C 17 0.00010 2.35711 211. RY*( 7) C 17 0.00005 3.41071 212. RY*( 8) C 17 0.00000 1.93578 213. RY*( 9) C 17 0.00001 2.19366 214. RY*( 10) C 17 0.00001 2.73436 215. RY*( 1) C 18 0.00456 1.27691 216. RY*( 2) C 18 0.00254 0.79345 217. RY*( 3) C 18 0.00062 1.83151 218. RY*( 4) C 18 0.00048 0.82701 219. RY*( 5) C 18 0.00029 1.10098 220. RY*( 6) C 18 0.00010 2.38697 221. RY*( 7) C 18 0.00005 3.42412 222. RY*( 8) C 18 0.00005 2.23480 223. RY*( 9) C 18 0.00001 2.58596 224. RY*( 10) C 18 0.00001 2.19430 225. RY*( 1) H 19 0.00105 0.60503 226. RY*( 1) H 20 0.00085 0.56123 227. RY*( 1) H 21 0.00081 0.56145 228. RY*( 1) H 22 0.00083 0.56398 229. RY*( 1) H 23 0.00117 0.62397 230. RY*( 1) C 24 0.01906 0.67834 231. RY*( 2) C 24 0.00371 0.91463 232. RY*( 3) C 24 0.00117 1.95301 233. RY*( 4) C 24 0.00097 1.18503 234. RY*( 5) C 24 0.00015 2.82539 235. RY*( 6) C 24 0.00011 3.34449 236. RY*( 7) C 24 0.00002 1.78975 237. RY*( 8) C 24 0.00002 1.38441 238. RY*( 9) C 24 0.00003 2.77208 239. RY*( 10) C 24 0.00001 2.01173 240. RY*( 1) N 25 0.00219 1.68044 241. RY*( 2) N 25 0.00051 0.81691 242. RY*( 3) N 25 0.00013 1.43151 243. RY*( 4) N 25 0.00003 0.90856 244. RY*( 5) N 25 0.00000 4.07249 245. RY*( 6) N 25 0.00000 1.98023 246. RY*( 7) N 25 0.00000 1.74568 247. RY*( 8) N 25 0.00000 1.86298 248. RY*( 9) N 25 0.00001 1.97207 249. RY*( 10) N 25 0.00000 1.85451 250. RY*( 1) H 26 0.00137 0.66785 251. RY*( 1) H 27 0.00101 0.57952 252. RY*( 1) H 28 0.00120 0.56901 253. RY*( 1) H 29 0.00051 0.58748 254. RY*( 1) H 30 0.00172 0.63830 255. RY*( 1) H 31 0.00172 0.63806 256. BD*( 1) C 1 - O 2 0.00838 0.27878 257. BD*( 1) C 1 - H 29 0.00743 0.44916 258. BD*( 1) C 1 - H 30 0.01871 0.42315 259. BD*( 1) C 1 - H 31 0.01875 0.42283 260. BD*( 1) O 2 - C 3 0.02888 0.37266 261. BD*( 1) C 3 - C 4 0.02280 0.55299 262. BD*( 1) C 3 - C 8 0.02896 0.55037 263. BD*( 2) C 3 - C 8 0.39829 0.02146 270(v),265(v),88(g),136(g) 95(v),135(g),126(v) 264. BD*( 1) C 4 - C 5 0.01191 0.59682 265. BD*( 2) C 4 - C 5 0.29553 0.03309 270(v),263(v),106(g),95(g) 266. BD*( 1) C 4 - H 28 0.01184 0.47091 267. BD*( 1) C 5 - C 6 0.02099 0.55052 268. BD*( 1) C 5 - H 27 0.01249 0.46244 269. BD*( 1) C 6 - C 7 0.02459 0.56514 270. BD*( 2) C 6 - C 7 0.39548 0.03224 265(v),276(v),263(v),126(g) 135(v),125(g),117(g) 271. BD*( 1) C 6 - C 11 0.02221 0.50211 272. BD*( 1) C 7 - C 8 0.01299 0.59004 273. BD*( 1) C 7 - H 10 0.01542 0.49563 274. BD*( 1) C 8 - H 9 0.01254 0.46737 275. BD*( 1) C 11 - C 12 0.02007 0.62247 276. BD*( 2) C 11 - C 12 0.20712 0.03615 281(v),270(v),296(v),291(r) 148(g) 277. BD*( 1) C 11 - H 26 0.01303 0.44980 278. BD*( 1) C 12 - C 13 0.03178 0.46113 279. BD*( 1) C 12 - C 24 0.03451 0.51396 280. BD*( 1) C 13 - C 14 0.02183 0.56843 281. BD*( 2) C 13 - C 14 0.37090 0.03624 276(v),291(v),286(v),177(g) 282. BD*( 1) C 13 - C 18 0.02298 0.56714 283. BD*( 1) C 14 - C 15 0.01428 0.58858 284. BD*( 1) C 14 - H 23 0.01321 0.48068 285. BD*( 1) C 15 - C 16 0.01568 0.58197 286. BD*( 2) C 15 - C 16 0.33176 0.03702 281(v),291(v),188(g),198(g) 197(g) 287. BD*( 1) C 15 - H 22 0.01199 0.47689 288. BD*( 1) C 16 - C 17 0.01571 0.57988 289. BD*( 1) C 16 - H 21 0.01210 0.47574 290. BD*( 1) C 17 - C 18 0.01456 0.58652 291. BD*( 2) C 17 - C 18 0.32138 0.03559 281(v),286(v),276(r),218(g) 208(g),198(v) 292. BD*( 1) C 17 - H 20 0.01196 0.47363 293. BD*( 1) C 18 - H 19 0.01299 0.46821 294. BD*( 1) C 24 - N 25 0.00992 0.88592 295. BD*( 2) C 24 - N 25 0.02253 0.10422 296. BD*( 3) C 24 - N 25 0.08616 0.10335 ------------------------------- Total Lewis 120.81264 ( 97.4295%) Valence non-Lewis 2.98464 ( 2.4070%) Rydberg non-Lewis 0.20272 ( 0.1635%) ------------------------------- Total unit 1 124.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-31G(d)\C16H13N1O1\ANZOVINO\09-Jan-202 4\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\C16H13ON\\0,1\C\O,1,1.42192878\C,2,1.358422973,1,118.5600933\C,3,1.4 04171411,2,115.8373779,1,179.9805162,0\C,4,1.383191507,3,119.8749975,2 ,179.9716559,0\C,5,1.415199609,4,121.9882096,3,0.22078019,0\C,6,1.4091 35988,5,117.1035031,4,-0.44784661,0\C,7,1.391516175,6,121.4725199,5,0. 34815889,0\H,8,1.083811897,7,118.9220852,6,-179.9281429,0\H,7,1.082652 553,6,120.3692049,5,-179.4760036,0\C,6,1.45571206,5,117.1186784,4,179. 9215088,0\C,11,1.364498788,6,132.4980572,5,-174.7240741,0\C,12,1.48887 0125,11,122.4652639,6,-178.331409,0\C,13,1.40564406,12,120.4781264,11, -151.447283,0\C,14,1.393487531,13,120.8021182,12,178.7001007,0\C,15,1. 395632681,14,120.3578859,13,0.33118405,0\C,16,1.396479567,15,119.40047 26,14,0.53739803,0\C,17,1.392932695,16,120.3540783,15,-0.33084879,0\H, 18,1.085951302,17,119.3283808,16,177.4111408,0\H,17,1.086758919,16,120 .1336436,15,178.6048148,0\H,16,1.086458921,17,120.2663216,18,-179.5694 394,0\H,15,1.086619742,16,120.1627697,17,-179.5319981,0\H,14,1.0860695 11,15,119.6876806,16,179.9617913,0\C,12,1.432592563,13,115.5110966,14, 27.18679773,0\N,24,1.165344008,13,144.90062,14,22.50701069,0\H,11,1.08 7927623,12,114.4250447,13,2.96665049,0\H,5,1.087480527,4,119.0090072,3 ,-179.930796,0\H,4,1.085261998,5,121.4432127,6,-179.866358,0\H,1,1.091 116904,2,105.7794479,3,-179.8461701,0\H,1,1.097287998,2,111.439927,3,- 61.06267673,0\H,1,1.097326243,2,111.4429902,3,61.37911243,0\\Version=E S64L-G16RevC.01\State=1-A\HF=-747.4746171\RMSD=9.282e-09\Dipole=-1.121 6499,-0.2030102,0.4762325\Quadrupole=0.738067,-6.9207527,6.1826857,0.9 857619,13.8996924,-0.7191603\PG=C01 [X(C16H13N1O1)]\\@ The archive entry for this job was punched. IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 2 minutes 28.7 seconds. Elapsed time: 0 days 0 hours 2 minutes 29.4 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 11:32:27 2024.