Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/305142.kestrel.chem.wisc.edu/Gau-56277.inp" -scrdir="/scratch/305142.kestrel.chem.wisc.edu/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 56278. 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 3-Apr-2024 ****************************************** %NProcShared=8 Will use up to 8 processors via shared memory. %mem=8gb ----------------------------------------------------------------- #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; ----------------------------- C9H7O3N E anti anti C1 S0 NBO ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 N 5 B7 4 A6 3 D5 0 O 8 B8 5 A7 4 D6 0 O 8 B9 5 A8 4 D7 0 C 4 B10 3 A9 2 D8 0 C 11 B11 4 A10 3 D9 0 C 12 B12 11 A11 4 D10 0 O 13 B13 12 A12 11 D11 0 H 13 B14 12 A13 11 D12 0 H 12 B15 11 A14 4 D13 0 H 11 B16 4 A15 3 D14 0 H 3 B17 2 A16 1 D15 0 H 2 B18 1 A17 6 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.39646 B2 1.39151 B3 1.40777 B4 1.41261 B5 1.39064 B6 1.08277 B7 1.47441 B8 1.23235 B9 1.23001 B10 1.47109 B11 1.34695 B12 1.47022 B13 1.21692 B14 1.11282 B15 1.08737 B16 1.08557 B17 1.08488 B18 1.08609 B19 1.08547 A1 120.22496 A2 122.03979 A3 116.13288 A4 119.45208 A5 121.58759 A6 121.54019 A7 118.21382 A8 117.49999 A9 119.36656 A10 124.69959 A11 120.74627 A12 123.95762 A13 114.8831 A14 122.90387 A15 117.1929 A16 119.57806 A17 120.21213 A18 120.66139 D1 -1.11261 D2 1.0748 D3 0.12512 D4 -179.85586 D5 -178.3807 D6 19.49244 D7 -161.31844 D8 178.11601 D9 32.41933 D10 -177.16617 D11 179.23296 D12 -0.60377 D13 4.21686 D14 -147.22667 D15 177.0445 D16 179.26546 D17 -179.65531 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.396460 3 6 0 1.202339 0.000000 2.096939 4 6 0 2.448251 -0.023172 1.441977 5 6 0 2.408973 -0.022690 0.029911 6 6 0 1.210924 -0.002644 -0.683773 7 1 0 1.251277 -0.000412 -1.765792 8 7 0 3.642273 -0.081170 -0.775974 9 8 0 4.671628 -0.491569 -0.236822 10 8 0 3.569344 0.270960 -1.952240 11 6 0 3.683529 0.020294 2.239666 12 6 0 3.823068 -0.516904 3.466946 13 6 0 5.080891 -0.368938 4.213620 14 8 0 5.265830 -0.817882 5.329476 15 1 0 5.877179 0.198066 3.681829 16 1 0 3.039522 -1.094524 3.951490 17 1 0 4.538071 0.528248 1.803553 18 1 0 1.190722 0.048647 3.180661 19 1 0 -0.938457 0.014081 1.942983 20 1 0 -0.933702 0.005617 -0.553551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396460 0.000000 3 C 2.417183 1.391506 0.000000 4 C 2.841438 2.448784 1.407768 0.000000 5 C 2.409266 2.769679 2.393551 1.412613 0.000000 6 C 1.390643 2.407013 2.780727 2.459719 1.394657 7 H 2.164190 3.400814 3.863041 3.423894 2.136657 8 N 3.724899 4.241723 3.770079 2.519595 1.474415 9 O 4.703385 4.973264 4.209994 2.825096 2.326070 10 O 4.077361 4.901778 4.698083 3.586652 2.315515 11 C 4.311021 3.778862 2.485375 1.471090 2.551344 12 C 5.186786 4.378350 3.002054 2.496876 3.749283 13 C 6.611063 5.821336 4.433917 3.838274 4.976188 14 O 7.536658 6.623180 5.256442 4.866514 6.072837 15 H 6.938035 6.308991 4.940166 4.101637 5.041199 16 H 5.104013 4.118841 2.830650 2.791962 4.114025 17 H 4.911816 4.586814 3.390020 2.191380 2.825314 18 H 3.396585 2.145590 1.084875 2.146988 3.378824 19 H 2.157796 1.086088 2.146371 3.423768 3.855708 20 H 1.085472 2.162030 3.404086 3.926904 3.393333 6 7 8 9 10 6 C 0.000000 7 H 1.082774 0.000000 8 N 2.434364 2.589038 0.000000 9 O 3.523533 3.778595 1.232349 0.000000 10 O 2.691842 2.341332 1.230006 2.176957 0.000000 11 C 3.828942 4.686146 3.017628 2.715020 4.200945 12 C 4.931149 5.853411 4.269066 3.799815 5.482033 13 C 6.252621 7.110212 5.200815 4.470902 6.380601 14 O 7.298359 8.193151 6.360441 5.607426 7.555596 15 H 6.393176 7.149471 4.994476 4.157496 6.088854 16 H 5.101140 6.089517 4.872280 4.535337 6.082703 17 H 4.187905 4.880852 2.797822 2.284949 3.887237 18 H 3.864827 4.947067 4.656384 4.907925 5.661619 19 H 3.394107 4.306989 5.327747 6.039891 5.963138 20 H 2.148591 2.498740 4.582199 5.636243 4.722728 11 12 13 14 15 11 C 0.000000 12 C 1.346949 0.000000 13 C 2.449615 1.470216 0.000000 14 O 3.571154 2.375114 1.216918 0.000000 15 H 2.631261 2.185573 1.112820 2.029936 0.000000 16 H 2.141940 1.087369 2.182286 2.632836 3.129825 17 H 1.085566 2.090562 2.628310 3.843674 2.330268 18 H 2.664651 2.707591 4.046578 4.687727 4.715546 19 H 4.631503 5.027577 6.444769 7.117140 7.036358 20 H 5.396397 6.250143 7.683849 8.586172 8.022692 16 17 18 19 20 16 H 0.000000 17 H 3.081018 0.000000 18 H 2.306313 3.651190 0.000000 19 H 4.592105 5.502379 2.463016 0.000000 20 H 6.106735 5.980751 4.296437 2.496553 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.627649 1.770585 -0.110892 2 6 0 1.452729 2.516997 0.001058 3 6 0 0.224443 1.875254 0.126634 4 6 0 0.111125 0.472059 0.123006 5 6 0 1.320096 -0.249496 0.008016 6 6 0 2.559189 0.381684 -0.098423 7 1 0 3.448328 -0.230750 -0.180614 8 7 0 1.336979 -1.722911 -0.043575 9 8 0 0.295880 -2.307140 -0.349311 10 8 0 2.400117 -2.287888 0.208324 11 6 0 -1.212166 -0.145304 0.301530 12 6 0 -2.371873 0.389540 -0.126596 13 6 0 -3.653918 -0.273520 0.153129 14 8 0 -4.735301 0.163925 -0.193486 15 1 0 -3.573733 -1.227354 0.720703 16 1 0 -2.420125 1.307288 -0.707786 17 1 0 -1.249260 -1.097584 0.821376 18 1 0 -0.676382 2.464615 0.261251 19 1 0 1.493002 3.602332 0.004699 20 1 0 3.590114 2.263858 -0.203589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2313278 0.5122067 0.3655514 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 0.3047524880D+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 **** 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 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 **** 8 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 **** 9 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 **** 10 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 **** 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 0.5484671660D+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 **** 15 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 **** 16 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 **** 17 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 **** 18 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 **** 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 **** There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 717.9088883083 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.85D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 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. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -627.467851472 A.U. after 18 cycles NFock= 18 Conv=0.49D-08 -V/T= 2.0092 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19418 -19.19322 -19.14702 -14.58501 -10.27769 Alpha occ. eigenvalues -- -10.27220 -10.25134 -10.23557 -10.23348 -10.23268 Alpha occ. eigenvalues -- -10.23098 -10.23040 -10.21423 -1.23707 -1.06364 Alpha occ. eigenvalues -- -1.04126 -0.90976 -0.83364 -0.82193 -0.77592 Alpha occ. eigenvalues -- -0.71944 -0.67305 -0.63105 -0.60848 -0.57913 Alpha occ. eigenvalues -- -0.56387 -0.54516 -0.52523 -0.52156 -0.49827 Alpha occ. eigenvalues -- -0.48229 -0.46914 -0.46677 -0.42675 -0.41692 Alpha occ. eigenvalues -- -0.41058 -0.39604 -0.39355 -0.38853 -0.33186 Alpha occ. eigenvalues -- -0.32114 -0.31536 -0.30303 -0.29019 -0.26687 Alpha occ. eigenvalues -- -0.25691 Alpha virt. eigenvalues -- -0.10586 -0.07754 -0.02528 -0.01065 0.05502 Alpha virt. eigenvalues -- 0.06881 0.09751 0.12477 0.12785 0.13855 Alpha virt. eigenvalues -- 0.14238 0.15884 0.16679 0.18492 0.22680 Alpha virt. eigenvalues -- 0.25194 0.26005 0.26478 0.28193 0.30025 Alpha virt. eigenvalues -- 0.31819 0.36500 0.37479 0.38900 0.46358 Alpha virt. eigenvalues -- 0.47261 0.48613 0.50267 0.50641 0.52288 Alpha virt. eigenvalues -- 0.54430 0.55236 0.55918 0.56268 0.57018 Alpha virt. eigenvalues -- 0.57598 0.57873 0.58554 0.61552 0.62110 Alpha virt. eigenvalues -- 0.64333 0.64898 0.67073 0.68449 0.69922 Alpha virt. eigenvalues -- 0.71685 0.76136 0.77319 0.79255 0.80143 Alpha virt. eigenvalues -- 0.80350 0.81085 0.82015 0.83131 0.85261 Alpha virt. eigenvalues -- 0.86877 0.87444 0.88472 0.91230 0.91681 Alpha virt. eigenvalues -- 0.92982 0.95643 0.96743 0.98589 0.99074 Alpha virt. eigenvalues -- 1.01002 1.02636 1.04258 1.05252 1.07241 Alpha virt. eigenvalues -- 1.08710 1.10200 1.12543 1.16008 1.17996 Alpha virt. eigenvalues -- 1.18478 1.23231 1.23910 1.26330 1.33378 Alpha virt. eigenvalues -- 1.33944 1.37216 1.40216 1.40704 1.42113 Alpha virt. eigenvalues -- 1.44570 1.45662 1.46458 1.49699 1.50974 Alpha virt. eigenvalues -- 1.54206 1.57210 1.60230 1.64198 1.68527 Alpha virt. eigenvalues -- 1.71267 1.73620 1.76349 1.77674 1.79048 Alpha virt. eigenvalues -- 1.79741 1.80541 1.83100 1.83620 1.86136 Alpha virt. eigenvalues -- 1.88516 1.91284 1.94658 1.96546 1.97083 Alpha virt. eigenvalues -- 1.98710 2.00928 2.02878 2.05118 2.08505 Alpha virt. eigenvalues -- 2.09671 2.10925 2.12925 2.14899 2.19794 Alpha virt. eigenvalues -- 2.20617 2.22003 2.25372 2.28268 2.30397 Alpha virt. eigenvalues -- 2.32087 2.39927 2.40889 2.45225 2.49301 Alpha virt. eigenvalues -- 2.54903 2.56223 2.59074 2.59992 2.60304 Alpha virt. eigenvalues -- 2.65138 2.66097 2.70075 2.72434 2.77557 Alpha virt. eigenvalues -- 2.80995 2.85411 2.87399 2.89096 2.94445 Alpha virt. eigenvalues -- 3.01159 3.01933 3.05540 3.21216 3.39514 Alpha virt. eigenvalues -- 3.70750 3.85839 3.89485 3.93195 4.05072 Alpha virt. eigenvalues -- 4.07929 4.08990 4.12150 4.20374 4.31364 Alpha virt. eigenvalues -- 4.34155 4.43711 4.69901 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19418 -19.19322 -19.14702 -14.58501 -10.27769 1 1 C 1S 0.00001 0.00001 0.00000 0.00000 -0.00001 2 2S 0.00003 0.00005 0.00002 0.00002 -0.00003 3 2PX -0.00001 0.00001 -0.00000 0.00001 0.00001 4 2PY -0.00001 -0.00002 -0.00000 0.00001 -0.00000 5 2PZ -0.00000 -0.00001 -0.00000 0.00000 -0.00000 6 3S 0.00018 -0.00025 -0.00037 -0.00068 0.00062 7 3PX -0.00001 -0.00066 0.00019 0.00014 -0.00028 8 3PY -0.00002 0.00063 0.00009 0.00028 -0.00019 9 3PZ 0.00001 0.00013 -0.00002 -0.00002 0.00003 10 4XX 0.00000 0.00001 0.00000 0.00000 -0.00000 11 4YY 0.00000 -0.00002 -0.00000 0.00001 0.00000 12 4ZZ 0.00002 0.00003 0.00001 0.00000 -0.00001 13 4XY -0.00001 0.00000 0.00000 -0.00000 -0.00001 14 4XZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 15 4YZ -0.00000 -0.00001 -0.00000 0.00000 -0.00000 16 2 C 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 17 2S 0.00003 0.00001 -0.00001 -0.00001 0.00000 18 2PX 0.00002 -0.00000 -0.00001 -0.00000 0.00001 19 2PY 0.00000 0.00000 -0.00001 0.00000 0.00002 20 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 21 3S -0.00067 -0.00039 0.00048 0.00029 -0.00071 22 3PX 0.00020 -0.00043 -0.00001 -0.00004 0.00005 23 3PY 0.00026 0.00006 -0.00023 -0.00023 0.00029 24 3PZ -0.00001 0.00002 0.00001 0.00001 0.00000 25 4XX -0.00001 -0.00001 0.00000 -0.00000 -0.00000 26 4YY 0.00000 0.00000 -0.00000 -0.00000 0.00000 27 4ZZ 0.00001 0.00001 0.00000 -0.00001 -0.00001 28 4XY -0.00001 0.00001 -0.00000 0.00000 0.00000 29 4XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 30 4YZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 31 3 C 1S -0.00000 0.00001 0.00001 0.00000 -0.00002 32 2S -0.00001 0.00003 0.00004 0.00002 -0.00008 33 2PX -0.00001 0.00001 0.00000 -0.00000 0.00001 34 2PY -0.00004 -0.00002 0.00001 0.00001 -0.00002 35 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 36 3S 0.00091 0.00022 -0.00083 -0.00061 0.00122 37 3PX 0.00084 -0.00017 -0.00048 -0.00018 0.00078 38 3PY -0.00017 -0.00027 0.00035 0.00023 -0.00051 39 3PZ -0.00012 0.00001 0.00006 0.00001 -0.00011 40 4XX 0.00001 -0.00000 -0.00000 0.00000 -0.00001 41 4YY 0.00000 0.00001 -0.00001 -0.00000 0.00002 42 4ZZ 0.00001 0.00002 0.00001 0.00001 -0.00004 43 4XY -0.00002 -0.00000 0.00001 0.00000 -0.00004 44 4XZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 45 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 46 4 C 1S -0.00000 -0.00000 0.00001 -0.00000 -0.00004 47 2S -0.00002 -0.00002 0.00007 0.00002 -0.00014 48 2PX 0.00002 0.00005 -0.00002 -0.00001 0.00006 49 2PY 0.00003 -0.00002 -0.00003 -0.00003 0.00004 50 2PZ -0.00003 -0.00002 0.00001 -0.00000 -0.00001 51 3S -0.00050 0.00092 -0.00088 0.00076 0.00138 52 3PX -0.00262 -0.00043 0.00154 0.00048 -0.00317 53 3PY -0.00074 -0.00109 0.00108 0.00034 -0.00148 54 3PZ 0.00028 0.00003 -0.00021 -0.00002 0.00031 55 4XX -0.00000 0.00003 -0.00003 -0.00002 0.00006 56 4YY 0.00003 0.00001 0.00001 -0.00003 -0.00004 57 4ZZ 0.00000 0.00001 0.00002 -0.00000 -0.00005 58 4XY 0.00004 -0.00002 -0.00002 0.00002 0.00005 59 4XZ 0.00002 -0.00002 0.00001 0.00000 -0.00001 60 4YZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 61 5 C 1S -0.00001 -0.00002 0.00001 0.00001 -0.00012 62 2S 0.00005 0.00002 0.00002 0.00005 -0.00006 63 2PX 0.00000 -0.00003 0.00000 0.00001 -0.00001 64 2PY 0.00000 0.00002 0.00001 -0.00027 -0.00001 65 2PZ -0.00002 0.00001 -0.00000 -0.00001 -0.00000 66 3S 0.00058 0.00093 -0.00040 -0.00084 0.00114 67 3PX -0.00129 0.00263 -0.00022 0.00021 0.00009 68 3PY 0.00231 0.00188 -0.00086 -0.00053 0.00173 69 3PZ 0.00006 -0.00001 0.00004 -0.00003 0.00002 70 4XX -0.00004 -0.00001 0.00002 0.00003 -0.00003 71 4YY -0.00017 -0.00018 0.00000 0.00031 -0.00000 72 4ZZ -0.00002 -0.00003 0.00001 -0.00000 -0.00002 73 4XY -0.00006 0.00008 0.00001 -0.00000 -0.00002 74 4XZ -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 75 4YZ -0.00000 -0.00002 0.00000 0.00001 0.00000 76 6 C 1S 0.00001 0.00001 -0.00000 -0.00000 -0.00000 77 2S 0.00005 0.00010 -0.00001 0.00004 0.00001 78 2PX -0.00000 -0.00000 -0.00002 0.00001 0.00003 79 2PY -0.00003 -0.00003 -0.00000 -0.00002 0.00001 80 2PZ 0.00001 0.00003 0.00000 -0.00000 -0.00000 81 3S -0.00012 -0.00172 0.00056 0.00049 -0.00097 82 3PX 0.00022 0.00198 -0.00026 -0.00021 0.00046 83 3PY -0.00029 0.00095 0.00012 0.00061 -0.00032 84 3PZ -0.00003 -0.00034 0.00002 0.00003 -0.00005 85 4XX -0.00000 -0.00009 0.00000 -0.00003 -0.00001 86 4YY -0.00001 0.00004 0.00000 -0.00006 0.00000 87 4ZZ 0.00002 0.00004 0.00000 -0.00000 -0.00001 88 4XY 0.00001 -0.00003 -0.00000 -0.00003 0.00001 89 4XZ -0.00000 0.00003 0.00000 0.00000 0.00000 90 4YZ -0.00000 0.00001 0.00000 -0.00000 -0.00000 91 7 H 1S -0.00001 0.00009 0.00000 0.00005 -0.00001 92 2S -0.00010 -0.00082 0.00005 0.00014 -0.00012 93 8 N 1S 0.00002 0.00003 0.00001 0.99282 -0.00003 94 2S 0.00037 0.00039 0.00005 0.03441 -0.00009 95 2PX -0.00017 0.00016 -0.00001 0.00001 0.00001 96 2PY -0.00013 -0.00013 0.00000 -0.00048 -0.00000 97 2PZ -0.00005 0.00003 0.00000 -0.00002 -0.00000 98 3S -0.00144 -0.00197 -0.00045 0.00293 0.00087 99 3PX 0.00321 -0.00345 0.00002 -0.00008 0.00004 100 3PY 0.00214 0.00209 -0.00027 0.00027 0.00049 101 3PZ 0.00085 -0.00067 -0.00004 -0.00000 0.00005 102 4XX -0.00063 -0.00068 0.00004 -0.00791 -0.00007 103 4YY 0.00002 0.00004 0.00002 -0.00819 -0.00004 104 4ZZ 0.00000 0.00003 0.00003 -0.00809 -0.00005 105 4XY -0.00047 0.00046 0.00000 0.00000 -0.00000 106 4XZ -0.00022 -0.00020 0.00000 0.00006 0.00000 107 4YZ -0.00013 0.00013 -0.00000 -0.00000 0.00000 108 9 O 1S 0.99277 0.00707 0.00001 -0.00003 -0.00001 109 2S 0.02581 0.00026 0.00003 0.00024 -0.00006 110 2PX 0.00118 -0.00001 0.00000 0.00018 -0.00000 111 2PY 0.00062 0.00002 0.00000 0.00009 -0.00001 112 2PZ 0.00033 -0.00000 0.00000 0.00005 -0.00001 113 3S 0.01355 -0.00071 -0.00011 -0.00026 0.00025 114 3PX 0.00142 -0.00006 -0.00004 0.00005 0.00007 115 3PY 0.00102 -0.00037 -0.00001 -0.00003 0.00003 116 3PZ 0.00057 -0.00005 -0.00001 0.00003 0.00004 117 4XX -0.00761 -0.00009 0.00000 -0.00001 -0.00002 118 4YY -0.00788 0.00003 0.00001 0.00002 -0.00003 119 4ZZ -0.00802 -0.00006 0.00002 0.00007 -0.00004 120 4XY 0.00026 0.00005 -0.00000 -0.00010 -0.00000 121 4XZ 0.00015 -0.00002 -0.00000 -0.00004 0.00001 122 4YZ 0.00011 0.00002 -0.00000 -0.00002 0.00001 123 10 O 1S -0.00704 0.99278 0.00001 -0.00003 -0.00001 124 2S -0.00009 0.02583 0.00001 0.00024 -0.00002 125 2PX 0.00002 -0.00120 0.00000 -0.00018 -0.00000 126 2PY 0.00002 0.00063 -0.00000 0.00009 -0.00000 127 2PZ 0.00001 -0.00027 -0.00000 -0.00004 -0.00000 128 3S -0.00098 0.01359 -0.00006 -0.00018 0.00007 129 3PX 0.00013 -0.00161 0.00002 -0.00008 -0.00002 130 3PY -0.00041 0.00099 0.00001 -0.00001 -0.00002 131 3PZ 0.00003 -0.00047 0.00001 -0.00004 -0.00001 132 4XX 0.00003 -0.00753 0.00000 -0.00002 -0.00000 133 4YY 0.00015 -0.00784 0.00001 0.00003 -0.00002 134 4ZZ 0.00007 -0.00800 0.00001 0.00008 -0.00002 135 4XY -0.00004 -0.00028 -0.00000 0.00010 0.00000 136 4XZ -0.00002 0.00014 -0.00001 -0.00003 0.00001 137 4YZ -0.00001 -0.00008 -0.00000 0.00002 0.00000 138 11 C 1S 0.00005 0.00000 0.00000 0.00000 0.00001 139 2S 0.00022 0.00002 0.00001 -0.00001 -0.00001 140 2PX 0.00004 -0.00001 -0.00010 0.00003 0.00014 141 2PY -0.00007 -0.00001 -0.00001 -0.00000 0.00008 142 2PZ -0.00009 -0.00000 0.00000 -0.00001 -0.00004 143 3S -0.00228 -0.00067 0.00144 0.00042 -0.00306 144 3PX -0.00120 -0.00047 0.00158 -0.00014 -0.00228 145 3PY -0.00054 -0.00015 0.00071 0.00007 -0.00146 146 3PZ 0.00064 0.00008 -0.00026 -0.00004 0.00058 147 4XX 0.00002 -0.00001 0.00003 0.00002 -0.00000 148 4YY 0.00004 0.00001 0.00001 0.00000 0.00002 149 4ZZ 0.00011 0.00001 0.00002 0.00001 -0.00001 150 4XY -0.00002 -0.00002 0.00002 -0.00001 -0.00010 151 4XZ 0.00002 0.00001 -0.00001 0.00001 0.00005 152 4YZ 0.00001 0.00001 0.00000 -0.00000 -0.00005 153 12 C 1S -0.00001 0.00000 -0.00001 0.00000 0.00235 154 2S -0.00002 0.00000 -0.00002 0.00002 -0.00009 155 2PX -0.00002 0.00000 0.00000 -0.00001 0.00026 156 2PY 0.00002 -0.00000 -0.00004 0.00000 0.00021 157 2PZ 0.00002 0.00000 0.00003 0.00000 -0.00010 158 3S 0.00020 -0.00004 0.00068 -0.00029 0.00370 159 3PX 0.00042 0.00004 -0.00069 -0.00006 -0.00063 160 3PY 0.00001 0.00007 0.00017 0.00011 -0.00100 161 3PZ -0.00020 -0.00004 -0.00017 -0.00009 0.00055 162 4XX -0.00001 0.00000 -0.00007 -0.00001 -0.00048 163 4YY -0.00001 0.00000 0.00001 0.00000 -0.00028 164 4ZZ -0.00004 0.00000 -0.00002 0.00000 -0.00019 165 4XY -0.00001 0.00000 0.00003 0.00001 -0.00015 166 4XZ -0.00001 -0.00000 -0.00002 -0.00001 0.00006 167 4YZ 0.00002 0.00000 -0.00002 0.00000 0.00006 168 13 C 1S 0.00001 0.00000 0.00000 -0.00000 0.99284 169 2S 0.00002 0.00001 0.00050 -0.00000 0.04883 170 2PX 0.00000 0.00000 0.00003 0.00000 -0.00066 171 2PY -0.00001 0.00000 0.00002 0.00000 0.00039 172 2PZ 0.00001 0.00000 -0.00001 -0.00000 -0.00028 173 3S 0.00010 0.00006 -0.00372 0.00008 -0.00852 174 3PX -0.00008 -0.00009 0.00274 0.00005 -0.00378 175 3PY 0.00023 0.00005 -0.00178 0.00001 0.00115 176 3PZ -0.00009 -0.00004 0.00128 0.00000 -0.00100 177 4XX 0.00000 0.00001 -0.00075 0.00001 -0.00852 178 4YY 0.00002 0.00001 -0.00016 0.00000 -0.00939 179 4ZZ 0.00000 0.00001 -0.00011 0.00000 -0.00954 180 4XY 0.00001 -0.00000 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196 4XZ 0.01802 0.00035 -0.00022 0.00079 0.00015 197 4YZ -0.00719 0.00007 -0.00032 -0.00037 0.00031 198 15 H 1S -0.04351 -0.00281 0.00066 -0.00030 -0.00103 199 2S -0.08382 -0.00304 -0.00218 -0.00151 0.00391 200 16 H 1S 0.00033 -0.00133 0.00223 0.00121 -0.00007 201 2S -0.01831 -0.00215 0.00112 0.00050 0.00087 202 17 H 1S 0.00315 -0.00038 -0.00050 -0.00068 -0.00029 203 2S -0.01648 0.00070 -0.00082 -0.00099 0.00040 204 18 H 1S 0.00250 0.00005 -0.00004 0.00008 0.00004 205 2S -0.00619 -0.00051 0.00041 -0.00002 -0.00025 206 19 H 1S 0.00187 -0.00002 0.00002 0.00009 0.00004 207 2S 0.00454 0.00004 -0.00002 0.00014 0.00003 208 20 H 1S -0.00080 0.00001 0.00005 0.00003 0.00002 209 2S -0.00168 -0.00015 -0.00001 -0.00003 0.00006 196 197 198 199 200 196 4XZ 0.00163 197 4YZ -0.00053 0.00034 198 15 H 1S 0.00038 -0.00111 0.22214 199 2S -0.00250 0.00140 0.19380 0.21596 200 16 H 1S -0.00011 -0.00113 0.02315 0.04810 0.21451 201 2S -0.00077 -0.00046 0.04806 0.07918 0.15694 202 17 H 1S 0.00032 -0.00036 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-0.004655 -0.000076 0.000001 0.000001 0.000009 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 0.000000 -0.000005 0.000013 0.004665 2 C -0.000003 -0.000000 -0.000000 0.000054 -0.000149 -0.041274 3 C 0.000295 0.000002 0.000014 0.003299 0.004818 0.357598 4 C 0.001883 -0.000113 0.000182 -0.007390 -0.030907 -0.039339 5 C -0.000117 0.000000 -0.000017 -0.000132 -0.008608 0.005502 6 C 0.000001 0.000000 -0.000000 -0.000001 -0.000136 0.000376 7 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000013 8 N -0.000006 -0.000000 0.000006 -0.000002 0.000898 -0.000058 9 O -0.000048 0.000000 -0.000040 -0.000017 0.008965 0.000004 10 O -0.000000 0.000000 -0.000000 -0.000000 -0.000152 0.000001 11 C 0.011876 0.003983 0.013099 -0.046839 0.352179 -0.010959 12 C 0.318558 -0.058720 -0.130992 0.349432 -0.055096 0.007050 13 C 4.576339 0.534418 0.353022 -0.028107 -0.004594 -0.000042 14 O 0.534418 7.984716 -0.054027 0.001650 0.000112 -0.000004 15 H 0.353022 -0.054027 0.693253 0.005370 0.010256 0.000008 16 H -0.028107 0.001650 0.005370 0.559269 0.005114 0.002755 17 H -0.004594 0.000112 0.010256 0.005114 0.540240 0.000098 18 H -0.000042 -0.000004 0.000008 0.002755 0.000098 0.560143 19 H -0.000000 0.000000 0.000000 0.000005 0.000002 -0.005065 20 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000165 19 20 1 C -0.040033 0.362775 2 C 0.361015 -0.039639 3 C -0.036278 0.004288 4 C 0.003539 0.000789 5 C 0.000771 0.003387 6 C 0.004193 -0.037261 7 H -0.000144 -0.004655 8 N 0.000004 -0.000076 9 O -0.000000 0.000001 10 O 0.000000 0.000001 11 C -0.000177 0.000009 12 C -0.000003 -0.000000 13 C -0.000000 -0.000000 14 O 0.000000 -0.000000 15 H 0.000000 0.000000 16 H 0.000005 -0.000000 17 H 0.000002 -0.000000 18 H -0.005065 -0.000165 19 H 0.560670 -0.004685 20 H -0.004685 0.557782 Mulliken charges: 1 1 C -0.136545 2 C -0.108387 3 C -0.190385 4 C 0.139745 5 C 0.211774 6 C -0.143680 7 H 0.190489 8 N 0.361369 9 O -0.390063 10 O -0.379943 11 C -0.134606 12 C -0.158964 13 C 0.236523 14 O -0.412017 15 H 0.109866 16 H 0.155544 17 H 0.176947 18 H 0.158692 19 H 0.156188 20 H 0.157450 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020905 2 C 0.047801 3 C -0.031693 4 C 0.139745 5 C 0.211774 6 C 0.046809 8 N 0.361369 9 O -0.390063 10 O -0.379943 11 C 0.042342 12 C -0.003419 13 C 0.346389 14 O -0.412017 Electronic spatial extent (au): = 2795.9151 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5862 Y= 3.9593 Z= 0.7353 Tot= 5.3923 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.8543 YY= -73.2071 ZZ= -73.4555 XY= 9.4048 XZ= -4.1023 YZ= -1.3560 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.3487 YY= 5.2985 ZZ= 5.0501 XY= 9.4048 XZ= -4.1023 YZ= -1.3560 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 134.3597 YYY= 27.9002 ZZZ= -1.5356 XYY= -8.1864 XXY= 3.3716 XXZ= 4.9072 XZZ= -5.2161 YZZ= -11.8377 YYZ= 0.9213 XYZ= 2.7962 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2970.0620 YYYY= -1015.6663 ZZZZ= -89.0801 XXXY= 88.8431 XXXZ= -59.8880 YYYX= 36.4033 YYYZ= -3.0969 ZZZX= 5.3771 ZZZY= 0.2806 XXYY= -560.7300 XXZZ= -414.1833 YYZZ= -191.0124 XXYZ= 1.0249 YYXZ= -5.1344 ZZXY= -16.3300 N-N= 7.179088883083D+02 E-N=-2.898134540415D+03 KE= 6.217657369571D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.194180 29.030098 2 O -19.193215 29.030494 3 O -19.147021 29.028470 4 O -14.585012 21.965030 5 O -10.277694 15.883403 6 O -10.272201 15.881129 7 O -10.251340 15.881642 8 O -10.235570 15.880538 9 O -10.233478 15.878684 10 O -10.232684 15.877386 11 O -10.230982 15.881805 12 O -10.230398 15.882880 13 O -10.214234 15.879064 14 O -1.237067 2.510901 15 O -1.063643 2.817876 16 O -1.041261 2.672725 17 O -0.909760 1.556298 18 O -0.833643 1.573009 19 O -0.821929 1.795347 20 O -0.775921 1.662968 21 O -0.719436 1.936195 22 O -0.673051 1.602153 23 O -0.631049 1.584753 24 O -0.608478 1.897277 25 O -0.579129 1.340062 26 O -0.563874 1.995182 27 O -0.545159 1.711429 28 O -0.525228 2.050277 29 O -0.521562 1.761629 30 O -0.498272 1.586888 31 O -0.482285 1.496121 32 O -0.469140 1.417081 33 O -0.466774 1.424553 34 O -0.426755 2.085928 35 O -0.416919 1.390794 36 O -0.410585 1.160215 37 O -0.396038 1.523768 38 O -0.393555 1.424193 39 O -0.388534 1.498538 40 O -0.331861 1.570289 41 O -0.321143 2.424078 42 O -0.315357 2.186904 43 O -0.303030 1.938668 44 O -0.290194 1.745781 45 O -0.266868 1.371758 46 O -0.256907 2.188610 47 V -0.105858 2.062941 48 V -0.077540 1.788912 49 V -0.025280 1.688493 50 V -0.010650 1.793838 51 V 0.055019 1.554156 52 V 0.068810 1.296326 53 V 0.097512 1.095195 54 V 0.124767 1.415318 55 V 0.127846 1.637868 56 V 0.138550 1.493594 57 V 0.142377 1.442351 58 V 0.158837 1.395818 59 V 0.166789 1.319319 60 V 0.184923 1.953603 61 V 0.226799 1.989631 62 V 0.251942 1.794110 63 V 0.260048 1.962652 64 V 0.264778 2.725861 65 V 0.281935 2.187970 66 V 0.300253 1.883614 67 V 0.318186 2.193710 68 V 0.365003 2.130402 69 V 0.374793 1.637034 70 V 0.389004 2.656762 71 V 0.463580 2.340760 72 V 0.472613 2.209340 73 V 0.486129 2.233780 74 V 0.502671 1.986874 75 V 0.506410 1.815510 76 V 0.522882 2.036526 77 V 0.544305 2.240772 78 V 0.552365 2.338003 79 V 0.559182 2.063421 80 V 0.562681 2.335922 81 V 0.570179 2.408870 82 V 0.575983 2.017834 83 V 0.578729 2.019559 84 V 0.585541 2.334577 85 V 0.615524 2.263053 86 V 0.621102 2.222631 87 V 0.643326 2.232112 88 V 0.648982 2.344038 89 V 0.670732 2.242701 90 V 0.684491 3.212810 91 V 0.699225 2.599195 92 V 0.716853 2.514365 93 V 0.761362 2.734170 94 V 0.773189 2.468555 95 V 0.792546 2.708860 96 V 0.801427 2.520706 97 V 0.803497 2.586548 98 V 0.810850 2.541393 99 V 0.820153 2.648747 100 V 0.831314 2.640066 101 V 0.852613 2.539882 102 V 0.868774 2.684001 103 V 0.874441 2.637868 104 V 0.884724 2.802124 105 V 0.912297 2.577059 106 V 0.916806 2.547793 107 V 0.929819 2.600609 108 V 0.956429 2.495406 109 V 0.967428 2.678157 110 V 0.985891 3.078065 111 V 0.990736 3.033315 112 V 1.010022 2.656905 113 V 1.026358 2.683889 114 V 1.042583 2.892434 115 V 1.052518 2.527187 116 V 1.072413 2.403182 117 V 1.087095 2.570583 118 V 1.102002 2.697298 119 V 1.125432 2.548218 120 V 1.160076 2.693053 121 V 1.179960 2.546121 122 V 1.184779 2.524698 123 V 1.232306 2.674003 124 V 1.239105 2.448547 125 V 1.263296 2.540851 126 V 1.333780 2.655354 127 V 1.339438 2.587466 128 V 1.372158 2.599510 129 V 1.402163 2.622674 130 V 1.407036 2.622134 131 V 1.421130 2.727250 132 V 1.445704 2.729823 133 V 1.456617 2.716409 134 V 1.464583 2.692170 135 V 1.496990 2.762179 136 V 1.509739 2.863725 137 V 1.542064 2.755056 138 V 1.572099 2.832385 139 V 1.602297 2.850297 140 V 1.641982 3.019131 141 V 1.685271 3.135959 142 V 1.712666 2.956243 143 V 1.736201 3.037622 144 V 1.763487 3.044370 145 V 1.776738 3.030339 146 V 1.790484 3.000988 147 V 1.797405 3.220123 148 V 1.805412 3.025209 149 V 1.830995 3.205203 150 V 1.836196 3.021338 151 V 1.861363 3.127163 152 V 1.885158 3.386962 153 V 1.912835 3.323673 154 V 1.946583 3.256247 155 V 1.965457 3.336147 156 V 1.970834 3.309815 157 V 1.987102 3.469076 158 V 2.009280 3.559538 159 V 2.028777 3.561223 160 V 2.051179 3.651862 161 V 2.085053 3.380289 162 V 2.096709 3.586988 163 V 2.109254 3.480612 164 V 2.129250 3.516873 165 V 2.148988 3.561059 166 V 2.197936 3.502665 167 V 2.206172 3.610430 168 V 2.220027 3.606287 169 V 2.253724 3.593425 170 V 2.282677 3.652781 171 V 2.303968 3.644956 172 V 2.320871 3.911358 173 V 2.399265 3.861630 174 V 2.408893 4.009998 175 V 2.452246 4.010950 176 V 2.493014 4.020178 177 V 2.549031 4.094703 178 V 2.562229 4.040807 179 V 2.590736 3.869514 180 V 2.599918 4.136655 181 V 2.603039 4.092193 182 V 2.651382 4.146078 183 V 2.660967 4.438345 184 V 2.700747 4.291182 185 V 2.724340 4.396393 186 V 2.775565 4.542898 187 V 2.809952 4.577494 188 V 2.854115 4.935178 189 V 2.873986 4.833737 190 V 2.890959 5.121698 191 V 2.944448 4.911430 192 V 3.011587 4.865149 193 V 3.019325 4.893885 194 V 3.055400 4.880857 195 V 3.212161 5.176763 196 V 3.395136 5.298930 197 V 3.707504 10.181247 198 V 3.858393 10.262048 199 V 3.894848 10.270781 200 V 3.931951 10.350351 201 V 4.050720 10.195198 202 V 4.079294 10.272687 203 V 4.089900 10.202366 204 V 4.121505 10.358519 205 V 4.203743 10.253273 206 V 4.313641 10.139595 207 V 4.341546 10.144065 208 V 4.437109 10.141426 209 V 4.699010 10.400173 Total kinetic energy from orbitals= 6.217657369571D+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: C9H7O3N E anti anti C1 S0 NBO Storage needed: 132472 in NPA, 175766 in NBO (1073739664 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -10.08390 2 C 1 S Val( 2S) 0.96536 -0.20657 3 C 1 S Ryd( 3S) 0.00059 1.23743 4 C 1 S Ryd( 4S) 0.00004 3.91233 5 C 1 px Val( 2p) 1.17495 -0.08741 6 C 1 px Ryd( 3p) 0.00506 1.01448 7 C 1 py Val( 2p) 1.08365 -0.07283 8 C 1 py Ryd( 3p) 0.00469 0.74640 9 C 1 pz Val( 2p) 0.98370 -0.13738 10 C 1 pz Ryd( 3p) 0.00065 0.59378 11 C 1 dxy Ryd( 3d) 0.00078 2.33926 12 C 1 dxz Ryd( 3d) 0.00040 1.80767 13 C 1 dyz Ryd( 3d) 0.00047 1.88521 14 C 1 dx2y2 Ryd( 3d) 0.00073 2.35342 15 C 1 dz2 Ryd( 3d) 0.00043 2.24280 16 C 2 S Cor( 1S) 1.99910 -10.08498 17 C 2 S Val( 2S) 0.96625 -0.20817 18 C 2 S Ryd( 3S) 0.00059 1.25027 19 C 2 S Ryd( 4S) 0.00003 3.89942 20 C 2 px Val( 2p) 1.05962 -0.06994 21 C 2 px Ryd( 3p) 0.00444 0.65983 22 C 2 py Val( 2p) 1.20596 -0.09183 23 C 2 py Ryd( 3p) 0.00531 1.09864 24 C 2 pz Val( 2p) 0.95741 -0.13679 25 C 2 pz Ryd( 3p) 0.00051 0.59177 26 C 2 dxy Ryd( 3d) 0.00064 2.35270 27 C 2 dxz Ryd( 3d) 0.00053 1.92956 28 C 2 dyz Ryd( 3d) 0.00036 1.76608 29 C 2 dx2y2 Ryd( 3d) 0.00088 2.33396 30 C 2 dz2 Ryd( 3d) 0.00043 2.24064 31 C 3 S Cor( 1S) 1.99907 -10.08249 32 C 3 S Val( 2S) 0.95485 -0.20057 33 C 3 S Ryd( 3S) 0.00067 1.14805 34 C 3 S Ryd( 4S) 0.00005 4.01517 35 C 3 px Val( 2p) 1.16596 -0.09121 36 C 3 px Ryd( 3p) 0.00441 1.03376 37 C 3 py Val( 2p) 1.08349 -0.07270 38 C 3 py Ryd( 3p) 0.00434 0.81521 39 C 3 pz Val( 2p) 0.98506 -0.13912 40 C 3 pz Ryd( 3p) 0.00047 0.61181 41 C 3 dxy Ryd( 3d) 0.00081 2.38996 42 C 3 dxz Ryd( 3d) 0.00042 1.83101 43 C 3 dyz Ryd( 3d) 0.00044 1.89200 44 C 3 dx2y2 Ryd( 3d) 0.00068 2.36048 45 C 3 dz2 Ryd( 3d) 0.00042 2.25091 46 C 4 S Cor( 1S) 1.99895 -10.09784 47 C 4 S Val( 2S) 0.88015 -0.17581 48 C 4 S Ryd( 3S) 0.00045 1.05675 49 C 4 S Ryd( 4S) 0.00007 4.11027 50 C 4 px Val( 2p) 1.08160 -0.09027 51 C 4 px Ryd( 3p) 0.00522 1.17771 52 C 4 py Val( 2p) 1.09683 -0.09505 53 C 4 py Ryd( 3p) 0.00569 1.02597 54 C 4 pz Val( 2p) 0.98440 -0.13976 55 C 4 pz Ryd( 3p) 0.00146 0.68424 56 C 4 dxy Ryd( 3d) 0.00078 2.43348 57 C 4 dxz Ryd( 3d) 0.00062 1.92728 58 C 4 dyz Ryd( 3d) 0.00054 1.89731 59 C 4 dx2y2 Ryd( 3d) 0.00064 2.46469 60 C 4 dz2 Ryd( 3d) 0.00036 2.32360 61 C 5 S Cor( 1S) 1.99871 -10.13164 62 C 5 S Val( 2S) 0.87284 -0.19239 63 C 5 S Ryd( 3S) 0.00110 1.03158 64 C 5 S Ryd( 4S) 0.00008 4.03994 65 C 5 px Val( 2p) 1.09890 -0.09428 66 C 5 px Ryd( 3p) 0.00755 1.06581 67 C 5 py Val( 2p) 0.85958 -0.08772 68 C 5 py Ryd( 3p) 0.00577 1.00534 69 C 5 pz Val( 2p) 1.06878 -0.15936 70 C 5 pz Ryd( 3p) 0.00118 0.64945 71 C 5 dxy Ryd( 3d) 0.00060 2.48515 72 C 5 dxz Ryd( 3d) 0.00069 1.90758 73 C 5 dyz Ryd( 3d) 0.00038 1.90866 74 C 5 dx2y2 Ryd( 3d) 0.00155 2.40427 75 C 5 dz2 Ryd( 3d) 0.00046 2.30565 76 C 6 S Cor( 1S) 1.99903 -10.08311 77 C 6 S Val( 2S) 0.96414 -0.20547 78 C 6 S Ryd( 3S) 0.00080 1.19801 79 C 6 S Ryd( 4S) 0.00005 3.96561 80 C 6 px Val( 2p) 1.15856 -0.09001 81 C 6 px Ryd( 3p) 0.00485 0.95303 82 C 6 py Val( 2p) 1.11761 -0.08318 83 C 6 py Ryd( 3p) 0.00536 0.88692 84 C 6 pz Val( 2p) 0.95258 -0.13884 85 C 6 pz Ryd( 3p) 0.00064 0.59827 86 C 6 dxy Ryd( 3d) 0.00083 2.36512 87 C 6 dxz Ryd( 3d) 0.00044 1.84510 88 C 6 dyz Ryd( 3d) 0.00052 1.86721 89 C 6 dx2y2 Ryd( 3d) 0.00055 2.39933 90 C 6 dz2 Ryd( 3d) 0.00043 2.27077 91 H 7 S Val( 1S) 0.72396 0.08446 92 H 7 S Ryd( 2S) 0.00139 0.57355 93 N 8 S Cor( 1S) 1.99955 -14.43841 94 N 8 S Val( 2S) 1.09264 -0.54877 95 N 8 S Ryd( 3S) 0.00512 1.47256 96 N 8 S Ryd( 4S) 0.00051 3.45879 97 N 8 px Val( 2p) 0.99931 -0.26924 98 N 8 px Ryd( 3p) 0.01604 1.08856 99 N 8 py Val( 2p) 1.18521 -0.29623 100 N 8 py Ryd( 3p) 0.01083 0.91245 101 N 8 pz Val( 2p) 1.16064 -0.32276 102 N 8 pz Ryd( 3p) 0.00188 0.73683 103 N 8 dxy Ryd( 3d) 0.00367 2.42650 104 N 8 dxz Ryd( 3d) 0.00493 2.09837 105 N 8 dyz Ryd( 3d) 0.00150 1.91448 106 N 8 dx2y2 Ryd( 3d) 0.00523 2.44351 107 N 8 dz2 Ryd( 3d) 0.00144 2.22647 108 O 9 S Cor( 1S) 1.99982 -18.98393 109 O 9 S Val( 2S) 1.74993 -0.91080 110 O 9 S Ryd( 3S) 0.00269 1.47705 111 O 9 S Ryd( 4S) 0.00008 3.31790 112 O 9 px Val( 2p) 1.41848 -0.27963 113 O 9 px Ryd( 3p) 0.00160 1.12127 114 O 9 py Val( 2p) 1.76063 -0.29606 115 O 9 py Ryd( 3p) 0.00189 1.09289 116 O 9 pz Val( 2p) 1.43409 -0.28645 117 O 9 pz Ryd( 3p) 0.00183 0.98815 118 O 9 dxy Ryd( 3d) 0.00148 2.48631 119 O 9 dxz Ryd( 3d) 0.00185 2.12752 120 O 9 dyz Ryd( 3d) 0.00102 1.94029 121 O 9 dx2y2 Ryd( 3d) 0.00185 2.35431 122 O 9 dz2 Ryd( 3d) 0.00079 2.07822 123 O 10 S Cor( 1S) 1.99983 -18.98150 124 O 10 S Val( 2S) 1.74934 -0.90943 125 O 10 S Ryd( 3S) 0.00255 1.46567 126 O 10 S Ryd( 4S) 0.00008 3.29977 127 O 10 px Val( 2p) 1.40333 -0.27814 128 O 10 px Ryd( 3p) 0.00138 1.07736 129 O 10 py Val( 2p) 1.76533 -0.29472 130 O 10 py Ryd( 3p) 0.00181 1.08405 131 O 10 pz Val( 2p) 1.44334 -0.28494 132 O 10 pz Ryd( 3p) 0.00189 0.97204 133 O 10 dxy Ryd( 3d) 0.00150 2.50339 134 O 10 dxz Ryd( 3d) 0.00203 2.10415 135 O 10 dyz Ryd( 3d) 0.00096 1.90972 136 O 10 dx2y2 Ryd( 3d) 0.00193 2.37045 137 O 10 dz2 Ryd( 3d) 0.00062 2.08698 138 C 11 S Cor( 1S) 1.99905 -10.08716 139 C 11 S Val( 2S) 0.96185 -0.20367 140 C 11 S Ryd( 3S) 0.00112 1.11732 141 C 11 S Ryd( 4S) 0.00005 4.03866 142 C 11 px Val( 2p) 1.04802 -0.06726 143 C 11 px Ryd( 3p) 0.00394 0.74801 144 C 11 py Val( 2p) 1.13791 -0.10232 145 C 11 py Ryd( 3p) 0.00452 0.96257 146 C 11 pz Val( 2p) 0.99945 -0.12569 147 C 11 pz Ryd( 3p) 0.00142 0.68648 148 C 11 dxy Ryd( 3d) 0.00066 2.29959 149 C 11 dxz Ryd( 3d) 0.00062 2.07200 150 C 11 dyz Ryd( 3d) 0.00065 2.04388 151 C 11 dx2y2 Ryd( 3d) 0.00068 2.37143 152 C 11 dz2 Ryd( 3d) 0.00037 2.05391 153 C 12 S Cor( 1S) 1.99899 -10.07176 154 C 12 S Val( 2S) 1.00971 -0.21831 155 C 12 S Ryd( 3S) 0.00159 0.98189 156 C 12 S Ryd( 4S) 0.00007 4.12907 157 C 12 px Val( 2p) 1.07295 -0.07387 158 C 12 px Ryd( 3p) 0.00508 0.75449 159 C 12 py Val( 2p) 1.14702 -0.09662 160 C 12 py Ryd( 3p) 0.00353 0.93404 161 C 12 pz Val( 2p) 1.06302 -0.11652 162 C 12 pz Ryd( 3p) 0.00174 0.72720 163 C 12 dxy Ryd( 3d) 0.00062 2.25836 164 C 12 dxz Ryd( 3d) 0.00048 2.06534 165 C 12 dyz Ryd( 3d) 0.00058 2.07548 166 C 12 dx2y2 Ryd( 3d) 0.00064 2.29983 167 C 12 dz2 Ryd( 3d) 0.00043 2.00962 168 C 13 S Cor( 1S) 1.99945 -10.15705 169 C 13 S Val( 2S) 0.93650 -0.21329 170 C 13 S Ryd( 3S) 0.00674 1.13818 171 C 13 S Ryd( 4S) 0.00012 3.66020 172 C 13 px Val( 2p) 0.83317 -0.00653 173 C 13 px Ryd( 3p) 0.01341 0.63739 174 C 13 py Val( 2p) 1.00007 -0.07668 175 C 13 py Ryd( 3p) 0.00323 0.79528 176 C 13 pz Val( 2p) 0.83376 -0.10703 177 C 13 pz Ryd( 3p) 0.00221 0.64523 178 C 13 dxy Ryd( 3d) 0.00163 2.37299 179 C 13 dxz Ryd( 3d) 0.00131 2.23808 180 C 13 dyz Ryd( 3d) 0.00089 2.11272 181 C 13 dx2y2 Ryd( 3d) 0.00184 2.43455 182 C 13 dz2 Ryd( 3d) 0.00047 2.10522 183 O 14 S Cor( 1S) 1.99982 -18.88925 184 O 14 S Val( 2S) 1.70559 -0.89302 185 O 14 S Ryd( 3S) 0.00086 1.74985 186 O 14 S Ryd( 4S) 0.00003 3.51382 187 O 14 px Val( 2p) 1.64746 -0.29207 188 O 14 px Ryd( 3p) 0.00089 1.19367 189 O 14 py Val( 2p) 1.69887 -0.26074 190 O 14 py Ryd( 3p) 0.00229 1.08544 191 O 14 pz Val( 2p) 1.44648 -0.25040 192 O 14 pz Ryd( 3p) 0.00102 1.02294 193 O 14 dxy Ryd( 3d) 0.00410 2.08900 194 O 14 dxz Ryd( 3d) 0.00386 1.97671 195 O 14 dyz Ryd( 3d) 0.00081 1.88395 196 O 14 dx2y2 Ryd( 3d) 0.00397 2.13161 197 O 14 dz2 Ryd( 3d) 0.00178 1.92833 198 H 15 S Val( 1S) 0.85324 0.02114 199 H 15 S Ryd( 2S) 0.00312 0.63062 200 H 16 S Val( 1S) 0.75805 0.07339 201 H 16 S Ryd( 2S) 0.00160 0.60296 202 H 17 S Val( 1S) 0.74039 0.07685 203 H 17 S Ryd( 2S) 0.00209 0.63077 204 H 18 S Val( 1S) 0.74818 0.06977 205 H 18 S Ryd( 2S) 0.00095 0.58404 206 H 19 S Val( 1S) 0.74925 0.06922 207 H 19 S Ryd( 2S) 0.00076 0.53479 208 H 20 S Val( 1S) 0.74838 0.07154 209 H 20 S Ryd( 2S) 0.00072 0.53490 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 12 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.22059 1.99910 4.20767 0.01383 6.22059 C 2 -0.20207 1.99910 4.18925 0.01373 6.20207 C 3 -0.20113 1.99907 4.18936 0.01270 6.20113 C 4 -0.05774 1.99895 4.04298 0.01581 6.05774 C 5 0.08184 1.99871 3.90011 0.01935 5.91816 C 6 -0.20639 1.99903 4.19289 0.01448 6.20639 H 7 0.27465 0.00000 0.72396 0.00139 0.72535 N 8 0.51153 1.99955 4.43780 0.05113 6.48847 O 9 -0.37804 1.99982 6.36313 0.01508 8.37804 O 10 -0.37591 1.99983 6.36134 0.01474 8.37591 C 11 -0.16031 1.99905 4.14723 0.01403 6.16031 C 12 -0.30644 1.99899 4.29269 0.01476 6.30644 C 13 0.36519 1.99945 3.60350 0.03186 5.63481 O 14 -0.51782 1.99982 6.49839 0.01961 8.51782 H 15 0.14364 0.00000 0.85324 0.00312 0.85636 H 16 0.24035 0.00000 0.75805 0.00160 0.75965 H 17 0.25751 0.00000 0.74039 0.00209 0.74249 H 18 0.25087 0.00000 0.74818 0.00095 0.74913 H 19 0.24999 0.00000 0.74925 0.00076 0.75001 H 20 0.25090 0.00000 0.74838 0.00072 0.74910 ======================================================================= * Total * -0.00000 25.99045 65.74780 0.26175 92.00000 Natural Population -------------------------------------------------------- Core 25.99045 ( 99.9633% of 26) Valence 65.74780 ( 99.6179% of 66) Natural Minimal Basis 91.73825 ( 99.7155% of 92) Natural Rydberg Basis 0.26175 ( 0.2845% of 92) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.97)2p( 3.24)3p( 0.01) C 2 [core]2S( 0.97)2p( 3.22)3p( 0.01) C 3 [core]2S( 0.95)2p( 3.23)3p( 0.01) C 4 [core]2S( 0.88)2p( 3.16)3p( 0.01) C 5 [core]2S( 0.87)2p( 3.03)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.23)3p( 0.01) H 7 1S( 0.72) N 8 [core]2S( 1.09)2p( 3.35)3S( 0.01)3p( 0.03)3d( 0.02) O 9 [core]2S( 1.75)2p( 4.61)3p( 0.01)3d( 0.01) O 10 [core]2S( 1.75)2p( 4.61)3p( 0.01)3d( 0.01) C 11 [core]2S( 0.96)2p( 3.19)3p( 0.01) C 12 [core]2S( 1.01)2p( 3.28)3p( 0.01) C 13 [core]2S( 0.94)2p( 2.67)3S( 0.01)3p( 0.02)3d( 0.01) O 14 [core]2S( 1.71)2p( 4.79)3d( 0.01) H 15 1S( 0.85) H 16 1S( 0.76) H 17 1S( 0.74) H 18 1S( 0.75) H 19 1S( 0.75) H 20 1S( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 85.80217 6.19783 13 24 0 9 11 8 0.77 2(2) 1.90 85.80217 6.19783 13 24 0 9 11 8 0.77 3(1) 1.80 87.51624 4.48376 13 23 0 10 4 6 0.49 4(2) 1.80 87.51182 4.48818 13 23 0 10 4 6 0.50 5(3) 1.80 87.51624 4.48376 13 23 0 10 4 6 0.49 6(1) 1.70 87.51624 4.48376 13 23 0 10 4 6 0.49 7(2) 1.70 87.51182 4.48818 13 23 0 10 4 6 0.50 8(3) 1.70 87.51624 4.48376 13 23 0 10 4 6 0.49 9(1) 1.60 89.38728 2.61272 13 26 0 7 1 6 0.49 10(2) 1.60 89.38286 2.61714 13 26 0 7 1 6 0.50 11(3) 1.60 89.38728 2.61272 13 26 0 7 1 6 0.49 12(1) 1.50 89.38728 2.61272 13 26 0 7 1 6 0.49 13(2) 1.50 89.38286 2.61714 13 26 0 7 1 6 0.50 14(3) 1.50 89.38728 2.61272 13 26 0 7 1 6 0.49 15(1) 1.60 89.38728 2.61272 13 26 0 7 1 6 0.49 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 12 -------------------------------------------------------- Core 25.99047 ( 99.963% of 26) Valence Lewis 63.39681 ( 96.056% of 66) ================== ============================ Total Lewis 89.38728 ( 97.160% of 92) ----------------------------------------------------- Valence non-Lewis 2.43136 ( 2.643% of 92) Rydberg non-Lewis 0.18136 ( 0.197% of 92) ================== ============================ Total non-Lewis 2.61272 ( 2.840% of 92) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98156) BD ( 1) C 1 - C 2 ( 49.96%) 0.7068* C 1 s( 34.95%)p 1.86( 65.01%)d 0.00( 0.04%) -0.0000 0.5911 -0.0078 0.0006 -0.6654 0.0045 0.4500 0.0371 0.0591 -0.0005 -0.0138 -0.0026 0.0013 0.0092 -0.0111 ( 50.04%) 0.7074* C 2 s( 34.98%)p 1.86( 64.98%)d 0.00( 0.04%) -0.0000 0.5914 -0.0076 0.0005 0.6880 0.0307 -0.4122 0.0197 -0.0722 -0.0027 -0.0159 -0.0024 0.0016 0.0049 -0.0110 2. (1.97691) BD ( 1) C 1 - C 6 ( 49.50%) 0.7036* C 1 s( 34.79%)p 1.87( 65.17%)d 0.00( 0.04%) 0.0000 0.5898 -0.0083 0.0009 -0.0212 0.0323 -0.8061 -0.0176 0.0095 -0.0030 0.0044 -0.0004 -0.0007 -0.0165 -0.0117 ( 50.50%) 0.7106* C 6 s( 35.71%)p 1.80( 64.25%)d 0.00( 0.04%) -0.0001 0.5975 -0.0110 -0.0002 0.0566 0.0346 0.7987 0.0114 -0.0035 -0.0032 -0.0023 -0.0001 0.0001 -0.0158 -0.0109 3. (1.63671) BD ( 2) C 1 - C 6 ( 51.22%) 0.7157* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0001 -0.0020 -0.0000 0.0000 0.0919 -0.0017 0.0078 0.0002 0.9954 -0.0112 -0.0016 -0.0126 -0.0172 -0.0010 0.0023 ( 48.78%) 0.6984* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0039 -0.0007 -0.0003 0.0939 -0.0008 0.0007 -0.0012 0.9953 -0.0049 0.0019 -0.0114 0.0188 -0.0015 0.0015 4. (1.98219) BD ( 1) C 1 - H 20 ( 62.62%) 0.7913* C 1 s( 30.22%)p 2.31( 69.73%)d 0.00( 0.05%) -0.0003 0.5496 0.0125 -0.0011 0.7394 -0.0141 0.3813 -0.0070 -0.0701 0.0013 0.0151 -0.0031 -0.0014 0.0111 -0.0117 ( 37.38%) 0.6114* H 20 s(100.00%) 1.0000 0.0015 5. (1.98098) BD ( 1) C 2 - C 3 ( 49.75%) 0.7054* C 2 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.04%) -0.0000 0.5925 -0.0088 0.0005 -0.7164 -0.0290 -0.3591 0.0214 0.0696 0.0033 0.0152 -0.0027 -0.0016 0.0072 -0.0112 ( 50.25%) 0.7088* C 3 s( 35.77%)p 1.79( 64.20%)d 0.00( 0.04%) -0.0000 0.5979 -0.0116 0.0002 0.7025 -0.0014 0.3758 0.0367 -0.0769 -0.0000 0.0117 -0.0032 -0.0014 0.0113 -0.0106 6. (1.64402) BD ( 2) C 2 - C 3 ( 49.09%) 0.7006* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0014 -0.0009 -0.0002 0.1001 -0.0018 -0.0091 0.0007 0.9946 -0.0102 -0.0017 -0.0111 -0.0184 -0.0013 0.0022 ( 50.91%) 0.7135* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 0.0041 -0.0010 0.0000 0.1144 -0.0031 -0.0172 -0.0008 0.9930 -0.0046 -0.0008 0.0198 -0.0019 0.0018 -0.0040 7. (1.98191) BD ( 1) C 2 - H 19 ( 62.57%) 0.7910* C 2 s( 29.87%)p 2.35( 70.08%)d 0.00( 0.05%) -0.0003 0.5464 0.0129 -0.0008 0.0325 0.0001 0.8363 -0.0167 0.0051 -0.0005 0.0012 -0.0001 0.0002 -0.0192 -0.0122 ( 37.43%) 0.6118* H 19 s(100.00%) 1.0000 0.0014 8. (1.96852) BD ( 1) C 3 - C 4 ( 48.42%) 0.6958* C 3 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0001 0.5869 -0.0044 0.0027 -0.0690 -0.0199 -0.8061 -0.0061 -0.0085 0.0033 0.0005 -0.0001 0.0009 -0.0170 -0.0120 ( 51.58%) 0.7182* C 4 s( 33.71%)p 1.97( 66.25%)d 0.00( 0.03%) -0.0003 0.5806 -0.0009 0.0001 0.0549 -0.0144 0.8119 0.0046 -0.0077 0.0034 0.0045 -0.0008 -0.0006 -0.0143 -0.0106 9. (1.98026) BD ( 1) C 3 - H 18 ( 62.61%) 0.7912* C 3 s( 29.74%)p 2.36( 70.21%)d 0.00( 0.05%) 0.0004 -0.5452 -0.0123 0.0022 0.6979 -0.0171 -0.4553 0.0005 -0.0861 0.0000 0.0171 0.0043 -0.0028 -0.0079 0.0117 ( 37.39%) 0.6115* H 18 s(100.00%) -1.0000 -0.0018 10. (1.97195) BD ( 1) C 4 - C 5 ( 50.09%) 0.7078* C 4 s( 33.34%)p 2.00( 66.62%)d 0.00( 0.04%) -0.0001 0.5774 -0.0023 0.0011 0.6714 -0.0093 -0.4590 -0.0088 -0.0675 -0.0020 -0.0153 -0.0018 0.0012 0.0066 -0.0115 ( 49.91%) 0.7064* C 5 s( 38.14%)p 1.62( 61.83%)d 0.00( 0.03%) -0.0002 0.6175 0.0007 0.0023 -0.6991 0.0023 0.3541 -0.0111 0.0629 0.0004 -0.0119 -0.0025 0.0003 0.0104 -0.0096 11. (1.62417) BD ( 2) C 4 - C 5 ( 46.43%) 0.6814* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 -0.0054 0.0003 -0.0005 0.1087 -0.0013 0.0059 0.0013 0.9938 0.0088 -0.0008 0.0180 -0.0033 0.0022 -0.0012 ( 53.57%) 0.7319* C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0001 0.0035 0.0007 0.0001 0.0820 0.0028 -0.0212 0.0012 0.9963 0.0038 0.0014 -0.0087 0.0066 -0.0011 0.0012 12. (1.97578) BD ( 1) C 4 - C 11 ( 51.74%) 0.7193* C 4 s( 32.90%)p 2.04( 67.07%)d 0.00( 0.03%) -0.0001 0.5736 0.0016 -0.0010 -0.7306 0.0115 -0.3599 -0.0020 0.0852 0.0019 0.0122 -0.0042 -0.0015 0.0087 -0.0101 ( 48.26%) 0.6947* C 11 s( 32.83%)p 2.04( 67.13%)d 0.00( 0.05%) 0.0001 0.5729 -0.0041 0.0005 0.7392 0.0043 0.3336 -0.0080 -0.1162 0.0079 0.0138 -0.0038 -0.0042 0.0113 -0.0101 13. (1.97472) BD ( 1) C 5 - C 6 ( 51.20%) 0.7156* C 5 s( 37.69%)p 1.65( 62.27%)d 0.00( 0.03%) -0.0003 0.6139 -0.0033 0.0007 0.7100 0.0100 0.3398 -0.0150 -0.0534 -0.0014 0.0110 -0.0021 -0.0004 0.0109 -0.0091 ( 48.80%) 0.6986* C 6 s( 33.66%)p 1.97( 66.29%)d 0.00( 0.05%) 0.0000 0.5801 -0.0081 0.0021 -0.7148 0.0015 -0.3827 -0.0237 0.0700 -0.0004 0.0136 -0.0031 -0.0013 0.0112 -0.0124 14. (1.98918) BD ( 1) C 5 - N 8 ( 37.73%) 0.6142* C 5 s( 24.10%)p 3.14( 75.76%)d 0.01( 0.14%) -0.0002 0.4908 -0.0077 -0.0041 -0.0092 -0.0001 -0.8702 -0.0009 -0.0196 -0.0008 0.0002 -0.0016 0.0021 -0.0326 -0.0177 ( 62.27%) 0.7891* N 8 s( 36.23%)p 1.76( 63.74%)d 0.00( 0.03%) 0.0001 0.6003 0.0435 -0.0036 -0.0174 0.0011 0.7967 -0.0300 0.0381 -0.0010 -0.0010 -0.0023 0.0011 -0.0173 -0.0051 15. (1.97740) BD ( 1) C 6 - H 7 ( 63.83%) 0.7990* C 6 s( 30.60%)p 2.27( 69.36%)d 0.00( 0.05%) -0.0003 0.5530 0.0139 -0.0016 0.6895 -0.0096 -0.4625 0.0141 -0.0625 0.0020 -0.0171 -0.0028 0.0020 0.0050 -0.0116 ( 36.17%) 0.6014* H 7 s(100.00%) 1.0000 0.0030 16. (1.99436) BD ( 1) N 8 - O 9 ( 48.44%) 0.6960* N 8 s( 31.70%)p 2.15( 68.19%)d 0.00( 0.11%) -0.0000 0.5623 -0.0277 0.0035 -0.6862 -0.0312 -0.4313 -0.0414 -0.1485 -0.0148 0.0251 0.0034 0.0055 0.0159 -0.0138 ( 51.56%) 0.7180* O 9 s( 24.55%)p 3.07( 75.31%)d 0.01( 0.14%) 0.0000 0.4940 -0.0385 0.0016 0.6947 -0.0212 0.3979 -0.0046 0.3341 -0.0072 0.0256 0.0174 0.0115 0.0150 -0.0098 17. (1.99562) BD ( 1) N 8 - O 10 ( 48.57%) 0.6969* N 8 s( 31.90%)p 2.13( 67.99%)d 0.00( 0.11%) -0.0000 0.5641 -0.0284 0.0040 0.7084 0.0314 -0.4127 -0.0423 0.0692 0.0120 -0.0239 0.0044 -0.0038 0.0168 -0.0130 ( 51.43%) 0.7171* O 10 s( 24.88%)p 3.01( 74.98%)d 0.01( 0.14%) 0.0000 0.4974 -0.0379 0.0018 -0.7207 0.0202 0.3984 -0.0040 -0.2667 0.0062 -0.0263 0.0141 -0.0095 0.0166 -0.0124 18. (1.98560) BD ( 2) N 8 - O 10 ( 40.17%) 0.6338* N 8 s( 0.05%)p99.99( 99.68%)d 5.33( 0.27%) 0.0000 0.0224 -0.0031 0.0020 -0.1532 0.0163 -0.0671 0.0011 0.9839 -0.0216 -0.0010 0.0421 -0.0216 -0.0121 0.0187 ( 59.83%) 0.7735* O 10 s( 0.21%)p99.99( 99.54%)d 1.16( 0.25%) -0.0000 0.0459 -0.0038 0.0005 -0.3281 0.0048 -0.0205 0.0004 0.9419 -0.0138 -0.0074 -0.0363 0.0242 0.0134 -0.0177 19. (1.98320) BD ( 1) C 11 - C 12 ( 50.54%) 0.7109* C 11 s( 37.94%)p 1.63( 62.03%)d 0.00( 0.04%) -0.0000 0.6157 -0.0162 0.0005 -0.6703 -0.0226 0.3542 -0.0021 -0.2120 -0.0080 -0.0128 0.0076 -0.0052 0.0074 -0.0077 ( 49.46%) 0.7032* C 12 s( 37.66%)p 1.65( 62.30%)d 0.00( 0.04%) 0.0000 0.6133 -0.0196 0.0016 0.6812 0.0201 -0.2735 -0.0050 0.2894 0.0012 -0.0106 0.0102 -0.0058 0.0096 -0.0061 20. (1.83894) BD ( 2) C 11 - C 12 ( 47.71%) 0.6907* C 11 s( 0.13%)p99.99( 99.80%)d 0.49( 0.06%) -0.0001 -0.0360 0.0057 0.0010 -0.0534 0.0045 0.4839 -0.0097 0.8723 -0.0060 -0.0110 -0.0159 0.0080 -0.0049 -0.0137 ( 52.29%) 0.7231* C 12 s( 0.08%)p99.99( 99.86%)d 0.81( 0.06%) -0.0002 -0.0270 0.0052 0.0003 -0.1161 -0.0013 0.5347 -0.0087 0.8361 -0.0139 0.0101 0.0120 -0.0072 0.0060 0.0166 21. (1.97254) BD ( 1) C 11 - H 17 ( 63.10%) 0.7944* C 11 s( 29.11%)p 2.43( 70.84%)d 0.00( 0.06%) 0.0004 -0.5392 -0.0167 0.0008 0.0231 -0.0006 0.7266 -0.0101 -0.4240 0.0041 -0.0014 -0.0005 0.0182 0.0142 0.0043 ( 36.90%) 0.6074* H 17 s(100.00%) -1.0000 -0.0049 22. (1.98569) BD ( 1) C 12 - C 13 ( 52.46%) 0.7243* C 12 s( 31.97%)p 2.13( 67.99%)d 0.00( 0.04%) -0.0001 0.5654 -0.0033 -0.0000 -0.7214 -0.0164 -0.3680 0.0108 0.1534 -0.0066 0.0147 -0.0066 -0.0050 0.0084 -0.0094 ( 47.54%) 0.6895* C 13 s( 36.81%)p 1.72( 63.14%)d 0.00( 0.06%) 0.0002 0.6067 0.0022 0.0007 0.6743 0.0018 0.3843 0.0061 -0.1699 -0.0044 0.0178 -0.0082 -0.0008 0.0103 -0.0085 23. (1.97885) BD ( 1) C 12 - H 16 ( 62.25%) 0.7890* C 12 s( 30.32%)p 2.30( 69.63%)d 0.00( 0.05%) -0.0004 0.5504 0.0144 -0.0022 -0.0238 -0.0097 0.7090 -0.0110 -0.4391 0.0018 -0.0011 0.0012 -0.0184 -0.0132 -0.0030 ( 37.75%) 0.6144* H 16 s(100.00%) 1.0000 0.0036 24. (1.99755) BD ( 1) C 13 - O 14 ( 34.29%) 0.5856* C 13 s( 31.42%)p 2.18( 68.46%)d 0.00( 0.11%) 0.0000 -0.5571 0.0622 0.0055 0.7295 0.0732 -0.2922 -0.0162 0.2474 0.0148 0.0208 -0.0160 0.0034 -0.0185 0.0102 ( 65.71%) 0.8106* O 14 s( 41.40%)p 1.41( 58.22%)d 0.01( 0.38%) -0.0000 -0.6432 0.0181 0.0004 -0.6761 0.0093 0.2853 -0.0065 -0.2088 0.0043 0.0350 -0.0266 0.0079 -0.0361 0.0222 25. (1.97061) BD ( 2) C 13 - O 14 ( 34.56%) 0.5879* C 13 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) -0.0000 0.0067 0.0003 0.0005 -0.0809 0.0013 0.5094 -0.0163 0.8552 -0.0279 -0.0178 -0.0267 0.0083 -0.0062 -0.0191 ( 65.44%) 0.8090* O 14 s( 0.01%)p 1.00( 99.66%)d 0.00( 0.33%) 0.0000 0.0078 -0.0004 -0.0002 -0.0609 0.0005 0.5030 -0.0056 0.8601 -0.0098 0.0270 0.0433 -0.0091 0.0070 0.0237 26. (1.98811) BD ( 1) C 13 - H 15 ( 59.01%) 0.7682* C 13 s( 31.84%)p 2.14( 68.08%)d 0.00( 0.08%) -0.0003 0.5633 0.0331 0.0019 0.0036 -0.0238 -0.7102 0.0157 0.4189 -0.0120 -0.0050 0.0025 -0.0195 -0.0188 -0.0009 ( 40.99%) 0.6402* H 15 s(100.00%) 0.9999 0.0121 27. (1.99910) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 28. (1.99910) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 29. (1.99907) CR ( 1) C 3 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 30. (1.99894) CR ( 1) C 4 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 31. (1.99871) CR ( 1) C 5 s(100.00%) 1.0000 0.0004 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 32. (1.99903) CR ( 1) C 6 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 33. (1.99955) CR ( 1) N 8 s(100.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 34. (1.99982) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 35. (1.99983) CR ( 1) O 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 36. (1.99905) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 37. (1.99899) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 -0.0000 0.0004 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 38. (1.99945) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 -0.0000 -0.0003 0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 39. (1.99982) CR ( 1) O 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 40. (1.97947) LP ( 1) O 9 s( 74.86%)p 0.34( 25.14%)d 0.00( 0.00%) -0.0003 0.8651 0.0101 -0.0007 -0.3894 0.0035 -0.2926 0.0021 -0.1187 0.0015 -0.0044 -0.0029 -0.0016 -0.0002 0.0040 41. (1.89409) LP ( 2) O 9 s( 0.35%)p99.99( 99.55%)d 0.28( 0.10%) -0.0001 0.0592 0.0055 -0.0014 -0.4857 -0.0046 0.8649 0.0087 -0.1071 0.0008 0.0146 -0.0062 0.0060 -0.0264 -0.0032 42. (1.43886) LP ( 3) O 9 s( 0.37%)p99.99( 99.42%)d 0.57( 0.21%) -0.0000 0.0607 -0.0060 0.0007 0.3563 -0.0008 0.0811 -0.0006 -0.9277 -0.0031 0.0117 -0.0304 -0.0227 0.0106 -0.0209 43. (1.98115) LP ( 1) O 10 s( 74.95%)p 0.33( 25.04%)d 0.00( 0.00%) -0.0003 0.8657 0.0102 -0.0008 0.4186 -0.0030 -0.2561 0.0018 0.0982 -0.0006 0.0044 -0.0026 0.0008 -0.0015 0.0043 44. (1.89531) LP ( 2) O 10 s( 0.08%)p99.99( 99.82%)d 1.31( 0.10%) -0.0001 0.0273 0.0036 -0.0017 0.4415 0.0046 0.8797 0.0081 0.1716 0.0005 -0.0162 -0.0071 -0.0029 -0.0258 -0.0034 45. (1.98371) LP ( 1) O 14 s( 58.57%)p 0.71( 41.38%)d 0.00( 0.05%) -0.0004 0.7653 0.0099 0.0002 -0.5734 -0.0003 0.2286 0.0002 -0.1811 -0.0000 0.0108 -0.0091 0.0054 -0.0127 0.0095 46. (1.88691) LP ( 2) O 14 s( 0.01%)p 1.00( 99.77%)d 0.00( 0.22%) 0.0000 0.0066 0.0065 0.0008 0.4547 0.0061 0.7813 0.0090 -0.4248 -0.0048 0.0257 -0.0121 0.0170 0.0313 -0.0100 47. (0.00474) RY*( 1) C 1 s( 0.42%)p99.99( 91.82%)d18.66( 7.76%) 0.0000 -0.0136 0.0614 0.0144 0.0292 0.8466 0.0149 0.4402 -0.0023 -0.0821 -0.2233 0.0199 0.0230 -0.1609 0.0305 48. (0.00282) RY*( 2) C 1 s( 0.10%)p99.99( 98.72%)d12.44( 1.19%) -0.0000 -0.0002 0.0308 -0.0017 0.0180 -0.4575 -0.0366 0.8804 -0.0019 0.0336 0.0617 0.0106 -0.0072 -0.0887 0.0039 49. (0.00054) RY*( 3) C 1 s( 0.03%)p46.34( 1.38%)d99.99( 98.59%) 0.0000 0.0002 0.0155 -0.0076 -0.0008 0.0100 -0.0000 -0.0015 -0.0087 0.1168 -0.0942 0.4198 -0.8923 0.0381 -0.0566 50. (0.00047) RY*( 4) C 1 s( 0.14%)p99.99( 89.26%)d75.55( 10.60%) -0.0000 -0.0001 0.0355 0.0118 -0.0011 -0.0878 -0.0006 -0.0092 -0.0059 -0.9406 -0.0056 0.3143 0.0309 0.0464 -0.0634 51. (0.00026) RY*( 5) C 1 s( 97.50%)p 0.00( 0.27%)d 0.02( 2.23%) -0.0000 0.0024 0.9819 0.1040 -0.0175 -0.0048 -0.0091 -0.0330 0.0021 0.0350 0.0947 -0.0273 0.0026 0.1122 0.0016 52. (0.00011) RY*( 6) C 1 s( 0.61%)p 2.04( 1.24%)d99.99( 98.15%) 0.0000 0.0001 0.0240 0.0742 -0.0125 0.0536 0.0238 -0.0935 0.0017 -0.0094 0.6001 0.1086 -0.0462 -0.7794 -0.0009 53. (0.00005) RY*( 7) C 1 s( 55.74%)p 0.01( 0.62%)d 0.78( 43.64%) 54. (0.00001) RY*( 8) C 1 s( 9.51%)p 0.79( 7.49%)d 8.72( 83.00%) 55. (0.00000) RY*( 9) C 1 s( 0.24%)p37.81( 9.06%)d99.99( 90.70%) 56. (0.00001) RY*(10) C 1 s( 35.76%)p 0.01( 0.26%)d 1.79( 63.98%) 57. (0.00476) RY*( 1) C 2 s( 0.33%)p99.99( 92.10%)d23.12( 7.57%) 0.0000 -0.0131 0.0531 0.0167 0.0013 0.0257 0.0335 0.9587 -0.0002 0.0144 -0.0210 -0.0255 0.0026 0.2715 0.0291 58. (0.00289) RY*( 2) C 2 s( 0.36%)p99.99( 98.38%)d 3.51( 1.26%) 0.0000 -0.0002 0.0597 0.0056 -0.0394 0.9834 0.0003 -0.0307 0.0047 -0.1194 0.1100 0.0100 -0.0090 0.0186 0.0048 59. (0.00063) RY*( 3) C 2 s( 0.41%)p 0.77( 0.32%)d99.99( 99.27%) -0.0000 0.0004 0.0640 0.0046 0.0016 -0.0208 -0.0012 -0.0006 0.0100 -0.0512 -0.0065 0.9774 -0.0389 0.1027 -0.1592 60. (0.00035) RY*( 4) C 2 s( 0.57%)p99.99( 89.02%)d18.40( 10.41%) -0.0000 0.0004 0.0743 -0.0116 0.0006 -0.1188 -0.0017 0.0133 -0.0044 -0.9359 0.0400 -0.0401 0.3172 -0.0054 0.0169 61. (0.00023) RY*( 5) C 2 s( 96.96%)p 0.01( 0.92%)d 0.02( 2.12%) -0.0000 0.0027 0.9817 0.0760 0.0010 -0.0496 -0.0200 -0.0183 0.0002 0.0775 0.0095 -0.0456 -0.0267 -0.1341 0.0180 62. (0.00011) RY*( 6) C 2 s( 0.26%)p 4.87( 1.29%)d99.99( 98.45%) -0.0000 0.0012 -0.0127 0.0498 0.0265 -0.1090 -0.0002 -0.0015 -0.0031 0.0172 0.9808 0.0016 -0.1104 0.0849 0.0567 63. (0.00005) RY*( 7) C 2 s( 51.48%)p 0.01( 0.52%)d 0.93( 48.00%) 64. (0.00001) RY*( 8) C 2 s( 8.02%)p 0.92( 7.40%)d10.55( 84.58%) 65. (0.00000) RY*( 9) C 2 s( 0.07%)p99.99( 10.16%)d99.99( 89.77%) 66. (0.00001) RY*(10) C 2 s( 41.58%)p 0.00( 0.05%)d 1.40( 58.38%) 67. (0.00458) RY*( 1) C 3 s( 0.01%)p99.99( 92.89%)d99.99( 7.10%) -0.0000 0.0107 0.0025 -0.0015 0.0275 0.8175 -0.0135 -0.4998 -0.0018 -0.0999 -0.2374 -0.0182 0.0283 0.1124 -0.0283 68. (0.00274) RY*( 2) C 3 s( 0.22%)p99.99( 97.86%)d 8.61( 1.92%) -0.0000 -0.0131 0.0422 0.0164 -0.0142 0.5185 -0.0253 0.8417 0.0034 -0.0193 -0.0401 0.0203 0.0216 -0.1285 0.0127 69. (0.00058) RY*( 3) C 3 s( 4.35%)p 0.81( 3.51%)d21.18( 92.14%) -0.0000 0.0005 0.2019 0.0522 0.0028 -0.0405 0.0008 -0.0122 -0.0101 -0.1821 0.0544 0.5110 0.8049 0.0467 -0.0856 70. (0.00041) RY*( 4) C 3 s( 0.72%)p99.99( 85.56%)d18.97( 13.72%) -0.0000 0.0015 0.0836 0.0155 0.0019 -0.1133 0.0003 0.0285 0.0021 -0.9176 -0.1044 -0.3225 -0.0062 -0.1135 0.0967 71. (0.00034) RY*( 5) C 3 s( 90.36%)p 0.03( 2.38%)d 0.08( 7.26%) -0.0000 0.0038 0.9425 0.1237 0.0195 -0.0409 -0.0009 -0.0391 -0.0003 0.1421 -0.1751 -0.0335 -0.1706 -0.0929 0.0557 72. (0.00010) RY*( 6) C 3 s( 3.66%)p 0.46( 1.69%)d25.84( 94.65%) -0.0000 0.0007 0.1520 0.1163 -0.0109 0.0677 -0.0208 0.0960 0.0050 -0.0502 0.4464 -0.2208 0.0250 0.8238 0.1388 73. (0.00005) RY*( 7) C 3 s( 62.74%)p 0.00( 0.14%)d 0.59( 37.11%) 74. (0.00004) RY*( 8) C 3 s( 1.42%)p 4.60( 6.52%)d64.95( 92.06%) 75. (0.00001) RY*( 9) C 3 s( 3.49%)p 2.65( 9.23%)d25.04( 87.29%) 76. (0.00001) RY*(10) C 3 s( 33.06%)p 0.01( 0.35%)d 2.01( 66.58%) 77. (0.00610) RY*( 1) C 4 s( 0.49%)p99.99( 96.85%)d 5.45( 2.66%) -0.0000 -0.0034 0.0657 0.0235 -0.0031 0.0184 0.0049 -0.9509 -0.0000 0.2530 0.0035 -0.0255 -0.0494 -0.1523 0.0169 78. (0.00522) RY*( 2) C 4 s( 0.57%)p99.99( 94.53%)d 8.66( 4.91%) -0.0000 -0.0063 0.0734 0.0157 -0.0195 -0.9661 -0.0094 -0.0428 0.0008 -0.0981 -0.2073 0.0548 0.0545 -0.0089 0.0061 79. (0.00121) RY*( 3) C 4 s( 1.12%)p77.25( 86.37%)d11.19( 12.51%) 0.0000 -0.0009 0.1057 -0.0040 -0.0007 -0.0821 -0.0053 0.2621 -0.0084 0.8878 -0.1486 -0.0502 -0.3149 -0.0158 0.0328 80. (0.00074) RY*( 4) C 4 s( 1.76%)p 0.69( 1.22%)d55.10( 97.02%) 0.0000 0.0005 0.1322 0.0112 0.0004 0.0078 -0.0034 -0.0068 -0.0156 -0.1087 0.1533 0.8261 -0.4856 -0.0723 -0.1523 81. (0.00050) RY*( 5) C 4 s( 33.14%)p 0.14( 4.64%)d 1.88( 62.21%) 0.0000 0.0012 0.5741 0.0432 0.0056 0.0059 -0.0075 0.0929 -0.0038 0.1941 0.3075 0.2291 0.6435 -0.2459 -0.0230 82. (0.00031) RY*( 6) C 4 s( 63.60%)p 0.11( 6.72%)d 0.47( 29.68%) -0.0000 0.0006 0.7897 -0.1114 0.0027 0.0718 0.0068 -0.0184 0.0058 -0.2482 -0.1326 -0.3254 -0.3619 0.2051 0.0161 83. (0.00013) RY*( 7) C 4 s( 1.13%)p 3.31( 3.76%)d83.83( 95.11%) -0.0000 -0.0024 0.0152 0.1054 0.0000 0.0194 0.0170 -0.1231 -0.0065 0.1475 -0.0442 0.2192 0.2389 0.9099 -0.1267 84. (0.00010) RY*( 8) C 4 s( 4.35%)p 1.15( 4.98%)d20.85( 90.67%) 0.0000 -0.0024 -0.0527 0.2017 0.0145 -0.2201 -0.0050 0.0047 0.0024 0.0327 0.8687 -0.2625 -0.2358 0.1538 0.0631 85. (0.00006) RY*( 9) C 4 s( 73.81%)p 0.01( 0.97%)d 0.34( 25.22%) 86. (0.00002) RY*(10) C 4 s( 20.08%)p 0.00( 0.06%)d 3.98( 79.87%) 87. (0.00766) RY*( 1) C 5 s( 0.08%)p99.99( 99.29%)d 7.75( 0.63%) -0.0000 -0.0059 0.0236 0.0149 -0.0039 0.9835 -0.0029 0.0841 -0.0030 0.1359 -0.0753 -0.0014 0.0045 -0.0244 -0.0021 88. (0.00597) RY*( 2) C 5 s( 1.17%)p78.30( 91.85%)d 5.94( 6.97%) -0.0000 -0.0145 0.1056 -0.0190 -0.0026 0.0793 -0.0185 -0.9544 0.0008 0.0315 -0.0276 -0.0083 -0.0006 0.2607 0.0303 89. (0.00123) RY*( 3) C 5 s( 20.62%)p 3.25( 66.98%)d 0.60( 12.40%) 0.0000 0.0054 0.4540 -0.0046 0.0007 -0.1176 -0.0024 0.0658 -0.0036 0.8072 0.1237 -0.2064 -0.2555 -0.0025 0.0294 90. (0.00107) RY*( 4) C 5 s( 77.51%)p 0.24( 18.44%)d 0.05( 4.06%) 0.0000 0.0066 0.8802 0.0137 0.0026 0.0265 -0.0058 0.0968 0.0009 -0.4174 -0.0290 0.1426 0.1312 0.0398 0.0246 91. (0.00080) RY*( 5) C 5 s( 0.15%)p22.07( 3.41%)d99.99( 96.44%) -0.0000 -0.0014 0.0339 -0.0198 0.0005 0.0160 0.0029 -0.0171 -0.0091 -0.1828 -0.0697 -0.9374 0.2131 -0.1145 0.1493 92. (0.00027) RY*( 6) C 5 s( 0.74%)p 3.21( 2.39%)d99.99( 96.87%) -0.0000 -0.0014 -0.0219 0.0834 -0.0166 0.0927 0.0010 -0.0371 -0.0004 -0.1167 0.9820 -0.0371 0.0437 -0.0319 -0.0024 93. (0.00026) RY*( 7) C 5 s( 0.01%)p99.99( 10.92%)d99.99( 89.07%) -0.0000 -0.0011 0.0101 0.0047 -0.0005 0.0484 -0.0003 -0.0176 0.0061 -0.3264 -0.0098 -0.1433 -0.9313 -0.0490 -0.0207 94. (0.00021) RY*( 8) C 5 s( 0.60%)p10.97( 6.59%)d99.99( 92.81%) 0.0000 -0.0109 0.0687 -0.0343 0.0008 -0.0088 0.0332 -0.2532 0.0007 0.0254 -0.0303 0.0893 0.0367 -0.9286 -0.2358 95. (0.00006) RY*( 9) C 5 s( 78.40%)p 0.00( 0.24%)d 0.27( 21.36%) 96. (0.00002) RY*(10) C 5 s( 20.78%)p 0.00( 0.05%)d 3.81( 79.17%) 97. (0.00502) RY*( 1) C 6 s( 0.07%)p99.99( 97.11%)d40.81( 2.82%) -0.0000 -0.0055 -0.0126 0.0224 0.0298 0.4322 -0.0051 -0.8836 -0.0042 -0.0519 0.1532 0.0064 0.0016 -0.0649 0.0212 98. (0.00367) RY*( 2) C 6 s( 0.32%)p99.99( 96.08%)d11.23( 3.60%) -0.0000 -0.0132 0.0544 0.0084 -0.0039 0.8635 -0.0319 0.4568 0.0015 -0.0737 0.1832 -0.0014 -0.0334 0.0251 0.0260 99. (0.00078) RY*( 3) C 6 s( 0.44%)p94.48( 41.43%)d99.99( 58.13%) 0.0000 -0.0003 0.0602 0.0276 0.0003 0.0474 0.0018 -0.0224 0.0086 0.6415 -0.0407 -0.4856 -0.5828 -0.0368 0.0524 100. (0.00050) RY*( 4) C 6 s( 4.15%)p12.29( 50.95%)d10.83( 44.90%) 0.0000 0.0015 0.2015 0.0295 -0.0013 -0.0785 0.0025 -0.0115 0.0078 -0.7093 -0.0700 -0.1219 -0.6543 -0.0115 0.0311 101. (0.00040) RY*( 5) C 6 s( 90.79%)p 0.01( 1.34%)d 0.09( 7.87%) 0.0000 0.0035 0.9481 0.0948 -0.0131 -0.0152 0.0169 -0.0476 -0.0004 0.1023 -0.0446 0.0247 0.1842 0.2050 -0.0110 102. (0.00009) RY*( 6) C 6 s( 2.11%)p 0.81( 1.70%)d45.48( 96.18%) 103. (0.00004) RY*( 7) C 6 s( 63.30%)p 0.00( 0.21%)d 0.58( 36.49%) 104. (0.00005) RY*( 8) C 6 s( 2.61%)p 1.78( 4.64%)d35.59( 92.75%) 105. (0.00001) RY*( 9) C 6 s( 0.03%)p99.99( 6.64%)d99.99( 93.33%) 106. (0.00001) RY*(10) C 6 s( 36.21%)p 0.00( 0.03%)d 1.76( 63.76%) 107. (0.00140) RY*( 1) H 7 s(100.00%) -0.0030 1.0000 108. (0.01592) RY*( 1) N 8 s( 0.02%)p99.99( 96.65%)d99.99( 3.33%) -0.0000 0.0004 0.0153 -0.0026 0.0499 -0.9629 0.0001 -0.0035 0.0215 -0.1909 0.1671 -0.0022 0.0727 0.0045 0.0011 109. (0.00965) RY*( 2) N 8 s( 8.54%)p 6.71( 57.34%)d 3.99( 34.12%) 0.0000 0.0557 0.2717 0.0921 0.0013 -0.0132 -0.0403 0.7552 -0.0069 0.0360 -0.0361 -0.0684 0.0194 -0.5786 0.0038 110. (0.00865) RY*( 3) N 8 s( 0.65%)p 0.86( 0.56%)d99.99( 98.79%) -0.0000 -0.0019 0.0755 -0.0287 -0.0055 0.0138 -0.0043 0.0523 0.0483 0.0173 0.0532 -0.8711 0.0494 0.1979 -0.4296 111. (0.00332) RY*( 4) N 8 s( 18.77%)p 0.98( 18.45%)d 3.34( 62.78%) -0.0000 0.0221 0.3768 0.2128 -0.0034 -0.0206 -0.0036 0.4263 -0.0007 0.0488 -0.0837 0.2381 -0.0405 0.7484 -0.0480 112. (0.00291) RY*( 5) N 8 s( 0.19%)p28.23( 5.35%)d99.99( 94.46%) -0.0000 0.0035 0.0274 0.0336 0.0270 0.1997 0.0008 0.0707 0.0017 -0.0889 0.9400 0.0809 0.2294 0.0402 0.0112 113. (0.00137) RY*( 6) N 8 s( 0.11%)p99.99( 31.61%)d99.99( 68.28%) 0.0000 0.0011 -0.0227 0.0249 0.0110 0.0704 0.0035 0.0476 -0.0274 -0.5550 0.1295 -0.0143 -0.8121 -0.0146 -0.0783 114. (0.00029) RY*( 7) N 8 s( 72.51%)p 0.11( 7.86%)d 0.27( 19.63%) -0.0000 -0.0141 -0.2584 0.8113 0.0005 0.0448 0.0212 -0.0644 -0.0009 -0.2683 -0.1079 0.0932 0.2310 -0.0954 -0.3368 115. (0.00020) RY*( 8) N 8 s( 11.65%)p 5.10( 59.40%)d 2.48( 28.95%) -0.0000 -0.0030 -0.1651 0.2987 -0.0049 -0.1514 0.0109 -0.0319 0.0087 0.7549 0.2163 0.0281 -0.4693 -0.0558 -0.1361 116. (0.00019) RY*( 9) N 8 s( 71.30%)p 0.32( 23.00%)d 0.08( 5.70%) 0.0000 -0.0269 0.8242 0.1816 0.0010 0.0093 -0.0467 -0.4767 -0.0026 0.0228 0.0237 0.0336 -0.0445 -0.2119 -0.0915 117. (0.00001) RY*(10) N 8 s( 16.37%)p 0.01( 0.17%)d 5.10( 83.46%) 118. (0.00256) RY*( 1) O 9 s( 2.05%)p46.16( 94.40%)d 1.74( 3.55%) -0.0000 0.0063 0.1283 -0.0629 0.0103 0.5223 0.0087 -0.7751 0.0050 0.2649 0.0810 -0.0721 0.0270 -0.1496 -0.0256 119. (0.00192) RY*( 2) O 9 s( 0.03%)p99.99( 96.66%)d98.04( 3.31%) 0.0000 -0.0004 0.0172 0.0065 0.0003 -0.3527 -0.0019 0.0797 0.0056 0.9142 0.0125 -0.1438 -0.0513 0.0658 -0.0729 120. (0.00150) RY*( 3) O 9 s( 78.31%)p 0.20( 15.28%)d 0.08( 6.40%) -0.0000 0.0077 0.8752 0.1306 0.0306 0.2372 0.0108 0.3051 0.0076 0.0488 0.2087 0.0551 0.0422 0.1226 0.0253 121. (0.00019) RY*( 4) O 9 s( 18.05%)p 3.50( 63.21%)d 1.04( 18.73%) 0.0000 -0.0031 0.3373 -0.2583 0.0028 -0.6752 -0.0127 -0.3784 -0.0082 -0.1813 0.2384 0.1787 -0.0428 -0.2998 0.0828 122. (0.00004) RY*( 5) O 9 s( 29.80%)p 0.46( 13.79%)d 1.89( 56.40%) 123. (0.00002) RY*( 6) O 9 s( 5.52%)p 0.52( 2.85%)d16.60( 91.63%) 124. (0.00002) RY*( 7) O 9 s( 48.17%)p 0.00( 0.16%)d 1.07( 51.68%) 125. (0.00000) RY*( 8) O 9 s( 7.35%)p 0.93( 6.87%)d11.66( 85.77%) 126. (0.00001) RY*( 9) O 9 s( 0.21%)p31.24( 6.59%)d99.99( 93.20%) 127. (0.00000) RY*(10) O 9 s( 10.37%)p 0.07( 0.76%)d 8.57( 88.86%) 128. (0.00251) RY*( 1) O 10 s( 3.86%)p23.93( 92.33%)d 0.99( 3.81%) -0.0000 0.0058 0.1875 -0.0582 -0.0090 -0.3678 0.0080 -0.6622 -0.0130 -0.5909 -0.0967 -0.1079 0.0004 -0.1214 -0.0491 129. (0.00232) RY*( 2) O 10 s( 0.72%)p99.99( 95.55%)d 5.14( 3.72%) -0.0000 0.0029 0.0827 -0.0199 -0.0105 -0.4715 0.0035 -0.3892 0.0188 0.7624 -0.0530 0.1256 -0.0516 -0.1144 0.0538 130. (0.00146) RY*( 3) O 10 s( 73.37%)p 0.27( 19.74%)d 0.09( 6.89%) -0.0000 0.0073 0.8453 0.1383 -0.0274 -0.2310 0.0113 0.3767 -0.0071 -0.0349 -0.1871 0.0277 -0.0479 0.1744 0.0191 131. (0.00010) RY*( 4) O 10 s( 13.62%)p 4.85( 66.05%)d 1.49( 20.33%) 0.0000 -0.0058 0.3182 -0.1867 0.0039 0.7093 -0.0141 -0.3638 0.0029 0.1576 -0.4150 0.0182 0.0099 -0.0970 0.1458 132. (0.00003) RY*( 5) O 10 s( 65.62%)p 0.06( 3.73%)d 0.47( 30.65%) 133. (0.00004) RY*( 6) O 10 s( 0.17%)p16.05( 2.65%)d99.99( 97.18%) 134. (0.00000) RY*( 7) O 10 s( 0.25%)p12.19( 3.10%)d99.99( 96.65%) 135. (0.00001) RY*( 8) O 10 s( 16.67%)p 0.82( 13.63%)d 4.18( 69.70%) 136. (0.00001) RY*( 9) O 10 s( 11.62%)p 0.24( 2.74%)d 7.37( 85.64%) 137. (0.00000) RY*(10) O 10 s( 13.98%)p 0.08( 1.08%)d 6.08( 84.94%) 138. (0.00487) RY*( 1) C 11 s( 1.71%)p53.99( 92.19%)d 3.57( 6.10%) -0.0000 0.0025 0.1294 0.0184 0.0026 0.2673 0.0221 0.8809 -0.0055 -0.2720 -0.0148 0.0346 -0.1019 -0.2177 0.0427 139. (0.00394) RY*( 2) C 11 s( 0.77%)p99.99( 96.97%)d 2.93( 2.26%) -0.0000 0.0090 0.0873 -0.0018 -0.0130 0.8742 0.0004 -0.3700 -0.0124 -0.2612 -0.1124 -0.0416 -0.0804 0.0014 0.0420 140. (0.00096) RY*( 3) C 11 s( 3.04%)p24.09( 73.20%)d 7.82( 23.76%) 0.0000 0.0068 0.1739 -0.0089 -0.0141 0.3198 0.0069 0.1365 0.0076 0.7815 0.0744 0.4494 0.1624 0.0609 -0.0067 141. (0.00050) RY*( 4) C 11 s( 59.27%)p 0.09( 5.23%)d 0.60( 35.49%) -0.0000 0.0030 0.7697 -0.0150 -0.0036 -0.0957 0.0083 -0.0447 -0.0228 0.2014 -0.2937 -0.4870 -0.0332 -0.1515 -0.0864 142. (0.00023) RY*( 5) C 11 s( 32.56%)p 0.55( 17.92%)d 1.52( 49.52%) -0.0000 -0.0034 0.5656 0.0757 -0.0002 -0.1822 0.0151 -0.1701 0.0035 -0.3418 0.3536 0.5551 -0.1584 0.0343 0.1890 143. (0.00017) RY*( 6) C 11 s( 3.54%)p 1.54( 5.46%)d25.74( 91.01%) 0.0000 0.0042 0.0309 0.1854 0.0209 -0.1035 -0.0096 -0.0036 -0.0011 -0.2081 -0.7536 0.3898 0.4314 0.0573 -0.0290 144. (0.00006) RY*( 7) C 11 s( 58.78%)p 0.03( 1.64%)d 0.67( 39.58%) 145. (0.00003) RY*( 8) C 11 s( 0.95%)p 2.98( 2.84%)d99.99( 96.21%) 146. (0.00001) RY*( 9) C 11 s( 36.70%)p 0.11( 4.00%)d 1.62( 59.30%) 147. (0.00002) RY*(10) C 11 s( 2.68%)p 0.28( 0.75%)d36.08( 96.57%) 148. (0.00495) RY*( 1) C 12 s( 4.07%)p23.12( 94.20%)d 0.42( 1.72%) -0.0000 0.0003 0.1999 0.0283 0.0285 -0.6939 0.0001 0.5394 0.0006 -0.4108 -0.0004 0.0084 0.0429 0.1177 -0.0383 149. (0.00401) RY*( 2) C 12 s( 1.80%)p51.74( 93.01%)d 2.89( 5.19%) -0.0000 -0.0024 0.1340 0.0040 0.0079 -0.6627 -0.0195 -0.6396 0.0100 0.2852 -0.1139 0.0368 -0.0889 -0.1647 0.0500 150. (0.00086) RY*( 3) C 12 s( 85.10%)p 0.06( 4.93%)d 0.12( 9.97%) -0.0000 0.0049 0.9217 0.0378 0.0099 0.2206 -0.0208 -0.0065 0.0077 -0.0011 0.2053 -0.0654 -0.1270 -0.1917 0.0204 151. (0.00054) RY*( 4) C 12 s( 0.22%)p99.99( 75.70%)d99.99( 24.07%) -0.0000 0.0026 0.0444 0.0154 0.0005 -0.0768 0.0111 0.4581 0.0192 0.7354 -0.2860 -0.3910 -0.0609 -0.0288 -0.0393 152. (0.00019) RY*( 5) C 12 s( 0.22%)p90.58( 20.30%)d99.99( 79.47%) 0.0000 0.0014 -0.0186 0.0435 -0.0035 -0.0419 -0.0038 0.2633 -0.0044 0.3631 0.2262 0.8280 0.0500 -0.2000 0.1246 153. (0.00009) RY*( 6) C 12 s( 50.32%)p 0.08( 3.82%)d 0.91( 45.86%) 154. (0.00004) RY*( 7) C 12 s( 5.93%)p 0.51( 3.05%)d15.35( 91.02%) 155. (0.00001) RY*( 8) C 12 s( 16.38%)p 0.02( 0.36%)d 5.08( 83.26%) 156. (0.00001) RY*( 9) C 12 s( 35.07%)p 0.13( 4.41%)d 1.73( 60.52%) 157. (0.00001) RY*(10) C 12 s( 0.86%)p 0.49( 0.42%)d99.99( 98.73%) 158. (0.01277) RY*( 1) C 13 s( 12.50%)p 6.88( 86.00%)d 0.12( 1.50%) -0.0000 0.0604 0.3420 -0.0660 -0.0655 0.8289 0.0124 -0.3185 -0.0131 0.2586 0.0066 0.0075 0.0409 0.1092 -0.0367 159. (0.00387) RY*( 2) C 13 s( 25.94%)p 0.32( 8.37%)d 2.53( 65.69%) -0.0000 -0.0005 0.5093 0.0003 -0.0031 -0.2085 0.0386 -0.1749 -0.0234 0.0875 -0.4149 0.2048 -0.3456 -0.5511 0.1399 160. (0.00213) RY*( 3) C 13 s( 21.84%)p 3.28( 71.69%)d 0.30( 6.46%) 0.0000 -0.0019 0.4674 -0.0006 -0.0335 0.2202 0.0255 0.6962 -0.0195 -0.4261 0.1891 -0.1284 -0.0240 -0.1059 0.0247 161. (0.00114) RY*( 4) C 13 s( 0.06%)p99.99( 7.45%)d99.99( 92.49%) 0.0000 -0.0001 -0.0132 0.0209 0.0035 0.0245 -0.0207 -0.1411 -0.0350 -0.2287 -0.4972 -0.8098 -0.0543 0.0633 -0.1227 162. (0.00035) RY*( 5) C 13 s( 33.96%)p 0.87( 29.57%)d 1.07( 36.47%) 0.0000 -0.0055 0.5766 -0.0841 -0.0200 -0.4479 0.0097 -0.2534 -0.0075 0.1744 0.4303 -0.2599 0.1186 0.2822 -0.1352 163. (0.00005) RY*( 6) C 13 s( 67.29%)p 0.18( 12.12%)d 0.31( 20.58%) 164. (0.00003) RY*( 7) C 13 s( 5.62%)p11.71( 65.86%)d 5.07( 28.52%) 165. (0.00001) RY*( 8) C 13 s( 24.67%)p 0.08( 1.95%)d 2.97( 73.38%) 166. (0.00002) RY*( 9) C 13 s( 3.72%)p 4.24( 15.79%)d21.63( 80.49%) 167. (0.00000) RY*(10) C 13 s( 4.31%)p 0.39( 1.67%)d21.81( 94.01%) 168. (0.00312) RY*( 1) O 14 s( 0.79%)p99.99( 99.10%)d 0.15( 0.12%) -0.0000 -0.0011 0.0856 -0.0233 -0.0053 0.4371 -0.0109 0.7866 0.0061 -0.4254 0.0261 -0.0173 0.0127 0.0046 0.0036 169. (0.00043) RY*( 2) O 14 s( 0.17%)p99.99( 97.45%)d13.59( 2.37%) -0.0000 0.0014 0.0411 -0.0075 0.0034 0.1030 -0.0088 -0.5151 -0.0106 -0.8357 0.0726 0.0750 0.0631 -0.0683 -0.0646 170. (0.00034) RY*( 3) O 14 s( 36.40%)p 1.18( 42.86%)d 0.57( 20.73%) 0.0000 0.0182 0.5941 -0.1039 0.0382 0.5465 -0.0189 -0.2425 0.0161 0.2629 0.2729 -0.2203 0.0087 -0.2597 0.1296 171. (0.00006) RY*( 4) O 14 s( 50.30%)p 0.01( 0.64%)d 0.98( 49.06%) 172. (0.00003) RY*( 5) O 14 s( 57.89%)p 0.34( 19.45%)d 0.39( 22.66%) 173. (0.00000) RY*( 6) O 14 s( 40.93%)p 0.28( 11.57%)d 1.16( 47.50%) 174. (0.00000) RY*( 7) O 14 s( 6.21%)p 0.61( 3.78%)d14.49( 90.01%) 175. (0.00000) RY*( 8) O 14 s( 1.30%)p 0.33( 0.43%)d75.32( 98.27%) 176. (0.00000) RY*( 9) O 14 s( 4.92%)p 4.32( 21.25%)d15.02( 73.84%) 177. (0.00000) RY*(10) O 14 s( 1.09%)p 4.05( 4.43%)d86.45( 94.48%) 178. (0.00325) RY*( 1) H 15 s(100.00%) -0.0121 0.9999 179. (0.00161) RY*( 1) H 16 s(100.00%) -0.0036 1.0000 180. (0.00211) RY*( 1) H 17 s(100.00%) -0.0049 1.0000 181. (0.00095) RY*( 1) H 18 s(100.00%) -0.0018 1.0000 182. (0.00076) RY*( 1) H 19 s(100.00%) -0.0014 1.0000 183. (0.00072) RY*( 1) H 20 s(100.00%) -0.0015 1.0000 184. (0.01583) BD*( 1) C 1 - C 2 ( 50.04%) 0.7074* C 1 s( 34.95%)p 1.86( 65.01%)d 0.00( 0.04%) -0.0000 0.5911 -0.0078 0.0006 -0.6654 0.0045 0.4500 0.0371 0.0591 -0.0005 -0.0138 -0.0026 0.0013 0.0092 -0.0111 ( 49.96%) -0.7068* C 2 s( 34.98%)p 1.86( 64.98%)d 0.00( 0.04%) -0.0000 0.5914 -0.0076 0.0005 0.6880 0.0307 -0.4122 0.0197 -0.0722 -0.0027 -0.0159 -0.0024 0.0016 0.0049 -0.0110 185. (0.01532) BD*( 1) C 1 - C 6 ( 50.50%) 0.7106* C 1 s( 34.79%)p 1.87( 65.17%)d 0.00( 0.04%) 0.0000 0.5898 -0.0083 0.0009 -0.0212 0.0323 -0.8061 -0.0176 0.0095 -0.0030 0.0044 -0.0004 -0.0007 -0.0165 -0.0117 ( 49.50%) -0.7036* C 6 s( 35.71%)p 1.80( 64.25%)d 0.00( 0.04%) -0.0001 0.5975 -0.0110 -0.0002 0.0566 0.0346 0.7987 0.0114 -0.0035 -0.0032 -0.0023 -0.0001 0.0001 -0.0158 -0.0109 186. (0.29574) BD*( 2) C 1 - C 6 ( 48.78%) 0.6984* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 0.0020 0.0000 -0.0000 -0.0919 0.0017 -0.0078 -0.0002 -0.9954 0.0112 0.0016 0.0126 0.0172 0.0010 -0.0023 ( 51.22%) -0.7157* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0039 0.0007 0.0003 -0.0939 0.0008 -0.0007 0.0012 -0.9953 0.0049 -0.0019 0.0114 -0.0188 0.0015 -0.0015 187. (0.01195) BD*( 1) C 1 - H 20 ( 37.38%) 0.6114* C 1 s( 30.22%)p 2.31( 69.73%)d 0.00( 0.05%) 0.0003 -0.5496 -0.0125 0.0011 -0.7394 0.0141 -0.3813 0.0070 0.0701 -0.0013 -0.0151 0.0031 0.0014 -0.0111 0.0117 ( 62.62%) -0.7913* H 20 s(100.00%) -1.0000 -0.0015 188. (0.01437) BD*( 1) C 2 - C 3 ( 50.25%) 0.7088* C 2 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.04%) -0.0000 0.5925 -0.0088 0.0005 -0.7164 -0.0290 -0.3591 0.0214 0.0696 0.0033 0.0152 -0.0027 -0.0016 0.0072 -0.0112 ( 49.75%) -0.7054* C 3 s( 35.77%)p 1.79( 64.20%)d 0.00( 0.04%) -0.0000 0.5979 -0.0116 0.0002 0.7025 -0.0014 0.3758 0.0367 -0.0769 -0.0000 0.0117 -0.0032 -0.0014 0.0113 -0.0106 189. (0.29498) BD*( 2) C 2 - C 3 ( 50.91%) 0.7135* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0014 -0.0009 -0.0002 0.1001 -0.0018 -0.0091 0.0007 0.9946 -0.0102 -0.0017 -0.0111 -0.0184 -0.0013 0.0022 ( 49.09%) -0.7006* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 0.0041 -0.0010 0.0000 0.1144 -0.0031 -0.0172 -0.0008 0.9930 -0.0046 -0.0008 0.0198 -0.0019 0.0018 -0.0040 190. (0.01176) BD*( 1) C 2 - H 19 ( 37.43%) 0.6118* C 2 s( 29.87%)p 2.35( 70.08%)d 0.00( 0.05%) 0.0003 -0.5464 -0.0129 0.0008 -0.0325 -0.0001 -0.8363 0.0167 -0.0051 0.0005 -0.0012 0.0001 -0.0002 0.0192 0.0122 ( 62.57%) -0.7910* H 19 s(100.00%) -1.0000 -0.0014 191. (0.02194) BD*( 1) C 3 - C 4 ( 51.58%) 0.7182* C 3 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0001 0.5869 -0.0044 0.0027 -0.0690 -0.0199 -0.8061 -0.0061 -0.0085 0.0033 0.0005 -0.0001 0.0009 -0.0170 -0.0120 ( 48.42%) -0.6958* C 4 s( 33.71%)p 1.97( 66.25%)d 0.00( 0.03%) -0.0003 0.5806 -0.0009 0.0001 0.0549 -0.0144 0.8119 0.0046 -0.0077 0.0034 0.0045 -0.0008 -0.0006 -0.0143 -0.0106 192. (0.01230) BD*( 1) C 3 - H 18 ( 37.39%) 0.6115* C 3 s( 29.74%)p 2.36( 70.21%)d 0.00( 0.05%) -0.0004 0.5452 0.0123 -0.0022 -0.6979 0.0171 0.4553 -0.0005 0.0861 -0.0000 -0.0171 -0.0043 0.0028 0.0079 -0.0117 ( 62.61%) -0.7912* H 18 s(100.00%) 1.0000 0.0018 193. (0.02944) BD*( 1) C 4 - C 5 ( 49.91%) 0.7064* C 4 s( 33.34%)p 2.00( 66.62%)d 0.00( 0.04%) 0.0001 -0.5774 0.0023 -0.0011 -0.6714 0.0093 0.4590 0.0088 0.0675 0.0020 0.0153 0.0018 -0.0012 -0.0066 0.0115 ( 50.09%) -0.7078* C 5 s( 38.14%)p 1.62( 61.83%)d 0.00( 0.03%) 0.0002 -0.6175 -0.0007 -0.0023 0.6991 -0.0023 -0.3541 0.0111 -0.0629 -0.0004 0.0119 0.0025 -0.0003 -0.0104 0.0096 194. (0.42649) BD*( 2) C 4 - C 5 ( 53.57%) 0.7319* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 -0.0054 0.0003 -0.0005 0.1087 -0.0013 0.0059 0.0013 0.9938 0.0088 -0.0008 0.0180 -0.0033 0.0022 -0.0012 ( 46.43%) -0.6814* C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0001 0.0035 0.0007 0.0001 0.0820 0.0028 -0.0212 0.0012 0.9963 0.0038 0.0014 -0.0087 0.0066 -0.0011 0.0012 195. (0.02306) BD*( 1) C 4 - C 11 ( 48.26%) 0.6947* C 4 s( 32.90%)p 2.04( 67.07%)d 0.00( 0.03%) 0.0001 -0.5736 -0.0016 0.0010 0.7306 -0.0115 0.3599 0.0020 -0.0852 -0.0019 -0.0122 0.0042 0.0015 -0.0087 0.0101 ( 51.74%) -0.7193* C 11 s( 32.83%)p 2.04( 67.13%)d 0.00( 0.05%) -0.0001 -0.5729 0.0041 -0.0005 -0.7392 -0.0043 -0.3336 0.0080 0.1162 -0.0079 -0.0138 0.0038 0.0042 -0.0113 0.0101 196. (0.01971) BD*( 1) C 5 - C 6 ( 48.80%) 0.6986* C 5 s( 37.69%)p 1.65( 62.27%)d 0.00( 0.03%) 0.0003 -0.6139 0.0033 -0.0007 -0.7100 -0.0100 -0.3398 0.0150 0.0534 0.0014 -0.0110 0.0021 0.0004 -0.0109 0.0091 ( 51.20%) -0.7156* C 6 s( 33.66%)p 1.97( 66.29%)d 0.00( 0.05%) -0.0000 -0.5801 0.0081 -0.0021 0.7148 -0.0015 0.3827 0.0237 -0.0700 0.0004 -0.0136 0.0031 0.0013 -0.0112 0.0124 197. (0.10236) BD*( 1) C 5 - N 8 ( 62.27%) 0.7891* C 5 s( 24.10%)p 3.14( 75.76%)d 0.01( 0.14%) -0.0002 0.4908 -0.0077 -0.0041 -0.0092 -0.0001 -0.8702 -0.0009 -0.0196 -0.0008 0.0002 -0.0016 0.0021 -0.0326 -0.0177 ( 37.73%) -0.6142* N 8 s( 36.23%)p 1.76( 63.74%)d 0.00( 0.03%) 0.0001 0.6003 0.0435 -0.0036 -0.0174 0.0011 0.7967 -0.0300 0.0381 -0.0010 -0.0010 -0.0023 0.0011 -0.0173 -0.0051 198. (0.01381) BD*( 1) C 6 - H 7 ( 36.17%) 0.6014* C 6 s( 30.60%)p 2.27( 69.36%)d 0.00( 0.05%) 0.0003 -0.5530 -0.0139 0.0016 -0.6895 0.0096 0.4625 -0.0141 0.0625 -0.0020 0.0171 0.0028 -0.0020 -0.0050 0.0116 ( 63.83%) -0.7990* H 7 s(100.00%) -1.0000 -0.0030 199. (0.06461) BD*( 1) N 8 - O 9 ( 51.56%) 0.7180* N 8 s( 31.70%)p 2.15( 68.19%)d 0.00( 0.11%) -0.0000 0.5623 -0.0277 0.0035 -0.6862 -0.0312 -0.4313 -0.0414 -0.1485 -0.0148 0.0251 0.0034 0.0055 0.0159 -0.0138 ( 48.44%) -0.6960* O 9 s( 24.55%)p 3.07( 75.31%)d 0.01( 0.14%) 0.0000 0.4940 -0.0385 0.0016 0.6947 -0.0212 0.3979 -0.0046 0.3341 -0.0072 0.0256 0.0174 0.0115 0.0150 -0.0098 200. (0.06095) BD*( 1) N 8 - O 10 ( 51.43%) 0.7171* N 8 s( 31.90%)p 2.13( 67.99%)d 0.00( 0.11%) -0.0000 0.5641 -0.0284 0.0040 0.7084 0.0314 -0.4127 -0.0423 0.0692 0.0120 -0.0239 0.0044 -0.0038 0.0168 -0.0130 ( 48.57%) -0.6969* O 10 s( 24.88%)p 3.01( 74.98%)d 0.01( 0.14%) 0.0000 0.4974 -0.0379 0.0018 -0.7207 0.0202 0.3984 -0.0040 -0.2667 0.0062 -0.0263 0.0141 -0.0095 0.0166 -0.0124 201. (0.62059) BD*( 2) N 8 - O 10 ( 59.83%) 0.7735* N 8 s( 0.05%)p99.99( 99.68%)d 5.33( 0.27%) 0.0000 0.0224 -0.0031 0.0020 -0.1532 0.0163 -0.0671 0.0011 0.9839 -0.0216 -0.0010 0.0421 -0.0216 -0.0121 0.0187 ( 40.17%) -0.6338* O 10 s( 0.21%)p99.99( 99.54%)d 1.16( 0.25%) -0.0000 0.0459 -0.0038 0.0005 -0.3281 0.0048 -0.0205 0.0004 0.9419 -0.0138 -0.0074 -0.0363 0.0242 0.0134 -0.0177 202. (0.01377) BD*( 1) C 11 - C 12 ( 49.46%) 0.7032* C 11 s( 37.94%)p 1.63( 62.03%)d 0.00( 0.04%) 0.0000 -0.6157 0.0162 -0.0005 0.6703 0.0226 -0.3542 0.0021 0.2120 0.0080 0.0128 -0.0076 0.0052 -0.0074 0.0077 ( 50.54%) -0.7109* C 12 s( 37.66%)p 1.65( 62.30%)d 0.00( 0.04%) -0.0000 -0.6133 0.0196 -0.0016 -0.6812 -0.0201 0.2735 0.0050 -0.2894 -0.0012 0.0106 -0.0102 0.0058 -0.0096 0.0061 203. (0.08880) BD*( 2) C 11 - C 12 ( 52.29%) 0.7231* C 11 s( 0.13%)p99.99( 99.80%)d 0.49( 0.06%) -0.0001 -0.0360 0.0057 0.0010 -0.0534 0.0045 0.4839 -0.0097 0.8723 -0.0060 -0.0110 -0.0159 0.0080 -0.0049 -0.0137 ( 47.71%) -0.6907* C 12 s( 0.08%)p99.99( 99.86%)d 0.81( 0.06%) -0.0002 -0.0270 0.0052 0.0003 -0.1161 -0.0013 0.5347 -0.0087 0.8361 -0.0139 0.0101 0.0120 -0.0072 0.0060 0.0166 204. (0.01988) BD*( 1) C 11 - H 17 ( 36.90%) 0.6074* C 11 s( 29.11%)p 2.43( 70.84%)d 0.00( 0.06%) -0.0004 0.5392 0.0167 -0.0008 -0.0231 0.0006 -0.7266 0.0101 0.4240 -0.0041 0.0014 0.0005 -0.0182 -0.0142 -0.0043 ( 63.10%) -0.7944* H 17 s(100.00%) 1.0000 0.0049 205. (0.05195) BD*( 1) C 12 - C 13 ( 47.54%) 0.6895* C 12 s( 31.97%)p 2.13( 67.99%)d 0.00( 0.04%) 0.0001 -0.5654 0.0033 0.0000 0.7214 0.0164 0.3680 -0.0108 -0.1534 0.0066 -0.0147 0.0066 0.0050 -0.0084 0.0094 ( 52.46%) -0.7243* C 13 s( 36.81%)p 1.72( 63.14%)d 0.00( 0.06%) -0.0002 -0.6067 -0.0022 -0.0007 -0.6743 -0.0018 -0.3843 -0.0061 0.1699 0.0044 -0.0178 0.0082 0.0008 -0.0103 0.0085 206. (0.01783) BD*( 1) C 12 - H 16 ( 37.75%) 0.6144* C 12 s( 30.32%)p 2.30( 69.63%)d 0.00( 0.05%) 0.0004 -0.5504 -0.0144 0.0022 0.0238 0.0097 -0.7090 0.0110 0.4391 -0.0018 0.0011 -0.0012 0.0184 0.0132 0.0030 ( 62.25%) -0.7890* H 16 s(100.00%) -1.0000 -0.0036 207. (0.00368) BD*( 1) C 13 - O 14 ( 65.71%) 0.8106* C 13 s( 31.42%)p 2.18( 68.46%)d 0.00( 0.11%) 0.0000 -0.5571 0.0622 0.0055 0.7295 0.0732 -0.2922 -0.0162 0.2474 0.0148 0.0208 -0.0160 0.0034 -0.0185 0.0102 ( 34.29%) -0.5856* O 14 s( 41.40%)p 1.41( 58.22%)d 0.01( 0.38%) -0.0000 -0.6432 0.0181 0.0004 -0.6761 0.0093 0.2853 -0.0065 -0.2088 0.0043 0.0350 -0.0266 0.0079 -0.0361 0.0222 208. (0.11554) BD*( 2) C 13 - O 14 ( 65.44%) 0.8090* C 13 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) -0.0000 0.0067 0.0003 0.0005 -0.0809 0.0013 0.5094 -0.0163 0.8552 -0.0279 -0.0178 -0.0267 0.0083 -0.0062 -0.0191 ( 34.56%) -0.5879* O 14 s( 0.01%)p 1.00( 99.66%)d 0.00( 0.33%) 0.0000 0.0078 -0.0004 -0.0002 -0.0609 0.0005 0.5030 -0.0056 0.8601 -0.0098 0.0270 0.0433 -0.0091 0.0070 0.0237 209. (0.06472) BD*( 1) C 13 - H 15 ( 40.99%) 0.6402* C 13 s( 31.84%)p 2.14( 68.08%)d 0.00( 0.08%) 0.0003 -0.5633 -0.0331 -0.0019 -0.0036 0.0238 0.7102 -0.0157 -0.4189 0.0120 0.0050 -0.0025 0.0195 0.0188 0.0009 ( 59.01%) -0.7682* H 15 s(100.00%) -0.9999 -0.0121 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 85.4 147.6 85.9 143.6 4.0 95.2 331.4 3.8 2. BD ( 1) C 1 - C 6 89.5 267.2 89.5 270.8 3.6 90.5 83.6 3.6 3. BD ( 2) C 1 - C 6 89.5 267.2 174.7 185.0 89.8 174.6 179.7 89.7 5. BD ( 1) C 2 - C 3 84.8 207.6 84.9 204.4 3.2 95.4 30.5 2.9 6. BD ( 2) C 2 - C 3 84.8 207.6 174.3 175.1 90.3 6.5 350.8 90.0 8. BD ( 1) C 3 - C 4 90.1 265.4 90.4 263.7 1.6 90.3 87.2 1.8 9. BD ( 1) C 3 - H 18 82.9 146.8 84.0 146.3 1.3 -- -- -- 10. BD ( 1) C 4 - C 5 94.7 329.2 94.9 324.8 4.4 85.3 153.8 4.6 11. BD ( 2) C 4 - C 5 94.7 329.2 173.9 183.9 90.4 5.0 346.7 90.1 12. BD ( 1) C 4 - C 11 83.0 205.0 83.8 206.7 1.9 97.6 23.6 1.5 13. BD ( 1) C 5 - C 6 94.4 27.0 94.0 24.3 2.7 85.2 209.7 2.7 14. BD ( 1) C 5 - N 8 92.0 270.7 91.3 269.4 1.4 -- -- -- 15. BD ( 1) C 6 - H 7 94.4 325.4 94.2 326.6 1.2 -- -- -- 16. BD ( 1) N 8 - O 9 104.4 209.3 100.8 213.4 5.4 67.3 30.3 8.4 17. BD ( 1) N 8 - O 10 78.2 332.0 84.7 328.4 7.4 108.0 150.6 6.3 18. BD ( 2) N 8 - O 10 78.2 332.0 9.0 205.7 83.6 19.2 183.5 85.3 19. BD ( 1) C 11 - C 12 108.5 155.2 105.8 153.1 3.4 68.9 338.3 3.9 20. BD ( 2) C 11 - C 12 108.5 155.2 151.2 275.9 87.4 146.8 282.6 87.2 21. BD ( 1) C 11 - H 17 61.4 267.8 59.6 268.2 1.8 -- -- -- 22. BD ( 1) C 12 - C 13 79.0 207.3 79.8 205.8 1.7 102.6 30.0 3.1 24. BD ( 1) C 13 - O 14 106.5 158.0 107.0 159.0 1.1 -- -- -- 25. BD ( 2) C 13 - O 14 106.5 158.0 31.1 99.2 89.3 30.5 96.9 89.4 26. BD ( 1) C 13 - H 15 59.3 274.8 59.6 268.3 5.6 -- -- -- 40. LP ( 1) O 9 -- -- 103.6 217.0 -- -- -- -- 41. LP ( 2) O 9 -- -- 96.1 119.3 -- -- -- -- 42. LP ( 3) O 9 -- -- 158.6 12.8 -- -- -- -- 43. LP ( 1) O 10 -- -- 78.7 328.5 -- -- -- -- 44. LP ( 2) O 10 -- -- 80.2 63.3 -- -- -- -- 45. LP ( 1) O 14 -- -- 106.3 158.3 -- -- -- -- 46. LP ( 2) O 14 -- -- 115.2 59.8 -- -- -- -- 186. BD*( 2) C 1 - C 6 89.5 267.2 174.7 185.0 89.8 174.6 179.7 89.7 189. BD*( 2) C 2 - C 3 84.8 207.6 174.3 175.1 90.3 6.5 350.8 90.0 194. BD*( 2) C 4 - C 5 94.7 329.2 173.9 183.9 90.4 5.0 346.7 90.1 197. BD*( 1) C 5 - N 8 92.0 270.7 91.3 269.4 1.4 -- -- -- 201. BD*( 2) N 8 - O 10 78.2 332.0 9.0 205.7 83.6 19.2 183.5 85.3 208. BD*( 2) C 13 - O 14 106.5 158.0 31.1 99.2 89.3 30.5 96.9 89.4 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 67. RY*( 1) C 3 0.72 1.97 0.034 1. BD ( 1) C 1 - C 2 / 68. RY*( 2) C 3 1.48 1.49 0.042 1. BD ( 1) C 1 - C 2 / 98. RY*( 2) C 6 2.18 1.57 0.052 1. BD ( 1) C 1 - C 2 /185. BD*( 1) C 1 - C 6 2.35 1.28 0.049 1. BD ( 1) C 1 - C 2 /187. BD*( 1) C 1 - H 20 1.15 1.18 0.033 1. BD ( 1) C 1 - C 2 /188. BD*( 1) C 2 - C 3 2.39 1.28 0.049 1. BD ( 1) C 1 - C 2 /190. BD*( 1) C 2 - H 19 1.10 1.17 0.032 1. BD ( 1) C 1 - C 2 /192. BD*( 1) C 3 - H 18 2.28 1.17 0.046 1. BD ( 1) C 1 - C 2 /198. BD*( 1) C 6 - H 7 2.39 1.18 0.047 2. BD ( 1) C 1 - C 6 / 57. RY*( 1) C 2 0.68 1.98 0.033 2. BD ( 1) C 1 - C 6 / 58. RY*( 2) C 2 1.39 1.40 0.040 2. BD ( 1) C 1 - C 6 / 87. RY*( 1) C 5 1.15 1.80 0.041 2. BD ( 1) C 1 - C 6 / 88. RY*( 2) C 5 1.32 1.90 0.045 2. BD ( 1) C 1 - C 6 /184. BD*( 1) C 1 - C 2 2.32 1.27 0.049 2. BD ( 1) C 1 - C 6 /187. BD*( 1) C 1 - H 20 1.08 1.18 0.032 2. BD ( 1) C 1 - C 6 /190. BD*( 1) C 2 - H 19 2.29 1.18 0.046 2. BD ( 1) C 1 - C 6 /196. BD*( 1) C 5 - C 6 2.78 1.27 0.053 2. BD ( 1) C 1 - C 6 /197. BD*( 1) C 5 - N 8 3.94 0.99 0.057 2. BD ( 1) C 1 - C 6 /198. BD*( 1) C 6 - H 7 1.41 1.19 0.037 3. BD ( 2) C 1 - C 6 / 60. RY*( 4) C 2 1.34 0.97 0.036 3. BD ( 2) C 1 - C 6 /189. BD*( 2) C 2 - C 3 20.35 0.28 0.069 3. BD ( 2) C 1 - C 6 /194. BD*( 2) C 4 - C 5 20.20 0.27 0.067 4. BD ( 1) C 1 - H 20 / 57. RY*( 1) C 2 1.11 1.80 0.040 4. BD ( 1) C 1 - H 20 / 97. RY*( 1) C 6 0.75 1.67 0.032 4. BD ( 1) C 1 - H 20 /184. BD*( 1) C 1 - C 2 0.80 1.10 0.027 4. BD ( 1) C 1 - H 20 /185. BD*( 1) C 1 - C 6 0.89 1.11 0.028 4. BD ( 1) C 1 - H 20 /188. BD*( 1) C 2 - C 3 3.49 1.11 0.056 4. BD ( 1) C 1 - H 20 /196. BD*( 1) C 5 - C 6 3.81 1.09 0.058 5. BD ( 1) C 2 - C 3 / 47. RY*( 1) C 1 0.68 1.98 0.033 5. BD ( 1) C 2 - C 3 / 48. RY*( 2) C 1 1.39 1.40 0.040 5. BD ( 1) C 2 - C 3 / 78. RY*( 2) C 4 1.98 2.00 0.056 5. BD ( 1) C 2 - C 3 /184. BD*( 1) C 1 - C 2 2.39 1.27 0.049 5. BD ( 1) C 2 - C 3 /187. BD*( 1) C 1 - H 20 2.28 1.18 0.046 5. BD ( 1) C 2 - C 3 /190. BD*( 1) C 2 - H 19 1.11 1.18 0.032 5. BD ( 1) C 2 - C 3 /191. BD*( 1) C 3 - C 4 2.75 1.26 0.053 5. BD ( 1) C 2 - C 3 /192. BD*( 1) C 3 - H 18 1.30 1.18 0.035 5. BD ( 1) C 2 - C 3 /195. BD*( 1) C 4 - C 11 2.85 1.18 0.052 6. BD ( 2) C 2 - C 3 / 50. RY*( 4) C 1 1.41 0.97 0.036 6. BD ( 2) C 2 - C 3 /186. BD*( 2) C 1 - C 6 18.31 0.28 0.065 6. BD ( 2) C 2 - C 3 /194. BD*( 2) C 4 - C 5 21.82 0.27 0.070 7. BD ( 1) C 2 - H 19 / 47. RY*( 1) C 1 1.10 1.81 0.040 7. BD ( 1) C 2 - H 19 / 67. RY*( 1) C 3 1.06 1.80 0.039 7. BD ( 1) C 2 - H 19 /184. BD*( 1) C 1 - C 2 0.75 1.10 0.026 7. BD ( 1) C 2 - H 19 /185. BD*( 1) C 1 - C 6 3.49 1.11 0.056 7. BD ( 1) C 2 - H 19 /188. BD*( 1) C 2 - C 3 0.88 1.11 0.028 7. BD ( 1) C 2 - H 19 /191. BD*( 1) C 3 - C 4 4.12 1.08 0.060 8. BD ( 1) C 3 - C 4 / 57. RY*( 1) C 2 0.74 1.97 0.034 8. BD ( 1) C 3 - C 4 / 58. RY*( 2) C 2 1.53 1.39 0.042 8. BD ( 1) C 3 - C 4 / 87. RY*( 1) C 5 0.87 1.79 0.036 8. BD ( 1) C 3 - C 4 / 88. RY*( 2) C 5 0.53 1.89 0.028 8. BD ( 1) C 3 - C 4 /139. RY*( 2) C 11 0.89 1.49 0.033 8. BD ( 1) C 3 - C 4 /188. BD*( 1) C 2 - C 3 2.51 1.27 0.051 8. BD ( 1) C 3 - C 4 /190. BD*( 1) C 2 - H 19 1.97 1.17 0.043 8. BD ( 1) C 3 - C 4 /192. BD*( 1) C 3 - H 18 0.98 1.17 0.030 8. BD ( 1) C 3 - C 4 /193. BD*( 1) C 4 - C 5 3.50 1.24 0.059 8. BD ( 1) C 3 - C 4 /195. BD*( 1) C 4 - C 11 2.45 1.17 0.048 8. BD ( 1) C 3 - C 4 /197. BD*( 1) C 5 - N 8 4.91 0.98 0.063 8. BD ( 1) C 3 - C 4 /203. BD*( 2) C 11 - C 12 0.57 0.75 0.019 8. BD ( 1) C 3 - C 4 /204. BD*( 1) C 11 - H 17 1.25 1.17 0.034 9. BD ( 1) C 3 - H 18 / 57. RY*( 1) C 2 1.16 1.80 0.041 9. BD ( 1) C 3 - H 18 / 78. RY*( 2) C 4 1.10 1.82 0.040 9. BD ( 1) C 3 - H 18 /184. BD*( 1) C 1 - C 2 3.65 1.09 0.057 9. BD ( 1) C 3 - H 18 /188. BD*( 1) C 2 - C 3 0.92 1.10 0.028 9. BD ( 1) C 3 - H 18 /191. BD*( 1) C 3 - C 4 0.93 1.08 0.028 9. BD ( 1) C 3 - H 18 /193. BD*( 1) C 4 - C 5 4.16 1.07 0.060 10. BD ( 1) C 4 - C 5 / 67. RY*( 1) C 3 0.55 1.98 0.030 10. BD ( 1) C 4 - C 5 / 68. RY*( 2) C 3 0.65 1.51 0.028 10. BD ( 1) C 4 - C 5 / 97. RY*( 1) C 6 0.99 1.86 0.039 10. BD ( 1) C 4 - C 5 /108. RY*( 1) N 8 0.85 1.83 0.035 10. BD ( 1) C 4 - C 5 /138. RY*( 1) C 11 0.77 1.87 0.034 10. BD ( 1) C 4 - C 5 /191. BD*( 1) C 3 - C 4 2.82 1.27 0.053 10. BD ( 1) C 4 - C 5 /192. BD*( 1) C 3 - H 18 1.95 1.19 0.043 10. BD ( 1) C 4 - C 5 /195. BD*( 1) C 4 - C 11 2.60 1.19 0.050 10. BD ( 1) C 4 - C 5 /196. BD*( 1) C 5 - C 6 4.00 1.27 0.064 10. BD ( 1) C 4 - C 5 /198. BD*( 1) C 6 - H 7 1.62 1.20 0.039 10. BD ( 1) C 4 - C 5 /200. BD*( 1) N 8 - O 10 1.83 1.14 0.041 10. BD ( 1) C 4 - C 5 /202. BD*( 1) C 11 - C 12 1.19 1.36 0.036 11. BD ( 2) C 4 - C 5 / 70. RY*( 4) C 3 0.67 1.05 0.026 11. BD ( 2) C 4 - C 5 / 99. RY*( 3) C 6 1.27 1.65 0.045 11. BD ( 2) C 4 - C 5 /113. RY*( 6) N 8 0.81 1.80 0.038 11. BD ( 2) C 4 - C 5 /140. RY*( 3) C 11 0.72 1.28 0.030 11. BD ( 2) C 4 - C 5 /186. BD*( 2) C 1 - C 6 20.42 0.29 0.071 11. BD ( 2) C 4 - C 5 /189. BD*( 2) C 2 - C 3 16.38 0.29 0.063 11. BD ( 2) C 4 - C 5 /201. BD*( 2) N 8 - O 10 25.11 0.15 0.059 11. BD ( 2) C 4 - C 5 /202. BD*( 1) C 11 - C 12 0.60 0.91 0.023 11. BD ( 2) C 4 - C 5 /203. BD*( 2) C 11 - C 12 8.31 0.32 0.049 11. BD ( 2) C 4 - C 5 /204. BD*( 1) C 11 - H 17 0.58 0.74 0.020 12. BD ( 1) C 4 - C 11 / 67. RY*( 1) C 3 1.05 1.94 0.040 12. BD ( 1) C 4 - C 11 / 88. RY*( 2) C 5 1.73 1.86 0.051 12. BD ( 1) C 4 - C 11 /148. RY*( 1) C 12 0.91 1.61 0.034 12. BD ( 1) C 4 - C 11 /149. RY*( 2) C 12 1.46 1.73 0.045 12. BD ( 1) C 4 - C 11 /188. BD*( 1) C 2 - C 3 2.16 1.24 0.046 12. BD ( 1) C 4 - C 11 /191. BD*( 1) C 3 - C 4 2.64 1.22 0.051 12. BD ( 1) C 4 - C 11 /193. BD*( 1) C 4 - C 5 2.52 1.21 0.049 12. BD ( 1) C 4 - C 11 /196. BD*( 1) C 5 - C 6 2.41 1.23 0.049 12. BD ( 1) C 4 - C 11 /202. BD*( 1) C 11 - C 12 2.54 1.31 0.052 12. BD ( 1) C 4 - C 11 /204. BD*( 1) C 11 - H 17 0.60 1.14 0.023 12. BD ( 1) C 4 - C 11 /205. BD*( 1) C 12 - C 13 2.45 1.14 0.048 13. BD ( 1) C 5 - C 6 / 47. RY*( 1) C 1 0.73 2.00 0.034 13. BD ( 1) C 5 - C 6 / 48. RY*( 2) C 1 1.47 1.41 0.041 13. BD ( 1) C 5 - C 6 / 77. RY*( 1) C 4 1.45 1.81 0.046 13. BD ( 1) C 5 - C 6 /108. RY*( 1) N 8 0.90 1.83 0.036 13. BD ( 1) C 5 - C 6 /185. BD*( 1) C 1 - C 6 2.36 1.29 0.049 13. BD ( 1) C 5 - C 6 /187. BD*( 1) C 1 - H 20 2.17 1.19 0.046 13. BD ( 1) C 5 - C 6 /193. BD*( 1) C 4 - C 5 4.58 1.26 0.068 13. BD ( 1) C 5 - C 6 /195. BD*( 1) C 4 - C 11 3.14 1.19 0.055 13. BD ( 1) C 5 - C 6 /198. BD*( 1) C 6 - H 7 1.24 1.20 0.034 13. BD ( 1) C 5 - C 6 /199. BD*( 1) N 8 - O 9 2.21 1.13 0.045 14. BD ( 1) C 5 - N 8 / 77. RY*( 1) C 4 0.54 1.89 0.029 14. BD ( 1) C 5 - N 8 / 78. RY*( 2) C 4 0.95 2.10 0.040 14. BD ( 1) C 5 - N 8 / 97. RY*( 1) C 6 0.95 1.95 0.038 14. BD ( 1) C 5 - N 8 /118. RY*( 1) O 9 1.84 1.94 0.053 14. BD ( 1) C 5 - N 8 /128. RY*( 1) O 10 1.54 1.90 0.048 14. BD ( 1) C 5 - N 8 /185. BD*( 1) C 1 - C 6 1.72 1.38 0.043 14. BD ( 1) C 5 - N 8 /191. BD*( 1) C 3 - C 4 1.54 1.35 0.041 14. BD ( 1) C 5 - N 8 /193. BD*( 1) C 4 - C 5 0.67 1.35 0.027 14. BD ( 1) C 5 - N 8 /196. BD*( 1) C 5 - C 6 0.56 1.36 0.025 15. BD ( 1) C 6 - H 7 / 47. RY*( 1) C 1 1.09 1.81 0.040 15. BD ( 1) C 6 - H 7 / 88. RY*( 2) C 5 1.52 1.72 0.046 15. BD ( 1) C 6 - H 7 /184. BD*( 1) C 1 - C 2 3.47 1.10 0.055 15. BD ( 1) C 6 - H 7 /185. BD*( 1) C 1 - C 6 1.08 1.11 0.031 15. BD ( 1) C 6 - H 7 /193. BD*( 1) C 4 - C 5 4.99 1.07 0.065 15. BD ( 1) C 6 - H 7 /196. BD*( 1) C 5 - C 6 0.99 1.09 0.029 15. BD ( 1) C 6 - H 7 /197. BD*( 1) C 5 - N 8 0.91 0.81 0.025 16. BD ( 1) N 8 - O 9 / 42. LP ( 3) O 9 1.80 0.80 0.064 16. BD ( 1) N 8 - O 9 / 87. RY*( 1) C 5 1.68 2.16 0.054 16. BD ( 1) N 8 - O 9 /108. RY*( 1) N 8 0.68 2.18 0.034 16. BD ( 1) N 8 - O 9 /196. BD*( 1) C 5 - C 6 0.73 1.62 0.031 16. BD ( 1) N 8 - O 9 /197. BD*( 1) C 5 - N 8 0.59 1.35 0.026 17. BD ( 1) N 8 - O 10 / 87. RY*( 1) C 5 1.64 2.16 0.053 17. BD ( 1) N 8 - O 10 /108. RY*( 1) N 8 0.66 2.18 0.034 17. BD ( 1) N 8 - O 10 /193. BD*( 1) C 4 - C 5 0.86 1.61 0.033 17. BD ( 1) N 8 - O 10 /197. BD*( 1) C 5 - N 8 0.62 1.35 0.026 18. BD ( 2) N 8 - O 10 / 42. LP ( 3) O 9 12.46 0.18 0.079 18. BD ( 2) N 8 - O 10 / 89. RY*( 3) C 5 0.54 1.36 0.024 18. BD ( 2) N 8 - O 10 /119. RY*( 2) O 9 1.46 1.49 0.042 18. BD ( 2) N 8 - O 10 /194. BD*( 2) C 4 - C 5 3.87 0.46 0.042 18. BD ( 2) N 8 - O 10 /201. BD*( 2) N 8 - O 10 7.27 0.33 0.052 19. BD ( 1) C 11 - C 12 / 77. RY*( 1) C 4 2.11 1.82 0.055 19. BD ( 1) C 11 - C 12 /158. RY*( 1) C 13 0.61 1.54 0.027 19. BD ( 1) C 11 - C 12 /160. RY*( 3) C 13 1.33 1.74 0.043 19. BD ( 1) C 11 - C 12 /193. BD*( 1) C 4 - C 5 2.25 1.28 0.048 19. BD ( 1) C 11 - C 12 /195. BD*( 1) C 4 - C 11 2.57 1.21 0.050 19. BD ( 1) C 11 - C 12 /204. BD*( 1) C 11 - H 17 1.61 1.21 0.039 19. BD ( 1) C 11 - C 12 /205. BD*( 1) C 12 - C 13 1.17 1.21 0.034 19. BD ( 1) C 11 - C 12 /206. BD*( 1) C 12 - H 16 1.57 1.21 0.039 19. BD ( 1) C 11 - C 12 /207. BD*( 1) C 13 - O 14 1.38 1.36 0.039 20. BD ( 2) C 11 - C 12 / 79. RY*( 3) C 4 0.53 1.16 0.023 20. BD ( 2) C 11 - C 12 /161. RY*( 4) C 13 0.56 2.34 0.034 20. BD ( 2) C 11 - C 12 /191. BD*( 1) C 3 - C 4 0.76 0.82 0.023 20. BD ( 2) C 11 - C 12 /193. BD*( 1) C 4 - C 5 0.86 0.81 0.024 20. BD ( 2) C 11 - C 12 /194. BD*( 2) C 4 - C 5 10.36 0.28 0.052 20. BD ( 2) C 11 - C 12 /208. BD*( 2) C 13 - O 14 20.93 0.30 0.071 21. BD ( 1) C 11 - H 17 / 78. RY*( 2) C 4 0.70 1.81 0.032 21. BD ( 1) C 11 - H 17 /149. RY*( 2) C 12 1.19 1.58 0.039 21. BD ( 1) C 11 - H 17 /191. BD*( 1) C 3 - C 4 2.85 1.07 0.049 21. BD ( 1) C 11 - H 17 /194. BD*( 2) C 4 - C 5 1.08 0.54 0.024 21. BD ( 1) C 11 - H 17 /202. BD*( 1) C 11 - C 12 1.65 1.17 0.039 21. BD ( 1) C 11 - H 17 /206. BD*( 1) C 12 - H 16 4.97 1.00 0.063 22. BD ( 1) C 12 - C 13 /138. RY*( 1) C 11 2.24 1.81 0.057 22. BD ( 1) C 12 - C 13 /168. RY*( 1) O 14 1.26 1.82 0.043 22. BD ( 1) C 12 - C 13 /195. BD*( 1) C 4 - C 11 4.23 1.13 0.062 22. BD ( 1) C 12 - C 13 /202. BD*( 1) C 11 - C 12 2.44 1.30 0.050 23. BD ( 1) C 12 - H 16 /138. RY*( 1) C 11 0.56 1.67 0.027 23. BD ( 1) C 12 - H 16 /139. RY*( 2) C 11 0.82 1.32 0.029 23. BD ( 1) C 12 - H 16 /158. RY*( 1) C 13 0.68 1.32 0.027 23. BD ( 1) C 12 - H 16 /202. BD*( 1) C 11 - C 12 1.58 1.17 0.038 23. BD ( 1) C 12 - H 16 /204. BD*( 1) C 11 - H 17 4.03 0.99 0.057 23. BD ( 1) C 12 - H 16 /209. BD*( 1) C 13 - H 15 2.17 0.94 0.041 24. BD ( 1) C 13 - O 14 /148. RY*( 1) C 12 0.99 1.98 0.040 24. BD ( 1) C 13 - O 14 /158. RY*( 1) C 13 1.29 1.84 0.044 24. BD ( 1) C 13 - O 14 /202. BD*( 1) C 11 - C 12 0.98 1.69 0.036 24. BD ( 1) C 13 - O 14 /205. BD*( 1) C 12 - C 13 0.57 1.52 0.027 25. BD ( 2) C 13 - O 14 /151. RY*( 4) C 12 0.59 1.32 0.025 25. BD ( 2) C 13 - O 14 /203. BD*( 2) C 11 - C 12 6.34 0.40 0.046 26. BD ( 1) C 13 - H 15 /148. RY*( 1) C 12 1.24 1.46 0.038 26. BD ( 1) C 13 - H 15 /168. RY*( 1) O 14 1.49 1.68 0.045 26. BD ( 1) C 13 - H 15 /206. BD*( 1) C 12 - H 16 3.01 1.00 0.049 27. CR ( 1) C 1 / 58. RY*( 2) C 2 1.51 10.76 0.114 27. CR ( 1) C 1 / 97. RY*( 1) C 6 1.07 11.21 0.098 27. CR ( 1) C 1 / 98. RY*( 2) C 6 0.62 10.92 0.074 27. CR ( 1) C 1 /101. RY*( 5) C 6 0.51 11.24 0.068 27. CR ( 1) C 1 /188. BD*( 1) C 2 - C 3 0.70 10.64 0.077 27. CR ( 1) C 1 /190. BD*( 1) C 2 - H 19 0.64 10.53 0.074 27. CR ( 1) C 1 /196. BD*( 1) C 5 - C 6 0.78 10.62 0.082 27. CR ( 1) C 1 /198. BD*( 1) C 6 - H 7 0.68 10.54 0.076 28. CR ( 1) C 2 / 48. RY*( 2) C 1 1.56 10.76 0.116 28. CR ( 1) C 2 / 68. RY*( 2) C 3 1.47 10.85 0.113 28. CR ( 1) C 2 / 71. RY*( 5) C 3 0.55 11.17 0.070 28. CR ( 1) C 2 /185. BD*( 1) C 1 - C 6 0.67 10.64 0.076 28. CR ( 1) C 2 /187. BD*( 1) C 1 - H 20 0.66 10.54 0.074 28. CR ( 1) C 2 /191. BD*( 1) C 3 - C 4 0.87 10.61 0.086 28. CR ( 1) C 2 /192. BD*( 1) C 3 - H 18 0.65 10.53 0.074 29. CR ( 1) C 3 / 58. RY*( 2) C 2 1.75 10.76 0.123 29. CR ( 1) C 3 / 77. RY*( 1) C 4 1.96 11.15 0.132 29. CR ( 1) C 3 /184. BD*( 1) C 1 - C 2 0.74 10.63 0.079 29. CR ( 1) C 3 /190. BD*( 1) C 2 - H 19 0.61 10.53 0.072 29. CR ( 1) C 3 /193. BD*( 1) C 4 - C 5 0.85 10.60 0.085 29. CR ( 1) C 3 /195. BD*( 1) C 4 - C 11 0.83 10.53 0.084 30. CR ( 1) C 4 / 68. RY*( 2) C 3 1.40 10.87 0.110 30. CR ( 1) C 4 / 87. RY*( 1) C 5 1.29 11.17 0.107 30. CR ( 1) C 4 / 88. RY*( 2) C 5 0.57 11.27 0.072 30. CR ( 1) C 4 /139. RY*( 2) C 11 0.55 10.87 0.069 30. CR ( 1) C 4 /188. BD*( 1) C 2 - C 3 0.72 10.65 0.078 30. CR ( 1) C 4 /192. BD*( 1) C 3 - H 18 0.52 10.55 0.066 30. CR ( 1) C 4 /196. BD*( 1) C 5 - C 6 0.92 10.63 0.089 30. CR ( 1) C 4 /197. BD*( 1) C 5 - N 8 0.97 10.36 0.092 30. CR ( 1) C 4 /202. BD*( 1) C 11 - C 12 0.62 10.72 0.073 31. CR ( 1) C 5 / 78. RY*( 2) C 4 1.22 11.40 0.105 31. CR ( 1) C 5 / 98. RY*( 2) C 6 1.69 10.97 0.122 31. CR ( 1) C 5 /109. RY*( 2) N 8 0.69 11.49 0.080 31. CR ( 1) C 5 /185. BD*( 1) C 1 - C 6 0.63 10.69 0.074 31. CR ( 1) C 5 /191. BD*( 1) C 3 - C 4 0.57 10.66 0.070 31. CR ( 1) C 5 /193. BD*( 1) C 4 - C 5 0.62 10.65 0.073 31. CR ( 1) C 5 /195. BD*( 1) C 4 - C 11 1.07 10.58 0.095 31. CR ( 1) C 5 /196. BD*( 1) C 5 - C 6 0.78 10.67 0.082 31. CR ( 1) C 5 /197. BD*( 1) C 5 - N 8 1.05 10.39 0.096 31. CR ( 1) C 5 /198. BD*( 1) C 6 - H 7 0.59 10.59 0.071 31. CR ( 1) C 5 /199. BD*( 1) N 8 - O 9 0.53 10.53 0.068 31. CR ( 1) C 5 /200. BD*( 1) N 8 - O 10 0.51 10.53 0.066 32. CR ( 1) C 6 / 48. RY*( 2) C 1 1.67 10.76 0.120 32. CR ( 1) C 6 / 87. RY*( 1) C 5 1.83 11.15 0.128 32. CR ( 1) C 6 /107. RY*( 1) H 7 0.57 10.66 0.070 32. CR ( 1) C 6 /184. BD*( 1) C 1 - C 2 0.70 10.63 0.077 32. CR ( 1) C 6 /187. BD*( 1) C 1 - H 20 0.62 10.53 0.072 32. CR ( 1) C 6 /193. BD*( 1) C 4 - C 5 1.26 10.60 0.104 32. CR ( 1) C 6 /197. BD*( 1) C 5 - N 8 0.67 10.35 0.076 33. CR ( 1) N 8 / 88. RY*( 2) C 5 1.10 15.61 0.117 34. CR ( 1) O 9 /108. RY*( 1) N 8 2.60 20.08 0.205 34. CR ( 1) O 9 /109. RY*( 2) N 8 0.93 20.34 0.123 34. CR ( 1) O 9 /197. BD*( 1) C 5 - N 8 1.03 19.25 0.129 34. CR ( 1) O 9 /200. BD*( 1) N 8 - O 10 0.80 19.38 0.113 35. CR ( 1) O 10 /108. RY*( 1) N 8 2.70 20.07 0.209 35. CR ( 1) O 10 /109. RY*( 2) N 8 0.90 20.34 0.121 35. CR ( 1) O 10 /197. BD*( 1) C 5 - N 8 1.05 19.24 0.131 35. CR ( 1) O 10 /199. BD*( 1) N 8 - O 9 0.83 19.38 0.115 36. CR ( 1) C 11 / 78. RY*( 2) C 4 1.00 11.36 0.095 36. CR ( 1) C 11 /148. RY*( 1) C 12 2.31 11.01 0.142 36. CR ( 1) C 11 /180. RY*( 1) H 17 0.56 10.72 0.069 36. CR ( 1) C 11 /191. BD*( 1) C 3 - C 4 0.67 10.61 0.076 36. CR ( 1) C 11 /193. BD*( 1) C 4 - C 5 0.82 10.61 0.084 36. CR ( 1) C 11 /202. BD*( 1) C 11 - C 12 0.83 10.71 0.085 36. CR ( 1) C 11 /205. BD*( 1) C 12 - C 13 0.66 10.54 0.076 36. CR ( 1) C 11 /206. BD*( 1) C 12 - H 16 0.89 10.54 0.087 37. CR ( 1) C 12 /139. RY*( 2) C 11 1.75 10.85 0.123 37. CR ( 1) C 12 /140. RY*( 3) C 11 0.74 11.06 0.081 37. CR ( 1) C 12 /162. RY*( 5) C 13 0.61 11.77 0.076 37. CR ( 1) C 12 /179. RY*( 1) H 16 0.50 10.67 0.065 37. CR ( 1) C 12 /195. BD*( 1) C 4 - C 11 1.19 10.52 0.100 37. CR ( 1) C 12 /202. BD*( 1) C 11 - C 12 0.95 10.70 0.090 37. CR ( 1) C 12 /204. BD*( 1) C 11 - H 17 0.70 10.52 0.077 38. CR ( 1) C 13 /149. RY*( 2) C 12 0.89 11.20 0.089 38. CR ( 1) C 13 /202. BD*( 1) C 11 - C 12 0.63 10.78 0.074 39. CR ( 1) O 14 /158. RY*( 1) C 13 4.87 19.67 0.277 40. LP ( 1) O 9 / 42. LP ( 3) O 9 0.55 0.52 0.028 40. LP ( 1) O 9 /108. RY*( 1) N 8 4.89 1.90 0.086 40. LP ( 1) O 9 /109. RY*( 2) N 8 1.46 2.17 0.050 40. LP ( 1) O 9 /111. RY*( 4) N 8 1.03 3.05 0.050 40. LP ( 1) O 9 /112. RY*( 5) N 8 0.57 3.23 0.039 40. LP ( 1) O 9 /197. BD*( 1) C 5 - N 8 4.56 1.07 0.064 40. LP ( 1) O 9 /200. BD*( 1) N 8 - O 10 2.04 1.21 0.045 41. LP ( 2) O 9 /108. RY*( 1) N 8 0.92 1.40 0.033 41. LP ( 2) O 9 /109. RY*( 2) N 8 1.54 1.66 0.046 41. LP ( 2) O 9 /111. RY*( 4) N 8 1.55 2.55 0.058 41. LP ( 2) O 9 /112. RY*( 5) N 8 0.51 2.73 0.034 41. LP ( 2) O 9 /196. BD*( 1) C 5 - C 6 0.58 0.84 0.020 41. LP ( 2) O 9 /197. BD*( 1) C 5 - N 8 11.89 0.57 0.073 41. LP ( 2) O 9 /200. BD*( 1) N 8 - O 10 19.41 0.70 0.106 41. LP ( 2) O 9 /201. BD*( 2) N 8 - O 10 1.04 0.17 0.014 41. LP ( 2) O 9 /203. BD*( 2) C 11 - C 12 1.71 0.33 0.021 42. LP ( 3) O 9 /110. RY*( 3) N 8 3.75 2.26 0.097 42. LP ( 3) O 9 /115. RY*( 8) N 8 0.63 1.56 0.033 42. LP ( 3) O 9 /119. RY*( 2) O 9 0.87 1.31 0.036 42. LP ( 3) O 9 /199. BD*( 1) N 8 - O 9 4.21 0.68 0.055 42. LP ( 3) O 9 /201. BD*( 2) N 8 - O 10 159.54 0.15 0.140 42. LP ( 3) O 9 /204. BD*( 1) C 11 - H 17 0.61 0.74 0.022 43. LP ( 1) O 10 /108. RY*( 1) N 8 5.34 1.90 0.090 43. LP ( 1) O 10 /109. RY*( 2) N 8 1.39 2.17 0.049 43. LP ( 1) O 10 /111. RY*( 4) N 8 1.33 3.05 0.057 43. LP ( 1) O 10 /197. BD*( 1) C 5 - N 8 4.26 1.07 0.062 43. LP ( 1) O 10 /199. BD*( 1) N 8 - O 9 2.44 1.20 0.049 44. LP ( 2) O 10 / 42. LP ( 3) O 9 0.78 0.01 0.005 44. LP ( 2) O 10 /108. RY*( 1) N 8 0.86 1.39 0.032 44. LP ( 2) O 10 /109. RY*( 2) N 8 1.84 1.66 0.051 44. LP ( 2) O 10 /111. RY*( 4) N 8 1.00 2.55 0.046 44. LP ( 2) O 10 /112. RY*( 5) N 8 0.92 2.72 0.046 44. LP ( 2) O 10 /193. BD*( 1) C 4 - C 5 0.60 0.82 0.020 44. LP ( 2) O 10 /197. BD*( 1) C 5 - N 8 13.06 0.56 0.077 44. LP ( 2) O 10 /199. BD*( 1) N 8 - O 9 19.28 0.70 0.104 45. LP ( 1) O 14 /158. RY*( 1) C 13 11.82 1.47 0.118 45. LP ( 1) O 14 /205. BD*( 1) C 12 - C 13 1.53 1.14 0.038 45. LP ( 1) O 14 /209. BD*( 1) C 13 - H 15 1.21 1.09 0.033 46. LP ( 2) O 14 /159. RY*( 2) C 13 2.16 2.29 0.065 46. LP ( 2) O 14 /162. RY*( 5) C 13 0.86 1.96 0.038 46. LP ( 2) O 14 /178. RY*( 1) H 15 0.71 0.89 0.023 46. LP ( 2) O 14 /205. BD*( 1) C 12 - C 13 18.98 0.71 0.105 46. LP ( 2) O 14 /209. BD*( 1) C 13 - H 15 21.94 0.66 0.109 186. BD*( 2) C 1 - C 6 / 50. RY*( 4) C 1 1.70 0.69 0.079 186. BD*( 2) C 1 - C 6 /100. RY*( 4) C 6 1.57 1.18 0.100 189. BD*( 2) C 2 - C 3 / 60. RY*( 4) C 2 1.91 0.69 0.084 189. BD*( 2) C 2 - C 3 / 70. RY*( 4) C 3 2.09 0.76 0.092 194. BD*( 2) C 4 - C 5 / 79. RY*( 3) C 4 1.37 0.87 0.067 194. BD*( 2) C 4 - C 5 / 89. RY*( 3) C 5 0.78 0.90 0.051 194. BD*( 2) C 4 - C 5 /186. BD*( 2) C 1 - C 6 244.14 0.01 0.081 194. BD*( 2) C 4 - C 5 /189. BD*( 2) C 2 - C 3 253.89 0.01 0.082 194. BD*( 2) C 4 - C 5 /203. BD*( 2) C 11 - C 12 35.24 0.03 0.061 194. BD*( 2) C 4 - C 5 /204. BD*( 1) C 11 - H 17 0.64 0.46 0.032 197. BD*( 1) C 5 - N 8 / 90. RY*( 4) C 5 0.54 0.70 0.076 197. BD*( 1) C 5 - N 8 / 94. RY*( 8) C 5 0.67 2.02 0.145 197. BD*( 1) C 5 - N 8 /116. RY*( 9) N 8 0.74 1.64 0.137 197. BD*( 1) C 5 - N 8 /185. BD*( 1) C 1 - C 6 1.00 0.29 0.063 197. BD*( 1) C 5 - N 8 /191. BD*( 1) C 3 - C 4 1.12 0.27 0.062 197. BD*( 1) C 5 - N 8 /193. BD*( 1) C 4 - C 5 0.52 0.26 0.040 197. BD*( 1) C 5 - N 8 /195. BD*( 1) C 4 - C 11 1.40 0.19 0.058 197. BD*( 1) C 5 - N 8 /198. BD*( 1) C 6 - H 7 1.07 0.20 0.054 197. BD*( 1) C 5 - N 8 /199. BD*( 1) N 8 - O 9 0.72 0.13 0.030 197. BD*( 1) C 5 - N 8 /200. BD*( 1) N 8 - O 10 0.65 0.14 0.030 201. BD*( 2) N 8 - O 10 /110. RY*( 3) N 8 3.73 2.12 0.141 201. BD*( 2) N 8 - O 10 /115. RY*( 8) N 8 0.94 1.41 0.058 201. BD*( 2) N 8 - O 10 /119. RY*( 2) O 9 1.02 1.16 0.055 201. BD*( 2) N 8 - O 10 /129. RY*( 2) O 10 2.73 1.16 0.090 201. BD*( 2) N 8 - O 10 /134. RY*( 7) O 10 0.64 2.24 0.061 201. BD*( 2) N 8 - O 10 /194. BD*( 2) C 4 - C 5 17.72 0.13 0.059 201. BD*( 2) N 8 - O 10 /200. BD*( 1) N 8 - O 10 2.20 0.54 0.053 208. BD*( 2) C 13 - O 14 /169. RY*( 2) O 14 0.58 0.99 0.089 208. BD*( 2) C 13 - O 14 /203. BD*( 2) C 11 - C 12 33.45 0.02 0.068 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H7NO3) 1. BD ( 1) C 1 - C 2 1.98156 -0.72483 188(g),198(v),185(g),192(v) 98(v),68(v),187(g),190(g) 67(v) 2. BD ( 1) C 1 - C 6 1.97691 -0.72904 197(v),196(g),184(g),190(v) 198(g),58(v),88(v),87(v) 187(g),57(v) 3. BD ( 2) C 1 - C 6 1.63671 -0.28061 189(v),194(v),60(v) 4. BD ( 1) C 1 - H 20 1.98219 -0.55248 196(v),188(v),57(v),185(g) 184(g),97(v) 5. BD ( 1) C 2 - C 3 1.98098 -0.72965 195(v),191(g),184(g),187(v) 78(v),48(v),192(g),190(g) 47(v) 6. BD ( 2) C 2 - C 3 1.64402 -0.28080 194(v),186(v),50(v) 7. BD ( 1) C 2 - H 19 1.98191 -0.55289 191(v),185(v),47(v),67(v) 188(g),184(g) 8. BD ( 1) C 3 - C 4 1.96852 -0.71930 197(v),193(g),188(g),195(g) 190(v),58(v),204(v),192(g) 139(v),87(v),57(v),203(v) 88(v) 9. BD ( 1) C 3 - H 18 1.98026 -0.55046 193(v),184(v),57(v),78(v) 191(g),188(g) 10. BD ( 1) C 4 - C 5 1.97195 -0.73860 196(g),191(g),195(g),192(v) 200(v),198(v),202(v),97(v) 108(v),138(v),68(v),67(v) 11. BD ( 2) C 4 - C 5 1.62417 -0.28953 201(v),42(r),186(v),189(v) 203(v),99(v),113(v),140(v) 70(v),202(v),204(v) 12. BD ( 1) C 4 - C 11 1.97578 -0.68953 191(g),202(g),193(g),205(v) 196(v),188(v),88(v),149(v) 67(v),148(v),204(g) 13. BD ( 1) C 5 - C 6 1.97472 -0.74025 193(g),195(v),185(g),199(v) 187(v),48(v),77(v),198(g) 108(v),47(v) 14. BD ( 1) C 5 - N 8 1.98918 -0.82592 118(v),185(v),128(v),191(v) 78(v),97(v),193(g),196(g) 77(v) 15. BD ( 1) C 6 - H 7 1.97740 -0.55189 193(v),184(v),88(v),47(v) 185(g),196(g),197(v) 16. BD ( 1) N 8 - O 9 1.99436 -1.08863 42(g),87(v),196(v),108(g) 197(g) 17. BD ( 1) N 8 - O 10 1.99562 -1.09230 87(v),193(v),42(v),108(g) 197(g) 18. BD ( 2) N 8 - O 10 1.98560 -0.46796 42(v),201(g),194(v),119(v) 89(v) 19. BD ( 1) C 11 - C 12 1.98320 -0.75918 195(g),193(v),77(v),204(g) 206(g),207(v),160(v),205(g) 158(v) 20. BD ( 2) C 11 - C 12 1.83894 -0.29125 208(v),194(v),42(r),193(v) 191(v),161(v),79(v) 21. BD ( 1) C 11 - H 17 1.97254 -0.54384 206(v),191(v),202(g),194(v) 149(v),42(r),78(v) 22. BD ( 1) C 12 - C 13 1.98569 -0.67894 195(v),202(g),138(v),168(v) 23. BD ( 1) C 12 - H 16 1.97885 -0.54220 204(v),209(v),202(g),139(v) 158(v),138(v) 24. BD ( 1) C 13 - O 14 1.99755 -1.06585 158(g),148(v),202(v),205(g) 25. BD ( 2) C 13 - O 14 1.97061 -0.37623 203(v),151(v) 26. BD ( 1) C 13 - H 15 1.98811 -0.54278 206(v),168(v),148(v) 27. CR ( 1) C 1 1.99910 -10.08421 58(v),97(v),196(v),188(v) 198(v),190(v),98(v),101(v) 28. CR ( 1) C 2 1.99910 -10.08534 48(v),68(v),191(v),185(v) 187(v),192(v),71(v) 29. CR ( 1) C 3 1.99907 -10.08278 77(v),58(v),193(v),195(v) 184(v),190(v) 30. CR ( 1) C 4 1.99894 -10.09824 68(v),87(v),197(v),196(v) 188(v),202(v),88(v),139(v) 192(v) 31. CR ( 1) C 5 1.99871 -10.13217 98(v),78(v),197(g),195(v) 196(g),109(v),185(v),193(g) 198(v),191(v),199(v),200(v) 32. CR ( 1) C 6 1.99903 -10.08350 87(v),48(v),193(v),197(v) 184(v),187(v),107(v) 33. CR ( 1) N 8 1.99955 -14.43838 88(v) 34. CR ( 1) O 9 1.99982 -18.98492 108(v),197(v),109(v),200(v) 42(g) 35. CR ( 1) O 10 1.99983 -18.98255 108(v),197(v),109(v),199(v) 36. CR ( 1) C 11 1.99905 -10.08743 148(v),78(v),206(v),202(g) 193(v),191(v),205(v),180(v) 37. CR ( 1) C 12 1.99899 -10.07215 139(v),195(v),202(g),140(v) 204(v),162(v),179(v) 38. CR ( 1) C 13 1.99945 -10.15712 149(v),202(v) 39. CR ( 1) O 14 1.99982 -18.89032 158(v) 40. LP ( 1) O 9 1.97947 -0.80885 108(v),197(v),200(v),42(g) 109(v),111(v),112(v) 41. LP ( 2) O 9 1.89409 -0.30473 200(v),197(v),203(r),111(v) 109(v),201(v),108(v),196(r) 112(v) 42. LP ( 3) O 9 1.43886 -0.28818 201(v),199(g),110(v),119(g) 115(v),204(r) 43. LP ( 1) O 10 1.98115 -0.80895 108(v),197(v),199(v),109(v) 111(v) 44. LP ( 2) O 10 1.89531 -0.30184 199(v),197(v),42(r),109(v) 111(v),112(v),108(v),193(r) 45. LP ( 1) O 14 1.98371 -0.69242 158(v),205(v),209(v) 46. LP ( 2) O 14 1.88691 -0.26167 209(v),205(v),159(v),162(v) 178(r) 47. RY*( 1) C 1 0.00474 1.25505 48. RY*( 2) C 1 0.00282 0.67356 49. RY*( 3) C 1 0.00054 1.89215 50. RY*( 4) C 1 0.00047 0.69175 51. RY*( 5) C 1 0.00026 1.10969 52. RY*( 6) C 1 0.00011 2.34171 53. RY*( 7) C 1 0.00005 3.41220 54. RY*( 8) C 1 0.00001 2.18968 55. RY*( 9) C 1 0.00000 1.69647 56. RY*( 10) C 1 0.00001 2.85248 57. RY*( 1) C 2 0.00476 1.24812 58. RY*( 2) C 2 0.00289 0.67471 59. RY*( 3) C 2 0.00063 1.90480 60. RY*( 4) C 2 0.00035 0.69104 61. RY*( 5) C 2 0.00023 1.13948 62. RY*( 6) C 2 0.00011 2.33690 63. RY*( 7) C 2 0.00005 3.31620 64. RY*( 8) C 2 0.00001 2.17229 65. RY*( 9) C 2 0.00000 1.67372 66. RY*( 10) C 2 0.00001 2.94763 67. RY*( 1) C 3 0.00458 1.24615 68. RY*( 2) C 3 0.00274 0.76704 69. RY*( 3) C 3 0.00058 1.83766 70. RY*( 4) C 3 0.00041 0.75925 71. RY*( 5) C 3 0.00034 1.08229 72. RY*( 6) C 3 0.00010 2.29928 73. RY*( 7) C 3 0.00005 3.51415 74. RY*( 8) C 3 0.00004 2.16151 75. RY*( 9) C 3 0.00001 1.85616 76. RY*( 10) C 3 0.00001 2.80807 77. RY*( 1) C 4 0.00610 1.06551 78. RY*( 2) C 4 0.00522 1.27031 79. RY*( 3) C 4 0.00121 0.86550 80. RY*( 4) C 4 0.00074 1.90381 81. RY*( 5) C 4 0.00050 1.61005 82. RY*( 6) C 4 0.00031 1.45317 83. RY*( 7) C 4 0.00013 2.31863 84. RY*( 8) C 4 0.00010 2.36550 85. RY*( 9) C 4 0.00006 3.61536 86. RY*( 10) C 4 0.00002 2.62713 87. RY*( 1) C 5 0.00766 1.06794 88. RY*( 2) C 5 0.00597 1.16854 89. RY*( 3) C 5 0.00123 0.88932 90. RY*( 4) C 5 0.00107 0.95792 91. RY*( 5) C 5 0.00080 1.85948 92. RY*( 6) C 5 0.00027 2.44040 93. RY*( 7) C 5 0.00026 1.76616 94. RY*( 8) C 5 0.00021 2.27915 95. RY*( 9) C 5 0.00006 3.80130 96. RY*( 10) C 5 0.00002 2.56302 97. RY*( 1) C 6 0.00502 1.12195 98. RY*( 2) C 6 0.00367 0.84069 99. RY*( 3) C 6 0.00078 1.35880 100. RY*( 4) C 6 0.00050 1.18007 101. RY*( 5) C 6 0.00040 1.15547 102. RY*( 6) C 6 0.00009 2.34506 103. RY*( 7) C 6 0.00004 3.47812 104. RY*( 8) C 6 0.00005 2.24451 105. RY*( 9) C 6 0.00001 1.73364 106. RY*( 10) C 6 0.00001 2.87380 107. RY*( 1) H 7 0.00140 0.57189 108. RY*( 1) N 8 0.01592 1.09046 109. RY*( 2) N 8 0.00965 1.35851 110. RY*( 3) N 8 0.00865 1.97677 111. RY*( 4) N 8 0.00332 2.24475 112. RY*( 5) N 8 0.00291 2.42166 113. RY*( 6) N 8 0.00137 1.51012 114. RY*( 7) N 8 0.00029 2.48865 115. RY*( 8) N 8 0.00020 1.27236 116. RY*( 9) N 8 0.00019 1.90395 117. RY*( 10) N 8 0.00001 2.49281 118. RY*( 1) O 9 0.00256 1.11390 119. RY*( 2) O 9 0.00192 1.02161 120. RY*( 3) O 9 0.00150 1.69148 121. RY*( 4) O 9 0.00019 1.15035 122. RY*( 5) O 9 0.00004 2.40785 123. RY*( 6) O 9 0.00002 2.13703 124. RY*( 7) O 9 0.00002 2.57986 125. RY*( 8) O 9 0.00000 2.35467 126. RY*( 9) O 9 0.00001 2.15405 127. RY*( 10) O 9 0.00000 2.36037 128. RY*( 1) O 10 0.00251 1.07651 129. RY*( 2) O 10 0.00232 1.01819 130. RY*( 3) O 10 0.00146 1.67674 131. RY*( 4) O 10 0.00010 1.16574 132. RY*( 5) O 10 0.00003 2.86151 133. RY*( 6) O 10 0.00004 1.84230 134. RY*( 7) O 10 0.00000 2.09972 135. RY*( 8) O 10 0.00001 2.28285 136. RY*( 9) O 10 0.00001 2.50669 137. RY*( 10) O 10 0.00000 2.32915 138. RY*( 1) C 11 0.00487 1.13166 139. RY*( 2) C 11 0.00394 0.77413 140. RY*( 3) C 11 0.00096 0.99135 141. RY*( 4) C 11 0.00050 1.41406 142. RY*( 5) C 11 0.00023 1.43239 143. RY*( 6) C 11 0.00017 2.20544 144. RY*( 7) C 11 0.00006 3.15441 145. RY*( 8) C 11 0.00003 2.04529 146. RY*( 9) C 11 0.00001 3.01586 147. RY*( 10) C 11 0.00002 2.21271 148. RY*( 1) C 12 0.00495 0.91858 149. RY*( 2) C 12 0.00401 1.03947 150. RY*( 3) C 12 0.00086 1.10658 151. RY*( 4) C 12 0.00054 0.94120 152. RY*( 5) C 12 0.00019 1.68634 153. RY*( 6) C 12 0.00009 3.09425 154. RY*( 7) C 12 0.00004 2.12157 155. RY*( 8) C 12 0.00001 2.37524 156. RY*( 9) C 12 0.00001 2.92379 157. RY*( 10) C 12 0.00001 2.01022 158. RY*( 1) C 13 0.01277 0.77676 159. RY*( 2) C 13 0.00387 2.02914 160. RY*( 3) C 13 0.00213 0.98550 161. RY*( 4) C 13 0.00114 2.04583 162. RY*( 5) C 13 0.00035 1.70012 163. RY*( 6) C 13 0.00005 2.67698 164. RY*( 7) C 13 0.00003 1.31930 165. RY*( 8) C 13 0.00001 2.48826 166. RY*( 9) C 13 0.00002 2.14192 167. RY*( 10) C 13 0.00000 1.93345 168. RY*( 1) O 14 0.00312 1.14168 169. RY*( 2) O 14 0.00043 1.00270 170. RY*( 3) O 14 0.00034 1.66910 171. RY*( 4) O 14 0.00006 2.54087 172. RY*( 5) O 14 0.00003 1.86209 173. RY*( 6) O 14 0.00000 2.77565 174. RY*( 7) O 14 0.00000 2.01014 175. RY*( 8) O 14 0.00000 1.86700 176. RY*( 9) O 14 0.00000 1.87336 177. RY*( 10) O 14 0.00000 1.83056 178. RY*( 1) H 15 0.00325 0.62456 179. RY*( 1) H 16 0.00161 0.60098 180. RY*( 1) H 17 0.00211 0.62807 181. RY*( 1) H 18 0.00095 0.58308 182. RY*( 1) H 19 0.00076 0.53402 183. RY*( 1) H 20 0.00072 0.53412 184. BD*( 1) C 1 - C 2 0.01583 0.54439 185. BD*( 1) C 1 - C 6 0.01532 0.55384 186. BD*( 2) C 1 - C 6 0.29574 0.00390 189(v),194(v),50(g),100(g) 187. BD*( 1) C 1 - H 20 0.01195 0.45023 188. BD*( 1) C 2 - C 3 0.01437 0.55378 189. BD*( 2) C 2 - C 3 0.29498 0.00368 186(v),194(v),70(g),60(g) 190. BD*( 1) C 2 - H 19 0.01176 0.44789 191. BD*( 1) C 3 - C 4 0.02194 0.52676 192. BD*( 1) C 3 - H 18 0.01230 0.44817 193. BD*( 1) C 4 - C 5 0.02944 0.51991 194. BD*( 2) C 4 - C 5 0.42649 -0.00830 189(v),186(v),203(v),201(v) 79(g),89(g),204(v) 195. BD*( 1) C 4 - C 11 0.02306 0.45198 196. BD*( 1) C 5 - C 6 0.01971 0.53610 197. BD*( 1) C 5 - N 8 0.10236 0.26165 195(v),198(v),191(v),185(v) 116(g),94(g),90(g) 198. BD*( 1) C 6 - H 7 0.01381 0.45747 199. BD*( 1) N 8 - O 9 0.06461 0.39461 200. BD*( 1) N 8 - O 10 0.06095 0.39926 201. BD*( 2) N 8 - O 10 0.62059 -0.13863 42(v),194(v),110(g),129(g) 200(g),119(v),115(g),134(g) 202. BD*( 1) C 11 - C 12 0.01377 0.62486 203. BD*( 2) C 11 - C 12 0.08880 0.02571 204. BD*( 1) C 11 - H 17 0.01988 0.45250 205. BD*( 1) C 12 - C 13 0.05195 0.45050 206. BD*( 1) C 12 - H 16 0.01783 0.45322 207. BD*( 1) C 13 - O 14 0.00368 0.59977 208. BD*( 2) C 13 - O 14 0.11554 0.00781 203(v),169(g) 209. BD*( 1) C 13 - H 15 0.06472 0.40150 ------------------------------- Total Lewis 89.38728 ( 97.1601%) Valence non-Lewis 2.43136 ( 2.6428%) Rydberg non-Lewis 0.18136 ( 0.1971%) ------------------------------- Total unit 1 92.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C9H7N1O3\PLAMPKIN\03-Apr-2024\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ C9H7O3N E anti anti C1 S0 NBO\\0,1\C\C,1,1.396460054\C,2,1.391506345,1 ,120.2249597\C,3,1.407767857,2,122.0397942,1,-1.11260941,0\C,4,1.41261 2897,3,116.1328801,2,1.07479937,0\C,1,1.390643101,2,119.4520771,3,0.12 511579,0\H,6,1.082773719,1,121.587589,2,-179.8558643,0\N,5,1.474414606 ,4,121.5401907,3,-178.3807026,0\O,8,1.232349445,5,118.2138196,4,19.492 44194,0\O,8,1.230005904,5,117.4999949,4,-161.3184439,0\C,4,1.471090399 ,3,119.3665566,2,178.116012,0\C,11,1.346948515,4,124.6995941,3,32.4193 283,0\C,12,1.470215638,11,120.7462704,4,-177.166167,0\O,13,1.216917943 ,12,123.9576239,11,179.2329574,0\H,13,1.112820372,12,114.8831008,11,-0 .60376519,0\H,12,1.087369056,11,122.9038707,4,4.21686236,0\H,11,1.0855 65764,4,117.1929014,3,-147.2266709,0\H,3,1.084875018,2,119.5780588,1,1 77.0445039,0\H,2,1.086088041,1,120.2121325,6,179.2654612,0\H,1,1.08547 2184,2,120.6613893,3,-179.6553144,0\\Version=ES64L-G16RevC.01\State=1- A\HF=-627.4678515\RMSD=4.929e-09\Dipole=-2.0495573,0.4363083,-0.331298 \Quadrupole=7.2197189,3.0409819,-10.2607008,2.4370335,-1.9010097,3.276 6157\PG=C01 [X(C9H7N1O3)]\\@ The archive entry for this job was punched. ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 2 minutes 17.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.1 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 17:17:49 2024. -----Kestrel cluster job statistics----- Time info: real 0m18.448s user 2m9.880s sys 0m7.385s Disk space usage: 3.9M /scratch/305142.kestrel.chem.wisc.edu