Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286688/Gau-8122.inp" -scrdir="/scratch/webmo-13362/286688/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8123. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 1-Sep-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------------------------- C10H15N (S)-methamphetamine --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 N 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 H 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 H 8 B10 7 A9 2 D8 0 H 7 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 C 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 C 15 B15 14 A14 1 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 14 B18 15 A17 16 D16 0 H 19 B19 14 A18 15 D17 0 H 18 B20 19 A19 14 D18 0 H 17 B21 16 A20 15 D19 0 H 16 B22 17 A21 18 D20 0 H 15 B23 16 A22 17 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.54714 B2 1.53177 B3 1.09477 B4 1.09632 B5 1.09423 B6 1.46875 B7 1.46023 B8 1.095 B9 1.09475 B10 1.10692 B11 1.01878 B12 1.10928 B13 1.51349 B14 1.40111 B15 1.39637 B16 1.3952 B17 1.39669 B18 1.40294 B19 1.08819 B20 1.0871 B21 1.08677 B22 1.08704 B23 1.0877 B24 1.10014 B25 1.0966 A1 111.72496 A2 111.54767 A3 110.0732 A4 110.66663 A5 107.8849 A6 114.7794 A7 109.01494 A8 110.39398 A9 114.14346 A10 108.13882 A11 107.70577 A12 114.54793 A13 121.24817 A14 121.06158 A15 120.1268 A16 119.48363 A17 118.13679 A18 119.37085 A19 119.78972 A20 120.28066 A21 120.13139 A22 119.68688 A23 107.96935 A24 108.14357 D1 177.02036 D2 -63.04583 D3 57.26376 D4 -121.6859 D5 -167.674 D6 171.09385 D7 -71.32853 D8 50.04613 D9 -46.7778 D10 118.25225 D11 -64.24427 D12 104.73885 D13 -179.40835 D14 -0.03285 D15 -0.11393 D16 0.24276 D17 179.35617 D18 179.84124 D19 -179.83452 D20 179.68981 D21 179.78745 D22 174.21398 D23 59.27975 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 1.547137 3 6 0 1.422968 0.000000 2.114123 4 1 0 1.420090 0.052930 3.207607 5 1 0 1.945291 -0.917867 1.819804 6 1 0 1.986659 0.861203 1.742743 7 7 0 -0.734200 -1.189426 1.998200 8 6 0 -1.072034 -1.197912 3.418783 9 1 0 -1.747206 -2.036186 3.619932 10 1 0 -0.172890 -1.352619 4.023824 11 1 0 -1.559289 -0.269583 3.773845 12 1 0 -1.600035 -1.248969 1.464624 13 1 0 -0.500208 0.930845 1.884500 14 6 0 0.598222 1.239925 -0.628786 15 6 0 1.873834 1.217959 -1.207950 16 6 0 2.427001 2.367315 -1.776143 17 6 0 1.709520 3.563894 -1.775144 18 6 0 0.435355 3.600935 -1.204293 19 6 0 -0.112532 2.449451 -0.639574 20 1 0 -1.109344 2.486635 -0.204664 21 1 0 -0.134681 4.526596 -1.203694 22 1 0 2.136534 4.459258 -2.219055 23 1 0 3.417483 2.325333 -2.222067 24 1 0 2.438061 0.288083 -1.215752 25 1 0 -1.041146 -0.105499 -0.339402 26 1 0 0.532340 -0.895842 -0.341480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547137 0.000000 3 C 2.548402 1.531767 0.000000 4 H 3.508305 2.185548 1.094769 0.000000 5 H 2.817503 2.168175 1.096323 1.773212 0.000000 6 H 2.779504 2.174109 1.094231 1.766390 1.781218 7 N 2.438562 1.468755 2.466079 2.765335 2.699118 8 C 3.777873 2.467247 3.059766 2.796406 3.426282 9 H 4.505851 3.390466 4.057526 3.816567 4.257421 10 H 4.248603 2.827269 2.832543 2.275822 3.087621 11 H 4.092183 2.731718 3.423625 3.049809 4.064557 12 H 2.503030 2.031463 3.334714 3.722108 3.578423 13 H 2.160561 1.109277 2.148908 2.491765 3.066331 14 C 1.513491 2.574864 3.121085 4.099066 3.530758 15 C 2.540437 3.547560 3.566913 4.589152 3.705962 16 C 3.827427 4.747494 4.663307 5.586413 4.894415 17 C 4.333005 5.163463 5.282977 6.102332 5.750254 18 C 3.821856 4.552651 4.995397 5.746556 5.643105 19 C 2.534073 3.285449 3.992545 4.784668 4.649946 20 H 2.730546 3.237716 4.239425 4.895360 5.001989 21 H 4.685839 5.298611 5.824452 6.472293 6.565820 22 H 5.419776 6.215623 6.258641 7.026926 6.727736 23 H 4.692968 5.594039 5.309219 6.215687 5.387246 24 H 2.739559 3.696036 3.493060 4.545070 3.303292 25 H 1.100140 2.157347 3.478904 4.320192 3.773714 26 H 1.096598 2.157033 2.761473 3.779456 2.582259 6 7 8 9 10 6 H 0.000000 7 N 3.416637 0.000000 8 C 4.050268 1.460226 0.000000 9 H 5.085317 2.091220 1.094998 0.000000 10 H 3.842914 2.108282 1.094746 1.763197 0.000000 11 H 4.240023 2.163283 1.106923 1.783223 1.776952 12 H 4.170678 1.018783 2.024878 2.299288 2.932063 13 H 2.491878 2.136171 2.685631 3.656501 3.146117 14 C 2.774048 3.818134 5.011549 5.855386 5.381698 15 C 2.974322 4.782964 5.993432 6.856372 6.178059 16 C 3.852899 6.073653 7.207034 8.119880 7.364574 17 C 4.444871 6.542472 7.575534 8.509800 7.832216 18 C 4.312505 5.879743 6.831836 7.733941 7.227784 19 C 3.550292 4.537152 5.540231 6.398163 6.017197 20 H 4.002457 4.301948 5.167847 5.957374 5.787653 21 H 5.159136 6.579092 7.417271 8.302873 7.867247 22 H 5.353906 7.611438 8.607189 9.558661 8.836566 23 H 4.462136 6.884814 8.024227 8.934530 8.088836 24 H 3.047117 4.751395 6.000655 6.804596 6.079648 25 H 3.799664 2.594898 3.913857 4.461211 4.620273 26 H 3.089699 2.676643 4.099371 4.710573 4.445433 11 12 13 14 15 11 H 0.000000 12 H 2.508657 0.000000 13 H 2.476349 2.477399 0.000000 14 C 5.129973 3.925467 2.760197 0.000000 15 C 6.230360 5.029528 3.909189 1.401107 0.000000 16 C 7.324350 6.308494 4.902276 2.435543 1.396372 17 C 7.494794 6.679289 5.020841 2.819566 2.419116 18 C 6.613726 5.898093 4.188711 2.435590 2.783489 19 C 5.381869 4.507618 2.971095 1.402940 2.405260 20 H 4.860835 4.120926 2.675095 2.156374 3.393446 21 H 7.057530 6.528731 4.753943 3.416119 3.870559 22 H 8.481503 7.753405 6.020073 3.906337 3.405491 23 H 8.212966 7.179332 5.844382 3.415390 2.153500 24 H 6.417621 5.084600 4.319506 2.153030 1.087695 25 H 4.148999 2.207802 2.512442 2.140428 3.317081 26 H 4.658649 2.816688 3.059074 2.156012 2.649251 16 17 18 19 20 16 C 0.000000 17 C 1.395200 0.000000 18 C 2.411531 1.396688 0.000000 19 C 2.783480 2.418961 1.394634 0.000000 20 H 3.871631 3.401895 2.151051 1.088193 0.000000 21 H 3.398883 2.157411 1.087101 2.152499 2.471735 22 H 2.157955 1.086773 2.158812 3.404759 4.299389 23 H 1.087044 2.156598 3.399428 3.870490 4.958639 24 H 2.153454 3.402151 3.871168 3.392493 4.294183 25 H 4.495228 4.805410 4.082370 2.734995 2.596529 26 H 4.036854 4.830155 4.579831 3.419898 3.762313 21 22 23 24 25 21 H 0.000000 22 H 2.488756 0.000000 23 H 4.301222 2.488871 0.000000 24 H 4.958239 4.300725 2.474334 0.000000 25 H 4.798435 5.870924 5.415971 3.609400 0.000000 26 H 5.530928 5.897103 4.715573 2.407862 1.760825 26 26 H 0.000000 Stoichiometry C10H15N Framework group C1[X(C10H15N)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580237 -0.019332 1.011399 2 6 0 -1.651483 -0.037620 -0.104724 3 6 0 -1.574550 1.213579 -0.985004 4 1 0 -2.298672 1.173373 -1.805095 5 1 0 -1.787360 2.107747 -0.387425 6 1 0 -0.578828 1.313796 -1.427537 7 7 0 -2.969240 -0.136116 0.536412 8 6 0 -4.069775 -0.447587 -0.371370 9 1 0 -4.969700 -0.655056 0.216943 10 1 0 -4.291297 0.412404 -1.011536 11 1 0 -3.880740 -1.316362 -1.030745 12 1 0 -2.923682 -0.867378 1.244296 13 1 0 -1.452853 -0.918813 -0.748572 14 6 0 0.848112 -0.062540 0.512794 15 6 0 1.655930 1.082211 0.521519 16 6 0 2.969345 1.040785 0.049205 17 6 0 3.499691 -0.152690 -0.441646 18 6 0 2.707779 -1.303107 -0.454022 19 6 0 1.397146 -1.255978 0.020344 20 1 0 0.790966 -2.159677 0.014097 21 1 0 3.113220 -2.239624 -0.828647 22 1 0 4.522456 -0.188403 -0.807366 23 1 0 3.577984 1.941260 0.068411 24 1 0 1.250855 2.015647 0.905827 25 1 0 -0.756458 -0.886387 1.665211 26 1 0 -0.742955 0.873956 1.626287 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8682404 0.5172791 0.4875894 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 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 **** 5 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 **** 6 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 **** 7 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 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 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 **** 12 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 **** 13 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 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 19 0 S 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 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 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 **** 25 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 **** 26 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 195 symmetry adapted cartesian basis functions of A symmetry. There are 195 symmetry adapted basis functions of A symmetry. 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 588.3199593996 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 195 RedAO= T EigKep= 4.66D-04 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -444.843504261 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0100 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31230 -10.21047 -10.19764 -10.19230 -10.18671 Alpha occ. eigenvalues -- -10.18628 -10.18518 -10.18446 -10.18397 -10.18393 Alpha occ. eigenvalues -- -10.16536 -0.89826 -0.85000 -0.78008 -0.73905 Alpha occ. eigenvalues -- -0.73218 -0.68215 -0.65358 -0.60111 -0.58429 Alpha occ. eigenvalues -- -0.56099 -0.50753 -0.48710 -0.46104 -0.45657 Alpha occ. eigenvalues -- -0.43953 -0.43491 -0.41522 -0.40586 -0.39194 Alpha occ. eigenvalues -- -0.38646 -0.37814 -0.36059 -0.35176 -0.34297 Alpha occ. eigenvalues -- -0.33308 -0.33052 -0.32193 -0.24576 -0.23764 Alpha occ. eigenvalues -- -0.21732 Alpha virt. eigenvalues -- 0.00135 0.00414 0.08394 0.09607 0.11966 Alpha virt. eigenvalues -- 0.12120 0.13436 0.14902 0.15401 0.16228 Alpha virt. eigenvalues -- 0.16725 0.17107 0.17493 0.18005 0.19167 Alpha virt. eigenvalues -- 0.19663 0.20244 0.22496 0.23376 0.24318 Alpha virt. eigenvalues -- 0.25737 0.26432 0.30437 0.31029 0.33196 Alpha virt. eigenvalues -- 0.33967 0.35449 0.45861 0.50094 0.51345 Alpha virt. eigenvalues -- 0.52972 0.54163 0.55049 0.55938 0.56344 Alpha virt. eigenvalues -- 0.57621 0.58515 0.59885 0.59959 0.60847 Alpha virt. eigenvalues -- 0.61451 0.61881 0.62325 0.63238 0.64906 Alpha virt. eigenvalues -- 0.66887 0.68078 0.72312 0.72980 0.75660 Alpha virt. eigenvalues -- 0.77709 0.78727 0.82131 0.82634 0.83147 Alpha virt. eigenvalues -- 0.83636 0.84370 0.84650 0.86438 0.86586 Alpha virt. eigenvalues -- 0.89740 0.90783 0.91316 0.92180 0.92346 Alpha virt. eigenvalues -- 0.94805 0.95125 0.96524 0.97313 0.99326 Alpha virt. eigenvalues -- 0.99863 1.01064 1.03196 1.04216 1.10810 Alpha virt. eigenvalues -- 1.12179 1.13037 1.17119 1.18654 1.21525 Alpha virt. eigenvalues -- 1.26514 1.29894 1.32535 1.37665 1.42158 Alpha virt. eigenvalues -- 1.43640 1.44439 1.47327 1.48784 1.49702 Alpha virt. eigenvalues -- 1.51555 1.51911 1.60367 1.61975 1.70557 Alpha virt. eigenvalues -- 1.75757 1.77399 1.80128 1.82006 1.83555 Alpha virt. eigenvalues -- 1.86142 1.90310 1.91221 1.93518 1.95817 Alpha virt. eigenvalues -- 1.96881 1.98117 2.00888 2.03113 2.05278 Alpha virt. eigenvalues -- 2.05878 2.07067 2.13298 2.14491 2.15021 Alpha virt. eigenvalues -- 2.15952 2.17927 2.19742 2.24097 2.28347 Alpha virt. eigenvalues -- 2.30470 2.31324 2.32237 2.33760 2.36218 Alpha virt. eigenvalues -- 2.37758 2.41478 2.49071 2.54149 2.55884 Alpha virt. eigenvalues -- 2.58143 2.59303 2.66573 2.70701 2.73410 Alpha virt. eigenvalues -- 2.74398 2.75238 2.75527 2.77296 2.86247 Alpha virt. eigenvalues -- 2.93775 3.05879 3.41280 3.93135 4.09630 Alpha virt. eigenvalues -- 4.12297 4.16169 4.20420 4.26760 4.33813 Alpha virt. eigenvalues -- 4.34631 4.42802 4.58672 4.70680 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31230 -10.21047 -10.19764 -10.19230 -10.18671 1 1 C 1S 0.00000 0.00356 -0.00006 0.01454 -0.00061 2 2S 0.00008 -0.00008 -0.00013 0.00087 -0.00017 3 2PX 0.00001 -0.00008 -0.00005 -0.00020 -0.00002 4 2PY -0.00001 0.00002 -0.00002 -0.00002 0.00002 5 2PZ 0.00001 0.00005 -0.00001 0.00002 0.00002 6 3S -0.00011 0.00473 0.00115 0.00086 0.00036 7 3PX 0.00035 -0.00228 -0.00002 0.00170 0.00011 8 3PY 0.00013 0.00069 0.00024 0.00013 -0.00031 9 3PZ 0.00003 -0.00187 -0.00037 0.00068 -0.00023 10 4XX -0.00007 -0.00029 0.00000 -0.00050 0.00000 11 4YY -0.00001 -0.00012 -0.00005 -0.00011 -0.00004 12 4ZZ 0.00000 -0.00031 0.00000 -0.00025 -0.00003 13 4XY -0.00001 -0.00004 -0.00001 0.00000 -0.00002 14 4XZ -0.00002 -0.00013 0.00001 0.00009 -0.00002 15 4YZ -0.00001 -0.00002 0.00000 -0.00003 0.00000 16 2 C 1S -0.00002 0.99325 0.00025 0.00010 0.00001 17 2S 0.00000 0.05018 -0.00031 -0.00033 0.00003 18 2PX -0.00024 -0.00022 0.00012 -0.00022 -0.00002 19 2PY 0.00001 0.00015 0.00003 -0.00003 -0.00001 20 2PZ 0.00011 0.00017 0.00013 0.00004 0.00000 21 3S 0.00057 -0.02337 0.00118 0.00152 -0.00028 22 3PX -0.00009 -0.00005 -0.00143 0.00225 -0.00002 23 3PY -0.00022 -0.00216 -0.00039 0.00003 0.00015 24 3PZ 0.00012 -0.00066 -0.00074 -0.00023 -0.00012 25 4XX 0.00010 -0.00855 0.00004 -0.00016 -0.00002 26 4YY -0.00005 -0.00853 -0.00010 -0.00015 0.00000 27 4ZZ 0.00001 -0.00855 -0.00009 -0.00012 0.00000 28 4XY 0.00000 -0.00001 0.00002 0.00000 0.00000 29 4XZ -0.00007 -0.00005 -0.00006 0.00013 0.00000 30 4YZ -0.00001 0.00009 0.00001 0.00001 0.00001 31 3 C 1S 0.00001 0.00224 -0.00007 -0.00003 0.00001 32 2S 0.00008 -0.00031 -0.00003 0.00006 0.00002 33 2PX -0.00001 0.00001 0.00009 -0.00010 0.00000 34 2PY 0.00000 -0.00003 0.00006 0.00008 0.00000 35 2PZ 0.00000 0.00004 -0.00002 -0.00014 0.00000 36 3S -0.00004 0.00651 -0.00004 -0.00102 -0.00012 37 3PX 0.00024 -0.00035 -0.00004 -0.00031 -0.00001 38 3PY 0.00007 -0.00223 0.00011 0.00010 0.00004 39 3PZ -0.00012 0.00197 0.00006 0.00048 -0.00002 40 4XX -0.00001 -0.00016 -0.00005 -0.00002 0.00000 41 4YY -0.00002 -0.00032 -0.00007 -0.00001 0.00001 42 4ZZ -0.00003 -0.00013 -0.00002 -0.00002 0.00001 43 4XY -0.00003 -0.00002 -0.00004 0.00007 0.00000 44 4XZ 0.00003 -0.00002 0.00004 -0.00005 0.00000 45 4YZ 0.00002 0.00013 -0.00003 -0.00002 0.00000 46 4 H 1S 0.00002 -0.00021 -0.00001 0.00008 0.00000 47 2S 0.00004 -0.00013 -0.00013 0.00031 0.00000 48 5 H 1S 0.00006 -0.00028 0.00002 0.00003 0.00000 49 2S -0.00006 -0.00009 -0.00013 -0.00013 0.00000 50 6 H 1S -0.00001 -0.00020 0.00001 -0.00012 0.00000 51 2S -0.00013 0.00001 0.00012 0.00089 0.00003 52 7 N 1S 0.99273 -0.00015 -0.00010 -0.00004 -0.00001 53 2S 0.03474 -0.00025 -0.00001 -0.00016 -0.00002 54 2PX 0.00015 -0.00011 0.00014 -0.00003 0.00000 55 2PY -0.00105 -0.00001 0.00001 0.00000 0.00000 56 2PZ -0.00047 0.00006 0.00010 -0.00001 0.00000 57 3S 0.00315 0.00428 0.00178 0.00119 0.00015 58 3PX -0.00016 0.00182 -0.00115 0.00080 0.00010 59 3PY 0.00060 0.00045 -0.00008 0.00003 -0.00002 60 3PZ 0.00034 -0.00048 -0.00021 -0.00012 0.00001 61 4XX -0.00826 -0.00049 -0.00035 -0.00001 0.00000 62 4YY -0.00816 -0.00009 -0.00001 -0.00011 -0.00001 63 4ZZ -0.00821 -0.00027 -0.00028 -0.00007 -0.00001 64 4XY -0.00002 0.00004 -0.00010 0.00001 0.00000 65 4XZ 0.00001 0.00019 -0.00020 -0.00007 -0.00001 66 4YZ -0.00005 -0.00001 -0.00008 -0.00002 0.00000 67 8 C 1S 0.00000 -0.00037 0.99292 0.00018 0.00000 68 2S 0.00013 -0.00035 0.04955 -0.00008 0.00000 69 2PX 0.00022 -0.00010 0.00029 -0.00004 0.00000 70 2PY 0.00009 0.00001 0.00009 -0.00001 0.00000 71 2PZ 0.00019 0.00005 0.00015 0.00003 0.00000 72 3S 0.00000 0.00127 -0.01540 0.00048 0.00003 73 3PX 0.00000 0.00063 -0.00040 0.00029 0.00000 74 3PY -0.00031 -0.00003 -0.00028 0.00018 0.00000 75 3PZ -0.00011 -0.00028 0.00012 0.00001 0.00002 76 4XX 0.00006 0.00000 -0.00907 -0.00001 0.00000 77 4YY -0.00002 -0.00012 -0.00911 -0.00004 0.00000 78 4ZZ 0.00003 -0.00006 -0.00909 -0.00002 0.00000 79 4XY 0.00001 0.00001 0.00001 0.00001 0.00000 80 4XZ 0.00008 -0.00001 0.00001 0.00002 0.00000 81 4YZ 0.00003 0.00003 -0.00002 0.00001 0.00000 82 9 H 1S -0.00001 -0.00002 -0.00012 0.00000 0.00000 83 2S -0.00007 0.00028 0.00247 0.00012 -0.00001 84 10 H 1S 0.00000 -0.00003 -0.00005 -0.00002 0.00000 85 2S 0.00006 -0.00035 0.00294 -0.00017 0.00000 86 11 H 1S -0.00005 -0.00010 -0.00004 -0.00005 0.00000 87 2S -0.00019 -0.00043 0.00268 0.00007 0.00000 88 12 H 1S 0.00032 -0.00007 -0.00007 -0.00006 -0.00001 89 2S -0.00034 -0.00003 0.00029 0.00001 -0.00001 90 13 H 1S -0.00006 0.00013 -0.00013 -0.00016 0.00001 91 2S -0.00013 0.00287 -0.00044 -0.00039 0.00009 92 14 C 1S 0.00000 -0.00032 -0.00021 0.99173 -0.00588 93 2S 0.00001 -0.00036 -0.00005 0.04979 -0.00026 94 2PX 0.00000 0.00017 0.00003 -0.00008 -0.00006 95 2PY -0.00001 0.00007 0.00002 0.00001 0.00003 96 2PZ 0.00001 0.00000 0.00002 -0.00012 0.00003 97 3S -0.00019 0.00243 0.00012 -0.01993 -0.00276 98 3PX 0.00010 -0.00044 0.00016 -0.00207 -0.00113 99 3PY 0.00000 -0.00128 -0.00032 0.00011 0.00037 100 3PZ -0.00010 -0.00010 -0.00019 0.00108 0.00052 101 4XX 0.00001 -0.00012 -0.00004 -0.00906 0.00005 102 4YY 0.00000 -0.00016 -0.00003 -0.00889 0.00007 103 4ZZ 0.00000 -0.00009 -0.00002 -0.00922 0.00006 104 4XY 0.00000 -0.00004 -0.00001 0.00005 -0.00001 105 4XZ 0.00000 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4YY -0.00088 103 4ZZ -0.01970 104 4XY 0.01275 105 4XZ 0.00591 106 4YZ 0.00704 107 15 C 1S 1.99193 108 2S 0.71014 109 2PX 0.74150 110 2PY 0.73628 111 2PZ 0.59860 112 3S 0.52712 113 3PX 0.21838 114 3PY 0.24529 115 3PZ 0.40600 116 4XX -0.00077 117 4YY 0.00752 118 4ZZ -0.01975 119 4XY 0.01141 120 4XZ 0.00581 121 4YZ 0.00521 122 16 C 1S 1.99189 123 2S 0.71104 124 2PX 0.73771 125 2PY 0.74337 126 2PZ 0.59393 127 3S 0.51552 128 3PX 0.21917 129 3PY 0.21925 130 3PZ 0.38665 131 4XX 0.00055 132 4YY 0.00694 133 4ZZ -0.02023 134 4XY 0.01293 135 4XZ 0.00512 136 4YZ 0.00408 137 17 C 1S 1.99188 138 2S 0.71037 139 2PX 0.73069 140 2PY 0.75027 141 2PZ 0.59622 142 3S 0.51333 143 3PX 0.24580 144 3PY 0.18746 145 3PZ 0.39618 146 4XX 0.00952 147 4YY -0.00103 148 4ZZ -0.01977 149 4XY 0.00975 150 4XZ 0.00447 151 4YZ 0.00640 152 18 C 1S 1.99189 153 2S 0.71109 154 2PX 0.73986 155 2PY 0.74274 156 2PZ 0.59225 157 3S 0.51515 158 3PX 0.20793 159 3PY 0.22231 160 3PZ 0.39582 161 4XX -0.00105 162 4YY 0.00797 163 4ZZ -0.01984 164 4XY 0.01123 165 4XZ 0.00592 166 4YZ 0.00520 167 19 C 1S 1.99190 168 2S 0.70924 169 2PX 0.73783 170 2PY 0.73866 171 2PZ 0.60132 172 3S 0.52841 173 3PX 0.22453 174 3PY 0.24066 175 3PZ 0.39702 176 4XX 0.00075 177 4YY 0.00676 178 4ZZ -0.02023 179 4XY 0.01308 180 4XZ 0.00502 181 4YZ 0.00405 182 20 H 1S 0.53393 183 2S 0.34505 184 21 H 1S 0.53371 185 2S 0.33870 186 22 H 1S 0.53353 187 2S 0.33907 188 23 H 1S 0.53362 189 2S 0.33819 190 24 H 1S 0.53365 191 2S 0.34039 192 25 H 1S 0.53116 193 2S 0.33550 194 26 H 1S 0.52895 195 2S 0.31868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.235574 0.359746 -0.036544 0.004878 -0.006925 -0.008345 2 C 0.359746 4.829621 0.366399 -0.027840 -0.032579 -0.026210 3 C -0.036544 0.366399 5.163659 0.370489 0.363913 0.360354 4 H 0.004878 -0.027840 0.370489 0.572971 -0.031215 -0.028879 5 H -0.006925 -0.032579 0.363913 -0.031215 0.569383 -0.026337 6 H -0.008345 -0.026210 0.360354 -0.028879 -0.026337 0.557686 7 N -0.044343 0.301655 -0.066610 -0.003651 0.003057 0.004282 8 C 0.004801 -0.041961 -0.004046 0.002153 -0.000297 -0.000049 9 H -0.000207 0.005037 0.000109 -0.000063 -0.000035 0.000000 10 H 0.000030 -0.003659 0.003623 0.002413 -0.000146 -0.000196 11 H 0.000043 -0.008725 -0.001709 0.000132 0.000227 0.000066 12 H -0.006371 -0.041510 0.007789 -0.000076 -0.000067 -0.000219 13 H -0.058667 0.366814 -0.066193 -0.004375 0.006666 0.001227 14 C 0.338672 -0.035895 -0.007305 0.000140 -0.000154 0.007127 15 C -0.050369 -0.003148 -0.000021 -0.000001 0.000215 0.003496 16 C 0.007073 -0.000112 -0.000091 0.000002 0.000005 0.000044 17 C 0.000339 0.000017 0.000011 0.000000 0.000000 -0.000035 18 C 0.006163 0.000101 0.000004 -0.000001 -0.000001 -0.000107 19 C -0.061748 -0.003930 -0.000925 -0.000002 0.000055 0.000828 20 H -0.008951 0.000304 0.000016 0.000000 0.000002 0.000014 21 H -0.000174 -0.000002 0.000000 0.000000 0.000000 -0.000001 22 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000179 0.000000 -0.000001 0.000000 -0.000001 -0.000002 24 H -0.010203 0.000004 0.000183 0.000000 0.000347 0.000155 25 H 0.351732 -0.038935 0.006251 -0.000174 -0.000085 0.000089 26 H 0.350233 -0.031889 -0.010626 -0.000002 0.005814 0.000366 7 8 9 10 11 12 1 C -0.044343 0.004801 -0.000207 0.000030 0.000043 -0.006371 2 C 0.301655 -0.041961 0.005037 -0.003659 -0.008725 -0.041510 3 C -0.066610 -0.004046 0.000109 0.003623 -0.001709 0.007789 4 H -0.003651 0.002153 -0.000063 0.002413 0.000132 -0.000076 5 H 0.003057 -0.000297 -0.000035 -0.000146 0.000227 -0.000067 6 H 0.004282 -0.000049 0.000000 -0.000196 0.000066 -0.000219 7 N 6.910043 0.317224 -0.031824 -0.043115 -0.047959 0.302735 8 C 0.317224 4.956518 0.378771 0.384938 0.355538 -0.041698 9 H -0.031824 0.378771 0.571450 -0.027179 -0.037221 -0.005076 10 H -0.043115 0.384938 -0.027179 0.571093 -0.048632 0.006195 11 H -0.047959 0.355538 -0.037221 -0.048632 0.658344 -0.003612 12 H 0.302735 -0.041698 -0.005076 0.006195 -0.003612 0.485566 13 H -0.056301 -0.006790 -0.000109 -0.001583 0.015034 -0.002631 14 C 0.003443 -0.000163 0.000001 -0.000004 0.000043 0.000006 15 C -0.000045 0.000000 0.000000 0.000000 0.000000 0.000003 16 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000105 -0.000005 0.000000 0.000000 -0.000006 -0.000007 20 H -0.000116 0.000002 0.000000 0.000000 0.000007 0.000002 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 25 H -0.005696 0.000083 -0.000011 0.000006 -0.000066 0.009611 26 H 0.002661 -0.000029 0.000004 -0.000020 0.000034 -0.000732 13 14 15 16 17 18 1 C -0.058667 0.338672 -0.050369 0.007073 0.000339 0.006163 2 C 0.366814 -0.035895 -0.003148 -0.000112 0.000017 0.000101 3 C -0.066193 -0.007305 -0.000021 -0.000091 0.000011 0.000004 4 H -0.004375 0.000140 -0.000001 0.000002 0.000000 -0.000001 5 H 0.006666 -0.000154 0.000215 0.000005 0.000000 -0.000001 6 H 0.001227 0.007127 0.003496 0.000044 -0.000035 -0.000107 7 N -0.056301 0.003443 -0.000045 0.000001 0.000000 0.000001 8 C -0.006790 -0.000163 0.000000 0.000000 0.000000 0.000000 9 H -0.000109 0.000001 0.000000 0.000000 0.000000 0.000000 10 H -0.001583 -0.000004 0.000000 0.000000 0.000000 0.000000 11 H 0.015034 0.000043 0.000000 0.000000 0.000000 0.000000 12 H -0.002631 0.000006 0.000003 0.000000 0.000000 0.000000 13 H 0.694503 -0.000283 0.000207 -0.000008 0.000006 -0.000158 14 C -0.000283 4.642475 0.551234 -0.020555 -0.034689 -0.017023 15 C 0.000207 0.551234 4.964701 0.518098 -0.035407 -0.046647 16 C -0.000008 -0.020555 0.518098 4.874825 0.551809 -0.026664 17 C 0.000006 -0.034689 -0.035407 0.551809 4.854791 0.548545 18 C -0.000158 -0.017023 -0.046647 -0.026664 0.548545 4.866742 19 C 0.004781 0.537749 -0.040999 -0.047313 -0.035202 0.525342 20 H 0.002632 -0.047330 0.006235 0.000367 0.004900 -0.045897 21 H 0.000001 0.003675 0.000832 0.004616 -0.043356 0.356425 22 H 0.000000 0.000705 0.004663 -0.043245 0.358496 -0.043135 23 H 0.000000 0.003733 -0.039245 0.356020 -0.043544 0.004588 24 H 0.000030 -0.042415 0.353148 -0.046906 0.004808 0.000364 25 H -0.005230 -0.028273 0.002976 -0.000223 0.000020 0.000032 26 H 0.006984 -0.028966 -0.005255 0.000183 0.000009 -0.000187 19 20 21 22 23 24 1 C -0.061748 -0.008951 -0.000174 0.000007 -0.000179 -0.010203 2 C -0.003930 0.000304 -0.000002 0.000000 0.000000 0.000004 3 C -0.000925 0.000016 0.000000 0.000000 -0.000001 0.000183 4 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000055 0.000002 0.000000 0.000000 -0.000001 0.000347 6 H 0.000828 0.000014 -0.000001 0.000000 -0.000002 0.000155 7 N 0.000105 -0.000116 0.000000 0.000000 0.000000 -0.000007 8 C -0.000005 0.000002 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000006 0.000007 0.000000 0.000000 0.000000 0.000000 12 H -0.000007 0.000002 0.000000 0.000000 0.000000 0.000000 13 H 0.004781 0.002632 0.000001 0.000000 0.000000 0.000030 14 C 0.537749 -0.047330 0.003675 0.000705 0.003733 -0.042415 15 C -0.040999 0.006235 0.000832 0.004663 -0.039245 0.353148 16 C -0.047313 0.000367 0.004616 -0.043245 0.356020 -0.046906 17 C -0.035202 0.004900 -0.043356 0.358496 -0.043544 0.004808 18 C 0.525342 -0.045897 0.356425 -0.043135 0.004588 0.000364 19 C 4.975471 0.353961 -0.040024 0.004695 0.000846 0.006450 20 H 0.353961 0.615170 -0.005774 -0.000184 0.000018 -0.000184 21 H -0.040024 -0.005774 0.601909 -0.005543 -0.000191 0.000018 22 H 0.004695 -0.000184 -0.005543 0.601930 -0.005603 -0.000180 23 H 0.000846 0.000018 -0.000191 -0.005603 0.600999 -0.005623 24 H 0.006450 -0.000184 0.000018 -0.000180 -0.005623 0.607227 25 H -0.005831 0.003722 -0.000004 0.000000 0.000003 0.000045 26 H 0.004704 0.000062 0.000003 0.000000 -0.000009 0.006780 25 26 1 C 0.351732 0.350233 2 C -0.038935 -0.031889 3 C 0.006251 -0.010626 4 H -0.000174 -0.000002 5 H -0.000085 0.005814 6 H 0.000089 0.000366 7 N -0.005696 0.002661 8 C 0.000083 -0.000029 9 H -0.000011 0.000004 10 H 0.000006 -0.000020 11 H -0.000066 0.000034 12 H 0.009611 -0.000732 13 H -0.005230 0.006984 14 C -0.028273 -0.028966 15 C 0.002976 -0.005255 16 C -0.000223 0.000183 17 C 0.000020 0.000009 18 C 0.000032 -0.000187 19 C -0.005831 0.004704 20 H 0.003722 0.000062 21 H -0.000004 0.000003 22 H 0.000000 0.000000 23 H 0.000003 -0.000009 24 H 0.000045 0.006780 25 H 0.613025 -0.036409 26 H -0.036409 0.583919 Mulliken charges: 1 1 C -0.366263 2 C 0.066696 3 C -0.448726 4 H 0.143101 5 H 0.148155 6 H 0.154646 7 N -0.545539 8 C -0.304989 9 H 0.146352 10 H 0.156235 11 H 0.118461 12 H 0.290092 13 H 0.103444 14 C 0.174053 15 C -0.184671 16 C -0.127924 17 C -0.131518 18 C -0.128485 19 C -0.178995 20 H 0.121023 21 H 0.127591 22 H 0.127396 23 H 0.128190 24 H 0.125961 25 H 0.133342 26 H 0.152370 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080551 2 C 0.170140 3 C -0.002824 7 N -0.255447 8 C 0.116060 14 C 0.174053 15 C -0.058710 16 C 0.000266 17 C -0.004122 18 C -0.000893 19 C -0.057972 Electronic spatial extent (au): = 2407.7066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0125 Y= -0.8919 Z= -0.1895 Tot= 0.9119 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6602 YY= -64.1174 ZZ= -69.3196 XY= 3.7023 XZ= -0.9229 YZ= -0.2658 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3722 YY= 1.9150 ZZ= -3.2872 XY= 3.7023 XZ= -0.9229 YZ= -0.2658 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5303 YYY= -1.7603 ZZZ= 2.4273 XYY= 3.1580 XXY= -8.4283 XXZ= -12.3994 XZZ= -8.9576 YZZ= -1.5443 YYZ= 2.0216 XYZ= 9.0825 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2469.0562 YYYY= -408.7496 ZZZZ= -256.0906 XXXY= 45.4131 XXXZ= -34.6073 YYYX= 3.1796 YYYZ= 8.2746 ZZZX= -5.7343 ZZZY= -4.1912 XXYY= -485.7334 XXZZ= -487.5570 YYZZ= -113.0184 XXYZ= -9.7176 YYXZ= -8.5298 ZZXY= 4.2604 N-N= 5.883199593996D+02 E-N=-2.206363018823D+03 KE= 4.404424943913D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.312299 21.960006 2 O -10.210468 15.890092 3 O -10.197637 15.883395 4 O -10.192296 15.881828 5 O -10.186712 15.876939 6 O -10.186275 15.877204 7 O -10.185181 15.884402 8 O -10.184464 15.882225 9 O -10.183967 15.882392 10 O -10.183926 15.884804 11 O -10.165361 15.881970 12 O -0.898263 1.691313 13 O -0.849996 1.485962 14 O -0.780084 1.479282 15 O -0.739052 1.593894 16 O -0.732184 1.541609 17 O -0.682151 1.377870 18 O -0.653583 1.497547 19 O -0.601110 1.418928 20 O -0.584294 1.493956 21 O -0.560993 1.334719 22 O -0.507529 1.005360 23 O -0.487100 1.107701 24 O -0.461041 1.197510 25 O -0.456568 1.246100 26 O -0.439526 1.214480 27 O -0.434908 1.295551 28 O -0.415223 1.213859 29 O -0.405855 1.082919 30 O -0.391939 1.278262 31 O -0.386460 1.119119 32 O -0.378140 1.151491 33 O -0.360590 1.080895 34 O -0.351760 1.199579 35 O -0.342965 1.294265 36 O -0.333084 1.373571 37 O -0.330523 1.305464 38 O -0.321934 1.403908 39 O -0.245762 1.121275 40 O -0.237636 1.185436 41 O -0.217320 1.644164 42 V 0.001352 1.352659 43 V 0.004139 1.374491 44 V 0.083938 0.973880 45 V 0.096073 0.979207 46 V 0.119661 1.014353 47 V 0.121196 0.954477 48 V 0.134359 1.019738 49 V 0.149024 1.318862 50 V 0.154015 1.062383 51 V 0.162278 1.028389 52 V 0.167247 1.309373 53 V 0.171070 1.198049 54 V 0.174930 1.101694 55 V 0.180054 1.030228 56 V 0.191670 1.265335 57 V 0.196634 1.253479 58 V 0.202442 1.117879 59 V 0.224957 1.297458 60 V 0.233762 1.428368 61 V 0.243180 1.497464 62 V 0.257370 1.530005 63 V 0.264324 1.874332 64 V 0.304367 1.867263 65 V 0.310294 1.531148 66 V 0.331963 1.597552 67 V 0.339665 1.667434 68 V 0.354492 1.722626 69 V 0.458610 1.539042 70 V 0.500942 1.813524 71 V 0.513449 2.089317 72 V 0.529715 1.943636 73 V 0.541634 1.923328 74 V 0.550489 2.035551 75 V 0.559377 2.587019 76 V 0.563445 1.926787 77 V 0.576206 2.159277 78 V 0.585148 2.018565 79 V 0.598848 2.025831 80 V 0.599592 2.240662 81 V 0.608466 2.104770 82 V 0.614512 2.173155 83 V 0.618810 2.101366 84 V 0.623254 2.079170 85 V 0.632375 2.114732 86 V 0.649062 2.228047 87 V 0.668866 2.337843 88 V 0.680782 2.246035 89 V 0.723115 2.403247 90 V 0.729799 2.462187 91 V 0.756595 2.361761 92 V 0.777087 2.361425 93 V 0.787269 2.575884 94 V 0.821312 2.478024 95 V 0.826339 2.560570 96 V 0.831470 2.674845 97 V 0.836357 2.707215 98 V 0.843697 2.728100 99 V 0.846503 2.726033 100 V 0.864383 2.552052 101 V 0.865856 2.590847 102 V 0.897399 2.580235 103 V 0.907825 2.558891 104 V 0.913157 2.539556 105 V 0.921803 2.577859 106 V 0.923462 2.494752 107 V 0.948054 2.689483 108 V 0.951253 2.662119 109 V 0.965239 2.517825 110 V 0.973129 2.555497 111 V 0.993259 2.321680 112 V 0.998634 2.474235 113 V 1.010639 2.513263 114 V 1.031960 2.573521 115 V 1.042163 2.553880 116 V 1.108101 2.311368 117 V 1.121792 2.231942 118 V 1.130372 2.394330 119 V 1.171194 2.380500 120 V 1.186542 2.417702 121 V 1.215246 2.371968 122 V 1.265138 2.400672 123 V 1.298938 2.414515 124 V 1.325354 2.518518 125 V 1.376652 2.513991 126 V 1.421585 2.519209 127 V 1.436399 2.564246 128 V 1.444389 2.553425 129 V 1.473270 2.647856 130 V 1.487839 2.663286 131 V 1.497018 2.671316 132 V 1.515555 2.710004 133 V 1.519110 2.692632 134 V 1.603674 2.697440 135 V 1.619754 2.810268 136 V 1.705570 2.826627 137 V 1.757570 2.992728 138 V 1.773986 2.983269 139 V 1.801278 3.130673 140 V 1.820057 3.176799 141 V 1.835552 3.231734 142 V 1.861417 3.167564 143 V 1.903104 3.171622 144 V 1.912207 3.180913 145 V 1.935184 3.333092 146 V 1.958168 3.229530 147 V 1.968812 3.272882 148 V 1.981171 3.476760 149 V 2.008880 3.491248 150 V 2.031134 3.431915 151 V 2.052781 3.488933 152 V 2.058776 3.573056 153 V 2.070666 3.573768 154 V 2.132978 3.462904 155 V 2.144906 3.424923 156 V 2.150206 3.451157 157 V 2.159520 3.510630 158 V 2.179274 3.558096 159 V 2.197422 3.544674 160 V 2.240967 3.530739 161 V 2.283467 3.587986 162 V 2.304698 3.642153 163 V 2.313244 3.572753 164 V 2.322372 3.615437 165 V 2.337597 3.673721 166 V 2.362184 3.710590 167 V 2.377576 3.746238 168 V 2.414782 3.791475 169 V 2.490714 3.900861 170 V 2.541495 3.939107 171 V 2.558842 4.094232 172 V 2.581429 4.063517 173 V 2.593031 4.097938 174 V 2.665734 3.952126 175 V 2.707005 4.376941 176 V 2.734103 4.322182 177 V 2.743979 4.392191 178 V 2.752378 4.527256 179 V 2.755271 4.428920 180 V 2.772963 4.562941 181 V 2.862471 4.486326 182 V 2.937750 4.501193 183 V 3.058789 4.950920 184 V 3.412798 5.247845 185 V 3.931347 10.173014 186 V 4.096298 10.201183 187 V 4.122966 10.199123 188 V 4.161694 10.285666 189 V 4.204198 10.209323 190 V 4.267603 10.176721 191 V 4.338127 10.159477 192 V 4.346307 10.351025 193 V 4.428024 10.276171 194 V 4.586722 10.549473 195 V 4.706800 10.432671 Total kinetic energy from orbitals= 4.404424943913D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286688/Gau-8123.EIn" output file "/scratch/webmo-13362/286688/Gau-8123.EOu" message file "/scratch/webmo-13362/286688/Gau-8123.EMs" fchk file "/scratch/webmo-13362/286688/Gau-8123.EFC" mat. el file "/scratch/webmo-13362/286688/Gau-8123.EUF" Writing Wrt12E file "/scratch/webmo-13362/286688/Gau-8123.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 19110 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C10H15N (S)-methamphetamine NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.18389 2 C 1 s Val( 2s) 1.03032 -0.14828 3 C 1 s Ryd( 3s) 0.00072 1.47840 4 C 1 s Ryd( 4s) 0.00003 4.34662 5 C 1 px Val( 2p) 1.03878 -0.03810 6 C 1 px Ryd( 3p) 0.00247 0.69104 7 C 1 py Val( 2p) 1.25349 -0.08644 8 C 1 py Ryd( 3p) 0.00617 0.98676 9 C 1 pz Val( 2p) 1.13887 -0.06545 10 C 1 pz Ryd( 3p) 0.00156 0.67701 11 C 1 dxy Ryd( 3d) 0.00027 2.01700 12 C 1 dxz Ryd( 3d) 0.00080 2.21625 13 C 1 dyz Ryd( 3d) 0.00158 2.19955 14 C 1 dx2y2 Ryd( 3d) 0.00114 2.27178 15 C 1 dz2 Ryd( 3d) 0.00027 1.93848 16 C 2 s Cor( 1s) 1.99999 -10.21042 17 C 2 s Val( 2s) 0.95887 -0.13116 18 C 2 s Ryd( 3s) 0.00189 1.46853 19 C 2 s Ryd( 4s) 0.00006 4.43100 20 C 2 px Val( 2p) 0.88671 -0.02576 21 C 2 px Ryd( 3p) 0.00236 0.79699 22 C 2 py Val( 2p) 1.13389 -0.06105 23 C 2 py Ryd( 3p) 0.00233 0.83964 24 C 2 pz Val( 2p) 1.04872 -0.04507 25 C 2 pz Ryd( 3p) 0.00295 0.78005 26 C 2 dxy Ryd( 3d) 0.00089 1.97855 27 C 2 dxz Ryd( 3d) 0.00130 2.30270 28 C 2 dyz Ryd( 3d) 0.00150 2.23823 29 C 2 dx2y2 Ryd( 3d) 0.00130 2.31465 30 C 2 dz2 Ryd( 3d) 0.00047 1.99094 31 C 3 s Cor( 1s) 1.99999 -10.16532 32 C 3 s Val( 2s) 1.10607 -0.17308 33 C 3 s Ryd( 3s) 0.00053 1.34438 34 C 3 s Ryd( 4s) 0.00003 4.22606 35 C 3 px Val( 2p) 1.24618 -0.07101 36 C 3 px Ryd( 3p) 0.00226 0.73443 37 C 3 py Val( 2p) 1.13363 -0.05481 38 C 3 py Ryd( 3p) 0.00088 0.58642 39 C 3 pz Val( 2p) 1.19788 -0.06252 40 C 3 pz Ryd( 3p) 0.00193 0.69440 41 C 3 dxy Ryd( 3d) 0.00016 1.85882 42 C 3 dxz Ryd( 3d) 0.00136 2.16458 43 C 3 dyz Ryd( 3d) 0.00108 2.20184 44 C 3 dx2y2 Ryd( 3d) 0.00132 2.19403 45 C 3 dz2 Ryd( 3d) 0.00028 1.91065 46 H 4 s Val( 1s) 0.76766 0.10852 47 H 4 s Ryd( 2s) 0.00064 0.71061 48 H 5 s Val( 1s) 0.76600 0.11025 49 H 5 s Ryd( 2s) 0.00175 0.68734 50 H 6 s Val( 1s) 0.75749 0.11606 51 H 6 s Ryd( 2s) 0.00091 0.73288 52 N 7 s Cor( 1s) 2.00000 -14.31227 53 N 7 s Val( 2s) 1.35445 -0.41378 54 N 7 s Ryd( 3s) 0.00082 1.62284 55 N 7 s Ryd( 4s) 0.00003 3.83850 56 N 7 px Val( 2p) 1.23141 -0.14099 57 N 7 px Ryd( 3p) 0.00166 1.02011 58 N 7 py Val( 2p) 1.69318 -0.19437 59 N 7 py Ryd( 3p) 0.00537 1.00649 60 N 7 pz Val( 2p) 1.40081 -0.16923 61 N 7 pz Ryd( 3p) 0.00247 0.96573 62 N 7 dxy Ryd( 3d) 0.00080 1.98498 63 N 7 dxz Ryd( 3d) 0.00123 2.33799 64 N 7 dyz Ryd( 3d) 0.00226 2.18435 65 N 7 dx2y2 Ryd( 3d) 0.00187 2.22619 66 N 7 dz2 Ryd( 3d) 0.00041 1.92234 67 C 8 s Cor( 1s) 1.99999 -10.19760 68 C 8 s Val( 2s) 1.09075 -0.18178 69 C 8 s Ryd( 3s) 0.00110 1.21361 70 C 8 s Ryd( 4s) 0.00003 4.23297 71 C 8 px Val( 2p) 1.04399 -0.05478 72 C 8 px Ryd( 3p) 0.00183 0.66929 73 C 8 py Val( 2p) 1.21504 -0.07524 74 C 8 py Ryd( 3p) 0.00108 0.63095 75 C 8 pz Val( 2p) 1.11402 -0.06111 76 C 8 pz Ryd( 3p) 0.00232 0.60290 77 C 8 dxy Ryd( 3d) 0.00062 1.89827 78 C 8 dxz Ryd( 3d) 0.00148 2.23705 79 C 8 dyz Ryd( 3d) 0.00197 2.19746 80 C 8 dx2y2 Ryd( 3d) 0.00136 2.11975 81 C 8 dz2 Ryd( 3d) 0.00026 1.85967 82 H 9 s Val( 1s) 0.77085 0.10099 83 H 9 s Ryd( 2s) 0.00076 0.63844 84 H 10 s Val( 1s) 0.77829 0.10247 85 H 10 s Ryd( 2s) 0.00096 0.69460 86 H 11 s Val( 1s) 0.80796 0.08013 87 H 11 s Ryd( 2s) 0.00276 0.67806 88 H 12 s Val( 1s) 0.62290 0.14687 89 H 12 s Ryd( 2s) 0.00240 0.71155 90 H 13 s Val( 1s) 0.79230 0.09498 91 H 13 s Ryd( 2s) 0.00338 0.71054 92 C 14 s Cor( 1s) 2.00000 -10.19224 93 C 14 s Val( 2s) 0.88595 -0.05502 94 C 14 s Ryd( 3s) 0.00070 1.11167 95 C 14 s Ryd( 4s) 0.00006 4.35416 96 C 14 px Val( 2p) 1.05445 -0.00960 97 C 14 px Ryd( 3p) 0.00485 1.18449 98 C 14 py Val( 2p) 1.08029 -0.00153 99 C 14 py Ryd( 3p) 0.00376 0.97155 100 C 14 pz Val( 2p) 0.99981 -0.07482 101 C 14 pz Ryd( 3p) 0.00259 0.80502 102 C 14 dxy Ryd( 3d) 0.00082 2.41298 103 C 14 dxz Ryd( 3d) 0.00053 2.08333 104 C 14 dyz Ryd( 3d) 0.00062 2.08109 105 C 14 dx2y2 Ryd( 3d) 0.00071 2.35915 106 C 14 dz2 Ryd( 3d) 0.00051 2.17055 107 C 15 s Cor( 1s) 2.00000 -10.18398 108 C 15 s Val( 2s) 0.95798 -0.07699 109 C 15 s Ryd( 3s) 0.00049 1.26590 110 C 15 s Ryd( 4s) 0.00006 4.06942 111 C 15 px Val( 2p) 1.07540 -0.00627 112 C 15 px Ryd( 3p) 0.00305 0.81387 113 C 15 py Val( 2p) 1.15353 -0.02829 114 C 15 py Ryd( 3p) 0.00457 1.01200 115 C 15 pz Val( 2p) 1.03197 -0.08511 116 C 15 pz Ryd( 3p) 0.00115 0.71573 117 C 15 dxy Ryd( 3d) 0.00085 2.31311 118 C 15 dxz Ryd( 3d) 0.00060 2.09308 119 C 15 dyz Ryd( 3d) 0.00060 1.96700 120 C 15 dx2y2 Ryd( 3d) 0.00084 2.33794 121 C 15 dz2 Ryd( 3d) 0.00056 2.11013 122 C 16 s Cor( 1s) 2.00000 -10.18615 123 C 16 s Val( 2s) 0.96603 -0.08542 124 C 16 s Ryd( 3s) 0.00049 1.30567 125 C 16 s Ryd( 4s) 0.00005 3.97541 126 C 16 px Val( 2p) 1.09484 -0.01294 127 C 16 px Ryd( 3p) 0.00403 0.82648 128 C 16 py Val( 2p) 1.15003 -0.02692 129 C 16 py Ryd( 3p) 0.00468 0.99820 130 C 16 pz Val( 2p) 1.00555 -0.07839 131 C 16 pz Ryd( 3p) 0.00120 0.64089 132 C 16 dxy Ryd( 3d) 0.00100 2.28137 133 C 16 dxz Ryd( 3d) 0.00053 2.08897 134 C 16 dyz Ryd( 3d) 0.00047 1.98843 135 C 16 dx2y2 Ryd( 3d) 0.00075 2.29604 136 C 16 dz2 Ryd( 3d) 0.00071 2.11419 137 C 17 s Cor( 1s) 2.00000 -10.18527 138 C 17 s Val( 2s) 0.96788 -0.08666 139 C 17 s Ryd( 3s) 0.00044 1.29988 140 C 17 s Ryd( 4s) 0.00005 3.97763 141 C 17 px Val( 2p) 1.17416 -0.04044 142 C 17 px Ryd( 3p) 0.00450 1.07316 143 C 17 py Val( 2p) 1.05643 0.00536 144 C 17 py Ryd( 3p) 0.00379 0.69549 145 C 17 pz Val( 2p) 1.02941 -0.08422 146 C 17 pz Ryd( 3p) 0.00134 0.68808 147 C 17 dxy Ryd( 3d) 0.00074 2.32451 148 C 17 dxz Ryd( 3d) 0.00061 1.96786 149 C 17 dyz Ryd( 3d) 0.00058 2.07150 150 C 17 dx2y2 Ryd( 3d) 0.00094 2.29005 151 C 17 dz2 Ryd( 3d) 0.00058 2.09869 152 C 18 s Cor( 1s) 2.00000 -10.18659 153 C 18 s Val( 2s) 0.96593 -0.08564 154 C 18 s Ryd( 3s) 0.00051 1.30138 155 C 18 s Ryd( 4s) 0.00005 3.98130 156 C 18 px Val( 2p) 1.07128 -0.00511 157 C 18 px Ryd( 3p) 0.00386 0.75232 158 C 18 py Val( 2p) 1.15734 -0.02965 159 C 18 py Ryd( 3p) 0.00478 1.02099 160 C 18 pz Val( 2p) 1.02175 -0.08449 161 C 18 pz Ryd( 3p) 0.00128 0.69045 162 C 18 dxy Ryd( 3d) 0.00083 2.31407 163 C 18 dxz Ryd( 3d) 0.00062 2.09516 164 C 18 dyz Ryd( 3d) 0.00059 1.94812 165 C 18 dx2y2 Ryd( 3d) 0.00085 2.30906 166 C 18 dz2 Ryd( 3d) 0.00057 2.10281 167 C 19 s Cor( 1s) 2.00000 -10.18448 168 C 19 s Val( 2s) 0.95670 -0.07716 169 C 19 s Ryd( 3s) 0.00051 1.21807 170 C 19 s Ryd( 4s) 0.00007 4.09564 171 C 19 px Val( 2p) 1.09952 -0.01615 172 C 19 px Ryd( 3p) 0.00337 0.89397 173 C 19 py Val( 2p) 1.14880 -0.02638 174 C 19 py Ryd( 3p) 0.00439 0.99036 175 C 19 pz Val( 2p) 1.01460 -0.07971 176 C 19 pz Ryd( 3p) 0.00096 0.65691 177 C 19 dxy Ryd( 3d) 0.00101 2.28396 178 C 19 dxz Ryd( 3d) 0.00053 2.09159 179 C 19 dyz Ryd( 3d) 0.00045 2.00187 180 C 19 dx2y2 Ryd( 3d) 0.00075 2.32083 181 C 19 dz2 Ryd( 3d) 0.00070 2.12209 182 H 20 s Val( 1s) 0.76613 0.10601 183 H 20 s Ryd( 2s) 0.00108 0.60119 184 H 21 s Val( 1s) 0.76232 0.11075 185 H 21 s Ryd( 2s) 0.00086 0.57985 186 H 22 s Val( 1s) 0.76241 0.11181 187 H 22 s Ryd( 2s) 0.00081 0.57973 188 H 23 s Val( 1s) 0.76188 0.11150 189 H 23 s Ryd( 2s) 0.00086 0.58030 190 H 24 s Val( 1s) 0.76297 0.11038 191 H 24 s Ryd( 2s) 0.00100 0.60000 192 H 25 s Val( 1s) 0.76087 0.09290 193 H 25 s Ryd( 2s) 0.00151 0.69775 194 H 26 s Val( 1s) 0.75061 0.10984 195 H 26 s Ryd( 2s) 0.00206 0.69446 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.47647 1.99999 4.46146 0.01502 6.47647 C 2 -0.04322 1.99999 4.02819 0.01504 6.04322 C 3 -0.69359 1.99999 4.68376 0.00984 6.69359 H 4 0.23171 0.00000 0.76766 0.00064 0.76829 H 5 0.23224 0.00000 0.76600 0.00175 0.76776 H 6 0.24160 0.00000 0.75749 0.00091 0.75840 N 7 -0.69675 2.00000 5.67985 0.01690 7.69675 C 8 -0.47586 1.99999 4.46381 0.01206 6.47586 H 9 0.22839 0.00000 0.77085 0.00076 0.77161 H 10 0.22075 0.00000 0.77829 0.00096 0.77925 H 11 0.18928 0.00000 0.80796 0.00276 0.81072 H 12 0.37469 0.00000 0.62290 0.00240 0.62531 H 13 0.20432 0.00000 0.79230 0.00338 0.79568 C 14 -0.03567 2.00000 4.02051 0.01517 6.03567 C 15 -0.23165 2.00000 4.21888 0.01278 6.23165 C 16 -0.23036 2.00000 4.21645 0.01391 6.23036 C 17 -0.24145 2.00000 4.22787 0.01358 6.24145 C 18 -0.23023 2.00000 4.21630 0.01394 6.23023 C 19 -0.23235 2.00000 4.21962 0.01273 6.23235 H 20 0.23279 0.00000 0.76613 0.00108 0.76721 H 21 0.23681 0.00000 0.76232 0.00086 0.76319 H 22 0.23678 0.00000 0.76241 0.00081 0.76322 H 23 0.23726 0.00000 0.76188 0.00086 0.76274 H 24 0.23603 0.00000 0.76297 0.00100 0.76397 H 25 0.23761 0.00000 0.76087 0.00151 0.76239 H 26 0.24733 0.00000 0.75061 0.00206 0.75267 ==================================================================== * Total * 0.00000 21.99995 59.82735 0.17269 82.00000 Natural Population --------------------------------------------------------- Core 21.99995 ( 99.9998% of 22) Valence 59.82735 ( 99.7123% of 60) Natural Minimal Basis 81.82731 ( 99.7894% of 82) Natural Rydberg Basis 0.17269 ( 0.2106% of 82) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.03)2p( 3.43)3p( 0.01) C 2 [core]2s( 0.96)2p( 3.07)3p( 0.01)3d( 0.01) C 3 [core]2s( 1.11)2p( 3.58)3p( 0.01) H 4 1s( 0.77) H 5 1s( 0.77) H 6 1s( 0.76) N 7 [core]2s( 1.35)2p( 4.33)3p( 0.01)3d( 0.01) C 8 [core]2s( 1.09)2p( 3.37)3p( 0.01)3d( 0.01) H 9 1s( 0.77) H 10 1s( 0.78) H 11 1s( 0.81) H 12 1s( 0.62) H 13 1s( 0.79) C 14 [core]2s( 0.89)2p( 3.13)3p( 0.01) C 15 [core]2s( 0.96)2p( 3.26)3p( 0.01) C 16 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 17 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 18 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 19 [core]2s( 0.96)2p( 3.26)3p( 0.01) H 20 1s( 0.77) H 21 1s( 0.76) H 22 1s( 0.76) H 23 1s( 0.76) H 24 1s( 0.76) H 25 1s( 0.76) H 26 1s( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 78.50163 3.49837 11 26 0 4 3 3 2 2 1.67 79.16942 2.83058 11 27 0 3 2 3 3 2 1.66 79.83195 2.16805 11 28 0 2 1 3 4 2 1.65 80.47890 1.52110 11 29 0 1 0 3 5 2 1.64 80.47890 1.52110 11 29 0 1 0 3 6 2 1.43 80.47890 1.52110 11 29 0 1 0 3 7 2 1.40 80.47890 1.52110 11 29 0 1 0 3 8 2 1.65 80.47890 1.52110 11 29 0 1 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 21.99995 (100.000% of 22) Valence Lewis 58.47895 ( 97.465% of 60) ================== ============================= Total Lewis 80.47890 ( 98.145% of 82) ----------------------------------------------------- Valence non-Lewis 1.40727 ( 1.716% of 82) Rydberg non-Lewis 0.11382 ( 0.139% of 82) ================== ============================= Total non-Lewis 1.52110 ( 1.855% of 82) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) N 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) C 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) C 18 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) C 19 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.92126) LP ( 1) N 7 s( 18.13%)p 4.51( 81.80%)d 0.00( 0.08%) 0.0000 0.4257 0.0053 -0.0017 -0.1805 0.0018 0.7740 -0.0248 0.4308 -0.0092 0.0080 0.0043 -0.0189 0.0171 0.0046 13. (1.96916) BD ( 1) C 1- C 2 ( 50.50%) 0.7106* C 1 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 0.5206 -0.0063 -0.0020 -0.5738 -0.0119 -0.0095 -0.0026 -0.6317 0.0014 0.0010 0.0183 0.0008 0.0084 0.0074 ( 49.50%) 0.7036* C 2 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.06%) 0.0000 0.5126 -0.0037 -0.0010 0.5975 -0.0135 0.0194 -0.0114 0.6156 -0.0017 0.0008 0.0207 0.0002 0.0080 0.0078 14. (1.97739) BD ( 1) C 1- C 14 ( 49.49%) 0.7035* C 1 s( 28.00%)p 2.57( 71.94%)d 0.00( 0.06%) 0.0000 0.5291 -0.0116 -0.0014 0.7972 0.0105 -0.0205 -0.0010 -0.2882 0.0142 -0.0014 -0.0139 0.0001 0.0182 -0.0072 ( 50.51%) 0.7107* C 14 s( 31.84%)p 2.14( 68.12%)d 0.00( 0.04%) 0.0000 0.5642 0.0088 0.0017 -0.7776 0.0198 0.0244 0.0010 0.2748 0.0066 -0.0006 -0.0113 0.0018 0.0143 -0.0094 15. (1.97528) BD ( 1) C 1- H 25 ( 61.89%) 0.7867* C 1 s( 22.07%)p 3.53( 77.84%)d 0.00( 0.09%) 0.0000 0.4698 0.0065 0.0015 -0.1400 0.0049 -0.6953 0.0189 0.5243 0.0139 0.0058 -0.0040 -0.0240 -0.0155 -0.0009 ( 38.11%) 0.6173* H 25 s(100.00%) 1.0000 0.0023 16. (1.98176) BD ( 1) C 1- H 26 ( 62.53%) 0.7908* C 1 s( 22.80%)p 3.38( 77.12%)d 0.00( 0.08%) 0.0000 0.4774 0.0070 0.0015 -0.1204 -0.0026 0.7171 -0.0179 0.4919 0.0135 -0.0051 -0.0036 0.0228 -0.0158 -0.0019 ( 37.47%) 0.6121* H 26 s(100.00%) 1.0000 0.0032 17. (1.98296) BD ( 1) C 2- C 3 ( 50.45%) 0.7102* C 2 s( 27.07%)p 2.69( 72.88%)d 0.00( 0.05%) 0.0000 0.5203 -0.0055 -0.0010 0.0312 0.0000 0.7015 -0.0007 -0.4854 -0.0092 0.0015 0.0006 -0.0181 -0.0133 -0.0005 ( 49.55%) 0.7040* C 3 s( 28.44%)p 2.51( 71.51%)d 0.00( 0.06%) 0.0000 0.5332 -0.0069 -0.0037 -0.0459 -0.0025 -0.6927 -0.0092 0.4827 -0.0051 0.0022 -0.0011 -0.0192 -0.0137 -0.0007 18. (1.98520) BD ( 1) C 2- N 7 ( 40.06%) 0.6329* C 2 s( 23.38%)p 3.27( 76.50%)d 0.00( 0.12%) 0.0000 0.4829 -0.0248 0.0001 -0.7904 -0.0164 -0.0685 -0.0059 0.3672 0.0191 0.0039 -0.0232 -0.0026 0.0235 -0.0067 ( 59.94%) 0.7742* N 7 s( 30.79%)p 2.24( 69.11%)d 0.00( 0.10%) 0.0000 0.5549 -0.0005 0.0019 0.7425 0.0084 0.0721 0.0071 -0.3668 0.0028 -0.0090 -0.0204 -0.0007 0.0218 0.0013 19. (1.97880) BD ( 1) C 2- H 13 ( 61.17%) 0.7821* C 2 s( 23.35%)p 3.28( 76.56%)d 0.00( 0.10%) 0.0000 0.4826 0.0227 0.0018 0.1235 -0.0035 -0.7080 0.0121 -0.4988 0.0099 -0.0087 -0.0052 0.0243 -0.0161 0.0003 ( 38.83%) 0.6231* H 13 s(100.00%) 1.0000 0.0092 20. (1.98876) BD ( 1) C 3- H 4 ( 61.58%) 0.7847* C 3 s( 23.87%)p 3.18( 76.04%)d 0.00( 0.09%) 0.0000 0.4886 -0.0005 0.0009 -0.5824 0.0091 -0.0371 0.0134 -0.6477 -0.0037 0.0028 0.0254 0.0022 0.0112 0.0095 ( 38.42%) 0.6198* H 4 s(100.00%) 1.0000 0.0002 21. (1.99022) BD ( 1) C 3- H 5 ( 61.80%) 0.7861* C 3 s( 23.62%)p 3.23( 76.29%)d 0.00( 0.08%) 0.0000 0.4860 0.0034 0.0012 -0.1650 -0.0005 0.7148 0.0094 0.4738 -0.0139 -0.0078 -0.0057 0.0226 -0.0156 -0.0003 ( 38.20%) 0.6181* H 5 s(100.00%) 1.0000 0.0024 22. (1.98721) BD ( 1) C 3- H 6 ( 62.06%) 0.7878* C 3 s( 24.04%)p 3.16( 75.88%)d 0.00( 0.09%) 0.0000 0.4903 0.0017 0.0010 0.7938 -0.0077 0.0812 0.0119 -0.3489 -0.0087 0.0025 -0.0184 -0.0017 0.0214 -0.0078 ( 37.94%) 0.6159* H 6 s(100.00%) 1.0000 0.0007 23. (1.99171) BD ( 1) N 7- C 8 ( 59.91%) 0.7740* N 7 s( 29.15%)p 2.43( 70.74%)d 0.00( 0.10%) 0.0000 0.5399 -0.0087 0.0019 -0.6431 -0.0246 -0.1587 0.0058 -0.5177 0.0041 0.0182 0.0208 0.0105 0.0068 0.0095 ( 40.09%) 0.6332* C 8 s( 25.20%)p 2.96( 74.68%)d 0.00( 0.12%) 0.0000 0.5012 -0.0286 -0.0009 0.6652 0.0112 0.1684 0.0120 0.5237 0.0383 0.0096 0.0281 0.0068 0.0168 0.0029 24. (1.98115) BD ( 1) N 7- H 12 ( 69.06%) 0.8310* N 7 s( 21.85%)p 3.57( 78.00%)d 0.01( 0.15%) 0.0000 0.4675 0.0003 -0.0017 0.0265 -0.0092 -0.6070 0.0057 0.6403 0.0275 -0.0033 0.0046 -0.0310 -0.0200 -0.0082 ( 30.94%) 0.5562* H 12 s(100.00%) 1.0000 0.0055 25. (1.99029) BD ( 1) C 8- H 9 ( 61.45%) 0.7839* C 8 s( 24.62%)p 3.06( 75.29%)d 0.00( 0.09%) 0.0000 0.4962 0.0009 0.0008 -0.7049 0.0068 -0.1698 0.0037 0.4765 -0.0119 0.0075 -0.0242 -0.0064 0.0155 -0.0006 ( 38.55%) 0.6209* H 9 s(100.00%) 1.0000 0.0008 26. (1.99119) BD ( 1) C 8- H 10 ( 61.32%) 0.7831* C 8 s( 24.93%)p 3.01( 74.98%)d 0.00( 0.09%) 0.0000 0.4992 0.0065 0.0001 -0.1543 -0.0121 0.6883 -0.0080 -0.5020 0.0041 -0.0077 0.0047 -0.0243 -0.0150 -0.0003 ( 38.68%) 0.6220* H 10 s(100.00%) 1.0000 0.0020 27. (1.99713) BD ( 1) C 8- H 11 ( 60.41%) 0.7772* C 8 s( 25.32%)p 2.95( 74.59%)d 0.00( 0.09%) 0.0000 0.5031 0.0110 -0.0001 0.1843 -0.0177 -0.6838 0.0014 -0.4940 -0.0011 -0.0069 -0.0062 0.0241 -0.0159 0.0007 ( 39.59%) 0.6292* H 11 s(100.00%) 1.0000 0.0075 28. (1.97617) BD ( 1) C 14- C 15 ( 50.77%) 0.7125* C 14 s( 34.28%)p 1.92( 65.67%)d 0.00( 0.05%) 0.0000 0.5854 -0.0048 -0.0009 0.4492 -0.0058 0.6741 0.0171 0.0093 0.0078 0.0177 -0.0019 0.0010 -0.0061 -0.0132 ( 49.23%) 0.7016* C 15 s( 35.70%)p 1.80( 64.24%)d 0.00( 0.07%) 0.0000 0.5974 -0.0045 0.0024 -0.4760 -0.0205 -0.6444 0.0033 -0.0023 0.0107 0.0189 -0.0016 0.0026 -0.0082 -0.0150 29. (1.65328) BD ( 2) C 14- C 15 ( 49.34%) 0.7024* C 14 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0059 0.0066 0.0004 -0.3211 0.0069 0.2318 -0.0030 -0.9179 0.0077 0.0008 -0.0144 -0.0098 -0.0073 0.0055 ( 50.66%) 0.7118* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0026 0.0028 0.0005 -0.3206 0.0046 0.2375 -0.0014 -0.9167 0.0084 0.0056 0.0033 0.0167 0.0051 0.0070 30. (1.97583) BD ( 1) C 14- C 19 ( 50.68%) 0.7119* C 14 s( 33.83%)p 1.95( 66.12%)d 0.00( 0.05%) 0.0000 0.5816 -0.0050 -0.0009 0.2990 -0.0076 -0.7001 -0.0171 -0.2851 0.0004 -0.0117 -0.0070 0.0126 -0.0105 -0.0093 ( 49.32%) 0.7023* C 19 s( 35.63%)p 1.80( 64.30%)d 0.00( 0.07%) 0.0000 0.5969 -0.0041 0.0026 -0.3303 -0.0198 0.6742 -0.0031 0.2809 0.0082 -0.0119 -0.0072 0.0134 -0.0127 -0.0111 31. (1.98038) BD ( 1) C 15- C 16 ( 50.18%) 0.7084* C 15 s( 35.56%)p 1.81( 64.37%)d 0.00( 0.06%) 0.0000 0.5962 -0.0113 -0.0001 0.7556 0.0188 -0.0047 0.0318 -0.2672 0.0011 -0.0022 -0.0150 0.0025 0.0169 -0.0104 ( 49.82%) 0.7058* C 16 s( 35.49%)p 1.82( 64.45%)d 0.00( 0.06%) 0.0000 0.5957 -0.0080 0.0007 -0.7519 -0.0115 0.0442 0.0320 0.2753 0.0125 0.0011 -0.0146 0.0015 0.0174 -0.0112 32. (1.98296) BD ( 1) C 15- H 24 ( 61.93%) 0.7870* C 15 s( 28.67%)p 2.49( 71.26%)d 0.00( 0.08%) 0.0000 0.5352 0.0127 -0.0020 -0.3129 0.0107 0.7258 -0.0079 0.2960 -0.0052 -0.0142 -0.0073 0.0148 -0.0136 -0.0102 ( 38.07%) 0.6170* H 24 s(100.00%) 1.0000 0.0019 33. (1.98124) BD ( 1) C 16- C 17 ( 50.04%) 0.7074* C 16 s( 35.45%)p 1.82( 64.49%)d 0.00( 0.06%) 0.0000 0.5953 -0.0082 0.0007 0.3257 0.0346 -0.6739 0.0005 -0.2885 -0.0120 -0.0113 -0.0069 0.0135 -0.0128 -0.0106 ( 49.96%) 0.7068* C 17 s( 35.40%)p 1.82( 64.54%)d 0.00( 0.06%) 0.0000 0.5949 -0.0080 0.0006 -0.2829 0.0217 0.6987 0.0294 0.2754 -0.0001 -0.0132 -0.0082 0.0136 -0.0106 -0.0104 34. (1.66871) BD ( 2) C 16- C 17 ( 49.62%) 0.7044* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0004 -0.0001 0.0000 0.3220 -0.0042 -0.2364 0.0032 0.9164 -0.0125 -0.0058 -0.0035 -0.0173 -0.0054 -0.0069 ( 50.38%) 0.7098* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0007 -0.0002 0.0000 0.3202 -0.0045 -0.2327 0.0035 0.9180 -0.0131 0.0069 -0.0120 0.0073 -0.0027 0.0130 35. (1.98351) BD ( 1) C 16- H 23 ( 61.96%) 0.7872* C 16 s( 28.99%)p 2.45( 70.93%)d 0.00( 0.08%) 0.0000 0.5383 0.0132 -0.0011 0.4720 -0.0082 0.6972 -0.0129 0.0138 -0.0005 0.0213 -0.0008 0.0017 -0.0086 -0.0150 ( 38.04%) 0.6167* H 23 s(100.00%) 1.0000 0.0015 36. (1.98118) BD ( 1) C 17- C 18 ( 49.94%) 0.7067* C 17 s( 35.32%)p 1.83( 64.61%)d 0.00( 0.06%) 0.0000 0.5943 -0.0079 0.0006 -0.4358 0.0150 -0.6741 -0.0305 -0.0193 -0.0130 0.0196 -0.0025 0.0015 -0.0059 -0.0149 ( 50.06%) 0.7075* C 18 s( 35.41%)p 1.82( 64.53%)d 0.00( 0.06%) 0.0000 0.5950 -0.0080 0.0007 0.4728 0.0340 0.6484 -0.0030 -0.0049 -0.0127 0.0184 -0.0017 0.0024 -0.0085 -0.0146 37. (1.98373) BD ( 1) C 17- H 22 ( 61.95%) 0.7871* C 17 s( 29.21%)p 2.42( 70.72%)d 0.00( 0.08%) 0.0000 0.5403 0.0129 -0.0011 0.7912 -0.0138 -0.0276 0.0006 -0.2833 0.0049 -0.0011 -0.0156 0.0014 0.0198 -0.0106 ( 38.05%) 0.6169* H 22 s(100.00%) 1.0000 0.0015 38. (1.98044) BD ( 1) C 18- C 19 ( 49.79%) 0.7057* C 18 s( 35.54%)p 1.81( 64.40%)d 0.00( 0.06%) 0.0000 0.5961 -0.0084 0.0006 -0.7559 -0.0188 0.0069 -0.0311 0.2670 -0.0010 -0.0022 -0.0152 0.0027 0.0169 -0.0107 ( 50.21%) 0.7086* C 19 s( 35.71%)p 1.80( 64.23%)d 0.00( 0.06%) 0.0000 0.5975 -0.0116 0.0002 0.7496 0.0112 -0.0459 -0.0322 -0.2775 -0.0127 0.0010 -0.0145 0.0014 0.0173 -0.0108 39. (1.67549) BD ( 2) C 18- C 19 ( 49.58%) 0.7041* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0001 -0.0003 -0.0001 0.3223 -0.0041 -0.2280 0.0029 0.9185 -0.0117 0.0069 -0.0117 0.0077 -0.0026 0.0129 ( 50.42%) 0.7101* C 19 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0021 -0.0013 -0.0004 0.3245 -0.0044 -0.2256 0.0025 0.9183 -0.0072 -0.0009 0.0145 0.0094 0.0076 -0.0060 40. (1.98361) BD ( 1) C 18- H 21 ( 61.94%) 0.7871* C 18 s( 28.98%)p 2.45( 70.94%)d 0.00( 0.08%) 0.0000 0.5382 0.0133 -0.0012 0.3148 -0.0053 -0.7251 0.0135 -0.2903 0.0051 -0.0142 -0.0071 0.0143 -0.0138 -0.0104 ( 38.06%) 0.6169* H 21 s(100.00%) 1.0000 0.0015 41. (1.98294) BD ( 1) C 19- H 20 ( 61.77%) 0.7859* C 19 s( 28.58%)p 2.50( 71.34%)d 0.00( 0.08%) 0.0000 0.5345 0.0127 -0.0024 -0.4713 0.0129 -0.7008 0.0065 -0.0068 -0.0023 0.0214 -0.0013 0.0011 -0.0087 -0.0152 ( 38.23%) 0.6183* H 20 s(100.00%) 1.0000 0.0019 ---------------- non-Lewis ---------------------------------------------------- 42. (0.02470) BD*( 1) C 1- C 2 ( 49.50%) 0.7036* C 1 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 0.5206 -0.0063 -0.0020 -0.5738 -0.0119 -0.0095 -0.0026 -0.6317 0.0014 0.0010 0.0183 0.0008 0.0084 0.0074 ( 50.50%) -0.7106* C 2 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.06%) 0.0000 0.5126 -0.0037 -0.0010 0.5975 -0.0135 0.0194 -0.0114 0.6156 -0.0017 0.0008 0.0207 0.0002 0.0080 0.0078 43. (0.01878) BD*( 1) C 1- C 14 ( 50.51%) 0.7107* C 1 s( 28.00%)p 2.57( 71.94%)d 0.00( 0.06%) 0.0000 -0.5291 0.0116 0.0014 -0.7972 -0.0105 0.0205 0.0010 0.2882 -0.0142 0.0014 0.0139 -0.0001 -0.0182 0.0072 ( 49.49%) -0.7035* C 14 s( 31.84%)p 2.14( 68.12%)d 0.00( 0.04%) 0.0000 -0.5642 -0.0088 -0.0017 0.7776 -0.0198 -0.0244 -0.0010 -0.2748 -0.0066 0.0006 0.0113 -0.0018 -0.0143 0.0094 44. (0.01312) BD*( 1) C 1- H 25 ( 38.11%) 0.6173* C 1 s( 22.07%)p 3.53( 77.84%)d 0.00( 0.09%) 0.0000 -0.4698 -0.0065 -0.0015 0.1400 -0.0049 0.6953 -0.0189 -0.5243 -0.0139 -0.0058 0.0040 0.0240 0.0155 0.0009 ( 61.89%) -0.7867* H 25 s(100.00%) -1.0000 -0.0023 45. (0.01285) BD*( 1) C 1- H 26 ( 37.47%) 0.6121* C 1 s( 22.80%)p 3.38( 77.12%)d 0.00( 0.08%) 0.0000 -0.4774 -0.0070 -0.0015 0.1204 0.0026 -0.7171 0.0179 -0.4919 -0.0135 0.0051 0.0036 -0.0228 0.0158 0.0019 ( 62.53%) -0.7908* H 26 s(100.00%) -1.0000 -0.0032 46. (0.02015) BD*( 1) C 2- C 3 ( 49.55%) 0.7040* C 2 s( 27.07%)p 2.69( 72.88%)d 0.00( 0.05%) 0.0000 -0.5203 0.0055 0.0010 -0.0312 0.0000 -0.7015 0.0007 0.4854 0.0092 -0.0015 -0.0006 0.0181 0.0133 0.0005 ( 50.45%) -0.7102* C 3 s( 28.44%)p 2.51( 71.51%)d 0.00( 0.06%) 0.0000 -0.5332 0.0069 0.0037 0.0459 0.0025 0.6927 0.0092 -0.4827 0.0051 -0.0022 0.0011 0.0192 0.0137 0.0007 47. (0.02442) BD*( 1) C 2- N 7 ( 59.94%) 0.7742* C 2 s( 23.38%)p 3.27( 76.50%)d 0.00( 0.12%) 0.0000 0.4829 -0.0248 0.0001 -0.7904 -0.0164 -0.0685 -0.0059 0.3672 0.0191 0.0039 -0.0232 -0.0026 0.0235 -0.0067 ( 40.06%) -0.6329* N 7 s( 30.79%)p 2.24( 69.11%)d 0.00( 0.10%) 0.0000 0.5549 -0.0005 0.0019 0.7425 0.0084 0.0721 0.0071 -0.3668 0.0028 -0.0090 -0.0204 -0.0007 0.0218 0.0013 48. (0.03897) BD*( 1) C 2- H 13 ( 38.83%) 0.6231* C 2 s( 23.35%)p 3.28( 76.56%)d 0.00( 0.10%) 0.0000 -0.4826 -0.0227 -0.0018 -0.1235 0.0035 0.7080 -0.0121 0.4988 -0.0099 0.0087 0.0052 -0.0243 0.0161 -0.0003 ( 61.17%) -0.7821* H 13 s(100.00%) -1.0000 -0.0092 49. (0.00583) BD*( 1) C 3- H 4 ( 38.42%) 0.6198* C 3 s( 23.87%)p 3.18( 76.04%)d 0.00( 0.09%) 0.0000 -0.4886 0.0005 -0.0009 0.5824 -0.0091 0.0371 -0.0134 0.6477 0.0037 -0.0028 -0.0254 -0.0022 -0.0112 -0.0095 ( 61.58%) -0.7847* H 4 s(100.00%) -1.0000 -0.0002 50. (0.00913) BD*( 1) C 3- H 5 ( 38.20%) 0.6181* C 3 s( 23.62%)p 3.23( 76.29%)d 0.00( 0.08%) 0.0000 -0.4860 -0.0034 -0.0012 0.1650 0.0005 -0.7148 -0.0094 -0.4738 0.0139 0.0078 0.0057 -0.0226 0.0156 0.0003 ( 61.80%) -0.7861* H 5 s(100.00%) -1.0000 -0.0024 51. (0.00581) BD*( 1) C 3- H 6 ( 37.94%) 0.6159* C 3 s( 24.04%)p 3.16( 75.88%)d 0.00( 0.09%) 0.0000 -0.4903 -0.0017 -0.0010 -0.7938 0.0077 -0.0812 -0.0119 0.3489 0.0087 -0.0025 0.0184 0.0017 -0.0214 0.0078 ( 62.06%) -0.7878* H 6 s(100.00%) -1.0000 -0.0007 52. (0.00583) BD*( 1) N 7- C 8 ( 40.09%) 0.6332* N 7 s( 29.15%)p 2.43( 70.74%)d 0.00( 0.10%) 0.0000 -0.5399 0.0087 -0.0019 0.6431 0.0246 0.1587 -0.0058 0.5177 -0.0041 -0.0182 -0.0208 -0.0105 -0.0068 -0.0095 ( 59.91%) -0.7740* C 8 s( 25.20%)p 2.96( 74.68%)d 0.00( 0.12%) 0.0000 -0.5012 0.0286 0.0009 -0.6652 -0.0112 -0.1684 -0.0120 -0.5237 -0.0383 -0.0096 -0.0281 -0.0068 -0.0168 -0.0029 53. (0.01445) BD*( 1) N 7- H 12 ( 30.94%) 0.5562* N 7 s( 21.85%)p 3.57( 78.00%)d 0.01( 0.15%) 0.0000 -0.4675 -0.0003 0.0017 -0.0265 0.0092 0.6070 -0.0057 -0.6403 -0.0275 0.0033 -0.0046 0.0310 0.0200 0.0082 ( 69.06%) -0.8310* H 12 s(100.00%) -1.0000 -0.0055 54. (0.00568) BD*( 1) C 8- H 9 ( 38.55%) 0.6209* C 8 s( 24.62%)p 3.06( 75.29%)d 0.00( 0.09%) 0.0000 -0.4962 -0.0009 -0.0008 0.7049 -0.0068 0.1698 -0.0037 -0.4765 0.0119 -0.0075 0.0242 0.0064 -0.0155 0.0006 ( 61.45%) -0.7839* H 9 s(100.00%) -1.0000 -0.0008 55. (0.01312) BD*( 1) C 8- H 10 ( 38.68%) 0.6220* C 8 s( 24.93%)p 3.01( 74.98%)d 0.00( 0.09%) 0.0000 -0.4992 -0.0065 -0.0001 0.1543 0.0121 -0.6883 0.0080 0.5020 -0.0041 0.0077 -0.0047 0.0243 0.0150 0.0003 ( 61.32%) -0.7831* H 10 s(100.00%) -1.0000 -0.0020 56. (0.02854) BD*( 1) C 8- H 11 ( 39.59%) 0.6292* C 8 s( 25.32%)p 2.95( 74.59%)d 0.00( 0.09%) 0.0000 -0.5031 -0.0110 0.0001 -0.1843 0.0177 0.6838 -0.0014 0.4940 0.0011 0.0069 0.0062 -0.0241 0.0159 -0.0007 ( 60.41%) -0.7772* H 11 s(100.00%) -1.0000 -0.0075 57. (0.02130) BD*( 1) C 14- C 15 ( 49.23%) 0.7016* C 14 s( 34.28%)p 1.92( 65.67%)d 0.00( 0.05%) 0.0000 -0.5854 0.0048 0.0009 -0.4492 0.0058 -0.6741 -0.0171 -0.0093 -0.0078 -0.0177 0.0019 -0.0010 0.0061 0.0132 ( 50.77%) -0.7125* C 15 s( 35.70%)p 1.80( 64.24%)d 0.00( 0.07%) 0.0000 -0.5974 0.0045 -0.0024 0.4760 0.0205 0.6444 -0.0033 0.0023 -0.0107 -0.0189 0.0016 -0.0026 0.0082 0.0150 58. (0.34186) BD*( 2) C 14- C 15 ( 50.66%) 0.7118* C 14 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0059 0.0066 0.0004 -0.3211 0.0069 0.2318 -0.0030 -0.9179 0.0077 0.0008 -0.0144 -0.0098 -0.0073 0.0055 ( 49.34%) -0.7024* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0026 0.0028 0.0005 -0.3206 0.0046 0.2375 -0.0014 -0.9167 0.0084 0.0056 0.0033 0.0167 0.0051 0.0070 59. (0.02224) BD*( 1) C 14- C 19 ( 49.32%) 0.7023* C 14 s( 33.83%)p 1.95( 66.12%)d 0.00( 0.05%) 0.0000 -0.5816 0.0050 0.0009 -0.2990 0.0076 0.7001 0.0171 0.2851 -0.0004 0.0117 0.0070 -0.0126 0.0105 0.0093 ( 50.68%) -0.7119* C 19 s( 35.63%)p 1.80( 64.30%)d 0.00( 0.07%) 0.0000 -0.5969 0.0041 -0.0026 0.3303 0.0198 -0.6742 0.0031 -0.2809 -0.0082 0.0119 0.0072 -0.0134 0.0127 0.0111 60. (0.01372) BD*( 1) C 15- C 16 ( 49.82%) 0.7058* C 15 s( 35.56%)p 1.81( 64.37%)d 0.00( 0.06%) 0.0000 -0.5962 0.0113 0.0001 -0.7556 -0.0188 0.0047 -0.0318 0.2672 -0.0011 0.0022 0.0150 -0.0025 -0.0169 0.0104 ( 50.18%) -0.7084* C 16 s( 35.49%)p 1.82( 64.45%)d 0.00( 0.06%) 0.0000 -0.5957 0.0080 -0.0007 0.7519 0.0115 -0.0442 -0.0320 -0.2753 -0.0125 -0.0011 0.0146 -0.0015 -0.0174 0.0112 61. (0.01300) BD*( 1) C 15- H 24 ( 38.07%) 0.6170* C 15 s( 28.67%)p 2.49( 71.26%)d 0.00( 0.08%) 0.0000 -0.5352 -0.0127 0.0020 0.3129 -0.0107 -0.7258 0.0079 -0.2960 0.0052 0.0142 0.0073 -0.0148 0.0136 0.0102 ( 61.93%) -0.7870* H 24 s(100.00%) -1.0000 -0.0019 62. (0.01457) BD*( 1) C 16- C 17 ( 49.96%) 0.7068* C 16 s( 35.45%)p 1.82( 64.49%)d 0.00( 0.06%) 0.0000 -0.5953 0.0082 -0.0007 -0.3257 -0.0346 0.6739 -0.0005 0.2885 0.0120 0.0113 0.0069 -0.0135 0.0128 0.0106 ( 50.04%) -0.7074* C 17 s( 35.40%)p 1.82( 64.54%)d 0.00( 0.06%) 0.0000 -0.5949 0.0080 -0.0006 0.2829 -0.0217 -0.6987 -0.0294 -0.2754 0.0001 0.0132 0.0082 -0.0136 0.0106 0.0104 63. (0.33335) BD*( 2) C 16- C 17 ( 50.38%) 0.7098* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0004 0.0001 0.0000 -0.3220 0.0042 0.2364 -0.0032 -0.9164 0.0125 0.0058 0.0035 0.0173 0.0054 0.0069 ( 49.62%) -0.7044* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0007 0.0002 0.0000 -0.3202 0.0045 0.2327 -0.0035 -0.9180 0.0131 -0.0069 0.0120 -0.0073 0.0027 -0.0130 64. (0.01200) BD*( 1) C 16- H 23 ( 38.04%) 0.6167* C 16 s( 28.99%)p 2.45( 70.93%)d 0.00( 0.08%) 0.0000 -0.5383 -0.0132 0.0011 -0.4720 0.0082 -0.6972 0.0129 -0.0138 0.0005 -0.0213 0.0008 -0.0017 0.0086 0.0150 ( 61.96%) -0.7872* H 23 s(100.00%) -1.0000 -0.0015 65. (0.01465) BD*( 1) C 17- C 18 ( 50.06%) 0.7075* C 17 s( 35.32%)p 1.83( 64.61%)d 0.00( 0.06%) 0.0000 0.5943 -0.0079 0.0006 -0.4358 0.0150 -0.6741 -0.0305 -0.0193 -0.0130 0.0196 -0.0025 0.0015 -0.0059 -0.0149 ( 49.94%) -0.7067* C 18 s( 35.41%)p 1.82( 64.53%)d 0.00( 0.06%) 0.0000 0.5950 -0.0080 0.0007 0.4728 0.0340 0.6484 -0.0030 -0.0049 -0.0127 0.0184 -0.0017 0.0024 -0.0085 -0.0146 66. (0.01215) BD*( 1) C 17- H 22 ( 38.05%) 0.6169* C 17 s( 29.21%)p 2.42( 70.72%)d 0.00( 0.08%) 0.0000 -0.5403 -0.0129 0.0011 -0.7912 0.0138 0.0276 -0.0006 0.2833 -0.0049 0.0011 0.0156 -0.0014 -0.0198 0.0106 ( 61.95%) -0.7871* H 22 s(100.00%) -1.0000 -0.0015 67. (0.01366) BD*( 1) C 18- C 19 ( 50.21%) 0.7086* C 18 s( 35.54%)p 1.81( 64.40%)d 0.00( 0.06%) 0.0000 0.5961 -0.0084 0.0006 -0.7559 -0.0188 0.0069 -0.0311 0.2670 -0.0010 -0.0022 -0.0152 0.0027 0.0169 -0.0107 ( 49.79%) -0.7057* C 19 s( 35.71%)p 1.80( 64.23%)d 0.00( 0.06%) 0.0000 0.5975 -0.0116 0.0002 0.7496 0.0112 -0.0459 -0.0322 -0.2775 -0.0127 0.0010 -0.0145 0.0014 0.0173 -0.0108 68. (0.32836) BD*( 2) C 18- C 19 ( 50.42%) 0.7101* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0001 0.0003 0.0001 -0.3223 0.0041 0.2280 -0.0029 -0.9185 0.0117 -0.0069 0.0117 -0.0077 0.0026 -0.0129 ( 49.58%) -0.7041* C 19 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0021 0.0013 0.0004 -0.3245 0.0044 0.2256 -0.0025 -0.9183 0.0072 0.0009 -0.0145 -0.0094 -0.0076 0.0060 69. (0.01203) BD*( 1) C 18- H 21 ( 38.06%) 0.6169* C 18 s( 28.98%)p 2.45( 70.94%)d 0.00( 0.08%) 0.0000 -0.5382 -0.0133 0.0012 -0.3148 0.0053 0.7251 -0.0135 0.2903 -0.0051 0.0142 0.0071 -0.0143 0.0138 0.0104 ( 61.94%) -0.7871* H 21 s(100.00%) -1.0000 -0.0015 70. (0.01297) BD*( 1) C 19- H 20 ( 38.23%) 0.6183* C 19 s( 28.58%)p 2.50( 71.34%)d 0.00( 0.08%) 0.0000 -0.5345 -0.0127 0.0024 0.4713 -0.0129 0.7008 -0.0065 0.0068 0.0023 -0.0214 0.0013 -0.0011 0.0087 0.0152 ( 61.77%) -0.7859* H 20 s(100.00%) -1.0000 -0.0019 71. (0.00587) RY ( 1) C 1 s( 0.37%)p99.99( 95.90%)d10.22( 3.74%) 0.0000 -0.0014 0.0601 -0.0069 0.0021 -0.1364 -0.0325 -0.9692 0.0032 0.0035 -0.0684 -0.0096 0.1799 0.0028 -0.0152 72. (0.00284) RY ( 2) C 1 s( 1.96%)p46.50( 91.33%)d 3.41( 6.71%) 0.0000 0.0093 0.1397 -0.0054 -0.0052 0.8393 -0.0002 -0.1037 -0.0071 -0.4450 -0.0078 -0.0512 0.0507 -0.1819 0.1695 73. (0.00062) RY ( 3) C 1 s( 28.79%)p 1.87( 53.82%)d 0.60( 17.39%) 0.0000 -0.0129 0.5337 -0.0545 -0.0055 0.2846 -0.0022 0.0078 -0.0125 0.6759 0.3563 0.0145 0.1975 0.0864 -0.0176 74. (0.00045) RY ( 4) C 1 s( 29.67%)p 0.51( 15.06%)d 1.86( 55.28%) 0.0000 0.0053 0.5435 -0.0353 0.0050 -0.3322 0.0061 0.0382 -0.0170 -0.1960 0.0371 -0.5853 -0.2108 -0.2671 0.3050 75. (0.00025) RY ( 5) C 1 s( 33.40%)p 0.09( 2.99%)d 1.90( 63.61%) 0.0000 0.0060 0.5636 -0.1276 0.0125 -0.0615 0.0059 0.0170 0.0060 -0.1599 -0.4345 0.5452 -0.2912 0.2424 -0.0810 76. (0.00010) RY ( 6) C 1 s( 2.11%)p11.63( 24.54%)d34.78( 73.35%) 77. (0.00005) RY ( 7) C 1 s( 7.74%)p 1.43( 11.04%)d10.50( 81.22%) 78. (0.00002) RY ( 8) C 1 s( 61.12%)p 0.02( 1.50%)d 0.61( 37.38%) 79. (0.00002) RY ( 9) C 1 s( 0.07%)p31.71( 2.08%)d99.99( 97.86%) 80. (0.00000) RY (10) C 1 s( 34.80%)p 0.06( 2.01%)d 1.82( 63.20%) 81. (0.00392) RY ( 1) C 2 s( 12.13%)p 6.36( 77.16%)d 0.88( 10.71%) 0.0000 -0.0035 0.3456 -0.0428 0.0042 -0.0503 0.0300 0.5426 0.0170 0.6881 -0.1260 -0.1407 0.2248 -0.1418 0.0273 82. (0.00253) RY ( 2) C 2 s( 5.92%)p13.82( 81.74%)d 2.09( 12.34%) 0.0000 0.0115 0.2418 0.0232 0.0014 0.8140 0.0031 -0.3672 0.0113 0.1406 -0.1603 -0.3037 -0.0140 0.0082 0.0722 83. (0.00125) RY ( 3) C 2 s( 11.66%)p 2.45( 28.62%)d 5.12( 59.71%) 0.0000 -0.0055 0.3322 0.0787 -0.0142 -0.3682 0.0158 -0.3731 0.0005 -0.1048 -0.6853 0.0759 0.3016 0.0291 0.1730 84. (0.00122) RY ( 4) C 2 s( 3.10%)p25.70( 79.71%)d 5.54( 17.19%) 0.0000 0.0116 0.1755 0.0085 -0.0109 0.2630 0.0099 0.5622 0.0179 -0.6414 -0.1212 -0.0904 0.3595 0.1322 -0.0479 85. (0.00053) RY ( 5) C 2 s( 10.37%)p 0.57( 5.94%)d 8.07( 83.70%) 0.0000 0.0047 0.3217 -0.0128 -0.0256 -0.0124 -0.0075 0.0880 0.0207 -0.2243 0.1444 0.0823 -0.3267 -0.5692 0.6153 86. (0.00030) RY ( 6) C 2 s( 1.19%)p 4.61( 5.47%)d78.60( 93.34%) 0.0000 0.0068 0.1062 -0.0235 -0.0252 0.2318 -0.0026 0.0105 0.0154 -0.0005 -0.1814 0.6519 -0.0462 -0.4389 -0.5298 87. (0.00023) RY ( 7) C 2 s( 12.22%)p 0.52( 6.34%)d 6.66( 81.43%) 0.0000 -0.0027 -0.0683 0.3429 0.0008 -0.0855 0.0139 -0.2315 0.0115 -0.0469 0.3555 -0.2621 0.5853 -0.5049 -0.1476 88. (0.00017) RY ( 8) C 2 s( 38.47%)p 0.11( 4.28%)d 1.49( 57.25%) 0.0000 0.0030 0.5940 -0.1784 -0.0145 -0.0386 0.0095 -0.2018 -0.0061 0.0155 0.5412 0.3206 0.2153 0.3612 -0.0023 89. (0.00010) RY ( 9) C 2 s( 20.34%)p 0.49( 10.03%)d 3.42( 69.63%) 0.0000 -0.0013 0.3934 -0.2206 0.0109 -0.2573 -0.0034 -0.0561 0.0113 -0.1751 0.0014 -0.5169 -0.3747 -0.1298 -0.5214 90. (0.00000) RY (10) C 2 s( 84.52%)p 0.01( 1.10%)d 0.17( 14.38%) 91. (0.00224) RY ( 1) C 3 s( 0.01%)p99.99( 94.51%)d99.99( 5.48%) 0.0000 -0.0020 0.0083 -0.0072 -0.0170 -0.9592 0.0003 -0.0791 -0.0072 -0.1360 0.1468 -0.1692 0.0049 0.0155 -0.0659 92. (0.00205) RY ( 2) C 3 s( 8.89%)p 9.24( 82.15%)d 1.01( 8.95%) 0.0000 -0.0100 0.2980 0.0026 0.0000 0.1552 -0.0092 -0.2259 -0.0119 -0.8638 -0.0242 -0.0324 0.1189 -0.2062 -0.1768 93. (0.00044) RY ( 3) C 3 s( 60.98%)p 0.43( 25.93%)d 0.21( 13.09%) 0.0000 -0.0045 0.7790 -0.0544 -0.0015 -0.0495 -0.0031 0.5061 0.0123 0.0233 0.0543 0.0410 -0.2867 0.0982 0.1855 94. (0.00014) RY ( 4) C 3 s( 18.04%)p 3.44( 62.05%)d 1.10( 19.90%) 0.0000 0.0143 0.3943 -0.1573 0.0113 -0.0699 0.0153 -0.7202 -0.0072 0.3107 -0.1424 0.3741 -0.1558 -0.1198 -0.0121 95. (0.00006) RY ( 5) C 3 s( 9.63%)p 1.58( 15.20%)d 7.81( 75.17%) 96. (0.00001) RY ( 6) C 3 s( 6.95%)p 0.91( 6.34%)d12.47( 86.71%) 97. (0.00001) RY ( 7) C 3 s( 3.72%)p 1.28( 4.75%)d24.61( 91.53%) 98. (0.00001) RY ( 8) C 3 s( 1.32%)p 0.78( 1.04%)d73.71( 97.64%) 99. (0.00000) RY ( 9) C 3 s( 3.51%)p 1.28( 4.51%)d26.17( 91.98%) 100. (0.00000) RY (10) C 3 s( 86.96%)p 0.04( 3.81%)d 0.11( 9.23%) 101. (0.00064) RY ( 1) H 4 s(100.00%) -0.0002 1.0000 102. (0.00176) RY ( 1) H 5 s(100.00%) -0.0024 1.0000 103. (0.00091) RY ( 1) H 6 s(100.00%) -0.0007 1.0000 104. (0.00475) RY ( 1) N 7 s( 6.11%)p14.84( 90.63%)d 0.53( 3.26%) 0.0000 0.0079 0.2467 0.0122 0.0016 0.1208 -0.0290 -0.9160 -0.0065 -0.2275 -0.0420 -0.0383 0.1655 -0.0361 0.0258 105. (0.00148) RY ( 2) N 7 s( 7.80%)p 9.45( 73.71%)d 2.37( 18.49%) 0.0000 0.0087 0.2788 0.0156 0.0022 -0.2803 -0.0068 0.2342 0.0037 -0.7769 -0.0432 -0.1678 -0.1337 -0.2677 0.2556 106. (0.00069) RY ( 3) N 7 s( 0.44%)p99.99( 78.23%)d48.75( 21.33%) 0.0000 -0.0139 0.0602 -0.0237 0.0040 -0.8483 0.0051 -0.1474 0.0013 0.2021 -0.1107 -0.3058 -0.0163 0.2546 -0.2060 107. (0.00036) RY ( 4) N 7 s( 73.10%)p 0.16( 11.97%)d 0.20( 14.94%) 0.0000 -0.0027 0.8538 0.0452 -0.0016 0.0257 0.0054 0.1557 -0.0063 0.3077 -0.2132 0.2838 0.0012 0.0850 0.1272 108. (0.00017) RY ( 5) N 7 s( 9.23%)p 0.12( 1.10%)d 9.72( 89.68%) 0.0000 -0.0002 0.2983 0.0573 0.0056 0.0459 -0.0041 0.0780 0.0083 0.0515 0.8662 -0.3018 0.1926 0.0097 -0.1345 109. (0.00003) RY ( 6) N 7 s( 14.72%)p 0.96( 14.07%)d 4.84( 71.21%) 110. (0.00002) RY ( 7) N 7 s( 14.22%)p 1.35( 19.22%)d 4.68( 66.56%) 111. (0.00001) RY ( 8) N 7 s( 23.23%)p 0.02( 0.52%)d 3.28( 76.25%) 112. (0.00000) RY ( 9) N 7 s( 25.88%)p 0.19( 4.80%)d 2.68( 69.32%) 113. (0.00000) RY (10) N 7 s( 25.35%)p 0.24( 6.11%)d 2.70( 68.54%) 114. (0.00242) RY ( 1) C 8 s( 7.43%)p 9.42( 69.99%)d 3.04( 22.58%) 0.0000 -0.0094 0.2719 -0.0165 -0.0167 -0.6926 0.0040 -0.1166 0.0259 0.4534 0.0569 0.1180 0.2081 -0.2963 0.2785 115. (0.00124) RY ( 2) C 8 s( 2.03%)p12.05( 24.46%)d36.22( 73.51%) 0.0000 0.0049 0.1372 0.0381 0.0063 0.0341 0.0297 0.2951 0.0020 -0.3942 0.5125 -0.1307 0.6471 -0.1906 -0.0174 116. (0.00108) RY ( 3) C 8 s( 2.31%)p41.21( 95.33%)d 1.02( 2.36%) 0.0000 0.0111 0.0601 0.1393 0.0250 -0.0932 0.0041 -0.8269 0.0237 -0.5095 -0.0078 -0.0450 0.0142 -0.1197 0.0834 117. (0.00020) RY ( 4) C 8 s( 40.11%)p 0.32( 12.92%)d 1.17( 46.97%) 0.0000 0.0040 0.5973 -0.2103 0.0231 -0.3160 0.0051 0.0355 0.0105 -0.1657 0.0202 -0.0796 -0.1370 0.4215 -0.5163 118. (0.00006) RY ( 5) C 8 s( 0.59%)p99.99( 59.01%)d68.95( 40.40%) 119. (0.00001) RY ( 6) C 8 s( 18.96%)p 0.65( 12.34%)d 3.62( 68.70%) 120. (0.00001) RY ( 7) C 8 s( 15.68%)p 0.41( 6.38%)d 4.97( 77.94%) 121. (0.00000) RY ( 8) C 8 s( 25.55%)p 0.58( 14.85%)d 2.33( 59.60%) 122. (0.00000) RY ( 9) C 8 s( 68.77%)p 0.03( 1.97%)d 0.43( 29.26%) 123. (0.00000) RY (10) C 8 s( 18.51%)p 0.17( 3.21%)d 4.23( 78.28%) 124. (0.00076) RY ( 1) H 9 s(100.00%) -0.0008 1.0000 125. (0.00096) RY ( 1) H 10 s(100.00%) -0.0020 1.0000 126. (0.00280) RY ( 1) H 11 s(100.00%) -0.0075 1.0000 127. (0.00242) RY ( 1) H 12 s(100.00%) -0.0055 1.0000 128. (0.00345) RY ( 1) H 13 s(100.00%) -0.0092 1.0000 129. (0.00494) RY ( 1) C 14 s( 1.26%)p73.18( 92.21%)d 5.18( 6.53%) 0.0000 0.0017 0.1122 -0.0002 -0.0236 -0.9351 0.0016 -0.0056 0.0038 0.2171 0.0394 0.1185 0.0333 -0.2201 -0.0132 130. (0.00363) RY ( 2) C 14 s( 0.71%)p99.99( 94.82%)d 6.32( 4.47%) 0.0000 -0.0047 0.0840 0.0010 0.0030 0.1088 -0.0189 0.8638 -0.0028 0.4358 -0.1617 -0.0629 0.0872 -0.0651 0.0526 131. (0.00238) RY ( 3) C 14 s( 4.79%)p18.33( 87.86%)d 1.53( 7.35%) 0.0000 -0.0072 0.2188 0.0031 0.0124 0.2188 0.0008 -0.4479 0.0124 0.7936 0.1165 -0.1782 -0.0717 -0.1164 0.0973 132. (0.00066) RY ( 4) C 14 s( 0.50%)p 0.76( 0.38%)d99.99( 99.13%) 0.0000 -0.0007 0.0701 -0.0060 -0.0020 0.0157 0.0035 -0.0432 -0.0098 0.0394 0.2783 0.2047 0.8433 0.2799 0.2870 133. (0.00040) RY ( 5) C 14 s( 79.20%)p 0.03( 2.40%)d 0.23( 18.41%) 0.0000 0.0010 0.8847 -0.0960 0.0124 0.0430 -0.0059 0.0541 -0.0056 -0.1377 0.0751 0.2033 -0.1404 0.2459 -0.2386 134. (0.00023) RY ( 6) C 14 s( 2.60%)p 1.80( 4.67%)d35.70( 92.73%) 0.0000 -0.0006 0.1604 -0.0157 0.0041 0.0029 0.0265 -0.2133 0.0038 -0.0219 -0.9034 -0.0409 0.3199 -0.0807 -0.0252 135. (0.00012) RY ( 7) C 14 s( 10.27%)p 0.98( 10.09%)d 7.75( 79.64%) 0.0000 0.0038 0.3174 0.0445 0.0057 -0.0621 0.0000 0.0483 0.0125 -0.3074 0.1015 -0.6768 0.0315 -0.2515 0.5137 136. (0.00006) RY ( 8) C 14 s( 79.78%)p 0.02( 1.64%)d 0.23( 18.58%) 137. (0.00002) RY ( 9) C 14 s( 20.27%)p 0.29( 5.98%)d 3.64( 73.74%) 138. (0.00001) RY (10) C 14 s( 0.67%)p 0.14( 0.10%)d99.99( 99.23%) 139. (0.00475) RY ( 1) C 15 s( 0.03%)p99.99( 92.87%)d99.99( 7.09%) 0.0000 0.0122 -0.0115 -0.0058 0.0142 0.3826 -0.0240 -0.8223 -0.0109 -0.3245 -0.1860 -0.0047 0.1138 -0.1528 0.0020 140. (0.00196) RY ( 2) C 15 s( 0.04%)p99.99( 97.38%)d61.62( 2.58%) 0.0000 -0.0111 0.0102 0.0139 -0.0253 0.8571 -0.0148 0.4626 0.0073 -0.1556 0.0858 0.0646 0.0065 -0.1180 -0.0170 141. (0.00062) RY ( 3) C 15 s( 0.21%)p12.32( 2.56%)d99.99( 97.23%) 0.0000 0.0005 0.0455 0.0027 0.0034 -0.0537 -0.0031 0.0382 0.0075 -0.1457 -0.0597 0.7231 0.4844 0.3741 -0.2668 142. (0.00046) RY ( 4) C 15 s( 0.57%)p99.99( 89.58%)d17.42( 9.85%) 0.0000 -0.0011 0.0603 0.0450 0.0058 0.2726 0.0008 -0.2281 0.0048 0.8772 -0.0638 0.1930 -0.1197 0.0210 -0.2060 143. (0.00016) RY ( 5) C 15 s( 84.42%)p 0.01( 0.90%)d 0.17( 14.67%) 0.0000 0.0052 0.8735 0.2850 0.0203 -0.0772 -0.0059 -0.0250 -0.0059 -0.0442 0.2065 0.1222 0.0037 -0.2892 0.0742 144. (0.00009) RY ( 6) C 15 s( 15.49%)p 0.13( 2.01%)d 5.33( 82.50%) 145. (0.00004) RY ( 7) C 15 s( 91.07%)p 0.01( 0.52%)d 0.09( 8.41%) 146. (0.00001) RY ( 8) C 15 s( 1.31%)p 4.71( 6.17%)d70.71( 92.53%) 147. (0.00001) RY ( 9) C 15 s( 5.30%)p 1.27( 6.73%)d16.60( 87.97%) 148. (0.00000) RY (10) C 15 s( 1.64%)p 0.89( 1.45%)d59.20( 96.91%) 149. (0.00470) RY ( 1) C 16 s( 0.10%)p99.99( 92.71%)d72.46( 7.19%) 0.0000 -0.0136 0.0249 0.0136 0.0199 0.5203 0.0269 0.8090 0.0000 0.0292 -0.2319 -0.0696 0.0416 0.0926 0.0543 150. (0.00244) RY ( 2) C 16 s( 0.24%)p99.99( 98.70%)d 4.33( 1.06%) 0.0000 -0.0008 0.0492 0.0047 -0.0308 0.7647 0.0206 -0.4839 0.0157 -0.4079 0.0184 -0.0200 -0.0334 0.0934 -0.0011 151. (0.00065) RY ( 3) C 16 s( 0.04%)p 0.67( 0.02%)d99.99( 99.94%) 0.0000 0.0001 0.0185 0.0038 -0.0035 -0.0091 0.0020 0.0051 -0.0099 -0.0042 -0.3424 0.5628 -0.3911 0.1139 -0.6321 152. (0.00042) RY ( 4) C 16 s( 0.07%)p99.99( 89.84%)d99.99( 10.09%) 0.0000 0.0000 0.0265 0.0029 -0.0022 -0.3145 0.0009 0.2341 -0.0068 -0.8629 0.0473 0.1651 0.2402 0.1171 0.0069 153. (0.00015) RY ( 5) C 16 s( 97.52%)p 0.00( 0.24%)d 0.02( 2.23%) 0.0000 0.0048 0.9537 0.2564 -0.0107 -0.0276 -0.0145 0.0009 0.0005 0.0369 0.0096 0.0675 -0.0077 -0.1134 0.0689 154. (0.00012) RY ( 6) C 16 s( 1.05%)p 1.12( 1.17%)d93.24( 97.78%) 0.0000 0.0009 0.0889 0.0508 0.0216 -0.0791 -0.0163 0.0504 -0.0117 0.0452 0.3487 -0.1952 -0.3433 0.8368 0.0047 155. (0.00004) RY ( 7) C 16 s( 98.36%)p 0.00( 0.02%)d 0.02( 1.62%) 156. (0.00000) RY ( 8) C 16 s( 0.35%)p20.79( 7.29%)d99.99( 92.36%) 157. (0.00000) RY ( 9) C 16 s( 0.03%)p99.99( 10.12%)d99.99( 89.86%) 158. (0.00000) RY (10) C 16 s( 2.31%)p 0.03( 0.06%)d42.26( 97.63%) 159. (0.00453) RY ( 1) C 17 s( 0.17%)p99.99( 92.23%)d44.86( 7.60%) 0.0000 -0.0132 0.0360 0.0151 0.0306 0.9036 -0.0010 -0.0304 -0.0110 -0.3223 0.0341 0.1071 0.0431 -0.2480 0.0033 160. (0.00220) RY ( 2) C 17 s( 0.00%)p 1.00( 98.87%)d 0.01( 1.13%) 0.0000 0.0001 0.0013 -0.0004 0.0045 -0.1067 0.0395 -0.9655 0.0087 -0.2084 -0.0983 -0.0179 0.0306 -0.0151 0.0113 161. (0.00062) RY ( 3) C 17 s( 0.00%)p 1.00( 2.50%)d38.99( 97.50%) 0.0000 0.0000 0.0007 -0.0002 -0.0026 0.0494 0.0021 -0.0423 -0.0075 0.1439 0.2951 0.1256 0.8294 0.2420 0.3546 162. (0.00048) RY ( 4) C 17 s( 0.01%)p 1.00( 88.15%)d 0.13( 11.84%) 0.0000 0.0000 0.0085 0.0036 -0.0033 -0.3008 0.0023 0.2182 -0.0087 -0.8622 -0.0199 0.2558 0.1539 0.1322 -0.1067 163. (0.00012) RY ( 5) C 17 s( 98.11%)p 0.00( 0.07%)d 0.02( 1.81%) 0.0000 0.0052 0.9368 0.3216 -0.0170 -0.0160 -0.0004 0.0040 0.0058 0.0120 -0.0524 0.0087 -0.0441 0.0683 0.0932 164. (0.00012) RY ( 6) C 17 s( 0.12%)p10.18( 1.19%)d99.99( 98.69%) 0.0000 0.0003 0.0333 0.0077 0.0027 -0.0124 0.0291 -0.1021 0.0064 -0.0201 0.9046 0.1585 -0.3352 0.1318 -0.1173 165. (0.00004) RY ( 7) C 17 s( 98.73%)p 0.00( 0.01%)d 0.01( 1.26%) 166. (0.00000) RY ( 8) C 17 s( 0.24%)p31.87( 7.59%)d99.99( 92.17%) 167. (0.00000) RY ( 9) C 17 s( 0.21%)p40.10( 8.38%)d99.99( 91.41%) 168. (0.00000) RY (10) C 17 s( 2.48%)p 0.47( 1.18%)d38.88( 96.35%) 169. (0.00470) RY ( 1) C 18 s( 0.09%)p99.99( 92.72%)d82.35( 7.19%) 0.0000 -0.0136 0.0229 0.0128 0.0138 0.3334 -0.0282 -0.8423 -0.0118 -0.3247 0.1895 0.0041 -0.1116 0.1533 -0.0012 170. (0.00246) RY ( 2) C 18 s( 0.37%)p99.99( 98.56%)d 2.86( 1.07%) 0.0000 -0.0006 0.0608 0.0057 -0.0351 0.8671 -0.0180 0.4318 0.0077 -0.2135 -0.0492 -0.0354 -0.0064 0.0826 0.0118 171. (0.00067) RY ( 3) C 18 s( 0.05%)p84.04( 4.13%)d99.99( 95.82%) 0.0000 0.0002 0.0219 0.0032 0.0026 -0.0710 -0.0014 0.0439 0.0078 -0.1852 -0.0703 0.7324 0.4207 0.3707 -0.3200 172. (0.00041) RY ( 4) C 18 s( 0.28%)p99.99( 85.62%)d50.67( 14.11%) 0.0000 0.0002 0.0521 0.0083 -0.0027 -0.3126 0.0032 0.2028 -0.0074 -0.8469 -0.1036 -0.0778 -0.3170 -0.1097 -0.1084 173. (0.00016) RY ( 5) C 18 s( 97.04%)p 0.01( 0.49%)d 0.03( 2.47%) 0.0000 0.0046 0.9577 0.2306 -0.0078 -0.0289 0.0152 -0.0235 0.0066 0.0565 0.0201 0.0671 0.0179 -0.1175 0.0751 174. (0.00012) RY ( 6) C 18 s( 1.16%)p 1.06( 1.22%)d84.26( 97.62%) 0.0000 0.0010 0.0954 0.0498 0.0250 -0.0919 0.0148 -0.0480 -0.0051 0.0244 -0.5827 -0.3565 0.0015 0.7013 0.1332 175. (0.00004) RY ( 7) C 18 s( 98.10%)p 0.00( 0.03%)d 0.02( 1.87%) 176. (0.00000) RY ( 8) C 18 s( 0.35%)p20.45( 7.20%)d99.99( 92.45%) 177. (0.00000) RY ( 9) C 18 s( 0.11%)p90.44( 9.88%)d99.99( 90.01%) 178. (0.00000) RY (10) C 18 s( 2.51%)p 0.13( 0.33%)d38.64( 97.15%) 179. (0.00468) RY ( 1) C 19 s( 0.02%)p99.99( 92.93%)d99.99( 7.05%) 0.0000 0.0116 0.0084 -0.0017 0.0194 0.5707 0.0228 0.7763 -0.0007 0.0006 0.2271 0.0707 -0.0438 -0.0945 -0.0552 180. (0.00207) RY ( 2) C 19 s( 0.35%)p99.99( 96.87%)d 8.03( 2.79%) 0.0000 -0.0119 0.0502 0.0285 -0.0205 0.7440 0.0147 -0.5454 0.0128 -0.3419 -0.0737 0.0622 0.0422 -0.1288 -0.0144 181. (0.00061) RY ( 3) C 19 s( 0.48%)p 3.18( 1.52%)d99.99( 98.00%) 0.0000 0.0006 0.0665 0.0188 -0.0013 0.0026 0.0020 -0.0053 -0.0094 0.1228 -0.3230 0.5873 -0.3475 0.1645 -0.6188 182. (0.00051) RY ( 4) C 19 s( 1.33%)p67.77( 90.03%)d 6.51( 8.65%) 0.0000 0.0006 0.1067 0.0435 0.0047 0.2709 -0.0023 -0.1878 0.0033 0.8897 0.0561 0.0524 0.2396 0.1085 0.1067 183. (0.00018) RY ( 5) C 19 s( 88.07%)p 0.02( 1.90%)d 0.11( 10.04%) 0.0000 0.0060 0.8915 0.2931 0.0195 -0.0959 0.0022 0.0807 -0.0038 -0.0535 -0.1498 0.0143 0.0220 -0.2577 0.1040 184. (0.00009) RY ( 6) C 19 s( 12.09%)p 0.17( 2.04%)d 7.10( 85.87%) 185. (0.00004) RY ( 7) C 19 s( 89.48%)p 0.01( 0.73%)d 0.11( 9.80%) 186. (0.00001) RY ( 8) C 19 s( 2.10%)p 3.16( 6.66%)d43.35( 91.24%) 187. (0.00001) RY ( 9) C 19 s( 4.98%)p 1.48( 7.40%)d17.58( 87.61%) 188. (0.00000) RY (10) C 19 s( 1.17%)p 0.09( 0.11%)d84.19( 98.72%) 189. (0.00108) RY ( 1) H 20 s(100.00%) -0.0019 1.0000 190. (0.00086) RY ( 1) H 21 s(100.00%) -0.0015 1.0000 191. (0.00082) RY ( 1) H 22 s(100.00%) -0.0015 1.0000 192. (0.00086) RY ( 1) H 23 s(100.00%) -0.0015 1.0000 193. (0.00101) RY ( 1) H 24 s(100.00%) -0.0019 1.0000 194. (0.00152) RY ( 1) H 25 s(100.00%) -0.0023 1.0000 195. (0.00207) RY ( 1) H 26 s(100.00%) -0.0032 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 12. LP ( 1) N 7 -- -- 62.0 103.0 -- -- -- -- 13. BD ( 1) C 1- C 2 136.2 181.0 137.6 181.7 1.5 -- -- -- 19. BD ( 1) C 2- H 13 125.5 282.7 124.8 280.7 1.8 -- -- -- 23. BD ( 1) N 7- C 8 128.4 195.8 127.7 194.8 1.1 -- -- -- 24. BD ( 1) N 7- H 12 46.0 273.6 44.3 272.7 1.8 -- -- -- 27. BD ( 1) C 8- H 11 126.6 282.3 125.4 283.8 1.7 -- -- -- 28. BD ( 1) C 14- C 15 89.6 54.8 89.2 56.2 1.5 -- -- -- 29. BD ( 2) C 14- C 15 89.6 54.8 23.7 326.3 89.1 23.8 321.8 89.1 30. BD ( 1) C 14- C 19 110.5 294.7 110.5 293.1 1.5 -- -- -- 31. BD ( 1) C 15- C 16 109.8 358.2 109.4 359.9 1.6 69.9 176.4 1.7 33. BD ( 1) C 16- C 17 110.6 294.0 111.1 296.0 1.9 69.9 112.0 2.0 34. BD ( 2) C 16- C 17 110.6 294.0 156.9 145.1 89.5 156.0 143.8 89.5 36. BD ( 1) C 17- C 18 90.5 235.5 91.4 237.2 1.9 90.4 53.7 1.9 38. BD ( 1) C 18- C 19 70.1 177.9 70.6 179.7 1.7 110.3 356.2 1.7 39. BD ( 2) C 18- C 19 70.1 177.9 22.6 324.4 89.2 157.2 143.9 89.3 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 12. LP ( 1) N 7 46. BD*( 1) C 2- C 3 1.90 0.65 0.031 12. LP ( 1) N 7 48. BD*( 1) C 2- H 13 7.56 0.70 0.065 12. LP ( 1) N 7 54. BD*( 1) C 8- H 9 0.54 0.72 0.018 12. LP ( 1) N 7 55. BD*( 1) C 8- H 10 1.99 0.72 0.034 12. LP ( 1) N 7 56. BD*( 1) C 8- H 11 8.02 0.69 0.066 12. LP ( 1) N 7 82. RY ( 2) C 2 0.60 1.30 0.025 12. LP ( 1) N 7 83. RY ( 3) C 2 0.59 1.85 0.029 12. LP ( 1) N 7 114. RY ( 1) C 8 0.62 1.37 0.026 12. LP ( 1) N 7 115. RY ( 2) C 8 0.81 1.99 0.036 13. BD ( 1) C 1- C 2 43. BD*( 1) C 1- C 14 0.69 0.94 0.023 13. BD ( 1) C 1- C 2 46. BD*( 1) C 2- C 3 0.53 0.89 0.019 13. BD ( 1) C 1- C 2 49. BD*( 1) C 3- H 4 1.58 0.97 0.035 13. BD ( 1) C 1- C 2 52. BD*( 1) N 7- C 8 2.37 0.88 0.041 13. BD ( 1) C 1- C 2 57. BD*( 1) C 14- C 15 0.63 1.09 0.023 13. BD ( 1) C 1- C 2 58. BD*( 2) C 14- C 15 2.96 0.55 0.036 13. BD ( 1) C 1- C 2 91. RY ( 1) C 3 0.62 1.34 0.026 13. BD ( 1) C 1- C 2 105. RY ( 2) N 7 0.84 1.86 0.035 13. BD ( 1) C 1- C 2 131. RY ( 3) C 14 1.04 1.38 0.034 14. BD ( 1) C 1- C 14 42. BD*( 1) C 1- C 2 0.62 0.90 0.021 14. BD ( 1) C 1- C 14 44. BD*( 1) C 1- H 25 0.54 0.96 0.020 14. BD ( 1) C 1- C 14 47. BD*( 1) C 2- N 7 1.64 0.90 0.034 14. BD ( 1) C 1- C 14 57. BD*( 1) C 14- C 15 1.38 1.11 0.035 14. BD ( 1) C 1- C 14 59. BD*( 1) C 14- C 19 1.37 1.11 0.035 14. BD ( 1) C 1- C 14 60. BD*( 1) C 15- C 16 1.87 1.11 0.041 14. BD ( 1) C 1- C 14 67. BD*( 1) C 18- C 19 1.89 1.12 0.041 14. BD ( 1) C 1- C 14 81. RY ( 1) C 2 0.53 1.70 0.027 14. BD ( 1) C 1- C 14 139. RY ( 1) C 15 1.17 1.80 0.041 14. BD ( 1) C 1- C 14 179. RY ( 1) C 19 1.15 1.80 0.041 15. BD ( 1) C 1- H 25 46. BD*( 1) C 2- C 3 3.06 0.85 0.046 15. BD ( 1) C 1- H 25 47. BD*( 1) C 2- N 7 0.53 0.83 0.019 15. BD ( 1) C 1- H 25 57. BD*( 1) C 14- C 15 2.23 1.05 0.043 15. BD ( 1) C 1- H 25 58. BD*( 2) C 14- C 15 2.65 0.51 0.033 15. BD ( 1) C 1- H 25 131. RY ( 3) C 14 0.60 1.34 0.025 16. BD ( 1) C 1- H 26 48. BD*( 1) C 2- H 13 2.38 0.90 0.041 16. BD ( 1) C 1- H 26 59. BD*( 1) C 14- C 19 3.36 1.04 0.053 16. BD ( 1) C 1- H 26 130. RY ( 2) C 14 0.71 1.52 0.029 17. BD ( 1) C 2- C 3 42. BD*( 1) C 1- C 2 0.53 0.89 0.019 17. BD ( 1) C 2- C 3 44. BD*( 1) C 1- H 25 1.38 0.95 0.032 17. BD ( 1) C 2- C 3 49. BD*( 1) C 3- H 4 0.50 0.97 0.020 17. BD ( 1) C 2- C 3 53. BD*( 1) N 7- H 12 1.75 0.97 0.037 17. BD ( 1) C 2- C 3 71. RY ( 1) C 1 1.35 1.60 0.042 17. BD ( 1) C 2- C 3 104. RY ( 1) N 7 1.02 1.44 0.034 18. BD ( 1) C 2- N 7 43. BD*( 1) C 1- C 14 1.63 1.04 0.037 18. BD ( 1) C 2- N 7 51. BD*( 1) C 3- H 6 1.17 1.07 0.032 18. BD ( 1) C 2- N 7 54. BD*( 1) C 8- H 9 1.10 1.06 0.031 18. BD ( 1) C 2- N 7 72. RY ( 2) C 1 0.96 1.43 0.033 18. BD ( 1) C 2- N 7 114. RY ( 1) C 8 0.88 1.72 0.035 19. BD ( 1) C 2- H 13 45. BD*( 1) C 1- H 26 2.45 0.91 0.042 19. BD ( 1) C 2- H 13 50. BD*( 1) C 3- H 5 2.64 0.92 0.044 19. BD ( 1) C 2- H 13 104. RY ( 1) N 7 0.73 1.39 0.028 20. BD ( 1) C 3- H 4 42. BD*( 1) C 1- C 2 2.90 0.84 0.044 21. BD ( 1) C 3- H 5 48. BD*( 1) C 2- H 13 2.44 0.89 0.042 22. BD ( 1) C 3- H 6 47. BD*( 1) C 2- N 7 3.48 0.83 0.048 23. BD ( 1) N 7- C 8 42. BD*( 1) C 1- C 2 1.59 0.98 0.035 23. BD ( 1) N 7- C 8 81. RY ( 1) C 2 1.33 1.78 0.043 24. BD ( 1) N 7- H 12 46. BD*( 1) C 2- C 3 3.05 0.94 0.048 24. BD ( 1) N 7- H 12 55. BD*( 1) C 8- H 10 2.67 1.01 0.046 24. BD ( 1) N 7- H 12 82. RY ( 2) C 2 0.67 1.60 0.029 24. BD ( 1) N 7- H 12 116. RY ( 3) C 8 0.54 1.25 0.023 25. BD ( 1) C 8- H 9 47. BD*( 1) C 2- N 7 3.15 0.84 0.046 26. BD ( 1) C 8- H 10 53. BD*( 1) N 7- H 12 2.33 0.93 0.042 26. BD ( 1) C 8- H 10 104. RY ( 1) N 7 0.68 1.40 0.028 27. BD ( 1) C 8- H 11 104. RY ( 1) N 7 0.70 1.40 0.028 28. BD ( 1) C 14- C 15 43. BD*( 1) C 1- C 14 1.32 1.01 0.033 28. BD ( 1) C 14- C 15 59. BD*( 1) C 14- C 19 2.21 1.16 0.045 28. BD ( 1) C 14- C 15 60. BD*( 1) C 15- C 16 1.81 1.16 0.041 28. BD ( 1) C 14- C 15 61. BD*( 1) C 15- H 24 1.08 1.05 0.030 28. BD ( 1) C 14- C 15 64. BD*( 1) C 16- H 23 1.71 1.06 0.038 28. BD ( 1) C 14- C 15 70. BD*( 1) C 19- H 20 1.92 1.05 0.040 28. BD ( 1) C 14- C 15 71. RY ( 1) C 1 1.16 1.67 0.039 28. BD ( 1) C 14- C 15 149. RY ( 1) C 16 1.07 1.84 0.040 28. BD ( 1) C 14- C 15 150. RY ( 2) C 16 0.92 1.29 0.031 28. BD ( 1) C 14- C 15 179. RY ( 1) C 19 0.65 1.85 0.031 29. BD ( 2) C 14- C 15 42. BD*( 1) C 1- C 2 3.95 0.61 0.044 29. BD ( 2) C 14- C 15 44. BD*( 1) C 1- H 25 2.05 0.68 0.033 29. BD ( 2) C 14- C 15 63. BD*( 2) C 16- C 17 21.44 0.28 0.069 29. BD ( 2) C 14- C 15 68. BD*( 2) C 18- C 19 19.80 0.28 0.066 29. BD ( 2) C 14- C 15 152. RY ( 4) C 16 1.58 0.95 0.035 29. BD ( 2) C 14- C 15 182. RY ( 4) C 19 1.71 0.96 0.036 30. BD ( 1) C 14- C 19 43. BD*( 1) C 1- C 14 1.27 1.01 0.032 30. BD ( 1) C 14- C 19 45. BD*( 1) C 1- H 26 0.59 1.03 0.022 30. BD ( 1) C 14- C 19 57. BD*( 1) C 14- C 15 2.18 1.16 0.045 30. BD ( 1) C 14- C 19 61. BD*( 1) C 15- H 24 1.91 1.05 0.040 30. BD ( 1) C 14- C 19 67. BD*( 1) C 18- C 19 1.83 1.17 0.041 30. BD ( 1) C 14- C 19 69. BD*( 1) C 18- H 21 1.74 1.05 0.038 30. BD ( 1) C 14- C 19 70. BD*( 1) C 19- H 20 1.03 1.05 0.029 30. BD ( 1) C 14- C 19 71. RY ( 1) C 1 1.20 1.67 0.040 30. BD ( 1) C 14- C 19 139. RY ( 1) C 15 0.65 1.85 0.031 30. BD ( 1) C 14- C 19 169. RY ( 1) C 18 1.06 1.84 0.039 30. BD ( 1) C 14- C 19 170. RY ( 2) C 18 0.92 1.29 0.031 31. BD ( 1) C 15- C 16 43. BD*( 1) C 1- C 14 2.75 1.01 0.047 31. BD ( 1) C 15- C 16 57. BD*( 1) C 14- C 15 1.90 1.16 0.042 31. BD ( 1) C 15- C 16 61. BD*( 1) C 15- H 24 1.05 1.05 0.030 31. BD ( 1) C 15- C 16 62. BD*( 1) C 16- C 17 1.64 1.17 0.039 31. BD ( 1) C 15- C 16 64. BD*( 1) C 16- H 23 1.01 1.06 0.029 31. BD ( 1) C 15- C 16 66. BD*( 1) C 17- H 22 1.93 1.06 0.040 31. BD ( 1) C 15- C 16 129. RY ( 1) C 14 1.30 1.91 0.044 31. BD ( 1) C 15- C 16 130. RY ( 2) C 14 1.25 1.64 0.040 31. BD ( 1) C 15- C 16 159. RY ( 1) C 17 0.90 1.85 0.036 31. BD ( 1) C 15- C 16 160. RY ( 2) C 17 0.84 1.29 0.029 32. BD ( 1) C 15- H 24 57. BD*( 1) C 14- C 15 0.58 1.06 0.022 32. BD ( 1) C 15- H 24 59. BD*( 1) C 14- C 19 3.48 1.06 0.054 32. BD ( 1) C 15- H 24 62. BD*( 1) C 16- C 17 3.05 1.07 0.051 32. BD ( 1) C 15- H 24 129. RY ( 1) C 14 1.24 1.81 0.042 32. BD ( 1) C 15- H 24 149. RY ( 1) C 16 0.93 1.75 0.036 33. BD ( 1) C 16- C 17 60. BD*( 1) C 15- C 16 1.63 1.17 0.039 33. BD ( 1) C 16- C 17 61. BD*( 1) C 15- H 24 1.92 1.06 0.040 33. BD ( 1) C 16- C 17 64. BD*( 1) C 16- H 23 1.02 1.06 0.029 33. BD ( 1) C 16- C 17 65. BD*( 1) C 17- C 18 1.57 1.16 0.038 33. BD ( 1) C 16- C 17 66. BD*( 1) C 17- H 22 1.03 1.06 0.029 33. BD ( 1) C 16- C 17 69. BD*( 1) C 18- H 21 1.95 1.06 0.041 33. BD ( 1) C 16- C 17 139. RY ( 1) C 15 0.96 1.86 0.038 33. BD ( 1) C 16- C 17 140. RY ( 2) C 15 0.88 1.37 0.031 33. BD ( 1) C 16- C 17 169. RY ( 1) C 18 0.93 1.85 0.037 33. BD ( 1) C 16- C 17 170. RY ( 2) C 18 0.93 1.30 0.031 34. BD ( 2) C 16- C 17 58. BD*( 2) C 14- C 15 19.53 0.29 0.067 34. BD ( 2) C 16- C 17 68. BD*( 2) C 18- C 19 20.68 0.28 0.068 34. BD ( 2) C 16- C 17 142. RY ( 4) C 15 1.81 0.99 0.038 34. BD ( 2) C 16- C 17 172. RY ( 4) C 18 1.90 1.01 0.039 35. BD ( 1) C 16- H 23 57. BD*( 1) C 14- C 15 3.24 1.07 0.053 35. BD ( 1) C 16- H 23 65. BD*( 1) C 17- C 18 3.05 1.07 0.051 35. BD ( 1) C 16- H 23 139. RY ( 1) C 15 0.88 1.76 0.035 35. BD ( 1) C 16- H 23 159. RY ( 1) C 17 0.91 1.75 0.036 36. BD ( 1) C 17- C 18 62. BD*( 1) C 16- C 17 1.57 1.17 0.038 36. BD ( 1) C 17- C 18 64. BD*( 1) C 16- H 23 1.97 1.06 0.041 36. BD ( 1) C 17- C 18 66. BD*( 1) C 17- H 22 1.01 1.06 0.029 36. BD ( 1) C 17- C 18 67. BD*( 1) C 18- C 19 1.64 1.17 0.039 36. BD ( 1) C 17- C 18 69. BD*( 1) C 18- H 21 1.01 1.06 0.029 36. BD ( 1) C 17- C 18 70. BD*( 1) C 19- H 20 1.95 1.05 0.040 36. BD ( 1) C 17- C 18 149. RY ( 1) C 16 0.93 1.85 0.037 36. BD ( 1) C 17- C 18 150. RY ( 2) C 16 0.93 1.30 0.031 36. BD ( 1) C 17- C 18 179. RY ( 1) C 19 0.93 1.85 0.037 36. BD ( 1) C 17- C 18 180. RY ( 2) C 19 0.90 1.38 0.032 37. BD ( 1) C 17- H 22 60. BD*( 1) C 15- C 16 3.05 1.07 0.051 37. BD ( 1) C 17- H 22 67. BD*( 1) C 18- C 19 3.04 1.07 0.051 37. BD ( 1) C 17- H 22 149. RY ( 1) C 16 0.92 1.75 0.036 37. BD ( 1) C 17- H 22 169. RY ( 1) C 18 0.91 1.75 0.036 38. BD ( 1) C 18- C 19 43. BD*( 1) C 1- C 14 2.66 1.01 0.046 38. BD ( 1) C 18- C 19 59. BD*( 1) C 14- C 19 1.94 1.16 0.042 38. BD ( 1) C 18- C 19 65. BD*( 1) C 17- C 18 1.63 1.16 0.039 38. BD ( 1) C 18- C 19 66. BD*( 1) C 17- H 22 1.91 1.06 0.040 38. BD ( 1) C 18- C 19 69. BD*( 1) C 18- H 21 1.02 1.06 0.029 38. BD ( 1) C 18- C 19 70. BD*( 1) C 19- H 20 1.08 1.05 0.030 38. BD ( 1) C 18- C 19 129. RY ( 1) C 14 1.56 1.91 0.049 38. BD ( 1) C 18- C 19 130. RY ( 2) C 14 0.88 1.65 0.034 38. BD ( 1) C 18- C 19 159. RY ( 1) C 17 0.90 1.85 0.036 38. BD ( 1) C 18- C 19 160. RY ( 2) C 17 0.84 1.29 0.029 39. BD ( 2) C 18- C 19 58. BD*( 2) C 14- C 15 20.80 0.29 0.069 39. BD ( 2) C 18- C 19 63. BD*( 2) C 16- C 17 19.70 0.28 0.067 39. BD ( 2) C 18- C 19 162. RY ( 4) C 17 1.83 0.98 0.038 40. BD ( 1) C 18- H 21 59. BD*( 1) C 14- C 19 3.25 1.06 0.052 40. BD ( 1) C 18- H 21 62. BD*( 1) C 16- C 17 3.02 1.07 0.051 40. BD ( 1) C 18- H 21 159. RY ( 1) C 17 0.91 1.75 0.036 40. BD ( 1) C 18- H 21 179. RY ( 1) C 19 0.86 1.76 0.035 41. BD ( 1) C 19- H 20 57. BD*( 1) C 14- C 15 3.43 1.07 0.054 41. BD ( 1) C 19- H 20 59. BD*( 1) C 14- C 19 0.56 1.06 0.022 41. BD ( 1) C 19- H 20 65. BD*( 1) C 17- C 18 3.06 1.07 0.051 41. BD ( 1) C 19- H 20 129. RY ( 1) C 14 1.25 1.81 0.042 41. BD ( 1) C 19- H 20 169. RY ( 1) C 18 0.94 1.75 0.036 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C10H15N) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.18389 2. CR ( 1) C 2 1.99999 -10.21042 3. CR ( 1) C 3 1.99999 -10.16532 4. CR ( 1) N 7 2.00000 -14.31227 5. CR ( 1) C 8 1.99999 -10.19760 6. CR ( 1) C 14 2.00000 -10.19224 7. CR ( 1) C 15 2.00000 -10.18398 8. CR ( 1) C 16 2.00000 -10.18615 9. CR ( 1) C 17 2.00000 -10.18527 10. CR ( 1) C 18 2.00000 -10.18659 11. CR ( 1) C 19 2.00000 -10.18448 12. LP ( 1) N 7 1.92126 -0.25328 56(v),48(v),55(v),46(v) 115(v),114(v),82(v),83(v) 54(v) 13. BD ( 1) C 1- C 2 1.96916 -0.50070 58(v),52(v),49(v),131(v) 105(v),43(g),57(v),91(v) 46(g) 14. BD ( 1) C 1- C 14 1.97739 -0.52250 67(v),60(v),47(v),57(g) 59(g),139(v),179(v),42(g) 44(g),81(v) 15. BD ( 1) C 1- H 25 1.97528 -0.45767 46(v),58(v),57(v),131(v) 47(v) 16. BD ( 1) C 1- H 26 1.98176 -0.45477 59(v),48(v),130(v) 17. BD ( 1) C 2- C 3 1.98296 -0.50461 53(v),44(v),71(v),104(v) 42(g),49(g) 18. BD ( 1) C 2- N 7 1.98520 -0.59997 43(v),51(v),54(v),72(v) 114(v) 19. BD ( 1) C 2- H 13 1.97880 -0.45349 50(v),45(v),104(v) 20. BD ( 1) C 3- H 4 1.98876 -0.45515 42(v) 21. BD ( 1) C 3- H 5 1.99022 -0.45032 48(v) 22. BD ( 1) C 3- H 6 1.98721 -0.45302 47(v) 23. BD ( 1) N 7- C 8 1.99171 -0.60277 42(v),81(v) 24. BD ( 1) N 7- H 12 1.98115 -0.55028 46(v),55(v),82(v),116(v) 25. BD ( 1) C 8- H 9 1.99029 -0.46916 47(v) 26. BD ( 1) C 8- H 10 1.99119 -0.46705 53(v),104(v) 27. BD ( 1) C 8- H 11 1.99713 -0.46662 104(v) 28. BD ( 1) C 14- C 15 1.97617 -0.57256 59(g),70(v),60(g),64(v) 43(g),71(v),61(g),149(v) 150(v),179(v) 29. BD ( 2) C 14- C 15 1.65328 -0.23356 63(v),68(v),42(v),44(v) 182(v),152(v) 30. BD ( 1) C 14- C 19 1.97583 -0.57160 57(g),61(v),67(g),69(v) 43(g),71(v),169(v),70(g) 170(v),139(v),45(v) 31. BD ( 1) C 15- C 16 1.98038 -0.57431 43(v),66(v),57(g),62(g) 129(v),130(v),61(g),64(g) 159(v),160(v) 32. BD ( 1) C 15- H 24 1.98296 -0.47534 59(v),62(v),129(v),149(v) 57(g) 33. BD ( 1) C 16- C 17 1.98124 -0.57566 69(v),61(v),60(g),65(g) 66(g),64(g),139(v),169(v) 170(v),140(v) 34. BD ( 2) C 16- C 17 1.66871 -0.23693 68(v),58(v),172(v),142(v) 35. BD ( 1) C 16- H 23 1.98351 -0.47827 57(v),65(v),159(v),139(v) 36. BD ( 1) C 17- C 18 1.98118 -0.57519 64(v),70(v),67(g),62(g) 66(g),69(g),149(v),179(v) 150(v),180(v) 37. BD ( 1) C 17- H 22 1.98373 -0.47879 60(v),67(v),149(v),169(v) 38. BD ( 1) C 18- C 19 1.98044 -0.57548 43(v),59(g),66(v),65(g) 129(v),70(g),69(g),159(v) 130(v),160(v) 39. BD ( 2) C 18- C 19 1.67549 -0.23769 58(v),63(v),162(v) 40. BD ( 1) C 18- H 21 1.98361 -0.47875 59(v),62(v),159(v),179(v) 41. BD ( 1) C 19- H 20 1.98294 -0.47692 57(v),65(v),129(v),169(v) 59(g) ------ non-Lewis ---------------------------------- 42. BD*( 1) C 1- C 2 0.02470 0.38065 43. BD*( 1) C 1- C 14 0.01878 0.43699 44. BD*( 1) C 1- H 25 0.01312 0.44193 45. BD*( 1) C 1- H 26 0.01285 0.45699 46. BD*( 1) C 2- C 3 0.02015 0.39402 47. BD*( 1) C 2- N 7 0.02442 0.37385 48. BD*( 1) C 2- H 13 0.03897 0.44404 49. BD*( 1) C 3- H 4 0.00583 0.46592 50. BD*( 1) C 3- H 5 0.00913 0.46231 51. BD*( 1) C 3- H 6 0.00581 0.47225 52. BD*( 1) N 7- C 8 0.00583 0.37730 53. BD*( 1) N 7- H 12 0.01445 0.46477 54. BD*( 1) C 8- H 9 0.00568 0.46228 55. BD*( 1) C 8- H 10 0.01312 0.46234 56. BD*( 1) C 8- H 11 0.02854 0.43706 57. BD*( 1) C 14- C 15 0.02130 0.58930 58. BD*( 2) C 14- C 15 0.34186 0.04819 59. BD*( 1) C 14- C 19 0.02224 0.58536 60. BD*( 1) C 15- C 16 0.01372 0.59226 61. BD*( 1) C 15- H 24 0.01300 0.47994 62. BD*( 1) C 16- C 17 0.01457 0.59138 63. BD*( 2) C 16- C 17 0.33335 0.04411 64. BD*( 1) C 16- H 23 0.01200 0.48288 65. BD*( 1) C 17- C 18 0.01465 0.58906 66. BD*( 1) C 17- H 22 0.01215 0.48374 67. BD*( 1) C 18- C 19 0.01366 0.59460 68. BD*( 2) C 18- C 19 0.32836 0.04424 69. BD*( 1) C 18- H 21 0.01203 0.48222 70. BD*( 1) C 19- H 20 0.01297 0.47645 71. RY ( 1) C 1 0.00587 1.10034 72. RY ( 2) C 1 0.00284 0.82924 73. RY ( 3) C 1 0.00062 1.17455 74. RY ( 4) C 1 0.00045 1.70608 75. RY ( 5) C 1 0.00025 1.92616 76. RY ( 6) C 1 0.00010 1.70314 77. RY ( 7) C 1 0.00005 2.22240 78. RY ( 8) C 1 0.00002 3.25626 79. RY ( 9) C 1 0.00002 2.01528 80. RY (10) C 1 0.00000 2.87226 81. RY ( 1) C 2 0.00392 1.18020 82. RY ( 2) C 2 0.00253 1.05094 83. RY ( 3) C 2 0.00125 1.59490 84. RY ( 4) C 2 0.00122 1.01902 85. RY ( 5) C 2 0.00053 2.02828 86. RY ( 6) C 2 0.00030 2.02891 87. RY ( 7) C 2 0.00023 2.31440 88. RY ( 8) C 2 0.00017 1.97672 89. RY ( 9) C 2 0.00010 2.10030 90. RY (10) C 2 0.00000 3.82842 91. RY ( 1) C 3 0.00224 0.83650 92. RY ( 2) C 3 0.00205 0.92717 93. RY ( 3) C 3 0.00044 1.33460 94. RY ( 4) C 3 0.00014 1.10156 95. RY ( 5) C 3 0.00006 1.94748 96. RY ( 6) C 3 0.00001 1.90749 97. RY ( 7) C 3 0.00001 2.09263 98. RY ( 8) C 3 0.00001 1.98390 99. RY ( 9) C 3 0.00000 1.98960 100. RY (10) C 3 0.00000 3.77818 101. RY ( 1) H 4 0.00064 0.71048 102. RY ( 1) H 5 0.00176 0.68594 103. RY ( 1) H 6 0.00091 0.73246 104. RY ( 1) N 7 0.00475 0.93473 105. RY ( 2) N 7 0.00148 1.36348 106. RY ( 3) N 7 0.00069 1.38724 107. RY ( 4) N 7 0.00036 1.78852 108. RY ( 5) N 7 0.00017 1.99371 109. RY ( 6) N 7 0.00003 2.20585 110. RY ( 7) N 7 0.00002 2.12923 111. RY ( 8) N 7 0.00001 2.30841 112. RY ( 9) N 7 0.00000 2.45810 113. RY (10) N 7 0.00000 2.53152 114. RY ( 1) C 8 0.00242 1.11828 115. RY ( 2) C 8 0.00124 1.73548 116. RY ( 3) C 8 0.00108 0.70300 117. RY ( 4) C 8 0.00020 1.60419 118. RY ( 5) C 8 0.00006 1.16973 119. RY ( 6) C 8 0.00001 1.78429 120. RY ( 7) C 8 0.00001 2.02524 121. RY ( 8) C 8 0.00000 1.67143 122. RY ( 9) C 8 0.00000 3.49199 123. RY (10) C 8 0.00000 2.33153 124. RY ( 1) H 9 0.00076 0.63800 125. RY ( 1) H 10 0.00096 0.69341 126. RY ( 1) H 11 0.00280 0.67387 127. RY ( 1) H 12 0.00242 0.70791 128. RY ( 1) H 13 0.00345 0.70538 129. RY ( 1) C 14 0.00494 1.33560 130. RY ( 2) C 14 0.00363 1.07013 131. RY ( 3) C 14 0.00238 0.88137 132. RY ( 4) C 14 0.00066 1.94589 133. RY ( 5) C 14 0.00040 1.36086 134. RY ( 6) C 14 0.00023 2.33878 135. RY ( 7) C 14 0.00012 1.74477 136. RY ( 8) C 14 0.00006 3.90092 137. RY ( 9) C 14 0.00002 2.66997 138. RY (10) C 14 0.00001 2.27903 139. RY ( 1) C 15 0.00475 1.28018 140. RY ( 2) C 15 0.00196 0.79481 141. RY ( 3) C 15 0.00062 1.92066 142. RY ( 4) C 15 0.00046 0.75077 143. RY ( 5) C 15 0.00016 1.23604 144. RY ( 6) C 15 0.00009 2.24276 145. RY ( 7) C 15 0.00004 4.00470 146. RY ( 8) C 15 0.00001 1.88850 147. RY ( 9) C 15 0.00001 2.29725 148. RY (10) C 15 0.00000 2.26580 149. RY ( 1) C 16 0.00470 1.27173 150. RY ( 2) C 16 0.00244 0.72239 151. RY ( 3) C 16 0.00065 1.95567 152. RY ( 4) C 16 0.00042 0.71651 153. RY ( 5) C 16 0.00015 1.02619 154. RY ( 6) C 16 0.00012 2.34665 155. RY ( 7) C 16 0.00004 4.23081 156. RY ( 8) C 16 0.00000 2.17716 157. RY ( 9) C 16 0.00000 1.72396 158. RY (10) C 16 0.00000 2.32683 159. RY ( 1) C 17 0.00453 1.27593 160. RY ( 2) C 17 0.00220 0.71752 161. RY ( 3) C 17 0.00062 1.91714 162. RY ( 4) C 17 0.00048 0.74275 163. RY ( 5) C 17 0.00012 1.01009 164. RY ( 6) C 17 0.00012 2.35787 165. RY ( 7) C 17 0.00004 4.23123 166. RY ( 8) C 17 0.00000 2.15463 167. RY ( 9) C 17 0.00000 1.79999 168. RY (10) C 17 0.00000 2.26191 169. RY ( 1) C 18 0.00470 1.27075 170. RY ( 2) C 18 0.00246 0.72262 171. RY ( 3) C 18 0.00067 1.89914 172. RY ( 4) C 18 0.00041 0.77232 173. RY ( 5) C 18 0.00016 1.03885 174. RY ( 6) C 18 0.00012 2.34373 175. RY ( 7) C 18 0.00004 4.22282 176. RY ( 8) C 18 0.00000 2.16937 177. RY ( 9) C 18 0.00000 1.73032 178. RY (10) C 18 0.00000 2.32786 179. RY ( 1) C 19 0.00468 1.27879 180. RY ( 2) C 19 0.00207 0.80471 181. RY ( 3) C 19 0.00061 1.93111 182. RY ( 4) C 19 0.00051 0.72635 183. RY ( 5) C 19 0.00018 1.16441 184. RY ( 6) C 19 0.00009 2.36760 185. RY ( 7) C 19 0.00004 3.91983 186. RY ( 8) C 19 0.00001 1.89685 187. RY ( 9) C 19 0.00001 2.23896 188. RY (10) C 19 0.00000 2.33003 189. RY ( 1) H 20 0.00108 0.60015 190. RY ( 1) H 21 0.00086 0.57904 191. RY ( 1) H 22 0.00082 0.57895 192. RY ( 1) H 23 0.00086 0.57950 193. RY ( 1) H 24 0.00101 0.59895 194. RY ( 1) H 25 0.00152 0.69642 195. RY ( 1) H 26 0.00207 0.69259 ------------------------------- Total Lewis 80.47890 ( 98.1450%) Valence non-Lewis 1.40727 ( 1.7162%) Rydberg non-Lewis 0.11382 ( 0.1388%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 7 1 END BOND S 1 2 S 1 14 S 1 25 S 1 26 S 2 3 S 2 7 S 2 13 S 3 4 S 3 5 S 3 6 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 D 14 15 S 14 19 S 15 16 S 15 24 D 16 17 S 16 23 S 17 18 S 17 22 D 18 19 S 18 21 S 19 20 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 4741632 words of 99873014 available 62 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 24 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.41 above minimum (rhomin=1.52110) Initial loops searched 62 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Reference 1: rho*=1.52110, f(w)=0.97103 converged after 94 iterations Reference 2: rho*=1.54302, f(w)=0.97174 converged after 110 iterations Multi-ref( 2): D(W)=0.02788, F(W)=0.30872 converged after 204 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.50365 1.52110 0.05965 0.97103 0.98115 0.98115 2 0.49635 1.54302 0.06090 0.97174 0.98170 0.98170 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 2. C 1 0 1 0 0 0 1 0 0 0 0 0 1 0 0 0 0 3. C 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7. N 0 1 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 8. C 0 0 0 0 0 0 1 0 1 1 1 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 13. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. C 1 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 15. C 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 1 0 16. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 2 17. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 18. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 19. C 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 20. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 23. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 24. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 25. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 23 24 25 26 ---- --- --- --- --- --- --- --- --- --- 1. C 0 0 0 0 0 0 0 1 1 2. C 0 0 0 0 0 0 0 0 0 3. C 0 0 0 0 0 0 0 0 0 4. H 0 0 0 0 0 0 0 0 0 5. H 0 0 0 0 0 0 0 0 0 6. H 0 0 0 0 0 0 0 0 0 7. N 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 14. C 0 1 0 0 0 0 0 0 0 15. C 0 0 0 0 0 0 1 0 0 16. C 0 0 0 0 0 1 0 0 0 17. C 1 0 0 0 1 0 0 0 0 18. C 0 2 0 1 0 0 0 0 0 19. C 2 0 1 0 0 0 0 0 0 20. H 0 1 0 0 0 0 0 0 0 21. H 1 0 0 0 0 0 0 0 0 22. H 0 0 0 0 0 0 0 0 0 23. H 0 0 0 0 0 0 0 0 0 24. H 0 0 0 0 0 0 0 0 0 25. H 0 0 0 0 0 0 0 0 0 26. H 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 33.17 2* 32.38 ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19) 3 1.87 ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17 4 1.83 ( C 14- C 15), C 14- C 19, ( C 18- C 19), C 18 5 1.80 ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 16 6 1.67 ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19 7 1.65 ( C 14- C 15), C 14- C 19, ( C 18- C 19), C 15 8 1.38 ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 14 9 0.79 N 7- C 8, ( C 8- H 11), ( N 7), H 11 10 0.76 N 7- C 8, ( C 8- H 11), ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), ( N 7), H 11 11 0.64 C 2- N 7, ( C 2- H 13), ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), ( N 7), H 13 12 0.61 C 2- N 7, ( C 2- H 13), ( N 7), H 13 13 0.54 C 1- C 14, ( C 1- H 25), ( C 14- C 15), C 15 14 0.50 C 1- C 14, ( C 1- H 25), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19 15 0.35 ( C 1- C 2), C 1- C 14, ( C 14- C 15), C 15 16 0.33 ( C 1- C 2), C 1- C 14, ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19 17 0.32 C 1- C 2, ( C 1- H 26), ( C 2- H 13), H 26 18 0.31 C 1- C 2, ( C 1- H 26), ( C 2- H 13), ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), H 26 19 0.30 ( C 2- C 3), C 2- N 7, C 3, ( N 7) 20 0.29 ( C 1- C 2), C 1- C 14, ( C 14- C 15), C 2 21 0.28 ( C 2- C 3), C 2- N 7, ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 3, ( N 7) 22 0.28 ( C 1- C 2), C 1- C 14, ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 2 23 0.27 C 2- C 3, ( C 2- N 7), ( C 3- H 6), N 7 24 0.26 C 1- C 2, ( C 1- H 26), ( C 2- H 13), H 13 25 0.26 C 2- C 3, ( C 2- N 7), ( C 3- H 6), ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), N 7 26 0.25 C 17- C 18, ( C 17- H 22), ( C 18- C 19), C 19 27 0.25 ( C 2- C 3), C 2- N 7, ( N 7- H 12), ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 3 28 0.24 ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, C 17- C 18, ( C 17- H 22), ( C 18- C 19), ( C 18- C 19), C 19 29 0.24 ( C 2- C 3), C 2- N 7, ( N 7- H 12), C 3 30 0.24 ( C 2- C 3), C 2- N 7, ( N 7- H 12), ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), H 12 31 0.23 ( C 1- C 2), C 2- C 3, ( C 3- H 4), C 1 32 0.23 C 1- C 14, ( C 1- H 25), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), H 25 33 0.23 N 7- C 8, ( C 8- H 10), ( N 7), H 10 34 0.23 ( C 2- C 3), C 2- N 7, ( N 7- H 12), H 12 35 0.23 C 1- C 14, ( C 1- H 25), ( C 14- C 15), H 25 36 0.23 ( C 1- C 2), C 2- C 3, ( C 3- H 4), ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 1 37 0.22 C 2- C 3, ( C 2- H 13), ( C 3- H 5), H 5 38 0.22 N 7- C 8, ( C 8- H 10), ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), ( N 7), H 10 39 0.22 C 2- C 3, ( C 2- H 13), ( C 3- H 5), ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), H 5 40 0.22 ( C 14- C 15), C 14- C 19, ( C 19- H 20), C 15 41 0.22 ( C 14- C 15), ( C 14- C 15), C 14- C 19, C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), ( C 19- H 20), C 15 42 0.21 ( C 1- C 14), C 14- C 15, ( C 15- C 16), C 16 43 0.21 ( C 2- N 7), N 7- C 8, ( C 8- H 9), C 2 44 0.21 ( C 14- C 15), C 15- C 16, ( C 16- H 23), C 14 45 0.21 ( C 14- C 15), ( C 14- C 15), C 14- C 19, C 15- C 16, C 15- C 16, ( C 16- C 17), ( C 16- H 23), C 17- C 18, ( C 18- C 19), C 14 46 0.20 C 1- C 2, ( C 1- C 14), ( C 2- N 7), ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), N 7 47 0.20 C 1- C 2, ( C 1- H 26), ( C 2- H 13), ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), H 13 48 0.20 C 1- C 2, ( C 1- C 14), ( C 2- N 7), N 7 49 0.19 ( C 1- C 14), C 14- C 19, ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 16 50 0.19 ( C 2- N 7), N 7- C 8, ( C 8- H 9), ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 2 51 0.19 C 14- C 15, ( C 14- C 19), ( C 15- H 24), C 19 52 0.19 ( C 1- C 2), C 2- N 7, ( N 7- C 8), ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 8 53 0.19 ( C 1- C 2), C 2- C 3, ( C 3- H 4), ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), H 4 54 0.19 ( C 1- C 2), C 2- N 7, ( N 7- C 8), C 8 55 0.19 ( C 1- C 2), C 2- C 3, ( C 3- H 4), H 4 56 0.19 C 1- C 14, ( C 1- H 26), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19 57 0.18 ( C 14- C 15), C 14- C 19, C 15- C 16, C 15- C 16, ( C 15- H 24), ( C 16- C 17), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 17 58 0.18 ( C 14- C 19), C 18- C 19, ( C 18- H 21), C 14 59 0.18 C 2- C 3, ( C 2- H 13), ( C 3- H 5), ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), H 13 60 0.18 N 7- C 8, ( N 7- H 12), ( C 8- H 10), H 12 61 0.18 C 15- C 16, ( C 15- H 24), ( C 16- C 17), C 17 62 0.18 ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), ( C 16- C 17), C 17- C 18, C 17- C 18, ( C 18- C 19), ( C 18- H 21), C 16 63 0.18 C 15- C 16, ( C 15- H 24), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19 64 0.18 C 2- C 3, ( C 2- H 13), ( C 3- H 5), H 13 65 0.17 ( C 16- C 17), C 17- C 18, ( C 18- H 21), C 16 66 0.17 ( C 17- C 18), C 18- C 19, ( C 19- H 20), C 17 67 0.17 C 16- C 17, ( C 16- H 23), ( C 17- C 18), C 18 68 0.17 N 7- C 8, ( N 7- H 12), ( C 8- H 10), ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), H 12 69 0.17 N 7- C 8, ( N 7- H 12), ( C 8- H 10), H 10 70 0.17 ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), ( C 19- H 20), C 17 71 0.17 C 2- C 3, ( C 2- N 7), ( C 3- H 6), ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), H 6 72 0.17 ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- H 21), C 14 73 0.16 ( C 2- N 7), N 7- C 8, ( C 8- H 9), ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), H 9 74 0.16 N 7- C 8, ( N 7- H 12), ( C 8- H 10), ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), H 10 75 0.16 ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- H 23), ( C 18- C 19), C 18 76 0.16 C 2- C 3, ( C 2- N 7), ( C 3- H 6), H 6 77 0.16 ( C 2- N 7), N 7- C 8, ( C 8- H 9), H 9 78 0.15 ( C 1- C 2), C 2- N 7, ( N 7- C 8), ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 1 79 0.15 ( C 1- C 14), ( C 14- C 15), ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 1, C 14 80 0.15 C 1- C 2, ( C 1- H 25), ( C 2- C 3), H 25 81 0.14 ( C 1- C 2), C 2- N 7, ( N 7- C 8), C 1 82 0.14 ( C 1- C 14), ( C 14- C 15), C 1, C 14 83 0.14 C 1- C 2, ( C 1- H 25), ( C 2- C 3), ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), H 25 84 0.14 ( C 1- C 14), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 1, C 14 85 0.14 ( C 1- C 14), ( C 14- C 19), C 1, C 14 86 0.13 C 1- C 14, ( C 1- H 26), ( C 14- C 19), C 19 87 0.11 ( C 14- C 15), C 14- C 19, C 17- C 18, ( C 17- H 22), ( C 18- C 19), C 15 88 0.11 ( C 14- C 15), C 14- C 19, ( C 19- H 20), H 20 89 0.11 ( C 1- C 14), ( C 14- C 15), C 14- C 19, C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), ( C 18- C 19), C 1 90 0.11 ( C 1- C 14), C 14- C 19, ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 1 91 0.11 ( C 1- C 14), C 14- C 19, ( C 18- C 19), C 1 92 0.11 ( C 1- C 14), C 14- C 15, ( C 15- C 16), C 1 93 0.11 C 14- C 15, ( C 14- C 19), ( C 15- H 24), H 24 94 0.11 ( C 15- C 16), C 16- C 17, ( C 17- H 22), C 15 95 0.11 ( C 14- C 15), ( C 14- C 15), C 14- C 19, C 14- C 19, C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), ( C 19- H 20), H 20 96 0.11 ( C 14- C 15), ( C 14- C 15), C 14- C 19, C 15- C 16, C 15- C 16, ( C 16- C 17), ( C 16- H 23), C 17- C 18, ( C 18- C 19), H 23 97 0.11 ( C 14- C 15), ( C 15- H 24), C 15, H 24 98 0.11 ( C 14- C 15), C 15- C 16, ( C 16- H 23), H 23 99 0.10 ( C 14- C 19), C 18- C 19, ( C 18- H 21), H 21 100 0.10 ( C 14- C 15), ( C 14- C 15), C 14- C 19, C 15- C 16, ( C 15- H 24), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 15, H 24 101 0.10 C 15- C 16, ( C 15- H 24), ( C 16- C 17), C 17- C 18, ( C 18- C 19), H 24 102 0.10 ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 18- H 21), H 21 103 0.10 ( C 14- C 19), ( C 19- H 20), C 19, H 20 104-167 3.79 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0175 0.9911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.9911 0.0098 1.0061 0.0000 0.0000 0.0000 1.0145 0.0000 0.0000 c 0.9626 --- 0.9725 0.0000 0.0000 0.0000 0.7852 0.0000 0.0000 i 0.0285 --- 0.0336 0.0000 0.0000 0.0000 0.2292 0.0000 0.0000 3. C t 0.0000 1.0061 0.0113 0.9916 0.9920 0.9914 0.0000 0.0000 0.0000 c 0.0000 0.9725 --- 0.7619 0.7580 0.7522 0.0000 0.0000 0.0000 i 0.0000 0.0336 --- 0.2297 0.2340 0.2392 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9916 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7619 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2297 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9920 0.0000 0.0044 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7580 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2340 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.9914 0.0000 0.0000 0.0033 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7522 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2392 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. N t 0.0000 1.0145 0.0000 0.0000 0.0000 0.0000 0.9710 1.0272 0.0000 c 0.0000 0.7852 0.0000 0.0000 0.0000 0.0000 --- 0.7966 0.0000 i 0.0000 0.2292 0.0000 0.0000 0.0000 0.0000 --- 0.2307 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0272 0.0038 0.9928 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7966 --- 0.7655 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2307 --- 0.2272 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9928 0.0032 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7655 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2272 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9887 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7649 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2238 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9845 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7795 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2050 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9836 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6086 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3750 0.0000 0.0000 13. H t 0.0000 0.9686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 1.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9696 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.9811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H t 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 1.0106 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.9696 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0409 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.9686 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7522 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2164 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. N t 0.0000 0.0000 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.3750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.9887 0.9845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7649 0.7795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2238 0.2050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 0.0000 0.0317 1.4645 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 1.4190 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0455 0.0000 0.0000 0.0000 15. C t 0.0000 0.0000 0.0000 0.0000 1.4645 0.0399 1.4718 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.4190 --- 1.4401 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0455 --- 0.0317 0.0000 0.0000 16. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4718 0.0317 1.4808 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4401 --- 1.4506 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0317 --- 0.0301 0.0000 17. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4808 0.0322 1.4743 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4506 --- 1.4411 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0301 --- 0.0332 18. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4743 0.0293 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4411 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0332 --- 19. C t 0.0000 0.0000 0.0000 0.0000 1.4518 0.0000 0.0000 0.0000 1.4805 c 0.0000 0.0000 0.0000 0.0000 1.4102 0.0000 0.0000 0.0000 1.4491 i 0.0000 0.0000 0.0000 0.0000 0.0416 0.0000 0.0000 0.0000 0.0315 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9859 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7503 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2355 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9857 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7502 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2355 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9855 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7497 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2358 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9851 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7500 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2350 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 24 25 26 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9811 0.9858 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7478 0.7388 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2333 0.2471 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 1.4518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9851 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7500 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2350 0.0000 0.0000 16. C t 0.0000 0.0000 0.0000 0.0000 0.9855 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7497 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2358 0.0000 0.0000 0.0000 17. C t 0.0000 0.0000 0.0000 0.9857 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7502 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2355 0.0000 0.0000 0.0000 0.0000 18. C t 1.4805 0.0000 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4491 0.0000 0.7503 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0315 0.0000 0.2355 0.0000 0.0000 0.0000 0.0000 0.0000 19. C t 0.0444 0.9847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.7529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.2318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9847 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7529 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2318 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0072 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0071 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0076 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0075 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9686 3.4188 0.5498 2. C 3.9802 3.4726 0.5076 3. C 3.9811 3.2447 0.7365 4. H 0.9916 0.7619 0.2297 5. H 0.9920 0.7580 0.2340 6. H 0.9914 0.7522 0.2392 7. N 3.0253 2.1904 0.8349 8. C 3.9932 3.1065 0.8867 9. H 0.9928 0.7655 0.2272 10. H 0.9887 0.7649 0.2238 11. H 0.9845 0.7795 0.2050 12. H 0.9836 0.6086 0.3750 13. H 0.9686 0.7522 0.2164 14. C 3.9268 3.7988 0.1280 15. C 3.9214 3.6091 0.3123 16. C 3.9381 3.6404 0.2977 17. C 3.9408 3.6419 0.2989 18. C 3.9407 3.6406 0.3002 19. C 3.9170 3.6122 0.3048 20. H 0.9847 0.7529 0.2318 21. H 0.9859 0.7503 0.2355 22. H 0.9857 0.7502 0.2355 23. H 0.9855 0.7497 0.2358 24. H 0.9851 0.7500 0.2350 25. H 0.9811 0.7478 0.2333 26. H 0.9858 0.7388 0.2471 $NRTSTR STR ! Wgt = 33.17% LONE 7 1 END BOND S 1 2 S 1 14 S 1 25 S 1 26 S 2 3 S 2 7 S 2 13 S 3 4 S 3 5 S 3 6 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 D 14 15 S 14 19 S 15 16 S 15 24 D 16 17 S 16 23 S 17 18 S 17 22 D 18 19 S 18 21 S 19 20 END END STR ! Wgt = 32.38% LONE 7 1 END BOND S 1 2 S 1 14 S 1 25 S 1 26 S 2 3 S 2 7 S 2 13 S 3 4 S 3 5 S 3 6 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 S 14 15 D 14 19 D 15 16 S 15 24 S 16 17 S 16 23 D 17 18 S 17 22 S 18 19 S 18 21 S 19 20 END END $END Maximum scratch memory used by NBO was 5042711 words (38.47 MB) Maximum scratch memory used by G09NBO was 212340 words (1.62 MB) Read Unf file /scratch/webmo-13362/286688/Gau-8123.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C10H15N (S)-methamphetamine NAtoms= 26 NBasis= 195 NBsUse= 195 ICharg= 0 Multip= 1 NE= 82 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 26 LenBuf= 4000 N= 26 0 0 0 0 Recovered energy= -444.843504261 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C10H15N1\BESSELMAN\01-Sep-2018 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\C10H15N (S)-methamphetamine\\0,1\C\C,1,1.547137032\C,2,1.531767118,1 ,111.7249553\H,3,1.09476867,2,111.5476726,1,177.0203605,0\H,3,1.096322 933,2,110.0732037,1,-63.04582958,0\H,3,1.094230873,2,110.6666263,1,57. 26375661,0\N,2,1.468754691,1,107.8849034,3,-121.6858964,0\C,7,1.460225 883,2,114.7794025,1,-167.6739969,0\H,8,1.094997981,7,109.0149405,2,171 .0938502,0\H,8,1.0947461,7,110.3939778,2,-71.32853397,0\H,8,1.10692349 4,7,114.1434606,2,50.04612671,0\H,7,1.018783295,2,108.1388181,1,-46.77 780258,0\H,2,1.109276894,1,107.7057706,3,118.2522452,0\C,1,1.513490913 ,2,114.5479258,3,-64.24426726,0\C,14,1.401107026,1,121.2481687,2,104.7 388489,0\C,15,1.396372296,14,121.0615812,1,-179.4083533,0\C,16,1.39520 0401,15,120.1267986,14,-0.03284943,0\C,17,1.396687887,16,119.4836335,1 5,-0.11393452,0\C,14,1.402939626,15,118.136789,16,0.24276063,0\H,19,1. 088193497,14,119.3708498,15,179.3561743,0\H,18,1.087101484,19,119.7897 219,14,179.8412376,0\H,17,1.086772645,16,120.2806587,15,-179.8345249,0 \H,16,1.0870444,17,120.1313916,18,179.6898134,0\H,15,1.087695344,16,11 9.6868778,17,179.7874524,0\H,1,1.100140148,2,107.9693531,3,174.2139807 ,0\H,1,1.096598309,2,108.1435724,3,59.27975429,0\\Version=EM64L-G09Rev D.01\State=1-A\HF=-444.8435043\RMSD=6.046e-09\Dipole=-0.2838923,0.2124 869,0.0545375\Quadrupole=2.827041,-1.4006173,-1.4264238,0.6315647,-2.3 961401,-0.6872149\PG=C01 [X(C10H15N1)]\\@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 3 minutes 50.8 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Sep 1 07:11:01 2018.