Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286678/Gau-22324.inp" -scrdir="/scratch/webmo-13362/286678/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22325. 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; ---------------- C5H9N3 histamine ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 C 1 B7 2 A6 3 D5 0 C 8 B8 1 A7 2 D6 0 N 9 B9 8 A8 1 D7 0 C 10 B10 9 A9 8 D8 0 N 8 B11 9 A10 10 D9 0 H 11 B12 10 A11 9 D10 0 H 10 B13 9 A12 8 D11 0 H 9 B14 10 A13 11 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54636 B2 1.46477 B3 1.01983 B4 1.01998 B5 1.09735 B6 1.09549 B7 1.4991 B8 1.37508 B9 1.38182 B10 1.36546 B11 1.38463 B12 1.08214 B13 1.00946 B14 1.07985 B15 1.09912 B16 1.09871 A1 115.85081 A2 109.51645 A3 109.70799 A4 109.1373 A5 108.69945 A6 112.98005 A7 128.98391 A8 105.63352 A9 107.01107 A10 109.87322 A11 122.31466 A12 126.32356 A13 122.02594 A14 108.48164 A15 109.35009 D1 -59.30791 D2 56.33639 D3 122.16459 D4 -122.04991 D5 177.09654 D6 109.90794 D7 -178.18914 D8 0.07735 D9 -0.15172 D10 -179.78929 D11 -179.3553 D12 179.79668 D13 55.80594 D14 -60.43428 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 1.546358 3 7 0 1.318198 0.000000 2.185042 4 1 0 1.838739 -0.826588 1.892057 5 1 0 1.859830 0.799210 1.856010 6 1 0 -0.551893 0.877593 1.906105 7 1 0 -0.550643 -0.879507 1.897575 8 6 0 -1.378357 -0.069908 -0.585263 9 6 0 -2.082741 0.900661 -1.258072 10 7 0 -3.311473 0.337450 -1.545202 11 6 0 -3.297680 -0.930709 -1.039187 12 7 0 -2.154206 -1.209290 -0.454643 13 1 0 -4.143877 -1.599067 -1.130146 14 1 0 -4.070115 0.779439 -2.043312 15 1 0 -1.831097 1.907959 -1.554893 16 1 0 0.585847 -0.862240 -0.348423 17 1 0 0.511505 0.901667 -0.364047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546358 0.000000 3 N 2.551873 1.464774 0.000000 4 H 2.764794 2.045413 1.019828 0.000000 5 H 2.746357 2.047825 1.019982 1.626334 0.000000 6 H 2.169790 1.097348 2.084518 2.935906 2.413516 7 H 2.162760 1.095488 2.085362 2.389974 2.937720 8 C 1.499096 2.539402 3.866638 4.130301 4.147414 9 C 2.594561 3.607468 4.922663 5.318337 5.025104 10 N 3.669792 4.542848 5.955035 6.300350 6.206758 11 C 3.580618 4.292546 5.706856 5.914882 6.162361 12 N 2.511909 3.179149 4.526357 4.647265 5.048334 13 H 4.583226 5.185789 6.586482 6.747009 7.121331 14 H 4.620442 5.482617 6.893505 7.278805 7.097137 15 H 3.067722 4.075657 5.248379 5.729477 5.146507 16 H 1.099124 2.162607 2.774571 2.567248 3.040226 17 H 1.098713 2.173542 2.821633 3.136626 2.599449 6 7 8 9 10 6 H 0.000000 7 H 1.757121 0.000000 8 C 2.790648 2.739534 0.000000 9 C 3.515116 3.933756 1.375075 0.000000 10 N 4.451804 4.577760 2.196443 1.381822 0.000000 11 C 4.414074 4.021618 2.151935 2.208597 1.365455 12 N 3.534914 2.865851 1.384627 2.258870 2.218330 13 H 5.315545 4.753546 3.206762 3.242419 2.148317 14 H 5.290124 5.537994 3.176925 2.140315 1.009458 15 H 3.830995 4.618341 2.248803 1.079851 2.158265 16 H 3.066654 2.517224 2.131193 3.325153 4.249782 17 H 2.506987 3.068497 2.136463 2.743974 4.040870 11 12 13 14 15 11 C 0.000000 12 N 1.314089 0.000000 13 H 1.082139 2.137059 0.000000 14 H 2.128269 3.185846 2.548843 0.000000 15 H 3.236488 3.321474 4.222392 2.554468 0.000000 16 H 3.945076 2.763986 4.850185 5.219745 3.869263 17 H 4.280573 3.401523 5.339771 4.881199 2.813987 16 17 16 H 0.000000 17 H 1.765543 0.000000 Stoichiometry C5H9N3 Framework group C1[X(C5H9N3)] Deg. of freedom 45 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 -1.058886 0.363842 0.602313 2 6 0 -1.989679 -0.199048 -0.496778 3 7 0 -3.426131 -0.110913 -0.224012 4 1 0 -3.642223 -0.620818 0.632347 5 1 0 -3.682556 0.859148 -0.040732 6 1 0 -1.790170 0.324787 -1.440158 7 1 0 -1.737185 -1.251570 -0.665712 8 6 0 0.395365 0.178776 0.288955 9 6 0 1.335510 1.124974 -0.045214 10 7 0 2.504610 0.424261 -0.272457 11 6 0 2.224274 -0.896749 -0.070437 12 7 0 0.967597 -1.081869 0.266200 13 1 0 2.972928 -1.670362 -0.180280 14 1 0 3.397595 0.818437 -0.529766 15 1 0 1.285342 2.199864 -0.135614 16 1 0 -1.292736 -0.142053 1.549656 17 1 0 -1.273039 1.431438 0.749107 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5664791 1.0423061 0.9587766 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 0.4173511460D+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 **** 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+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 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 **** 10 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 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.4173511460D+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 **** 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 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 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 358.5169436295 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 138 RedAO= T EigKep= 1.45D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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) = -360.190300047 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0096 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.39040 -14.30493 -14.30273 -10.23627 -10.20925 Alpha occ. eigenvalues -- -10.19720 -10.19400 -10.17716 -1.00765 -0.87143 Alpha occ. eigenvalues -- -0.86322 -0.76269 -0.70600 -0.61513 -0.60841 Alpha occ. eigenvalues -- -0.56620 -0.53887 -0.48752 -0.44787 -0.43586 Alpha occ. eigenvalues -- -0.43247 -0.41293 -0.39247 -0.38756 -0.35448 Alpha occ. eigenvalues -- -0.33050 -0.27296 -0.26327 -0.23262 -0.21142 Alpha virt. eigenvalues -- 0.03369 0.06861 0.07314 0.09183 0.12700 Alpha virt. eigenvalues -- 0.13978 0.14859 0.15621 0.16645 0.19077 Alpha virt. eigenvalues -- 0.19935 0.23162 0.25346 0.26755 0.27090 Alpha virt. eigenvalues -- 0.28088 0.32628 0.38877 0.45535 0.52042 Alpha virt. eigenvalues -- 0.53385 0.54879 0.56113 0.57479 0.57744 Alpha virt. eigenvalues -- 0.60616 0.61873 0.62244 0.65358 0.67751 Alpha virt. eigenvalues -- 0.70038 0.72843 0.74507 0.75377 0.77170 Alpha virt. eigenvalues -- 0.78861 0.80687 0.82105 0.83120 0.85486 Alpha virt. eigenvalues -- 0.87181 0.88137 0.90437 0.91321 0.93048 Alpha virt. eigenvalues -- 0.93474 0.93977 0.96410 0.98928 1.02141 Alpha virt. eigenvalues -- 1.05259 1.16084 1.17165 1.24967 1.28500 Alpha virt. eigenvalues -- 1.34852 1.36232 1.37333 1.39243 1.43465 Alpha virt. eigenvalues -- 1.46180 1.48317 1.54729 1.56060 1.59515 Alpha virt. eigenvalues -- 1.64626 1.72412 1.79254 1.85810 1.87369 Alpha virt. eigenvalues -- 1.92777 1.95300 1.97786 2.01995 2.03261 Alpha virt. eigenvalues -- 2.06844 2.07653 2.08476 2.17836 2.20572 Alpha virt. eigenvalues -- 2.23170 2.26547 2.28713 2.31860 2.32710 Alpha virt. eigenvalues -- 2.36862 2.38816 2.43513 2.48658 2.53826 Alpha virt. eigenvalues -- 2.59496 2.60186 2.61937 2.69578 2.73535 Alpha virt. eigenvalues -- 2.77028 2.81298 3.01284 3.05398 3.12630 Alpha virt. eigenvalues -- 3.79609 3.89106 4.05444 4.14327 4.22298 Alpha virt. eigenvalues -- 4.27185 4.44113 4.55719 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.39040 -14.30493 -14.30273 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0.04781 0.16613 0.07098 -0.03413 24 3PZ -0.18320 -0.06145 -0.04510 -0.13659 -0.09325 25 4XX -0.16155 -0.03340 0.00824 -0.34063 -0.96010 26 4YY -0.40130 -0.02499 -0.02117 -0.32977 -0.84900 27 4ZZ -0.39045 -0.04032 -0.00782 -0.29524 -0.81377 28 4XY -0.00035 0.00275 0.00712 0.02443 0.02850 29 4XZ -0.01767 -0.00238 0.01804 0.04293 0.05816 30 4YZ 0.01021 0.00366 -0.00047 0.02701 0.04314 31 3 N 1S -0.48186 -0.04931 0.00458 0.07415 0.07224 32 2S 0.93372 0.05651 0.00886 -0.07288 -0.12129 33 2PX -0.09700 -0.00907 0.00255 0.04571 0.08309 34 2PY -0.03045 -0.00251 0.01110 0.00918 -0.00066 35 2PZ -0.06538 -0.00611 0.00268 0.00578 0.00020 36 3S 3.91306 0.52434 -0.04583 -0.84053 -0.78791 37 3PX 0.52306 0.12801 -0.01723 -0.15553 -0.07976 38 3PY 0.10757 -0.00027 -0.08043 -0.06177 -0.01389 39 3PZ 0.24478 0.02249 -0.00625 -0.02011 -0.05087 40 4XX -1.46966 -0.12768 0.00612 0.26581 0.38317 41 4YY -1.53400 -0.15505 0.01202 0.22545 0.20653 42 4ZZ -1.56723 -0.15836 0.01287 0.22322 0.20900 43 4XY -0.01323 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0.25889 0.25362 -0.83959 -0.33522 64 4YY -0.15146 0.22220 0.42810 -0.84949 -0.53712 65 4ZZ -0.12303 0.18895 0.35511 -0.89138 -0.39704 66 4XY -0.00045 0.09196 -0.04314 0.04124 -0.01138 67 4XZ 0.00215 -0.03715 0.04825 -0.02088 -0.03201 68 4YZ -0.00037 -0.02653 -0.00103 -0.01824 0.01061 69 9 C 1S -0.00047 -0.09244 0.17122 -0.23606 0.03094 70 2S -0.00617 0.77436 -1.03282 1.54389 -0.10289 71 2PX -0.01896 0.12403 0.04485 -0.09746 -0.09016 72 2PY -0.00752 0.01981 -0.05585 0.01027 -0.01826 73 2PZ 0.00726 -0.03419 -0.00229 0.02404 0.02592 74 3S -0.08576 -2.48246 -1.12829 0.02658 -0.39344 75 3PX 0.10968 -0.57978 0.22282 0.09059 0.06989 76 3PY 0.01064 1.83002 -0.01525 -0.06015 0.37495 77 3PZ -0.06326 -0.04110 -0.07511 -0.00665 -0.05548 78 4XX 0.01700 -0.30109 0.71182 -0.90918 0.10174 79 4YY 0.00703 -0.47253 0.66909 -0.93848 0.08350 80 4ZZ -0.00495 -0.35050 0.67786 -0.88147 0.11723 81 4XY 0.00831 -0.13994 -0.08471 0.04033 0.07653 82 4XZ -0.00286 0.00270 0.00329 0.00084 -0.00780 83 4YZ 0.00426 0.05362 0.02691 -0.00782 -0.01802 84 10 N 1S 0.03244 -0.46088 -0.21592 -0.11918 0.07720 85 2S -0.03438 0.55522 0.29144 0.11610 -0.17675 86 2PX -0.00712 0.09997 0.11093 -0.00166 -0.03337 87 2PY -0.00886 0.08601 -0.07088 0.09730 -0.11816 88 2PZ 0.00274 -0.03395 -0.02308 -0.00934 0.02072 89 3S -0.26268 5.12950 2.40848 1.57387 -0.63388 90 3PX 0.09099 -1.18716 -0.57418 -0.49693 -0.11554 91 3PY -0.02744 -0.31609 -0.51622 -0.25366 -0.09983 92 3PZ -0.01360 0.33388 0.20538 0.14883 0.03837 93 4XX 0.07471 -1.35403 -0.81837 -0.30074 0.28045 94 4YY 0.10350 -1.40518 -0.59284 -0.42130 0.49554 95 4ZZ 0.11363 -1.49488 -0.65686 -0.36141 0.20830 96 4XY 0.00504 -0.04808 0.07125 -0.11065 0.05352 97 4XZ 0.01203 -0.03972 0.03874 -0.00737 -0.02922 98 4YZ 0.00162 0.00048 -0.02492 0.03456 -0.04729 99 11 C 1S 0.00946 -0.04839 -0.18969 0.16435 -0.30262 100 2S -0.01826 0.38630 1.19818 -0.92127 1.93337 101 2PX 0.00004 0.09860 -0.04697 -0.09780 0.15355 102 2PY -0.00456 0.10336 -0.02930 0.04670 -0.12355 103 2PZ 0.00339 -0.03440 0.01445 0.01923 -0.02543 104 3S -0.16519 -0.71229 -1.81693 -2.17168 1.26743 105 3PX 0.13087 0.00721 0.93888 0.90154 -0.12797 106 3PY -0.10349 -0.77059 -0.77200 -0.73344 0.06521 107 3PZ -0.03142 0.07030 -0.16352 -0.15240 0.02267 108 4XX 0.02352 -0.36676 -0.63705 0.72516 -1.39439 109 4YY 0.00434 -0.01988 -0.68940 0.67163 -1.36444 110 4ZZ 0.03598 -0.18334 -0.67206 0.64794 -1.14871 111 4XY -0.00211 0.02974 0.10755 0.08931 -0.08385 112 4XZ 0.00623 0.05515 -0.02246 -0.03481 0.08774 113 4YZ 0.00111 -0.02665 -0.02680 -0.02582 0.04837 114 12 N 1S -0.03555 0.24461 -0.41357 -0.22687 0.13489 115 2S 0.00907 -0.23580 0.35428 0.16182 -0.16584 116 2PX -0.01669 0.13718 0.00349 -0.15082 0.15319 117 2PY -0.00310 0.05958 -0.16944 -0.02958 0.12007 118 2PZ 0.00245 -0.04263 0.01351 0.04217 -0.05236 119 3S 0.53568 -2.66749 5.42259 3.17754 -1.54088 120 3PX -0.04179 -0.06753 0.41811 0.32301 0.03078 121 3PY 0.15585 -0.72468 1.41273 0.77094 -0.29243 122 3PZ -0.01793 0.08943 -0.24442 -0.15333 0.02254 123 4XX -0.07649 0.82549 -1.19609 -0.76823 0.67431 124 4YY -0.08196 0.57912 -1.17805 -0.54966 0.46988 125 4ZZ -0.11874 0.83766 -1.32888 -0.71494 0.40533 126 4XY -0.02461 0.01336 0.06520 -0.06115 -0.00784 127 4XZ -0.01044 0.00206 -0.04674 0.02230 -0.08397 128 4YZ -0.00678 0.02483 -0.03897 0.00095 -0.00765 129 13 H 1S -0.01101 0.01992 0.11967 -0.08212 0.13404 130 2S -0.05552 -0.18761 -0.41295 -0.17594 -0.26422 131 14 H 1S -0.01084 0.23307 0.19690 0.11664 -0.02368 132 2S 0.00672 -0.25756 -0.13290 -0.03624 0.17055 133 15 H 1S 0.00524 0.01351 -0.02268 0.16750 -0.03506 134 2S -0.00800 -0.58179 0.21655 -0.08936 -0.09836 135 16 H 1S 0.00147 -0.05056 -0.01224 0.04000 0.05067 136 2S 0.03416 -0.00152 -0.07759 -0.31145 -0.28002 137 17 H 1S 0.01037 0.00236 0.07852 0.10839 0.05549 138 2S 0.09913 0.00798 0.05729 -0.18382 -0.23993 136 137 138 V V V Eigenvalues -- 4.27185 4.44113 4.55719 1 1 C 1S 0.14742 0.19960 -0.33751 2 2S -0.65875 -0.89623 1.78935 3 2PX 0.05513 -0.06986 -0.12315 4 2PY 0.02601 -0.02628 0.04299 5 2PZ 0.00538 -0.05023 0.08005 6 3S -1.22605 -1.91351 2.84683 7 3PX -0.37595 0.11533 0.24616 8 3PY -0.27231 0.15486 0.13676 9 3PZ 0.07656 0.32015 -0.17086 10 4XX 0.54124 0.62208 -1.54288 11 4YY 0.50341 0.70080 -1.23392 12 4ZZ 0.49339 0.81513 -1.28857 13 4XY -0.05156 0.07745 0.04738 14 4XZ -0.05936 0.13865 0.00135 15 4YZ -0.04676 0.04811 -0.06091 16 2 C 1S 0.23279 -0.33881 0.13874 17 2S -1.34137 1.70600 -0.81186 18 2PX -0.03774 -0.01153 -0.01300 19 2PY -0.01046 -0.03157 0.02746 20 2PZ 0.01367 -0.05260 0.04579 21 3S -1.12216 2.57875 -1.35021 22 3PX 0.04939 0.36979 0.05490 23 3PY 0.15836 0.11096 -0.14205 24 3PZ -0.02652 0.14964 -0.12134 25 4XX 0.97217 -1.36156 0.60668 26 4YY 0.88788 -1.23838 0.51584 27 4ZZ 0.85174 -1.28464 0.61645 28 4XY -0.01053 -0.03022 0.04889 29 4XZ -0.03530 -0.04604 0.09707 30 4YZ -0.02177 -0.04885 0.07404 31 3 N 1S -0.04843 0.03176 -0.02736 32 2S 0.09750 -0.09017 0.04108 33 2PX -0.06822 0.07199 -0.03087 34 2PY 0.00437 0.00151 0.00260 35 2PZ 0.00354 -0.01098 0.01161 36 3S 0.57552 -0.47979 0.47221 37 3PX 0.05074 -0.08007 0.15774 38 3PY -0.02611 -0.04856 0.01441 39 3PZ 0.04571 -0.04004 -0.02650 40 4XX -0.30746 0.29566 -0.14823 41 4YY -0.12996 0.05459 -0.06199 42 4ZZ -0.13808 0.09531 -0.09009 43 4XY 0.00345 -0.02094 0.00678 44 4XZ 0.04254 -0.05575 0.01167 45 4YZ -0.00350 0.02451 -0.02214 46 4 H 1S -0.00358 0.01545 -0.01134 47 2S -0.08496 0.00749 0.02040 48 5 H 1S 0.00078 0.02048 -0.01047 49 2S -0.05463 0.03292 0.00117 50 6 H 1S -0.06379 -0.01379 0.00555 51 2S 0.19689 -0.41440 0.19270 52 7 H 1S -0.04738 0.01462 -0.00422 53 2S 0.33956 -0.43769 0.12264 54 8 C 1S -0.07257 0.24475 0.30457 55 2S 0.46410 -1.29229 -1.85830 56 2PX 0.12970 0.12467 0.02422 57 2PY 0.12194 0.03517 0.01786 58 2PZ -0.04301 -0.06241 -0.01995 59 3S -0.23606 -1.87393 -1.80998 60 3PX -0.91229 -0.70877 0.50515 61 3PY 0.64000 0.11234 -0.77767 62 3PZ 0.13136 0.22676 0.00893 63 4XX -0.30921 0.99338 1.58039 64 4YY -0.24325 1.10356 1.33419 65 4ZZ -0.25241 0.89199 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-0.07452 -0.02886 97 4XZ -0.06719 -0.04229 -0.02318 98 4YZ -0.02852 0.01338 0.01138 99 11 C 1S -0.25313 -0.00514 0.01656 100 2S 1.63260 0.01163 -0.09240 101 2PX 0.07848 -0.03360 -0.01915 102 2PY -0.14614 -0.01550 0.01772 103 2PZ -0.00745 0.01168 0.00548 104 3S -0.15879 -0.02407 0.51313 105 3PX 0.63858 0.17867 -0.13368 106 3PY -0.46851 0.07982 0.47565 107 3PZ -0.11202 -0.06277 -0.01609 108 4XX -1.10748 0.03795 0.08503 109 4YY -1.19904 -0.03946 0.06722 110 4ZZ -0.92769 -0.01465 0.05022 111 4XY -0.02167 0.01375 -0.00847 112 4XZ 0.05976 -0.01609 -0.01007 113 4YZ 0.03958 -0.00323 -0.00134 114 12 N 1S -0.09793 -0.09709 0.02074 115 2S -0.07536 0.06930 0.16937 116 2PX 0.10262 0.01513 -0.01049 117 2PY 0.01460 -0.10866 -0.08828 118 2PZ -0.02772 0.00129 0.01184 119 3S 2.01851 1.43220 -0.76767 120 3PX 0.28987 0.00553 0.10919 121 3PY 0.68241 0.30389 -0.48060 122 3PZ -0.12854 -0.04162 0.01119 123 4XX -0.08100 -0.32607 -0.00867 124 4YY -0.14562 -0.41718 -0.23251 125 4ZZ -0.34231 -0.28704 0.12012 126 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-0.00021 132 2S 0.00003 0.00000 0.00000 0.00003 0.00070 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 -0.00008 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 -0.00003 -0.00001 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 14 H 1S 0.20619 132 2S 0.06487 0.06659 133 15 H 1S 0.00000 -0.00016 0.21296 134 2S -0.00033 -0.00007 0.10428 0.13807 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.21454 136 2S 0.00000 0.00000 0.00000 -0.00008 0.11228 137 17 H 1S 0.00000 0.00000 0.00000 0.00017 -0.00047 138 2S 0.00000 -0.00001 0.00014 0.00193 -0.00797 136 137 138 136 2S 0.16301 137 17 H 1S -0.00708 0.21564 138 2S -0.02168 0.11714 0.16969 Gross orbital populations: 1 1 1 C 1S 1.99221 2 2S 0.68083 3 2PX 0.69626 4 2PY 0.71480 5 2PZ 0.70614 6 3S 0.60683 7 3PX 0.28440 8 3PY 0.31436 9 3PZ 0.31779 10 4XX -0.00128 11 4YY 0.00703 12 4ZZ 0.00183 13 4XY 0.00420 14 4XZ 0.00821 15 4YZ 0.00639 16 2 C 1S 1.99204 17 2S 0.68456 18 2PX 0.63226 19 2PY 0.73731 20 2PZ 0.70274 21 3S 0.56468 22 3PX 0.17016 23 3PY 0.34335 24 3PZ 0.27565 25 4XX 0.00286 26 4YY 0.00672 27 4ZZ 0.00092 28 4XY 0.00785 29 4XZ 0.01269 30 4YZ 0.00719 31 3 N 1S 1.99183 32 2S 0.78961 33 2PX 0.80431 34 2PY 0.79158 35 2PZ 0.89425 36 3S 0.88036 37 3PX 0.48382 38 3PY 0.44316 39 3PZ 0.60095 40 4XX -0.00255 41 4YY 0.01467 42 4ZZ -0.00150 43 4XY 0.00360 44 4XZ 0.00314 45 4YZ 0.00683 46 4 H 1S 0.51249 47 2S 0.19586 48 5 H 1S 0.51340 49 2S 0.19916 50 6 H 1S 0.53345 51 2S 0.32875 52 7 H 1S 0.53064 53 2S 0.30420 54 8 C 1S 1.99185 55 2S 0.71191 56 2PX 0.74639 57 2PY 0.69504 58 2PZ 0.62307 59 3S 0.41337 60 3PX 0.11880 61 3PY 0.06842 62 3PZ 0.37357 63 4XX 0.00702 64 4YY 0.00186 65 4ZZ -0.02274 66 4XY 0.01933 67 4XZ 0.00718 68 4YZ 0.00956 69 9 C 1S 1.99164 70 2S 0.70551 71 2PX 0.67040 72 2PY 0.75477 73 2PZ 0.65476 74 3S 0.43117 75 3PX 0.15975 76 3PY 0.17042 77 3PZ 0.45555 78 4XX -0.00075 79 4YY 0.02028 80 4ZZ -0.02346 81 4XY 0.01530 82 4XZ 0.00907 83 4YZ 0.00440 84 10 N 1S 1.99159 85 2S 0.77742 86 2PX 0.82452 87 2PY 0.82244 88 2PZ 0.91138 89 3S 0.84403 90 3PX 0.38224 91 3PY 0.34308 92 3PZ 0.63637 93 4XX 0.01706 94 4YY 0.00257 95 4ZZ -0.02235 96 4XY 0.01086 97 4XZ 0.00519 98 4YZ 0.00838 99 11 C 1S 1.99155 100 2S 0.71794 101 2PX 0.74908 102 2PY 0.68331 103 2PZ 0.62801 104 3S 0.35220 105 3PX 0.14901 106 3PY 0.09133 107 3PZ 0.38019 108 4XX 0.01192 109 4YY 0.01117 110 4ZZ -0.02444 111 4XY 0.02627 112 4XZ 0.00952 113 4YZ 0.00980 114 12 N 1S 1.99225 115 2S 0.80716 116 2PX 0.80125 117 2PY 0.89651 118 2PZ 0.71190 119 3S 1.00567 120 3PX 0.29923 121 3PY 0.47839 122 3PZ 0.48524 123 4XX -0.00346 124 4YY -0.00973 125 4ZZ -0.01777 126 4XY 0.00891 127 4XZ 0.00783 128 4YZ 0.00667 129 13 H 1S 0.53012 130 2S 0.31680 131 14 H 1S 0.50551 132 2S 0.16152 133 15 H 1S 0.52715 134 2S 0.32561 135 16 H 1S 0.52843 136 2S 0.32933 137 17 H 1S 0.53163 138 2S 0.34577 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.245205 0.359429 -0.060088 -0.002791 -0.003016 -0.051950 2 C 0.359429 4.908951 0.330448 -0.045957 -0.046218 0.372108 3 N -0.060088 0.330448 6.874603 0.314302 0.312593 -0.038187 4 H -0.002791 -0.045957 0.314302 0.470741 -0.035334 0.006849 5 H -0.003016 -0.046218 0.312593 -0.035334 0.477492 -0.004464 6 H -0.051950 0.372108 -0.038187 0.006849 -0.004464 0.604102 7 H -0.049455 0.382326 -0.036203 -0.004966 0.006425 -0.032742 8 C 0.337715 -0.035775 0.005771 0.000203 0.000207 0.003314 9 C -0.072374 -0.001969 -0.000031 0.000003 -0.000002 0.002477 10 N 0.005025 -0.000051 0.000000 0.000000 0.000000 -0.000072 11 C 0.006613 0.000421 0.000001 0.000000 0.000000 -0.000065 12 N -0.068725 -0.003303 0.000072 0.000005 0.000002 -0.000035 13 H -0.000248 0.000000 0.000000 0.000000 0.000000 0.000000 14 H -0.000086 0.000000 0.000000 0.000000 0.000000 0.000000 15 H -0.001845 0.000028 0.000001 0.000000 0.000001 -0.000015 16 H 0.346696 -0.041984 0.000318 0.005672 -0.000370 0.006171 17 H 0.349888 -0.037482 0.000491 -0.000377 0.005243 -0.005290 7 8 9 10 11 12 1 C -0.049455 0.337715 -0.072374 0.005025 0.006613 -0.068725 2 C 0.382326 -0.035775 -0.001969 -0.000051 0.000421 -0.003303 3 N -0.036203 0.005771 -0.000031 0.000000 0.000001 0.000072 4 H -0.004966 0.000203 0.000003 0.000000 0.000000 0.000005 5 H 0.006425 0.000207 -0.000002 0.000000 0.000000 0.000002 6 H -0.032742 0.003314 0.002477 -0.000072 -0.000065 -0.000035 7 H 0.562624 -0.002459 0.000335 0.000018 -0.000099 0.007453 8 C -0.002459 4.665414 0.553368 -0.050226 -0.086444 0.437605 9 C 0.000335 0.553368 5.066327 0.329228 -0.116324 -0.079477 10 N 0.000018 -0.050226 0.329228 6.785350 0.367132 -0.076235 11 C -0.000099 -0.086444 -0.116324 0.367132 4.730254 0.523287 12 N 0.007453 0.437605 -0.079477 -0.076235 0.523287 6.754272 13 H 0.000001 0.005131 0.005187 -0.059518 0.379128 -0.038208 14 H -0.000001 0.006483 -0.026852 0.301601 -0.022187 0.005619 15 H -0.000006 -0.027844 0.358336 -0.047434 0.005077 0.005387 16 H -0.003990 -0.022033 0.003588 -0.000092 0.000258 -0.001305 17 H 0.005586 -0.025798 -0.003025 0.000060 -0.000198 0.003641 13 14 15 16 17 1 C -0.000248 -0.000086 -0.001845 0.346696 0.349888 2 C 0.000000 0.000000 0.000028 -0.041984 -0.037482 3 N 0.000000 0.000000 0.000001 0.000318 0.000491 4 H 0.000000 0.000000 0.000000 0.005672 -0.000377 5 H 0.000000 0.000000 0.000001 -0.000370 0.005243 6 H 0.000000 0.000000 -0.000015 0.006171 -0.005290 7 H 0.000001 -0.000001 -0.000006 -0.003990 0.005586 8 C 0.005131 0.006483 -0.027844 -0.022033 -0.025798 9 C 0.005187 -0.026852 0.358336 0.003588 -0.003025 10 N -0.059518 0.301601 -0.047434 -0.000092 0.000060 11 C 0.379128 -0.022187 0.005077 0.000258 -0.000198 12 N -0.038208 0.005619 0.005387 -0.001305 0.003641 13 H 0.555014 0.000515 -0.000088 -0.000003 0.000004 14 H 0.000515 0.402519 -0.000574 0.000002 -0.000007 15 H -0.000088 -0.000574 0.559574 -0.000080 0.002240 16 H -0.000003 0.000002 -0.000080 0.602105 -0.037196 17 H 0.000004 -0.000007 0.002240 -0.037196 0.619615 Mulliken charges: 1 1 C -0.339995 2 C -0.140974 3 N -0.704090 4 H 0.291650 5 H 0.287439 6 H 0.137797 7 H 0.165153 8 C 0.235367 9 C -0.018795 10 N -0.554786 11 C 0.213145 12 N -0.470053 13 H 0.153085 14 H 0.332969 15 H 0.147240 16 H 0.142243 17 H 0.122605 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.075147 2 C 0.161977 3 N -0.125001 8 C 0.235367 9 C 0.128445 10 N -0.221817 11 C 0.366230 12 N -0.470053 Electronic spatial extent (au): = 1210.7559 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1652 Y= 2.7340 Z= 0.2985 Tot= 4.1931 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9438 YY= -46.2340 ZZ= -49.8272 XY= -0.3439 XZ= -8.2912 YZ= -0.7516 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0579 YY= -1.2323 ZZ= -4.8256 XY= -0.3439 XZ= -8.2912 YZ= -0.7516 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 70.2870 YYY= 9.1225 ZZZ= 0.1818 XYY= 2.6738 XXY= 13.3631 XXZ= 12.8840 XZZ= -0.8771 YZZ= -0.0802 YYZ= -2.6127 XYZ= 2.2430 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1172.8140 YYYY= -206.5675 ZZZZ= -104.1751 XXXY= -25.3007 XXXZ= -123.7966 YYYX= 3.6694 YYYZ= 0.1608 ZZZX= -7.3593 ZZZY= -2.7865 XXYY= -206.1382 XXZZ= -235.2312 YYZZ= -56.0373 XXYZ= -18.5488 YYXZ= -7.3406 ZZXY= 1.8331 N-N= 3.585169436295D+02 E-N=-1.553953268391D+03 KE= 3.567688268884D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.390399 21.955497 2 O -14.304934 21.961276 3 O -14.302728 21.959887 4 O -10.236265 15.879890 5 O -10.209253 15.879621 6 O -10.197196 15.882132 7 O -10.193996 15.886139 8 O -10.177161 15.884689 9 O -1.007650 1.813139 10 O -0.871432 1.806916 11 O -0.863217 1.962225 12 O -0.762694 1.628132 13 O -0.706004 1.595915 14 O -0.615129 1.546806 15 O -0.608412 1.608884 16 O -0.566204 1.416655 17 O -0.538871 1.437467 18 O -0.487525 1.096262 19 O -0.447868 1.384049 20 O -0.435863 1.276231 21 O -0.432467 1.363398 22 O -0.412935 1.352698 23 O -0.392467 1.438842 24 O -0.387559 1.348189 25 O -0.354479 1.351087 26 O -0.330504 1.140443 27 O -0.272955 1.622031 28 O -0.263268 1.894131 29 O -0.232625 1.530727 30 O -0.211421 1.481058 31 V 0.033695 1.719221 32 V 0.068614 1.606507 33 V 0.073144 1.122878 34 V 0.091835 1.110515 35 V 0.127000 1.094319 36 V 0.139782 1.072460 37 V 0.148592 1.117996 38 V 0.156209 1.096269 39 V 0.166447 1.060837 40 V 0.190773 1.124393 41 V 0.199354 1.119020 42 V 0.231617 1.824110 43 V 0.253461 1.662444 44 V 0.267549 1.926306 45 V 0.270898 1.668877 46 V 0.280885 1.892174 47 V 0.326279 1.694989 48 V 0.388775 1.584855 49 V 0.455346 2.325129 50 V 0.520419 1.849030 51 V 0.533853 2.033837 52 V 0.548790 2.103209 53 V 0.561135 2.056991 54 V 0.574786 2.227208 55 V 0.577442 2.317678 56 V 0.606157 2.063531 57 V 0.618727 2.290930 58 V 0.622442 2.089302 59 V 0.653580 2.266388 60 V 0.677508 2.589968 61 V 0.700377 2.679950 62 V 0.728432 2.623919 63 V 0.745073 2.206419 64 V 0.753772 2.474927 65 V 0.771698 2.538042 66 V 0.788605 2.465765 67 V 0.806868 2.525141 68 V 0.821054 2.690822 69 V 0.831202 2.774199 70 V 0.854864 2.563781 71 V 0.871814 2.843288 72 V 0.881371 2.752115 73 V 0.904366 2.496457 74 V 0.913214 2.545823 75 V 0.930480 2.732354 76 V 0.934742 3.107553 77 V 0.939768 2.560844 78 V 0.964101 2.667657 79 V 0.989282 2.730090 80 V 1.021414 2.469957 81 V 1.052586 2.332583 82 V 1.160843 2.559213 83 V 1.171655 2.193997 84 V 1.249670 2.403433 85 V 1.284999 2.495559 86 V 1.348517 2.508476 87 V 1.362323 2.512028 88 V 1.373332 2.540588 89 V 1.392429 2.570414 90 V 1.434650 2.617100 91 V 1.461801 2.520031 92 V 1.483165 2.681123 93 V 1.547291 2.688189 94 V 1.560596 2.767762 95 V 1.595155 2.773121 96 V 1.646257 2.817263 97 V 1.724121 2.814053 98 V 1.792536 3.067362 99 V 1.858095 3.122817 100 V 1.873688 3.331987 101 V 1.927768 3.191412 102 V 1.952998 3.359752 103 V 1.977856 3.468511 104 V 2.019946 3.494640 105 V 2.032610 3.524274 106 V 2.068442 3.562007 107 V 2.076535 3.528354 108 V 2.084762 3.583117 109 V 2.178358 3.632919 110 V 2.205721 3.445151 111 V 2.231697 3.571982 112 V 2.265471 3.557670 113 V 2.287134 3.637125 114 V 2.318602 3.654945 115 V 2.327096 3.810167 116 V 2.368618 3.715290 117 V 2.388165 3.754696 118 V 2.435134 3.854580 119 V 2.486580 3.858054 120 V 2.538264 3.971307 121 V 2.594959 4.339367 122 V 2.601863 3.911235 123 V 2.619374 4.215376 124 V 2.695779 4.465378 125 V 2.735351 4.462343 126 V 2.770280 4.577656 127 V 2.812980 4.523264 128 V 3.012836 4.811965 129 V 3.053980 4.671150 130 V 3.126301 4.887552 131 V 3.796089 9.914882 132 V 3.891065 10.261657 133 V 4.054438 10.407321 134 V 4.143271 10.342060 135 V 4.222975 10.087209 136 V 4.271846 10.134382 137 V 4.441126 10.395559 138 V 4.557188 10.287184 Total kinetic energy from orbitals= 3.567688268884D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286678/Gau-22325.EIn" output file "/scratch/webmo-13362/286678/Gau-22325.EOu" message file "/scratch/webmo-13362/286678/Gau-22325.EMs" fchk file "/scratch/webmo-13362/286678/Gau-22325.EFC" mat. el file "/scratch/webmo-13362/286678/Gau-22325.EUF" Writing Wrt12E file "/scratch/webmo-13362/286678/Gau-22325.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 9591 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: C5H9N3 histamine NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.17712 2 C 1 s Val( 2s) 1.04722 -0.14637 3 C 1 s Ryd( 3s) 0.00097 1.46405 4 C 1 s Ryd( 4s) 0.00003 4.36098 5 C 1 px Val( 2p) 1.05576 -0.03546 6 C 1 px Ryd( 3p) 0.00189 0.62737 7 C 1 py Val( 2p) 1.21957 -0.07049 8 C 1 py Ryd( 3p) 0.00475 0.89349 9 C 1 pz Val( 2p) 1.16855 -0.06131 10 C 1 pz Ryd( 3p) 0.00107 0.68218 11 C 1 dxy Ryd( 3d) 0.00030 2.05948 12 C 1 dxz Ryd( 3d) 0.00070 2.10887 13 C 1 dyz Ryd( 3d) 0.00078 2.04784 14 C 1 dx2y2 Ryd( 3d) 0.00128 2.28700 15 C 1 dz2 Ryd( 3d) 0.00102 2.11992 16 C 2 s Cor( 1s) 1.99999 -10.19396 17 C 2 s Val( 2s) 1.02765 -0.14924 18 C 2 s Ryd( 3s) 0.00163 1.30356 19 C 2 s Ryd( 4s) 0.00006 4.32264 20 C 2 px Val( 2p) 0.86689 -0.01313 21 C 2 px Ryd( 3p) 0.00439 0.69312 22 C 2 py Val( 2p) 1.22136 -0.06506 23 C 2 py Ryd( 3p) 0.00263 0.75850 24 C 2 pz Val( 2p) 1.12164 -0.04921 25 C 2 pz Ryd( 3p) 0.00133 0.66893 26 C 2 dxy Ryd( 3d) 0.00073 1.99497 27 C 2 dxz Ryd( 3d) 0.00121 2.11282 28 C 2 dyz Ryd( 3d) 0.00088 2.05668 29 C 2 dx2y2 Ryd( 3d) 0.00169 2.27537 30 C 2 dz2 Ryd( 3d) 0.00114 2.10630 31 N 3 s Cor( 1s) 2.00000 -14.30270 32 N 3 s Val( 2s) 1.43771 -0.43761 33 N 3 s Ryd( 3s) 0.00029 1.55373 34 N 3 s Ryd( 4s) 0.00002 3.67301 35 N 3 px Val( 2p) 1.39336 -0.15521 36 N 3 px Ryd( 3p) 0.00341 0.80861 37 N 3 py Val( 2p) 1.42020 -0.16329 38 N 3 py Ryd( 3p) 0.00221 0.92523 39 N 3 pz Val( 2p) 1.62314 -0.18177 40 N 3 pz Ryd( 3p) 0.00373 0.87885 41 N 3 dxy Ryd( 3d) 0.00043 1.93724 42 N 3 dxz Ryd( 3d) 0.00119 1.96793 43 N 3 dyz Ryd( 3d) 0.00176 2.03210 44 N 3 dx2y2 Ryd( 3d) 0.00190 2.33286 45 N 3 dz2 Ryd( 3d) 0.00221 2.10572 46 H 4 s Val( 1s) 0.62859 0.15272 47 H 4 s Ryd( 2s) 0.00182 0.65458 48 H 5 s Val( 1s) 0.63165 0.14961 49 H 5 s Ryd( 2s) 0.00185 0.65442 50 H 6 s Val( 1s) 0.77629 0.11237 51 H 6 s Ryd( 2s) 0.00174 0.66372 52 H 7 s Val( 1s) 0.76126 0.12786 53 H 7 s Ryd( 2s) 0.00175 0.68553 54 C 8 s Cor( 1s) 2.00000 -10.19717 55 C 8 s Val( 2s) 0.86359 -0.05561 56 C 8 s Ryd( 3s) 0.00233 1.02929 57 C 8 s Ryd( 4s) 0.00012 4.26393 58 C 8 px Val( 2p) 1.04448 0.00860 59 C 8 px Ryd( 3p) 0.00540 1.11841 60 C 8 py Val( 2p) 0.91966 0.02261 61 C 8 py Ryd( 3p) 0.00763 0.88045 62 C 8 pz Val( 2p) 1.05041 -0.08095 63 C 8 pz Ryd( 3p) 0.00318 0.72836 64 C 8 dxy Ryd( 3d) 0.00130 2.45526 65 C 8 dxz Ryd( 3d) 0.00082 2.06161 66 C 8 dyz Ryd( 3d) 0.00100 2.03498 67 C 8 dx2y2 Ryd( 3d) 0.00131 2.42704 68 C 8 dz2 Ryd( 3d) 0.00066 2.24476 69 C 9 s Cor( 1s) 2.00000 -10.20922 70 C 9 s Val( 2s) 0.94580 -0.09825 71 C 9 s Ryd( 3s) 0.00133 0.92907 72 C 9 s Ryd( 4s) 0.00010 4.14645 73 C 9 px Val( 2p) 0.88304 -0.00350 74 C 9 px Ryd( 3p) 0.00512 0.60043 75 C 9 py Val( 2p) 1.16084 -0.02815 76 C 9 py Ryd( 3p) 0.00338 1.01930 77 C 9 pz Val( 2p) 1.09910 -0.10651 78 C 9 pz Ryd( 3p) 0.00264 0.59755 79 C 9 dxy Ryd( 3d) 0.00105 2.35736 80 C 9 dxz Ryd( 3d) 0.00087 2.02749 81 C 9 dyz Ryd( 3d) 0.00065 1.91976 82 C 9 dx2y2 Ryd( 3d) 0.00128 2.31562 83 C 9 dz2 Ryd( 3d) 0.00082 2.21295 84 N 10 s Cor( 1s) 2.00000 -14.39035 85 N 10 s Val( 2s) 1.26742 -0.43653 86 N 10 s Ryd( 3s) 0.00046 1.50056 87 N 10 s Ryd( 4s) 0.00004 3.77092 88 N 10 px Val( 2p) 1.39654 -0.24135 89 N 10 px Ryd( 3p) 0.00230 1.27719 90 N 10 py Val( 2p) 1.32579 -0.22325 91 N 10 py Ryd( 3p) 0.00218 1.00337 92 N 10 pz Val( 2p) 1.57302 -0.25986 93 N 10 pz Ryd( 3p) 0.00130 0.79071 94 N 10 dxy Ryd( 3d) 0.00099 2.31163 95 N 10 dxz Ryd( 3d) 0.00082 1.88163 96 N 10 dyz Ryd( 3d) 0.00090 1.89575 97 N 10 dx2y2 Ryd( 3d) 0.00109 2.32776 98 N 10 dz2 Ryd( 3d) 0.00116 2.11533 99 C 11 s Cor( 1s) 2.00000 -10.23624 100 C 11 s Val( 2s) 0.90213 -0.10262 101 C 11 s Ryd( 3s) 0.00231 0.91433 102 C 11 s Ryd( 4s) 0.00016 3.94673 103 C 11 px Val( 2p) 0.98266 -0.00129 104 C 11 px Ryd( 3p) 0.00822 0.76603 105 C 11 py Val( 2p) 0.90971 0.00717 106 C 11 py Ryd( 3p) 0.00681 0.75280 107 C 11 pz Val( 2p) 0.99994 -0.10718 108 C 11 pz Ryd( 3p) 0.00363 0.57565 109 C 11 dxy Ryd( 3d) 0.00236 2.37780 110 C 11 dxz Ryd( 3d) 0.00117 2.05817 111 C 11 dyz Ryd( 3d) 0.00102 1.95463 112 C 11 dx2y2 Ryd( 3d) 0.00143 2.37201 113 C 11 dz2 Ryd( 3d) 0.00090 2.22056 114 N 12 s Cor( 1s) 2.00000 -14.30490 115 N 12 s Val( 2s) 1.41020 -0.36519 116 N 12 s Ryd( 3s) 0.00061 1.80303 117 N 12 s Ryd( 4s) 0.00001 3.85062 118 N 12 px Val( 2p) 1.29580 -0.11673 119 N 12 px Ryd( 3p) 0.00307 1.04369 120 N 12 py Val( 2p) 1.52991 -0.15510 121 N 12 py Ryd( 3p) 0.00390 0.90465 122 N 12 pz Val( 2p) 1.24845 -0.14880 123 N 12 pz Ryd( 3p) 0.00061 0.85594 124 N 12 dxy Ryd( 3d) 0.00239 2.26049 125 N 12 dxz Ryd( 3d) 0.00151 2.02522 126 N 12 dyz Ryd( 3d) 0.00214 1.92562 127 N 12 dx2y2 Ryd( 3d) 0.00266 2.43045 128 N 12 dz2 Ryd( 3d) 0.00214 2.15180 129 H 13 s Val( 1s) 0.77832 0.08957 130 H 13 s Ryd( 2s) 0.00062 0.54528 131 H 14 s Val( 1s) 0.56503 0.13640 132 H 14 s Ryd( 2s) 0.00166 0.51924 133 H 15 s Val( 1s) 0.76446 0.09721 134 H 15 s Ryd( 2s) 0.00056 0.53612 135 H 16 s Val( 1s) 0.75563 0.10699 136 H 16 s Ryd( 2s) 0.00224 0.68353 137 H 17 s Val( 1s) 0.76855 0.09672 138 H 17 s Ryd( 2s) 0.00161 0.67726 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.50387 1.99999 4.49109 0.01278 6.50387 C 2 -0.25324 1.99999 4.23754 0.01570 6.25324 N 3 -0.89156 2.00000 5.87443 0.01714 7.89156 H 4 0.36959 0.00000 0.62859 0.00182 0.63041 H 5 0.36650 0.00000 0.63165 0.00185 0.63350 H 6 0.22197 0.00000 0.77629 0.00174 0.77803 H 7 0.23700 0.00000 0.76126 0.00175 0.76300 C 8 0.09813 2.00000 3.87814 0.02373 5.90187 C 9 -0.10599 2.00000 4.08878 0.01722 6.10599 N 10 -0.57401 2.00000 5.56277 0.01124 7.57401 C 11 0.17755 2.00000 3.79444 0.02802 5.82245 N 12 -0.50340 2.00000 5.48435 0.01905 7.50340 H 13 0.22106 0.00000 0.77832 0.00062 0.77894 H 14 0.43332 0.00000 0.56503 0.00166 0.56668 H 15 0.23498 0.00000 0.76446 0.00056 0.76502 H 16 0.24214 0.00000 0.75563 0.00224 0.75786 H 17 0.22984 0.00000 0.76855 0.00161 0.77016 ==================================================================== * Total * 0.00000 15.99997 43.84132 0.15871 60.00000 Natural Population --------------------------------------------------------- Core 15.99997 ( 99.9998% of 16) Valence 43.84132 ( 99.6394% of 44) Natural Minimal Basis 59.84129 ( 99.7355% of 60) Natural Rydberg Basis 0.15871 ( 0.2645% of 60) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.05)2p( 3.44)3p( 0.01) C 2 [core]2s( 1.03)2p( 3.21)3p( 0.01)3d( 0.01) N 3 [core]2s( 1.44)2p( 4.44)3p( 0.01)3d( 0.01) H 4 1s( 0.63) H 5 1s( 0.63) H 6 1s( 0.78) H 7 1s( 0.76) C 8 [core]2s( 0.86)2p( 3.01)3p( 0.02)3d( 0.01) C 9 [core]2s( 0.95)2p( 3.14)3p( 0.01) N 10 [core]2s( 1.27)2p( 4.30)3p( 0.01) C 11 [core]2s( 0.90)2p( 2.89)3p( 0.02)3d( 0.01) N 12 [core]2s( 1.41)2p( 4.07)3p( 0.01)3d( 0.01) H 13 1s( 0.78) H 14 1s( 0.57) H 15 1s( 0.76) H 16 1s( 0.76) H 17 1s( 0.77) 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 57.88476 2.11524 8 18 0 4 2 2 2 2 1.88 57.88476 2.11524 8 18 0 4 2 2 3 2 1.87 58.42440 1.57560 8 19 0 3 1 2 4 2 1.85 58.62401 1.37599 8 19 0 3 1 2 5 2 1.73 58.62401 1.37599 8 19 0 3 1 2 6 2 1.69 58.62401 1.37599 8 19 0 3 1 2 7 2 1.66 58.62401 1.37599 8 19 0 3 1 2 8 2 1.58 58.92892 1.07108 8 19 0 3 0 2 9 2 1.46 58.92892 1.07108 8 19 0 3 0 2 10 2 1.45 58.92892 1.07108 8 19 0 3 0 2 11 2 1.44 58.37503 1.62497 8 18 0 4 0 3 12 2 1.41 58.37503 1.62497 8 18 0 4 0 3 13 2 1.58 58.92892 1.07108 8 19 0 3 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 15.99997 (100.000% of 16) Valence Lewis 42.92895 ( 97.566% of 44) ================== ============================= Total Lewis 58.92892 ( 98.215% of 60) ----------------------------------------------------- Valence non-Lewis 0.98215 ( 1.637% of 60) Rydberg non-Lewis 0.08893 ( 0.148% of 60) ================== ============================= Total non-Lewis 1.07108 ( 1.785% of 60) ------------------------------------------------------- (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. (2.00000) CR ( 1) N 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) 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 5. (2.00000) CR ( 1) C 9 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) N 10 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 11 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) N 12 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. (1.95760) LP ( 1) N 3 s( 21.35%)p 3.68( 78.56%)d 0.00( 0.10%) 0.0000 0.4620 0.0037 -0.0006 -0.4892 0.0210 -0.3157 0.0142 -0.6670 0.0301 -0.0105 -0.0219 -0.0148 -0.0053 -0.0110 10. (1.58547) LP ( 1) N 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0064 0.0000 0.0000 -0.2387 0.0023 -0.0922 0.0009 -0.9666 0.0093 0.0026 0.0083 0.0067 0.0016 -0.0055 11. (1.92383) LP ( 1) N 12 s( 34.06%)p 1.93( 65.81%)d 0.00( 0.13%) 0.0000 0.5835 0.0104 0.0003 -0.3832 0.0103 -0.6952 0.0193 0.1659 -0.0039 -0.0268 0.0059 0.0111 0.0154 0.0144 12. (1.98077) BD ( 1) C 1- C 2 ( 51.67%) 0.7188* C 1 s( 27.04%)p 2.70( 72.92%)d 0.00( 0.04%) 0.0000 0.5199 -0.0074 -0.0015 -0.5073 -0.0129 -0.3094 0.0044 -0.6131 0.0005 0.0071 0.0144 0.0099 0.0034 0.0064 ( 48.33%) 0.6952* C 2 s( 28.18%)p 2.55( 71.77%)d 0.00( 0.06%) 0.0000 0.5308 -0.0027 -0.0021 0.4786 0.0013 0.3205 0.0001 0.6212 0.0014 0.0091 0.0179 0.0103 0.0029 0.0066 13. (1.97955) BD ( 1) C 1- C 8 ( 49.71%) 0.7050* C 1 s( 28.03%)p 2.57( 71.91%)d 0.00( 0.06%) 0.0000 0.5292 -0.0151 -0.0008 0.8222 0.0108 -0.1018 0.0012 -0.1804 0.0089 -0.0050 -0.0094 0.0012 0.0196 -0.0101 ( 50.29%) 0.7092* C 8 s( 35.60%)p 1.81( 64.36%)d 0.00( 0.04%) 0.0000 0.5966 0.0071 -0.0003 -0.7757 0.0209 0.1010 -0.0038 0.1765 0.0058 -0.0033 -0.0064 0.0006 0.0156 -0.0093 14. (1.97491) BD ( 1) C 1- H 16 ( 62.25%) 0.7890* C 1 s( 22.46%)p 3.45( 77.45%)d 0.00( 0.08%) 0.0000 0.4739 0.0086 0.0011 -0.1877 0.0014 -0.4021 0.0179 0.7598 0.0012 0.0038 -0.0077 -0.0205 -0.0041 0.0174 ( 37.75%) 0.6144* H 16 s(100.00%) 1.0000 0.0036 15. (1.98017) BD ( 1) C 1- H 17 ( 61.54%) 0.7845* C 1 s( 22.49%)p 3.44( 77.43%)d 0.00( 0.08%) 0.0000 0.4741 0.0079 0.0012 -0.1739 -0.0033 0.8548 -0.0108 0.1142 0.0146 -0.0077 -0.0011 0.0059 -0.0231 -0.0148 ( 38.46%) 0.6202* H 17 s(100.00%) 1.0000 0.0018 16. (1.99434) BD ( 1) C 2- N 3 ( 40.41%) 0.6357* C 2 s( 24.08%)p 3.15( 75.80%)d 0.00( 0.11%) 0.0000 0.4895 -0.0348 -0.0003 -0.8442 -0.0413 0.0701 -0.0067 0.1964 -0.0114 -0.0047 -0.0130 0.0010 0.0273 -0.0144 ( 59.59%) 0.7720* N 3 s( 32.01%)p 2.12( 67.88%)d 0.00( 0.10%) 0.0000 0.5658 -0.0003 -0.0024 0.8038 0.0087 -0.0563 -0.0053 -0.1712 -0.0122 0.0019 0.0014 -0.0063 0.0240 -0.0202 17. (1.98146) BD ( 1) C 2- H 6 ( 61.35%) 0.7833* C 2 s( 23.72%)p 3.21( 76.18%)d 0.00( 0.09%) 0.0000 0.4869 0.0121 0.0012 0.1437 -0.0097 0.4276 -0.0197 -0.7469 0.0028 0.0043 -0.0076 -0.0223 -0.0070 0.0178 ( 38.65%) 0.6217* H 6 s(100.00%) 1.0000 0.0035 18. (1.98065) BD ( 1) C 2- H 7 ( 62.07%) 0.7879* C 2 s( 24.07%)p 3.15( 75.84%)d 0.00( 0.09%) 0.0000 0.4904 0.0126 0.0011 0.1846 -0.0096 -0.8413 0.0148 -0.1268 -0.0123 -0.0109 -0.0016 0.0062 -0.0240 -0.0136 ( 37.93%) 0.6158* H 7 s(100.00%) 1.0000 0.0036 19. (1.99068) BD ( 1) N 3- H 4 ( 68.71%) 0.8289* N 3 s( 23.33%)p 3.28( 76.52%)d 0.01( 0.15%) 0.0000 0.4830 -0.0026 0.0016 -0.2195 -0.0277 -0.4577 -0.0165 0.7116 0.0089 -0.0056 -0.0053 -0.0227 -0.0037 0.0299 ( 31.29%) 0.5593* H 4 s(100.00%) 1.0000 -0.0036 20. (1.99110) BD ( 1) N 3- H 5 ( 68.57%) 0.8281* N 3 s( 23.24%)p 3.30( 76.62%)d 0.01( 0.15%) 0.0000 0.4820 -0.0029 0.0015 -0.2532 -0.0288 0.8275 0.0165 0.1273 -0.0060 -0.0025 -0.0084 0.0204 -0.0287 -0.0131 ( 31.43%) 0.5606* H 5 s(100.00%) 1.0000 -0.0037 21. (1.98308) BD ( 1) C 8- C 9 ( 49.64%) 0.7045* C 8 s( 35.84%)p 1.79( 64.09%)d 0.00( 0.06%) 0.0000 0.5987 -0.0016 -0.0002 0.4961 -0.0105 0.5999 0.0244 -0.1852 -0.0008 0.0195 -0.0082 -0.0076 0.0008 -0.0112 ( 50.36%) 0.7097* C 9 s( 38.41%)p 1.60( 61.52%)d 0.00( 0.07%) 0.0000 0.6197 0.0037 -0.0041 -0.5975 -0.0206 -0.4668 0.0191 0.1987 0.0046 0.0197 -0.0071 -0.0080 -0.0051 -0.0133 22. (1.85017) BD ( 2) C 8- C 9 ( 48.04%) 0.6931* C 8 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 0.0069 -0.0052 0.0002 0.2372 -0.0093 0.0952 -0.0036 0.9662 -0.0186 0.0053 0.0192 0.0118 0.0035 -0.0115 ( 51.96%) 0.7208* C 9 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0018 -0.0009 0.0001 0.2442 -0.0076 0.0955 -0.0029 0.9643 -0.0263 -0.0062 -0.0083 -0.0207 0.0000 0.0078 23. (1.97548) BD ( 1) C 8- N 12 ( 41.31%) 0.6427* C 8 s( 28.48%)p 2.51( 71.42%)d 0.00( 0.10%) 0.0000 0.5335 -0.0109 0.0012 0.3073 -0.0231 -0.7854 -0.0477 -0.0020 0.0124 -0.0203 -0.0027 0.0009 -0.0155 -0.0191 ( 58.69%) 0.7661* N 12 s( 31.68%)p 2.15( 68.14%)d 0.01( 0.18%) 0.0000 0.5628 -0.0026 -0.0005 -0.4188 -0.0215 0.7101 -0.0062 0.0345 0.0070 -0.0121 -0.0017 -0.0047 -0.0323 -0.0250 24. (1.98557) BD ( 1) C 9- N 10 ( 36.86%) 0.6072* C 9 s( 26.66%)p 2.75( 73.20%)d 0.01( 0.14%) 0.0000 0.5156 -0.0272 -0.0015 0.7589 0.0640 -0.3566 0.0120 -0.1559 -0.0179 -0.0254 -0.0104 0.0041 0.0145 -0.0199 ( 63.14%) 0.7946* N 10 s( 34.90%)p 1.86( 65.02%)d 0.00( 0.07%) 0.0000 0.5908 0.0014 0.0017 -0.6220 0.0141 0.5002 0.0279 0.1099 -0.0062 -0.0149 -0.0097 0.0015 0.0096 -0.0183 25. (1.98626) BD ( 1) C 9- H 15 ( 61.92%) 0.7869* C 9 s( 34.87%)p 1.87( 65.06%)d 0.00( 0.07%) 0.0000 0.5904 0.0081 0.0043 -0.0373 -0.0018 0.8027 -0.0110 -0.0689 0.0015 0.0009 -0.0003 -0.0045 -0.0222 -0.0130 ( 38.08%) 0.6171* H 15 s(100.00%) 1.0000 0.0020 26. (1.99136) BD ( 1) N 10- C 11 ( 63.69%) 0.7981* N 10 s( 35.19%)p 1.84( 64.73%)d 0.00( 0.08%) 0.0000 0.5932 0.0009 0.0019 -0.0598 0.0280 -0.7962 -0.0100 0.0946 -0.0061 0.0091 -0.0050 -0.0075 -0.0174 -0.0183 ( 36.31%) 0.6025* C 11 s( 29.92%)p 2.34( 69.93%)d 0.00( 0.14%) 0.0000 0.5468 -0.0168 0.0012 0.2196 0.0537 0.7929 0.0340 -0.1343 -0.0170 0.0149 -0.0029 -0.0098 -0.0279 -0.0182 27. (1.99193) BD ( 1) N 10- H 14 ( 72.23%) 0.8499* N 10 s( 29.72%)p 2.36( 70.21%)d 0.00( 0.07%) 0.0000 0.5451 -0.0049 -0.0032 0.7427 -0.0004 0.3256 -0.0001 -0.2108 -0.0001 0.0144 -0.0111 -0.0047 0.0136 -0.0135 ( 27.77%) 0.5269* H 14 s(100.00%) 1.0000 -0.0063 28. (1.98485) BD ( 1) C 11- N 12 ( 41.16%) 0.6416* C 11 s( 34.77%)p 1.87( 65.12%)d 0.00( 0.11%) 0.0000 0.5893 -0.0189 -0.0017 -0.7612 -0.0299 -0.1555 -0.0569 0.2083 0.0133 0.0045 -0.0142 -0.0014 0.0259 -0.0143 ( 58.84%) 0.7671* N 12 s( 34.22%)p 1.92( 65.56%)d 0.01( 0.22%) 0.0000 0.5848 -0.0154 0.0002 0.7839 0.0205 0.0095 -0.0318 -0.1988 -0.0028 0.0220 -0.0203 -0.0072 0.0268 -0.0224 29. (1.87375) BD ( 2) C 11- N 12 ( 42.54%) 0.6522* C 11 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0011 -0.0001 0.0000 -0.2433 0.0071 -0.0966 0.0028 -0.9641 0.0277 0.0021 0.0296 -0.0050 0.0085 -0.0132 ( 57.46%) 0.7581* N 12 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 -0.0003 0.0007 -0.0001 -0.2431 -0.0017 -0.0963 -0.0011 -0.9639 -0.0090 -0.0119 -0.0292 -0.0334 -0.0047 0.0201 30. (1.98598) BD ( 1) C 11- H 13 ( 61.42%) 0.7837* C 11 s( 35.32%)p 1.83( 64.61%)d 0.00( 0.08%) 0.0000 0.5939 0.0207 0.0010 0.5552 -0.0267 -0.5748 0.0071 -0.0818 0.0060 -0.0240 -0.0033 0.0040 0.0019 -0.0120 ( 38.58%) 0.6211* H 13 s(100.00%) 1.0000 0.0028 ---------------- non-Lewis ---------------------------------------------------- 31. (0.03587) BD*( 1) C 1- C 2 ( 48.33%) 0.6952* C 1 s( 27.04%)p 2.70( 72.92%)d 0.00( 0.04%) 0.0000 -0.5199 0.0074 0.0015 0.5073 0.0129 0.3094 -0.0044 0.6131 -0.0005 -0.0071 -0.0144 -0.0099 -0.0034 -0.0064 ( 51.67%) -0.7188* C 2 s( 28.18%)p 2.55( 71.77%)d 0.00( 0.06%) 0.0000 -0.5308 0.0027 0.0021 -0.4786 -0.0013 -0.3205 -0.0001 -0.6212 -0.0014 -0.0091 -0.0179 -0.0103 -0.0029 -0.0066 32. (0.02478) BD*( 1) C 1- C 8 ( 50.29%) 0.7092* C 1 s( 28.03%)p 2.57( 71.91%)d 0.00( 0.06%) 0.0000 -0.5292 0.0151 0.0008 -0.8222 -0.0108 0.1018 -0.0012 0.1804 -0.0089 0.0050 0.0094 -0.0012 -0.0196 0.0101 ( 49.71%) -0.7050* C 8 s( 35.60%)p 1.81( 64.36%)d 0.00( 0.04%) 0.0000 -0.5966 -0.0071 0.0003 0.7757 -0.0209 -0.1010 0.0038 -0.1765 -0.0058 0.0033 0.0064 -0.0006 -0.0156 0.0093 33. (0.01617) BD*( 1) C 1- H 16 ( 37.75%) 0.6144* C 1 s( 22.46%)p 3.45( 77.45%)d 0.00( 0.08%) 0.0000 -0.4739 -0.0086 -0.0011 0.1877 -0.0014 0.4021 -0.0179 -0.7598 -0.0012 -0.0038 0.0077 0.0205 0.0041 -0.0174 ( 62.25%) -0.7890* H 16 s(100.00%) -1.0000 -0.0036 34. (0.01125) BD*( 1) C 1- H 17 ( 38.46%) 0.6202* C 1 s( 22.49%)p 3.44( 77.43%)d 0.00( 0.08%) 0.0000 -0.4741 -0.0079 -0.0012 0.1739 0.0033 -0.8548 0.0108 -0.1142 -0.0146 0.0077 0.0011 -0.0059 0.0231 0.0148 ( 61.54%) -0.7845* H 17 s(100.00%) -1.0000 -0.0018 35. (0.00847) BD*( 1) C 2- N 3 ( 59.59%) 0.7720* C 2 s( 24.08%)p 3.15( 75.80%)d 0.00( 0.11%) 0.0000 0.4895 -0.0348 -0.0003 -0.8442 -0.0413 0.0701 -0.0067 0.1964 -0.0114 -0.0047 -0.0130 0.0010 0.0273 -0.0144 ( 40.41%) -0.6357* N 3 s( 32.01%)p 2.12( 67.88%)d 0.00( 0.10%) 0.0000 0.5658 -0.0003 -0.0024 0.8038 0.0087 -0.0563 -0.0053 -0.1712 -0.0122 0.0019 0.0014 -0.0063 0.0240 -0.0202 36. (0.01709) BD*( 1) C 2- H 6 ( 38.65%) 0.6217* C 2 s( 23.72%)p 3.21( 76.18%)d 0.00( 0.09%) 0.0000 -0.4869 -0.0121 -0.0012 -0.1437 0.0097 -0.4276 0.0197 0.7469 -0.0028 -0.0043 0.0076 0.0223 0.0070 -0.0178 ( 61.35%) -0.7833* H 6 s(100.00%) -1.0000 -0.0035 37. (0.01624) BD*( 1) C 2- H 7 ( 37.93%) 0.6158* C 2 s( 24.07%)p 3.15( 75.84%)d 0.00( 0.09%) 0.0000 -0.4904 -0.0126 -0.0011 -0.1846 0.0096 0.8413 -0.0148 0.1268 0.0123 0.0109 0.0016 -0.0062 0.0240 0.0136 ( 62.07%) -0.7879* H 7 s(100.00%) -1.0000 -0.0036 38. (0.00841) BD*( 1) N 3- H 4 ( 31.29%) 0.5593* N 3 s( 23.33%)p 3.28( 76.52%)d 0.01( 0.15%) 0.0000 -0.4830 0.0026 -0.0016 0.2195 0.0277 0.4577 0.0165 -0.7116 -0.0089 0.0056 0.0053 0.0227 0.0037 -0.0299 ( 68.71%) -0.8289* H 4 s(100.00%) -1.0000 0.0036 39. (0.00858) BD*( 1) N 3- H 5 ( 31.43%) 0.5606* N 3 s( 23.24%)p 3.30( 76.62%)d 0.01( 0.15%) 0.0000 -0.4820 0.0029 -0.0015 0.2532 0.0288 -0.8275 -0.0165 -0.1273 0.0060 0.0025 0.0084 -0.0204 0.0287 0.0131 ( 68.57%) -0.8281* H 5 s(100.00%) -1.0000 0.0037 40. (0.02558) BD*( 1) C 8- C 9 ( 50.36%) 0.7097* C 8 s( 35.84%)p 1.79( 64.09%)d 0.00( 0.06%) 0.0000 -0.5987 0.0016 0.0002 -0.4961 0.0105 -0.5999 -0.0244 0.1852 0.0008 -0.0195 0.0082 0.0076 -0.0008 0.0112 ( 49.64%) -0.7045* C 9 s( 38.41%)p 1.60( 61.52%)d 0.00( 0.07%) 0.0000 -0.6197 -0.0037 0.0041 0.5975 0.0206 0.4668 -0.0191 -0.1987 -0.0046 -0.0197 0.0071 0.0080 0.0051 0.0133 41. (0.31124) BD*( 2) C 8- C 9 ( 51.96%) 0.7208* C 8 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 0.0069 -0.0052 0.0002 0.2372 -0.0093 0.0952 -0.0036 0.9662 -0.0186 0.0053 0.0192 0.0118 0.0035 -0.0115 ( 48.04%) -0.6931* C 9 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0018 -0.0009 0.0001 0.2442 -0.0076 0.0955 -0.0029 0.9643 -0.0263 -0.0062 -0.0083 -0.0207 0.0000 0.0078 42. (0.02090) BD*( 1) C 8- N 12 ( 58.69%) 0.7661* C 8 s( 28.48%)p 2.51( 71.42%)d 0.00( 0.10%) 0.0000 0.5335 -0.0109 0.0012 0.3073 -0.0231 -0.7854 -0.0477 -0.0020 0.0124 -0.0203 -0.0027 0.0009 -0.0155 -0.0191 ( 41.31%) -0.6427* N 12 s( 31.68%)p 2.15( 68.14%)d 0.01( 0.18%) 0.0000 0.5628 -0.0026 -0.0005 -0.4188 -0.0215 0.7101 -0.0062 0.0345 0.0070 -0.0121 -0.0017 -0.0047 -0.0323 -0.0250 43. (0.01305) BD*( 1) C 9- N 10 ( 63.14%) 0.7946* C 9 s( 26.66%)p 2.75( 73.20%)d 0.01( 0.14%) 0.0000 0.5156 -0.0272 -0.0015 0.7589 0.0640 -0.3566 0.0120 -0.1559 -0.0179 -0.0254 -0.0104 0.0041 0.0145 -0.0199 ( 36.86%) -0.6072* N 10 s( 34.90%)p 1.86( 65.02%)d 0.00( 0.07%) 0.0000 0.5908 0.0014 0.0017 -0.6220 0.0141 0.5002 0.0279 0.1099 -0.0062 -0.0149 -0.0097 0.0015 0.0096 -0.0183 44. (0.01296) BD*( 1) C 9- H 15 ( 38.08%) 0.6171* C 9 s( 34.87%)p 1.87( 65.06%)d 0.00( 0.07%) 0.0000 -0.5904 -0.0081 -0.0043 0.0373 0.0018 -0.8027 0.0110 0.0689 -0.0015 -0.0009 0.0003 0.0045 0.0222 0.0130 ( 61.92%) -0.7869* H 15 s(100.00%) -1.0000 -0.0020 45. (0.03498) BD*( 1) N 10- C 11 ( 36.31%) 0.6025* N 10 s( 35.19%)p 1.84( 64.73%)d 0.00( 0.08%) 0.0000 -0.5932 -0.0009 -0.0019 0.0598 -0.0280 0.7962 0.0100 -0.0946 0.0061 -0.0091 0.0050 0.0075 0.0174 0.0183 ( 63.69%) -0.7981* C 11 s( 29.92%)p 2.34( 69.93%)d 0.00( 0.14%) 0.0000 -0.5468 0.0168 -0.0012 -0.2196 -0.0537 -0.7929 -0.0340 0.1343 0.0170 -0.0149 0.0029 0.0098 0.0279 0.0182 46. (0.01647) BD*( 1) N 10- H 14 ( 27.77%) 0.5269* N 10 s( 29.72%)p 2.36( 70.21%)d 0.00( 0.07%) 0.0000 -0.5451 0.0049 0.0032 -0.7427 0.0004 -0.3256 0.0001 0.2108 0.0001 -0.0144 0.0111 0.0047 -0.0136 0.0135 ( 72.23%) -0.8499* H 14 s(100.00%) -1.0000 0.0063 47. (0.00750) BD*( 1) C 11- N 12 ( 58.84%) 0.7671* C 11 s( 34.77%)p 1.87( 65.12%)d 0.00( 0.11%) 0.0000 0.5893 -0.0189 -0.0017 -0.7612 -0.0299 -0.1555 -0.0569 0.2083 0.0133 0.0045 -0.0142 -0.0014 0.0259 -0.0143 ( 41.16%) -0.6416* N 12 s( 34.22%)p 1.92( 65.56%)d 0.01( 0.22%) 0.0000 0.5848 -0.0154 0.0002 0.7839 0.0205 0.0095 -0.0318 -0.1988 -0.0028 0.0220 -0.0203 -0.0072 0.0268 -0.0224 48. (0.37292) BD*( 2) C 11- N 12 ( 57.46%) 0.7581* C 11 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0011 -0.0001 0.0000 -0.2433 0.0071 -0.0966 0.0028 -0.9641 0.0277 0.0021 0.0296 -0.0050 0.0085 -0.0132 ( 42.54%) -0.6522* N 12 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 -0.0003 0.0007 -0.0001 -0.2431 -0.0017 -0.0963 -0.0011 -0.9639 -0.0090 -0.0119 -0.0292 -0.0334 -0.0047 0.0201 49. (0.01968) BD*( 1) C 11- H 13 ( 38.58%) 0.6211* C 11 s( 35.32%)p 1.83( 64.61%)d 0.00( 0.08%) 0.0000 -0.5939 -0.0207 -0.0010 -0.5552 0.0267 0.5748 -0.0071 0.0818 -0.0060 0.0240 0.0033 -0.0040 -0.0019 0.0120 ( 61.42%) -0.7837* H 13 s(100.00%) -1.0000 -0.0028 50. (0.00472) RY ( 1) C 1 s( 0.05%)p99.99( 95.91%)d81.50( 4.04%) 0.0000 -0.0032 0.0213 0.0056 0.0040 -0.0097 0.0254 0.9547 -0.0117 -0.2164 0.0851 -0.0137 -0.1124 0.0841 0.1151 51. (0.00191) RY ( 2) C 1 s( 1.00%)p94.70( 94.24%)d 4.79( 4.77%) 0.0000 -0.0064 0.0995 -0.0027 0.0123 -0.8841 -0.0040 0.0862 0.0081 0.3913 0.0143 0.1483 0.0200 0.1033 -0.1201 52. (0.00082) RY ( 3) C 1 s( 62.14%)p 0.06( 3.74%)d 0.55( 34.12%) 0.0000 0.0044 0.7869 -0.0473 0.0151 -0.1194 -0.0058 -0.0586 -0.0206 -0.1379 -0.1066 -0.3765 0.0378 -0.2682 0.3387 53. (0.00040) RY ( 4) C 1 s( 1.39%)p42.90( 59.83%)d27.80( 38.77%) 0.0000 -0.0085 0.1157 0.0223 0.0028 0.3105 -0.0161 0.2154 -0.0031 0.6747 0.3123 -0.0229 0.3068 -0.4200 -0.1384 54. (0.00026) RY ( 5) C 1 s( 19.85%)p 0.17( 3.47%)d 3.86( 76.68%) 0.0000 0.0047 0.4362 -0.0906 0.0123 0.1742 0.0019 -0.0184 0.0069 -0.0616 0.0044 0.8583 0.0885 0.1367 0.0607 55. (0.00017) RY ( 6) C 1 s( 5.99%)p 2.31( 13.87%)d13.38( 80.14%) 0.0000 0.0059 0.2310 -0.0805 -0.0048 -0.0471 -0.0040 -0.0530 0.0105 -0.3654 0.5395 -0.1687 0.2804 0.2217 -0.5951 56. (0.00008) RY ( 7) C 1 s( 8.38%)p 2.95( 24.71%)d 7.99( 66.91%) 57. (0.00002) RY ( 8) C 1 s( 81.40%)p 0.01( 1.09%)d 0.22( 17.51%) 58. (0.00001) RY ( 9) C 1 s( 2.31%)p 0.90( 2.08%)d41.31( 95.61%) 59. (0.00001) RY (10) C 1 s( 17.47%)p 0.08( 1.35%)d 4.65( 81.18%) 60. (0.00344) RY ( 1) C 2 s( 1.06%)p75.28( 79.75%)d18.12( 19.19%) 0.0000 -0.0272 0.0731 -0.0671 0.0279 -0.8668 0.0026 -0.1654 0.0131 -0.1332 -0.1505 -0.3358 0.0130 -0.1586 0.1767 61. (0.00278) RY ( 2) C 2 s( 0.01%)p 1.00( 83.80%)d 0.19( 16.20%) 0.0000 0.0022 -0.0019 0.0071 -0.0018 0.0851 -0.0347 -0.8013 0.0152 0.4327 0.1995 -0.0415 -0.2203 0.1390 0.2293 62. (0.00106) RY ( 3) C 2 s( 15.90%)p 3.00( 47.63%)d 2.29( 36.47%) 0.0000 0.0138 0.3960 0.0447 -0.0361 0.1272 0.0096 0.3047 0.0179 0.6046 -0.1538 -0.2026 0.0335 -0.4640 0.2892 63. (0.00063) RY ( 4) C 2 s( 7.97%)p 3.57( 28.47%)d 7.98( 63.56%) 0.0000 -0.0054 0.2751 -0.0627 -0.0086 -0.4153 -0.0048 0.1461 -0.0113 0.3011 0.2731 0.7258 0.0583 0.1680 -0.0515 64. (0.00030) RY ( 5) C 2 s( 1.21%)p 1.52( 1.84%)d80.40( 96.96%) 0.0000 0.0004 0.1079 -0.0202 -0.0064 -0.0059 -0.0002 0.0983 0.0021 -0.0930 0.8946 -0.3399 0.1093 -0.1744 -0.1068 65. (0.00021) RY ( 6) C 2 s( 56.19%)p 0.66( 37.16%)d 0.12( 6.65%) 0.0000 0.0048 0.7256 -0.1881 -0.0323 0.2084 0.0073 -0.2895 0.0152 -0.4930 -0.0761 0.1530 0.0787 -0.1400 0.1073 66. (0.00008) RY ( 7) C 2 s( 32.91%)p 0.19( 6.39%)d 1.84( 60.69%) 67. (0.00001) RY ( 8) C 2 s( 38.53%)p 0.20( 7.63%)d 1.40( 53.83%) 68. (0.00000) RY ( 9) C 2 s( 43.35%)p 0.11( 4.67%)d 1.20( 51.98%) 69. (0.00000) RY (10) C 2 s( 2.83%)p 1.08( 3.06%)d33.27( 94.11%) 70. (0.00227) RY ( 1) N 3 s( 3.28%)p27.59( 90.52%)d 1.89( 6.20%) 0.0000 0.0002 0.1808 0.0104 0.0136 0.3536 0.0146 0.3819 0.0321 0.7956 0.1006 0.1981 -0.0106 0.0854 -0.0722 71. (0.00099) RY ( 2) N 3 s( 0.01%)p99.99( 77.33%)d99.99( 22.66%) 0.0000 0.0001 0.0097 0.0025 0.0001 -0.0273 -0.0102 0.7960 0.0040 -0.3725 0.3547 -0.1586 -0.1801 0.0893 0.1877 72. (0.00020) RY ( 3) N 3 s( 85.93%)p 0.07( 6.25%)d 0.09( 7.82%) 0.0000 0.0017 0.9255 0.0527 -0.0126 -0.1705 -0.0001 -0.0873 -0.0012 -0.1602 0.0446 0.1016 -0.0406 0.2012 -0.1543 73. (0.00004) RY ( 4) N 3 s( 9.45%)p 8.53( 80.63%)d 1.05( 9.92%) 74. (0.00001) RY ( 5) N 3 s( 0.10%)p99.99( 12.96%)d99.99( 86.93%) 75. (0.00000) RY ( 6) N 3 s( 2.95%)p 2.23( 6.56%)d30.71( 90.49%) 76. (0.00000) RY ( 7) N 3 s( 29.19%)p 0.05( 1.35%)d 2.38( 69.46%) 77. (0.00000) RY ( 8) N 3 s( 3.40%)p 2.82( 9.60%)d25.55( 86.99%) 78. (0.00000) RY ( 9) N 3 s( 25.29%)p 0.03( 0.83%)d 2.92( 73.88%) 79. (0.00000) RY (10) N 3 s( 40.47%)p 0.36( 14.39%)d 1.12( 45.14%) 80. (0.00182) RY ( 1) H 4 s(100.00%) 0.0036 1.0000 81. (0.00186) RY ( 1) H 5 s(100.00%) 0.0037 1.0000 82. (0.00175) RY ( 1) H 6 s(100.00%) -0.0035 1.0000 83. (0.00176) RY ( 1) H 7 s(100.00%) -0.0036 1.0000 84. (0.00652) RY ( 1) C 8 s( 20.34%)p 3.24( 65.97%)d 0.67( 13.68%) 0.0000 0.0109 0.4481 0.0502 -0.0093 -0.2784 -0.0376 0.7604 0.0096 0.0486 0.1284 0.0731 -0.0577 -0.3323 0.0350 85. (0.00534) RY ( 2) C 8 s( 4.46%)p20.93( 93.29%)d 0.50( 2.25%) 0.0000 -0.0116 0.2024 -0.0589 -0.0248 -0.8176 0.0346 -0.4895 -0.0035 0.1514 0.0979 0.0462 -0.0328 -0.0978 0.0115 86. (0.00310) RY ( 3) C 8 s( 4.95%)p17.76( 87.95%)d 1.43( 7.10%) 0.0000 -0.0076 0.2195 -0.0355 0.0171 0.2555 0.0089 -0.0745 0.0227 0.8987 -0.0436 -0.2232 -0.0944 -0.0026 0.1020 87. (0.00109) RY ( 4) C 8 s( 1.48%)p 0.51( 0.76%)d66.17( 97.76%) 0.0000 -0.0002 0.1202 -0.0182 0.0009 0.0638 -0.0006 -0.0496 -0.0090 0.0312 0.2654 -0.1543 0.9283 -0.1067 -0.1016 88. (0.00094) RY ( 5) C 8 s( 33.74%)p 0.86( 29.04%)d 1.10( 37.22%) 0.0000 0.0046 0.5807 -0.0141 0.0123 0.3504 -0.0139 -0.3040 -0.0007 -0.2736 0.5471 0.0209 -0.2450 0.0231 0.1092 89. (0.00035) RY ( 6) C 8 s( 38.36%)p 0.05( 1.75%)d 1.56( 59.89%) 0.0000 -0.0013 0.5702 -0.2418 0.0149 0.0424 0.0101 -0.0365 -0.0084 -0.1182 -0.6332 0.1505 0.1427 0.3361 -0.2048 90. (0.00026) RY ( 7) C 8 s( 1.05%)p 7.74( 8.11%)d86.67( 90.84%) 0.0000 0.0019 0.1022 0.0065 0.0028 -0.0371 0.0078 -0.0564 0.0162 -0.2760 -0.3017 -0.7923 -0.0388 -0.2466 0.3570 91. (0.00015) RY ( 8) C 8 s( 5.06%)p 2.44( 12.34%)d16.31( 82.60%) 0.0000 -0.0045 0.0486 0.2196 -0.0061 0.2261 0.0317 -0.2664 -0.0039 -0.0152 -0.2817 0.2554 -0.0269 -0.7820 -0.2629 92. (0.00005) RY ( 9) C 8 s( 90.52%)p 0.01( 0.46%)d 0.10( 9.02%) 93. (0.00001) RY (10) C 8 s( 0.12%)p 4.57( 0.53%)d99.99( 99.35%) 94. (0.00377) RY ( 1) C 9 s( 3.14%)p26.50( 83.30%)d 4.31( 13.56%) 0.0000 -0.0122 0.1767 0.0068 -0.0210 0.3459 0.0291 0.8213 0.0023 -0.1934 0.0965 -0.0824 0.0176 0.3404 0.0574 95. (0.00221) RY ( 2) C 9 s( 0.18%)p99.99( 69.75%)d99.99( 30.07%) 0.0000 -0.0021 0.0390 -0.0167 0.0005 0.3171 0.0032 0.0450 0.0250 0.7709 0.0108 0.4646 -0.1808 0.1363 -0.1830 96. (0.00132) RY ( 3) C 9 s( 2.99%)p31.41( 94.00%)d 1.01( 3.01%) 0.0000 0.0142 -0.1189 0.1249 0.0529 -0.8498 -0.0019 0.3966 -0.0114 0.2402 0.0044 0.1072 -0.0119 0.1346 -0.0175 97. (0.00062) RY ( 4) C 9 s( 80.73%)p 0.10( 8.01%)d 0.14( 11.27%) 0.0000 0.0164 0.8958 -0.0674 0.0264 -0.1665 -0.0153 -0.1646 -0.0054 0.1558 -0.1559 -0.1774 0.0180 0.1666 0.1698 98. (0.00057) RY ( 5) C 9 s( 5.19%)p 4.10( 21.26%)d14.17( 73.55%) 0.0000 0.0025 0.2265 -0.0239 0.0026 -0.0904 -0.0041 -0.1061 0.0026 -0.4395 0.1038 0.6947 0.2817 0.1675 -0.3671 99. (0.00017) RY ( 6) C 9 s( 7.45%)p 0.10( 0.76%)d12.33( 91.79%) 0.0000 0.0045 0.2223 0.1581 0.0417 -0.0259 -0.0150 0.0696 -0.0078 0.0089 0.7708 0.1370 -0.1599 -0.4693 0.2434 100. (0.00005) RY ( 7) C 9 s( 26.94%)p 0.25( 6.84%)d 2.46( 66.22%) 101. (0.00002) RY ( 8) C 9 s( 59.14%)p 0.09( 5.25%)d 0.60( 35.60%) 102. (0.00001) RY ( 9) C 9 s( 0.63%)p15.90( 10.08%)d99.99( 89.28%) 103. (0.00000) RY (10) C 9 s( 13.67%)p 0.07( 1.02%)d 6.24( 85.31%) 104. (0.00181) RY ( 1) N 10 s( 0.55%)p99.99( 76.16%)d42.30( 23.29%) 0.0000 -0.0168 0.0713 -0.0118 0.0253 0.6350 0.0033 0.5700 -0.0064 -0.1808 -0.2849 0.1345 0.0567 -0.3569 0.0549 105. (0.00143) RY ( 2) N 10 s( 0.00%)p 1.00( 65.25%)d 0.53( 34.75%) 0.0000 0.0010 0.0065 -0.0016 0.0006 0.1589 0.0000 0.0658 0.0045 0.7892 0.0260 -0.4768 0.2615 -0.1428 0.1754 106. (0.00100) RY ( 3) N 10 s( 19.32%)p 4.02( 77.70%)d 0.15( 2.99%) 0.0000 0.0150 0.4384 -0.0274 0.0051 -0.6519 -0.0192 0.5874 0.0005 0.0813 0.0011 0.0781 0.0095 -0.1330 0.0775 107. (0.00082) RY ( 4) N 10 s( 0.04%)p99.99( 15.91%)d99.99( 84.05%) 0.0000 0.0006 0.0197 -0.0006 -0.0002 0.0863 0.0000 0.0356 -0.0012 0.3878 -0.2056 0.1829 -0.8619 0.1261 0.0779 108. (0.00051) RY ( 5) N 10 s( 41.34%)p 0.63( 26.15%)d 0.79( 32.51%) 0.0000 0.0160 0.6402 -0.0572 0.0050 0.0441 0.0105 -0.5085 -0.0022 0.0292 -0.4818 0.1597 0.1570 -0.1236 0.1661 109. (0.00005) RY ( 6) N 10 s( 10.08%)p 0.55( 5.56%)d 8.37( 84.37%) 110. (0.00002) RY ( 7) N 10 s( 95.04%)p 0.00( 0.23%)d 0.05( 4.73%) 111. (0.00002) RY ( 8) N 10 s( 32.48%)p 0.42( 13.53%)d 1.66( 53.99%) 112. (0.00000) RY ( 9) N 10 s( 1.32%)p 0.64( 0.84%)d74.03( 97.84%) 113. (0.00000) RY (10) N 10 s( 0.02%)p99.99( 18.74%)d99.99( 81.24%) 114. (0.00809) RY ( 1) C 11 s( 5.98%)p12.65( 75.66%)d 3.07( 18.36%) 0.0000 0.0100 0.2415 0.0372 -0.0323 0.8082 -0.0702 0.2123 0.0152 -0.2286 0.4048 -0.0056 -0.1055 -0.0863 0.0327 115. (0.00365) RY ( 2) C 11 s( 4.18%)p21.17( 88.47%)d 1.76( 7.35%) 0.0000 -0.0058 0.1592 -0.1280 0.0513 0.0909 0.0236 -0.9331 -0.0157 0.0473 0.2510 0.0049 -0.0482 0.0447 0.0788 116. (0.00231) RY ( 3) C 11 s( 0.01%)p99.99( 78.38%)d99.99( 21.60%) 0.0000 0.0002 0.0114 0.0014 -0.0081 -0.2202 -0.0024 -0.0666 -0.0256 -0.8545 -0.1318 -0.0690 -0.4259 0.0191 0.1101 117. (0.00184) RY ( 4) C 11 s( 0.00%)p 1.00( 10.67%)d 8.37( 89.33%) 0.0000 -0.0001 0.0042 0.0014 0.0032 -0.0761 0.0018 -0.0234 0.0163 -0.3164 0.1661 0.7078 0.4105 0.1549 -0.4150 118. (0.00078) RY ( 5) C 11 s( 70.55%)p 0.17( 11.72%)d 0.25( 17.73%) 0.0000 0.0092 0.8361 -0.0797 -0.0286 -0.3105 0.0242 0.1165 0.0047 0.0762 0.0191 0.1151 -0.0228 -0.4027 0.0315 119. (0.00039) RY ( 6) C 11 s( 17.94%)p 0.36( 6.41%)d 4.22( 75.65%) 0.0000 0.0041 0.4215 0.0420 -0.0048 0.2443 0.0281 -0.0383 -0.0018 -0.0465 -0.5656 -0.0695 0.2244 0.6092 0.1016 120. (0.00011) RY ( 7) C 11 s( 70.93%)p 0.07( 5.22%)d 0.34( 23.85%) 0.0000 0.0049 0.1104 0.8349 0.0121 -0.2199 0.0157 0.0136 -0.0039 0.0572 0.3577 -0.0139 -0.0480 0.2778 0.1757 121. (0.00002) RY ( 8) C 11 s( 22.95%)p 0.49( 11.17%)d 2.87( 65.88%) 122. (0.00000) RY ( 9) C 11 s( 2.04%)p 4.57( 9.32%)d43.48( 88.64%) 123. (0.00000) RY (10) C 11 s( 5.42%)p 0.63( 3.41%)d16.84( 91.17%) 124. (0.00280) RY ( 1) N 12 s( 1.73%)p54.45( 94.11%)d 2.41( 4.16%) 0.0000 0.0064 0.1301 0.0180 0.0063 0.6436 0.0233 0.6914 -0.0036 -0.2197 0.1514 0.0194 -0.0643 -0.1181 -0.0156 125. (0.00132) RY ( 2) N 12 s( 0.18%)p99.99( 99.22%)d 3.26( 0.60%) 0.0000 0.0121 0.0404 0.0075 0.0345 -0.7111 -0.0006 0.6911 -0.0089 0.0876 0.0169 -0.0105 0.0103 0.0657 0.0340 126. (0.00048) RY ( 3) N 12 s( 0.01%)p99.99( 8.78%)d99.99( 91.20%) 0.0000 -0.0001 0.0120 -0.0020 0.0009 0.0805 0.0006 0.0381 -0.0010 0.2827 0.0716 -0.6479 0.6291 -0.2331 0.1924 127. (0.00039) RY ( 4) N 12 s( 0.53%)p99.99( 78.83%)d39.13( 20.64%) 0.0000 0.0005 0.0724 -0.0060 -0.0019 0.1850 -0.0030 0.0826 -0.0270 0.8640 0.0443 0.4023 0.0721 0.0704 -0.1803 128. (0.00013) RY ( 5) N 12 s( 53.39%)p 0.04( 2.32%)d 0.83( 44.29%) 0.0000 0.0083 0.7221 -0.1114 0.0400 -0.1099 -0.0105 -0.0949 -0.0035 -0.0192 -0.2231 0.1682 -0.0424 -0.5907 0.1188 129. (0.00003) RY ( 6) N 12 s( 18.41%)p 0.11( 2.07%)d 4.32( 79.52%) 130. (0.00002) RY ( 7) N 12 s( 19.27%)p 0.15( 2.91%)d 4.04( 77.82%) 131. (0.00001) RY ( 8) N 12 s( 17.24%)p 0.58( 9.96%)d 4.22( 72.79%) 132. (0.00000) RY ( 9) N 12 s( 55.51%)p 0.02( 1.18%)d 0.78( 43.32%) 133. (0.00000) RY (10) N 12 s( 33.77%)p 0.04( 1.37%)d 1.92( 64.87%) 134. (0.00063) RY ( 1) H 13 s(100.00%) -0.0028 1.0000 135. (0.00168) RY ( 1) H 14 s(100.00%) 0.0063 1.0000 136. (0.00056) RY ( 1) H 15 s(100.00%) -0.0020 1.0000 137. (0.00225) RY ( 1) H 16 s(100.00%) -0.0036 1.0000 138. (0.00161) RY ( 1) H 17 s(100.00%) -0.0018 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 =============================================================================== 9. LP ( 1) N 3 -- -- 139.5 213.7 -- -- -- -- 10. LP ( 1) N 10 -- -- 165.0 201.4 -- -- -- -- 11. LP ( 1) N 12 -- -- 78.1 240.9 -- -- -- -- 12. BD ( 1) C 1- C 2 135.3 211.2 -- -- -- 43.1 33.4 2.2 13. BD ( 1) C 1- C 8 102.1 352.7 -- -- -- 76.8 172.0 1.3 16. BD ( 1) C 2- N 3 79.3 176.5 78.1 175.8 1.4 -- -- -- 17. BD ( 1) C 2- H 6 149.3 69.2 149.2 71.4 1.1 -- -- -- 18. BD ( 1) C 2- H 7 98.9 283.5 98.7 282.3 1.2 -- -- -- 19. BD ( 1) N 3- H 4 32.9 247.0 34.6 244.4 2.3 -- -- -- 20. BD ( 1) N 3- H 5 79.6 104.8 80.8 106.7 2.2 -- -- -- 21. BD ( 1) C 8- C 9 104.1 45.2 103.4 49.5 4.3 75.4 220.5 4.6 22. BD ( 2) C 8- C 9 104.1 45.2 16.0 22.4 89.3 164.1 203.3 89.3 23. BD ( 1) C 8- N 12 90.9 294.4 90.3 291.4 3.1 87.9 119.1 4.9 24. BD ( 1) C 9- N 10 99.5 329.1 100.4 334.0 4.9 81.9 142.2 7.0 26. BD ( 1) N 10- C 11 81.5 258.0 83.0 264.7 6.8 99.3 74.5 3.6 28. BD ( 1) C 11- N 12 75.2 188.4 75.0 191.1 2.7 104.3 1.4 6.8 29. BD ( 2) C 11- N 12 75.2 188.4 163.6 200.0 88.8 16.1 23.1 89.2 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. N 12:- C 11-: N 10 64.6/35.4 3.8321 29 10 46 47 10 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 9. LP ( 1) N 3 31. BD*( 1) C 1- C 2 8.24 0.65 0.065 9. LP ( 1) N 3 32. BD*( 1) C 1- C 8 0.79 0.72 0.021 9. LP ( 1) N 3 36. BD*( 1) C 2- H 6 1.23 0.73 0.027 9. LP ( 1) N 3 37. BD*( 1) C 2- H 7 0.98 0.74 0.024 9. LP ( 1) N 3 60. RY ( 1) C 2 0.93 1.23 0.030 10. LP ( 1) N 10 41. BD*( 2) C 8- C 9 31.01 0.31 0.087 10. LP ( 1) N 10 48. BD*( 2) C 11- N 12 48.09 0.28 0.104 10. LP ( 1) N 10 95. RY ( 2) C 9 4.10 1.25 0.064 10. LP ( 1) N 10 105. RY ( 2) N 10 0.96 1.34 0.032 10. LP ( 1) N 10 116. RY ( 3) C 11 4.52 1.11 0.063 11. LP ( 1) N 12 32. BD*( 1) C 1- C 8 1.42 0.75 0.029 11. LP ( 1) N 12 40. BD*( 1) C 8- C 9 5.83 0.90 0.065 11. LP ( 1) N 12 44. BD*( 1) C 9- H 15 0.60 0.77 0.019 11. LP ( 1) N 12 45. BD*( 1) N 10- C 11 8.53 0.76 0.072 11. LP ( 1) N 12 46. BD*( 1) N 10- H 14 0.57 0.74 0.018 11. LP ( 1) N 12 49. BD*( 1) C 11- H 13 1.96 0.77 0.035 11. LP ( 1) N 12 84. RY ( 1) C 8 3.44 1.43 0.063 11. LP ( 1) N 12 114. RY ( 1) C 11 3.27 1.32 0.059 12. BD ( 1) C 1- C 2 32. BD*( 1) C 1- C 8 0.81 0.96 0.025 12. BD ( 1) C 1- C 2 40. BD*( 1) C 8- C 9 1.05 1.11 0.030 12. BD ( 1) C 1- C 2 41. BD*( 2) C 8- C 9 3.39 0.54 0.038 12. BD ( 1) C 1- C 2 70. RY ( 1) N 3 0.96 1.37 0.032 12. BD ( 1) C 1- C 2 86. RY ( 3) C 8 1.35 1.33 0.038 13. BD ( 1) C 1- C 8 31. BD*( 1) C 1- C 2 0.51 0.92 0.019 13. BD ( 1) C 1- C 8 33. BD*( 1) C 1- H 16 0.61 0.99 0.022 13. BD ( 1) C 1- C 8 35. BD*( 1) C 2- N 3 2.21 0.91 0.040 13. BD ( 1) C 1- C 8 40. BD*( 1) C 8- C 9 1.54 1.14 0.037 13. BD ( 1) C 1- C 8 42. BD*( 1) C 8- N 12 0.64 1.03 0.023 13. BD ( 1) C 1- C 8 43. BD*( 1) C 9- N 10 1.05 0.99 0.029 13. BD ( 1) C 1- C 8 47. BD*( 1) C 11- N 12 1.48 1.12 0.036 13. BD ( 1) C 1- C 8 96. RY ( 3) C 9 0.90 1.32 0.031 13. BD ( 1) C 1- C 8 124. RY ( 1) N 12 1.00 1.40 0.033 14. BD ( 1) C 1- H 16 36. BD*( 1) C 2- H 6 2.42 0.92 0.042 14. BD ( 1) C 1- H 16 40. BD*( 1) C 8- C 9 2.34 1.06 0.044 14. BD ( 1) C 1- H 16 41. BD*( 2) C 8- C 9 3.48 0.50 0.037 14. BD ( 1) C 1- H 16 61. RY ( 2) C 2 0.50 1.56 0.025 14. BD ( 1) C 1- H 16 86. RY ( 3) C 8 0.71 1.29 0.027 15. BD ( 1) C 1- H 17 37. BD*( 1) C 2- H 7 2.25 0.94 0.041 15. BD ( 1) C 1- H 17 42. BD*( 1) C 8- N 12 4.76 0.95 0.060 15. BD ( 1) C 1- H 17 61. RY ( 2) C 2 0.64 1.57 0.028 16. BD ( 1) C 2- N 3 32. BD*( 1) C 1- C 8 1.28 1.06 0.033 16. BD ( 1) C 2- N 3 51. RY ( 2) C 1 0.72 1.32 0.028 17. BD ( 1) C 2- H 6 33. BD*( 1) C 1- H 16 2.42 0.91 0.042 17. BD ( 1) C 2- H 6 38. BD*( 1) N 3- H 4 2.87 0.93 0.046 17. BD ( 1) C 2- H 6 50. RY ( 1) C 1 0.66 1.49 0.028 17. BD ( 1) C 2- H 6 71. RY ( 2) N 3 0.51 1.73 0.027 18. BD ( 1) C 2- H 7 34. BD*( 1) C 1- H 17 2.58 0.90 0.043 18. BD ( 1) C 2- H 7 39. BD*( 1) N 3- H 5 2.94 0.92 0.046 18. BD ( 1) C 2- H 7 50. RY ( 1) C 1 0.62 1.49 0.027 18. BD ( 1) C 2- H 7 71. RY ( 2) N 3 0.52 1.73 0.027 19. BD ( 1) N 3- H 4 36. BD*( 1) C 2- H 6 2.52 1.02 0.045 19. BD ( 1) N 3- H 4 61. RY ( 2) C 2 0.79 1.67 0.032 20. BD ( 1) N 3- H 5 37. BD*( 1) C 2- H 7 2.43 1.04 0.045 20. BD ( 1) N 3- H 5 61. RY ( 2) C 2 0.60 1.67 0.028 21. BD ( 1) C 8- C 9 32. BD*( 1) C 1- C 8 1.78 1.05 0.039 21. BD ( 1) C 8- C 9 44. BD*( 1) C 9- H 15 1.87 1.07 0.040 21. BD ( 1) C 8- C 9 46. BD*( 1) N 10- H 14 3.25 1.04 0.052 21. BD ( 1) C 8- C 9 50. RY ( 1) C 1 1.11 1.63 0.038 21. BD ( 1) C 8- C 9 104. RY ( 1) N 10 0.73 2.32 0.037 22. BD ( 2) C 8- C 9 31. BD*( 1) C 1- C 2 3.31 0.64 0.041 22. BD ( 2) C 8- C 9 33. BD*( 1) C 1- H 16 2.22 0.71 0.035 22. BD ( 2) C 8- C 9 48. BD*( 2) C 11- N 12 16.25 0.27 0.060 22. BD ( 2) C 8- C 9 105. RY ( 2) N 10 1.88 1.33 0.045 22. BD ( 2) C 8- C 9 126. RY ( 3) N 12 0.59 2.07 0.031 23. BD ( 1) C 8- N 12 32. BD*( 1) C 1- C 8 0.67 1.09 0.024 23. BD ( 1) C 8- N 12 34. BD*( 1) C 1- H 17 0.71 1.09 0.025 23. BD ( 1) C 8- N 12 40. BD*( 1) C 8- C 9 0.81 1.25 0.028 23. BD ( 1) C 8- N 12 43. BD*( 1) C 9- N 10 1.20 1.09 0.032 23. BD ( 1) C 8- N 12 44. BD*( 1) C 9- H 15 2.70 1.11 0.049 23. BD ( 1) C 8- N 12 45. BD*( 1) N 10- C 11 1.63 1.11 0.038 23. BD ( 1) C 8- N 12 49. BD*( 1) C 11- H 13 4.64 1.11 0.064 23. BD ( 1) C 8- N 12 50. RY ( 1) C 1 0.84 1.67 0.033 23. BD ( 1) C 8- N 12 115. RY ( 2) C 11 2.17 1.56 0.052 24. BD ( 1) C 9- N 10 32. BD*( 1) C 1- C 8 3.77 1.15 0.059 24. BD ( 1) C 9- N 10 40. BD*( 1) C 8- C 9 0.63 1.30 0.025 24. BD ( 1) C 9- N 10 42. BD*( 1) C 8- N 12 0.94 1.19 0.030 24. BD ( 1) C 9- N 10 45. BD*( 1) N 10- C 11 0.97 1.16 0.030 24. BD ( 1) C 9- N 10 46. BD*( 1) N 10- H 14 0.63 1.14 0.024 24. BD ( 1) C 9- N 10 47. BD*( 1) C 11- N 12 0.77 1.28 0.028 24. BD ( 1) C 9- N 10 49. BD*( 1) C 11- H 13 2.56 1.17 0.049 24. BD ( 1) C 9- N 10 84. RY ( 1) C 8 0.82 1.83 0.035 24. BD ( 1) C 9- N 10 114. RY ( 1) C 11 1.33 1.71 0.043 25. BD ( 1) C 9- H 15 40. BD*( 1) C 8- C 9 1.16 1.12 0.032 25. BD ( 1) C 9- H 15 42. BD*( 1) C 8- N 12 1.92 1.01 0.039 25. BD ( 1) C 9- H 15 45. BD*( 1) N 10- C 11 2.14 0.98 0.041 25. BD ( 1) C 9- H 15 85. RY ( 2) C 8 0.86 1.60 0.033 25. BD ( 1) C 9- H 15 104. RY ( 1) N 10 0.73 2.24 0.036 26. BD ( 1) N 10- C 11 32. BD*( 1) C 1- C 8 0.58 1.17 0.023 26. BD ( 1) N 10- C 11 43. BD*( 1) C 9- N 10 0.85 1.16 0.028 26. BD ( 1) N 10- C 11 44. BD*( 1) C 9- H 15 2.32 1.19 0.047 26. BD ( 1) N 10- C 11 46. BD*( 1) N 10- H 14 0.79 1.16 0.027 26. BD ( 1) N 10- C 11 94. RY ( 1) C 9 1.56 1.88 0.048 26. BD ( 1) N 10- C 11 125. RY ( 2) N 12 0.90 1.80 0.036 27. BD ( 1) N 10- H 14 40. BD*( 1) C 8- C 9 1.08 1.26 0.033 27. BD ( 1) N 10- H 14 47. BD*( 1) C 11- N 12 1.54 1.24 0.039 27. BD ( 1) N 10- H 14 94. RY ( 1) C 9 0.70 1.82 0.032 28. BD ( 1) C 11- N 12 32. BD*( 1) C 1- C 8 3.98 1.15 0.060 28. BD ( 1) C 11- N 12 46. BD*( 1) N 10- H 14 2.28 1.14 0.046 28. BD ( 1) C 11- N 12 49. BD*( 1) C 11- H 13 0.89 1.17 0.029 28. BD ( 1) C 11- N 12 85. RY ( 2) C 8 3.41 1.78 0.070 29. BD ( 2) C 11- N 12 41. BD*( 2) C 8- C 9 23.67 0.34 0.080 29. BD ( 2) C 11- N 12 87. RY ( 4) C 8 0.93 2.27 0.041 29. BD ( 2) C 11- N 12 107. RY ( 4) N 10 0.71 1.96 0.033 30. BD ( 1) C 11- H 13 42. BD*( 1) C 8- N 12 2.57 1.02 0.046 30. BD ( 1) C 11- H 13 43. BD*( 1) C 9- N 10 2.43 0.97 0.043 30. BD ( 1) C 11- H 13 124. RY ( 1) N 12 0.60 1.39 0.026 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H9N3) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.17712 2. CR ( 1) C 2 1.99999 -10.19396 3. CR ( 1) N 3 2.00000 -14.30270 4. CR ( 1) C 8 2.00000 -10.19717 5. CR ( 1) C 9 2.00000 -10.20922 6. CR ( 1) N 10 2.00000 -14.39035 7. CR ( 1) C 11 2.00000 -10.23624 8. CR ( 1) N 12 2.00000 -14.30490 9. LP ( 1) N 3 1.95760 -0.26186 31(v),36(v),37(v),60(v) 32(r) 10. LP ( 1) N 10 1.58547 -0.26094 48(v),41(v),116(v),95(v) 105(g) 11. LP ( 1) N 12 1.92383 -0.29278 45(v),40(v),84(v),114(v) 49(v),32(v),44(r),46(r) 12. BD ( 1) C 1- C 2 1.98077 -0.49694 41(v),86(v),40(v),70(v) 32(g) 13. BD ( 1) C 1- C 8 1.97955 -0.53161 35(v),40(g),47(v),43(v) 124(v),96(v),42(g),33(g) 31(g) 14. BD ( 1) C 1- H 16 1.97491 -0.44835 41(v),36(v),40(v),86(v) 61(v) 15. BD ( 1) C 1- H 17 1.98017 -0.45391 42(v),37(v),61(v) 16. BD ( 1) C 2- N 3 1.99434 -0.60293 32(v),51(v) 17. BD ( 1) C 2- H 6 1.98146 -0.45024 38(v),33(v),50(v),71(v) 18. BD ( 1) C 2- H 7 1.98065 -0.44788 39(v),34(v),50(v),71(v) 19. BD ( 1) N 3- H 4 1.99068 -0.55327 36(v),61(v) 20. BD ( 1) N 3- H 5 1.99110 -0.55379 37(v),61(v) 21. BD ( 1) C 8- C 9 1.98308 -0.59247 46(v),44(g),32(g),50(v) 104(v) 22. BD ( 2) C 8- C 9 1.85017 -0.25122 48(v),31(v),33(v),105(v) 126(v) 23. BD ( 1) C 8- N 12 1.97548 -0.63551 49(v),44(v),115(v),45(v) 43(v),50(v),40(g),34(v) 32(g) 24. BD ( 1) C 9- N 10 1.98557 -0.69047 32(v),49(v),114(v),45(g) 42(v),84(v),47(v),46(g) 40(g) 25. BD ( 1) C 9- H 15 1.98626 -0.51405 45(v),42(v),40(g),85(v) 104(v) 26. BD ( 1) N 10- C 11 1.99136 -0.71075 44(v),94(v),125(v),43(g) 46(g),32(r) 27. BD ( 1) N 10- H 14 1.99193 -0.65441 47(v),40(v),94(v) 28. BD ( 1) C 11- N 12 1.98485 -0.69365 32(v),85(v),46(v),49(g) 29. BD ( 2) C 11- N 12 1.87375 -0.28921 41(v),87(v),107(v) 30. BD ( 1) C 11- H 13 1.98598 -0.52050 42(v),43(v),124(v) ------ non-Lewis ---------------------------------- 31. BD*( 1) C 1- C 2 0.03587 0.38955 32. BD*( 1) C 1- C 8 0.02478 0.45883 33. BD*( 1) C 1- H 16 0.01617 0.45488 34. BD*( 1) C 1- H 17 0.01125 0.44986 35. BD*( 1) C 2- N 3 0.00847 0.38229 36. BD*( 1) C 2- H 6 0.01709 0.46880 37. BD*( 1) C 2- H 7 0.01624 0.48302 38. BD*( 1) N 3- H 4 0.00841 0.47639 39. BD*( 1) N 3- H 5 0.00858 0.47421 40. BD*( 1) C 8- C 9 0.02558 0.61009 41. BD*( 2) C 8- C 9 0.31124 0.04713 42. BD*( 1) C 8- N 12 0.02090 0.49677 43. BD*( 1) C 9- N 10 0.01305 0.45340 44. BD*( 1) C 9- H 15 0.01296 0.47754 45. BD*( 1) N 10- C 11 0.03498 0.46972 46. BD*( 1) N 10- H 14 0.01647 0.44631 47. BD*( 1) C 11- N 12 0.00750 0.58463 48. BD*( 2) C 11- N 12 0.37292 0.02275 49. BD*( 1) C 11- H 13 0.01968 0.47521 50. RY ( 1) C 1 0.00472 1.03852 51. RY ( 2) C 1 0.00191 0.72132 52. RY ( 3) C 1 0.00082 1.61102 53. RY ( 4) C 1 0.00040 1.23601 54. RY ( 5) C 1 0.00026 1.98783 55. RY ( 6) C 1 0.00017 1.85985 56. RY ( 7) C 1 0.00008 1.91146 57. RY ( 8) C 1 0.00002 3.78663 58. RY ( 9) C 1 0.00001 2.10082 59. RY (10) C 1 0.00001 2.37936 60. RY ( 1) C 2 0.00344 0.96932 61. RY ( 2) C 2 0.00278 1.11480 62. RY ( 3) C 2 0.00106 1.31000 63. RY ( 4) C 2 0.00063 1.72857 64. RY ( 5) C 2 0.00030 1.88093 65. RY ( 6) C 2 0.00021 1.19371 66. RY ( 7) C 2 0.00008 2.57990 67. RY ( 8) C 2 0.00001 2.61189 68. RY ( 9) C 2 0.00000 2.89393 69. RY (10) C 2 0.00000 1.98627 70. RY ( 1) N 3 0.00227 0.87343 71. RY ( 2) N 3 0.00099 1.28094 72. RY ( 3) N 3 0.00020 1.61877 73. RY ( 4) N 3 0.00004 1.15505 74. RY ( 5) N 3 0.00001 1.81831 75. RY ( 6) N 3 0.00000 1.96942 76. RY ( 7) N 3 0.00000 2.49934 77. RY ( 8) N 3 0.00000 2.08179 78. RY ( 9) N 3 0.00000 2.54501 79. RY (10) N 3 0.00000 2.36647 80. RY ( 1) H 4 0.00182 0.65223 81. RY ( 1) H 5 0.00186 0.65206 82. RY ( 1) H 6 0.00175 0.66167 83. RY ( 1) H 7 0.00176 0.68341 84. RY ( 1) C 8 0.00652 1.13838 85. RY ( 2) C 8 0.00534 1.08821 86. RY ( 3) C 8 0.00310 0.83701 87. RY ( 4) C 8 0.00109 1.97691 88. RY ( 5) C 8 0.00094 1.55229 89. RY ( 6) C 8 0.00035 2.00595 90. RY ( 7) C 8 0.00026 1.88028 91. RY ( 8) C 8 0.00015 2.33086 92. RY ( 9) C 8 0.00005 4.08277 93. RY (10) C 8 0.00001 2.33923 94. RY ( 1) C 9 0.00377 1.16962 95. RY ( 2) C 9 0.00221 0.98503 96. RY ( 3) C 9 0.00132 0.78761 97. RY ( 4) C 9 0.00062 1.00299 98. RY ( 5) C 9 0.00057 1.58899 99. RY ( 6) C 9 0.00017 2.32078 100. RY ( 7) C 9 0.00005 2.67361 101. RY ( 8) C 9 0.00002 3.16647 102. RY ( 9) C 9 0.00001 1.80331 103. RY (10) C 9 0.00000 2.60065 104. RY ( 1) N 10 0.00181 1.73046 105. RY ( 2) N 10 0.00143 1.07566 106. RY ( 3) N 10 0.00100 1.04319 107. RY ( 4) N 10 0.00082 1.66699 108. RY ( 5) N 10 0.00051 1.48872 109. RY ( 6) N 10 0.00005 2.27471 110. RY ( 7) N 10 0.00002 3.79182 111. RY ( 8) N 10 0.00002 1.95350 112. RY ( 9) N 10 0.00000 2.21131 113. RY (10) N 10 0.00000 1.63048 114. RY ( 1) C 11 0.00809 1.02349 115. RY ( 2) C 11 0.00365 0.92895 116. RY ( 3) C 11 0.00231 0.84558 117. RY ( 4) C 11 0.00184 1.86546 118. RY ( 5) C 11 0.00078 1.08128 119. RY ( 6) C 11 0.00039 2.03571 120. RY ( 7) C 11 0.00011 3.42716 121. RY ( 8) C 11 0.00002 2.43590 122. RY ( 9) C 11 0.00000 1.92760 123. RY (10) C 11 0.00000 2.32672 124. RY ( 1) N 12 0.00280 0.87080 125. RY ( 2) N 12 0.00132 1.08487 126. RY ( 3) N 12 0.00048 1.82341 127. RY ( 4) N 12 0.00039 1.03645 128. RY ( 5) N 12 0.00013 1.99773 129. RY ( 6) N 12 0.00003 2.18430 130. RY ( 7) N 12 0.00002 2.22939 131. RY ( 8) N 12 0.00001 2.21080 132. RY ( 9) N 12 0.00000 2.98849 133. RY (10) N 12 0.00000 2.81469 134. RY ( 1) H 13 0.00063 0.54378 135. RY ( 1) H 14 0.00168 0.51525 136. RY ( 1) H 15 0.00056 0.53504 137. RY ( 1) H 16 0.00225 0.68140 138. RY ( 1) H 17 0.00161 0.67622 ------------------------------- Total Lewis 58.92892 ( 98.2149%) Valence non-Lewis 0.98215 ( 1.6369%) Rydberg non-Lewis 0.08893 ( 0.1482%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 1 10 1 12 1 END BOND S 1 2 S 1 8 S 1 16 S 1 17 S 2 3 S 2 6 S 2 7 S 3 4 S 3 5 D 8 9 S 8 12 S 9 10 S 9 15 S 10 11 S 10 14 D 11 12 S 11 13 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2765133 words of 99930401 available 39 candidate reference structure(s) calculated by SR LEWIS 0 candidate reference structure(s) added by SR HBRES Initial loops searched 54 bonding pattern(s); 4 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 4.14 kcal/mol for reference 2 Delocalization list threshold set to 1.28 kcal/mol for reference 3 Delocalization list threshold set to 2.03 kcal/mol for reference 4 Reference 1: rho*=1.07108, f(w)=0.96720 converged after 86 iterations Reference 2: rho*=1.57560, f(w)=0.94061 converged after 84 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 3: rho*=1.65904, f(w)=0.98089 converged after 121 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 4: rho*=1.37599, f(w)=0.97244 converged after 97 iterations Multi-ref( 4): D(W)=0.03890, F(W)=0.19874 converged after 226 iterations 1 reference structure has low weight (<35.0% of 18.9%); discarded Delocalization list threshold set to 1.00 kcal/mol for reference 5 Reference 5: rho*=1.79676, f(w)=0.98426 converged after 109 iterations Warning: reference structure has lower weight than 3 of the secondaries Multi-ref( 4): D(W)=0.03898, F(W)=0.19695 converged after 227 iterations 1 reference structure has low weight (<35.0% of 18.9%); discarded Delocalization list threshold set to 1.28 kcal/mol for reference 3 Reference 3: rho*=1.65904, f(w)=0.98089 converged after 121 iterations Warning: reference structure has lower weight than 2 of the secondaries Multi-ref( 4): D(W)=0.03890, F(W)=0.19874 converged after 226 iterations 1 reference structure has low weight (<35.0% of 18.9%); discarded Multi-ref( 3): D(W)=0.04159, F(W)=0.14323 converged after 226 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.36431 1.07108 0.05805 0.96720 0.97865 0.97865 2 0.28588 1.57560 0.11266 0.94061 0.94207 0.94207 4 0.34981 1.37599 0.09274 0.97244 0.97745 0.97745 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 1 0 0 0 0 0 0 0 1 1 2. C 1 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 3. N 0 1 1 1 1 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8. C 1 0 0 0 0 0 0 0 2 0 0 1 0 0 0 0 0 9. C 0 0 0 0 0 0 0 2 0 1 0 0 0 0 1 0 0 10. N 0 0 0 0 0 0 0 0 1 1 1 0 0 1 0 0 0 11. C 0 0 0 0 0 0 0 0 0 1 0 2 1 0 0 0 0 12. N 0 0 0 0 0 0 0 1 0 0 2 1 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 15. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(2) 39.59 2* 15.80 N 10- C 11, ( C 11- N 12), ( N 10), N 12 3* 11.41 ( C 8- C 9), C 9- N 10, C 8, ( N 10) 4 (2) 4.77 ( C 8- C 9), C 8- N 12, N 10- C 11, ( C 11- N 12), C 9, ( N 10) 5 4.07 ( C 8- C 9), C 8- N 12, C 9- N 10, ( C 11- N 12), ( N 10), C 11 6 2.21 ( C 8- C 9), C 8- N 12, ( C 11- N 12), C 11 7 2.16 ( C 8- C 9), C 9- N 10, ( C 11- N 12), ( N 10), C 11, N 12 8 2.12 ( C 8- C 9), C 8- N 12, ( C 11- N 12), C 9 9 1.64 ( C 8- C 9), N 10- C 11, ( C 11- N 12), C 8, C 9, ( N 10) 10 1.37 ( C 8- C 9), N 10- C 11, ( C 11- N 12), C 8, ( N 10), N 12 11 1.03 ( C 8- C 9), C 9- N 10, ( C 11- N 12), C 8, ( N 10), N 12 12 0.68 ( C 1- C 2), C 2- N 3, N 10- C 11, ( C 11- N 12), C 1, ( N 3), ( N 10), N 12 13 0.58 ( N 10- C 11), C 11- N 12, N 10, ( N 12) 14 0.58 ( C 8- C 9), C 9- N 10, ( N 10- C 11), C 11- N 12, C 8, ( N 12) 15 0.57 ( C 1- C 2), C 2- N 3, C 1, ( N 3) 16 0.56 ( C 1- C 2), C 2- N 3, ( C 8- C 9), C 9- N 10, C 1, ( N 3), C 8, ( N 10) 17 0.44 ( C 8- C 9), ( C 8- C 9), C 8- N 12, C 9- N 10, C 8, C 9, ( N 10), ( N 12) 18 0.34 C 1- C 8, ( C 1- H 16), ( C 8- C 9), C 9 19 0.32 ( C 8- N 12), N 10- C 11, ( C 11- H 13), ( N 10), N 12, H 13 20 0.32 ( C 8- C 9), ( C 8- N 12), C 9- N 10, C 11- N 12, ( C 11- H 13), C 8, ( N 10), H 13 21 0.30 ( C 1- C 2), C 1- C 8, ( C 8- C 9), C 9 22 0.30 ( C 8- C 9), C 8- N 12, C 9, ( N 12) 23 0.30 C 1- C 8, ( C 1- H 17), ( C 8- N 12), N 10- C 11, ( C 11- N 12), ( N 10), N 12, N 12 24 0.29 C 1- C 8, ( C 1- H 17), ( C 8- C 9), ( C 8- N 12), C 9- N 10, C 8, ( N 10), N 12 25 0.29 ( C 8- C 9), C 9- N 10, N 10- C 11, ( N 10- H 14), ( C 11- N 12), ( N 10), N 12, H 14 26 0.27 ( C 1- C 2), C 1- C 8, ( C 8- C 9), N 10- C 11, ( C 11- N 12), C 9, ( N 10), N 12 27 0.27 C 1- C 8, ( C 1- H 16), ( C 8- C 9), N 10- C 11, ( C 11- N 12), ( N 10), N 12, H 16 28 0.26 C 1- C 8, ( C 1- H 16), ( C 8- C 9), H 16 29 0.25 C 1- C 2, ( C 1- C 8), ( C 2- N 3), N 10- C 11, ( C 11- N 12), N 3, ( N 10), N 12 30 0.24 C 1- C 2, ( C 1- H 16), ( C 2- H 6), N 10- C 11, ( C 11- N 12), H 6, ( N 10), N 12 31 0.24 ( C 1- C 8), C 8- N 12, N 10- C 11, ( C 11- N 12), ( C 11- N 12), C 1, ( N 10), N 12 32 0.23 C 11- N 12, ( C 11- H 13), ( N 12), H 13 33 0.23 ( C 1- C 8), C 8- N 12, C 1, ( N 12) 34 0.21 C 1- C 8, ( C 1- H 16), ( C 8- C 9), C 9- N 10, ( N 10), H 16 35 0.21 ( C 9- N 10), N 10- C 11, N 10- C 11, ( C 11- N 12), ( C 11- H 13), C 9, ( N 10), N 12 36 0.21 C 1- C 2, ( C 1- H 17), ( C 2- H 7), H 7 37 0.21 ( C 1- C 8), C 8- C 9, ( C 9- N 10), N 10- C 11, ( C 11- N 12), C 1, ( N 10), N 12 38 0.20 C 2- N 3, ( C 2- H 6), ( N 3- H 4), N 10- C 11, ( C 11- N 12), H 4, ( N 10), N 12 39 0.20 C 2- N 3, ( C 2- H 6), ( N 3- H 4), H 4 40 0.20 C 1- C 2, ( C 1- H 17), ( C 2- H 7), H 17 41 0.20 C 1- C 2, ( C 1- H 17), ( C 2- H 7), N 10- C 11, ( C 11- N 12), ( N 10), N 12, H 17 42 0.19 C 1- C 2, ( C 1- C 8), ( C 2- N 3), N 3 43 0.19 C 8- C 9, ( C 8- N 12), ( C 9- N 10), N 10 44 0.19 N 10- C 11, ( N 10- H 14), ( C 11- N 12), H 14 45 0.18 C 2- N 3, ( C 2- H 7), ( N 3- H 5), N 10- C 11, ( C 11- N 12), H 7, ( N 10), N 12 46 0.16 ( C 8- N 12), C 11- N 12, ( C 11- H 13), C 8 47 0.16 C 2- N 3, ( C 2- H 6), ( N 3), H 6 48 0.16 ( C 8- C 9), C 9- N 10, ( N 10- H 14), H 14 49 0.16 C 2- N 3, ( C 2- H 7), ( N 3- H 5), H 5 50 0.15 C 8- C 9, ( C 8- N 12), ( C 9- H 15), N 12 51 0.15 C 2- N 3, ( C 2- H 7), ( N 3- H 5), N 10- C 11, ( C 11- N 12), H 5, ( N 10), N 12 52 0.14 C 1- C 8, ( C 1- H 16), ( C 8- C 9), N 10- C 11, ( C 11- N 12), C 9, ( N 10), N 12 53 0.14 C 9- N 10, ( C 9- H 15), ( C 11- N 12), ( N 10), N 12, H 15 54 0.13 ( C 1- C 2), C 1- C 8, ( C 8- C 9), C 2 55 0.12 C 2- N 3, ( C 2- H 6), ( N 3- H 4), H 6 56 0.12 C 2- N 3, ( C 2- H 7), ( N 3- H 5), H 7 57 0.12 C 9- N 10, ( C 9- H 15), ( N 10- C 11), H 15 58 0.11 ( C 9- N 10), N 10- C 11, ( C 11- H 13), H 13 59 0.11 C 9- N 10, ( C 9- H 15), ( C 11- N 12), ( N 10), C 11, N 12 60 0.11 C 2- N 3, ( C 2- H 6), ( N 3- H 4), N 10- C 11, ( C 11- N 12), H 6, ( N 10), N 12 61 0.11 C 1- C 8, ( C 1- H 17), ( C 8- N 12), N 12 62 0.11 ( C 1- C 8), C 8- C 9, ( C 9- N 10), C 1 63-87 1.28 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0269 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 1.0112 0.0000 c --- 0.9423 0.0000 0.0000 0.0000 0.0000 0.0000 0.9791 0.0000 i --- 0.0490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0320 0.0000 2. C t 0.9912 0.0014 1.0271 0.0000 0.0000 0.9874 0.9871 0.0000 0.0000 c 0.9423 --- 0.8043 0.0000 0.0000 0.7632 0.7487 0.0000 0.0000 i 0.0490 --- 0.2228 0.0000 0.0000 0.2242 0.2384 0.0000 0.0000 3. N t 0.0000 1.0271 0.9847 0.9936 0.9939 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.8043 --- 0.6217 0.6247 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2228 --- 0.3719 0.3692 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9936 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6217 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.3719 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9939 0.0000 0.0030 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6247 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.3692 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.9874 0.0000 0.0000 0.0000 0.0071 0.0000 0.0000 0.0000 c 0.0000 0.7632 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.2242 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.9871 0.0000 0.0000 0.0000 0.0000 0.0059 0.0000 0.0000 c 0.0000 0.7487 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.2384 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 8. C t 1.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1803 1.6460 c 0.9791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 1.5247 i 0.0320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.1214 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6460 0.1072 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5247 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1214 --- 10. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2098 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8185 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3913 11. 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 12. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1231 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8270 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2961 0.0000 13. 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 14. 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 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9916 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7553 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2363 16. H t 0.9831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7423 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2276 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 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9831 0.9862 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7423 0.7587 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2408 0.2276 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. 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 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. 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 8. C t 0.0000 0.0000 1.1231 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.8270 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2961 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 1.2098 0.0000 0.0000 0.0000 0.0000 0.9916 0.0000 0.0000 c 0.8185 0.0000 0.0000 0.0000 0.0000 0.7553 0.0000 0.0000 i 0.3913 0.0000 0.0000 0.0000 0.0000 0.2363 0.0000 0.0000 10. N t 0.5194 1.2751 0.0000 0.0000 0.9925 0.0000 0.0000 0.0000 c --- 0.8342 0.0000 0.0000 0.5512 0.0000 0.0000 0.0000 i --- 0.4409 0.0000 0.0000 0.4413 0.0000 0.0000 0.0000 11. C t 1.2751 0.0866 1.6169 0.9845 0.0000 0.0000 0.0000 0.0000 c 0.8342 --- 1.2552 0.7597 0.0000 0.0000 0.0000 0.0000 i 0.4409 --- 0.3617 0.2248 0.0000 0.0000 0.0000 0.0000 12. N t 0.0000 1.6169 1.2378 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.2552 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.3617 --- 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9845 0.0000 0.0107 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7597 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2248 0.0000 --- 0.0000 0.0000 0.0000 0.0000 14. H t 0.9925 0.0000 0.0000 0.0000 0.0064 0.0000 0.0000 0.0000 c 0.5512 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.4413 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0052 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 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 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 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 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 3.9717 3.4223 0.5494 2. C 3.9928 3.2585 0.7343 3. N 3.0146 2.0507 0.9639 4. H 0.9936 0.6217 0.3719 5. H 0.9939 0.6247 0.3692 6. H 0.9874 0.7632 0.2242 7. H 0.9871 0.7487 0.2384 8. C 3.7803 3.3308 0.4495 9. C 3.8474 3.0984 0.7490 10. N 3.4775 2.2039 1.2736 11. C 3.8766 2.8492 1.0274 12. N 2.7400 2.0822 0.6578 13. H 0.9845 0.7597 0.2248 14. H 0.9925 0.5512 0.4413 15. H 0.9916 0.7553 0.2363 16. H 0.9831 0.7423 0.2408 17. H 0.9862 0.7587 0.2276 $NRTSTR STR ! Wgt = 39.59% LONE 3 1 10 1 12 1 END BOND S 1 2 S 1 8 S 1 16 S 1 17 S 2 3 S 2 6 S 2 7 S 3 4 S 3 5 D 8 9 S 8 12 S 9 10 S 9 15 S 10 11 S 10 14 D 11 12 S 11 13 END END STR ! Wgt = 15.80% LONE 3 1 12 2 END BOND S 1 2 S 1 8 S 1 16 S 1 17 S 2 3 S 2 6 S 2 7 S 3 4 S 3 5 D 8 9 S 8 12 S 9 10 S 9 15 D 10 11 S 10 14 S 11 12 S 11 13 END END STR ! Wgt = 11.41% LONE 3 1 8 1 12 1 END BOND S 1 2 S 1 8 S 1 16 S 1 17 S 2 3 S 2 6 S 2 7 S 3 4 S 3 5 S 8 9 S 8 12 D 9 10 S 9 15 S 10 11 S 10 14 D 11 12 S 11 13 END END $END Maximum scratch memory used by NBO was 3062288 words (23.36 MB) Maximum scratch memory used by G09NBO was 106968 words (0.82 MB) Read Unf file /scratch/webmo-13362/286678/Gau-22325.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H9N3 histamine NAtoms= 17 NBasis= 138 NBsUse= 138 ICharg= 0 Multip= 1 NE= 60 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= 17 LenBuf= 4000 N= 17 0 0 0 0 Recovered energy= -360.190300047 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-9\SP\RB3LYP\6-31G(d)\C5H9N3\BESSELMAN\01-Sep-2018\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C5H9N3 histamine\\0,1\C\C,1,1.546357587\N,2,1.464774186,1,115.8508061\ H,3,1.01982822,2,109.516448,1,-59.30790776,0\H,3,1.019982197,2,109.707 9869,1,56.336391,0\H,2,1.097348064,1,109.1373016,3,122.1645882,0\H,2,1 .095488237,1,108.6994497,3,-122.0499083,0\C,1,1.499095938,2,112.980053 2,3,177.0965386,0\C,8,1.375075342,1,128.9839135,2,109.9079446,0\N,9,1. 381822311,8,105.6335222,1,-178.1891385,0\C,10,1.365455152,9,107.011073 1,8,0.07735476,0\N,8,1.384627411,9,109.8732238,10,-0.15172208,0\H,11,1 .082139256,10,122.3146618,9,-179.7892897,0\H,10,1.009457701,9,126.3235 617,8,-179.3552953,0\H,9,1.079850684,10,122.0259376,11,179.7966831,0\H ,1,1.099124348,2,108.4816417,3,55.80593666,0\H,1,1.098713432,2,109.350 0935,3,-60.43428003,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-360.1903 \RMSD=6.378e-09\Dipole=-0.6674452,0.8811537,-1.2245864\Quadrupole=7.09 7592,-1.119927,-5.977665,-1.3235659,2.3713349,-2.0778485\PG=C01 [X(C5H 9N3)]\\@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 0 hours 2 minutes 10.1 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Sep 1 06:54:07 2018.