Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2188. 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. 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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: EM64W-G09RevD.01 13-Apr-2013 18-Dec-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\smc112\Desktop\3rd year computational lab\sc_pyridine_ nbo.chk Default route: MaxDisk=10GB ---------------------------------------------------- # ub3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=2/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; --------------- pyridine energy --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C 1.44859 0.00005 -0.00002 C 0.71014 1.21548 0.00001 C -0.65464 1.21395 0.00002 C -0.65455 -1.21399 0.00001 C 0.71025 -1.21542 0.00002 H 2.53097 0.00012 -0.00005 H 1.22272 2.17257 0.00005 H -1.26044 2.11108 0.00007 H -2.35636 -0.00008 0.00029 H -1.26023 -2.1112 0.00005 H 1.22287 -2.17248 0.00007 N -1.35118 -0.00006 -0.00011 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448588 0.000050 -0.000020 2 6 0 0.710140 1.215485 0.000010 3 6 0 -0.654642 1.213946 0.000023 4 6 0 -0.654548 -1.213989 0.000015 5 6 0 0.710249 -1.215418 0.000018 6 1 0 2.530967 0.000121 -0.000052 7 1 0 1.222716 2.172573 0.000052 8 1 0 -1.260442 2.111079 0.000070 9 1 0 -2.356364 -0.000085 0.000293 10 1 0 -1.260232 -2.111202 0.000054 11 1 0 1.222868 -2.172485 0.000068 12 7 0 -1.351177 -0.000063 -0.000109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422177 0.000000 3 C 2.428398 1.364783 0.000000 4 C 2.428389 2.786524 2.427935 0.000000 5 C 1.422149 2.430903 2.786528 1.364798 0.000000 6 H 1.082379 2.189182 3.409028 3.409042 2.189189 7 H 2.184232 1.085703 2.107947 3.872069 3.426530 8 H 3.434426 2.164551 1.082517 3.379821 3.866421 9 H 3.804952 3.298645 2.090390 2.090393 3.298660 10 H 3.434398 3.866421 3.379844 1.082517 2.164538 11 H 2.184229 3.426547 3.872074 2.107938 1.085704 12 N 2.799765 2.393028 1.399635 1.399611 2.393025 6 7 8 9 10 6 H 0.000000 7 H 2.535954 0.000000 8 H 4.339461 2.483919 0.000000 9 H 4.887331 4.186915 2.378668 0.000000 10 H 4.339455 4.951338 4.222281 2.378722 0.000000 11 H 2.536009 4.345057 4.951338 4.186911 2.483856 12 N 3.882144 3.368274 2.113091 1.005187 2.113097 11 12 11 H 0.000000 12 N 3.368252 0.000000 Stoichiometry C5H6N(2) Framework group C1[X(C5H6N)] Deg. of freedom 30 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 1.448588 0.000050 -0.000020 2 6 0 0.710140 1.215485 0.000010 3 6 0 -0.654642 1.213946 0.000023 4 6 0 -0.654548 -1.213990 0.000015 5 6 0 0.710249 -1.215418 0.000018 6 1 0 2.530967 0.000122 -0.000052 7 1 0 1.222716 2.172573 0.000052 8 1 0 -1.260442 2.111079 0.000070 9 1 0 -2.356364 -0.000085 0.000293 10 1 0 -1.260232 -2.111202 0.000054 11 1 0 1.222868 -2.172485 0.000068 12 7 0 -1.351177 -0.000063 -0.000109 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6579348 5.5291780 2.7964077 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 213.6511345607 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 8.08D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=53722130. 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(UB3LYP) = -248.847741611 A.U. after 18 cycles NFock= 18 Conv=0.72D-08 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7706 S= 0.5103 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7706, after 0.7503 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.36551 -10.20936 -10.20935 -10.17583 -10.17582 Alpha occ. eigenvalues -- -10.16121 -0.94619 -0.78381 -0.75245 -0.63551 Alpha occ. eigenvalues -- -0.61149 -0.55092 -0.47880 -0.45916 -0.43658 Alpha occ. eigenvalues -- -0.42462 -0.39718 -0.35339 -0.34261 -0.28181 Alpha occ. eigenvalues -- -0.26017 -0.10089 Alpha virt. eigenvalues -- 0.01147 0.07136 0.12950 0.13537 0.14307 Alpha virt. eigenvalues -- 0.15593 0.18189 0.19274 0.25867 0.28397 Alpha virt. eigenvalues -- 0.31399 0.32608 0.43877 0.47593 0.52951 Alpha virt. eigenvalues -- 0.52952 0.56051 0.56746 0.59572 0.60148 Alpha virt. eigenvalues -- 0.61524 0.62679 0.63252 0.65844 0.67226 Alpha virt. eigenvalues -- 0.70133 0.80279 0.82155 0.82290 0.83378 Alpha virt. eigenvalues -- 0.84448 0.84767 0.91644 0.92636 0.98412 Alpha virt. eigenvalues -- 0.99057 1.08382 1.11938 1.15088 1.17000 Alpha virt. eigenvalues -- 1.25568 1.26099 1.29478 1.40184 1.40251 Alpha virt. eigenvalues -- 1.41947 1.43613 1.45028 1.49598 1.71251 Alpha virt. eigenvalues -- 1.75449 1.77306 1.89686 1.89882 1.96085 Alpha virt. eigenvalues -- 1.97869 1.98289 1.98794 1.98842 2.02633 Alpha virt. eigenvalues -- 2.08751 2.10641 2.26991 2.31340 2.35613 Alpha virt. eigenvalues -- 2.36785 2.38024 2.40467 2.40672 2.44780 Alpha virt. eigenvalues -- 2.45040 2.45941 2.49262 2.49799 2.50512 Alpha virt. eigenvalues -- 2.58831 2.60762 2.61866 2.66433 2.78805 Alpha virt. eigenvalues -- 2.81094 2.82252 3.05273 3.05697 3.11764 Alpha virt. eigenvalues -- 3.24544 3.25653 3.26344 3.38607 3.50303 Alpha virt. eigenvalues -- 3.53185 3.94965 4.09824 4.18458 4.18698 Alpha virt. eigenvalues -- 4.36499 4.44997 4.78775 Beta occ. eigenvalues -- -14.35942 -10.20556 -10.20555 -10.17744 -10.17744 Beta occ. eigenvalues -- -10.15411 -0.93478 -0.77596 -0.74552 -0.62098 Beta occ. eigenvalues -- -0.61012 -0.54783 -0.47275 -0.45476 -0.43461 Beta occ. eigenvalues -- -0.42295 -0.37063 -0.35011 -0.34057 -0.25176 Beta occ. eigenvalues -- -0.24157 Beta virt. eigenvalues -- -0.00829 0.01877 0.07414 0.13155 0.14442 Beta virt. eigenvalues -- 0.16123 0.16326 0.18390 0.19672 0.26362 Beta virt. eigenvalues -- 0.28925 0.31607 0.32893 0.44032 0.48274 Beta virt. eigenvalues -- 0.53378 0.54253 0.56355 0.57302 0.60553 Beta virt. eigenvalues -- 0.60619 0.62872 0.63524 0.63828 0.66341 Beta virt. eigenvalues -- 0.67543 0.71693 0.82308 0.82388 0.82641 Beta virt. eigenvalues -- 0.83490 0.84511 0.85140 0.92052 0.92893 Beta virt. eigenvalues -- 0.99137 0.99233 1.08596 1.12338 1.15607 Beta virt. eigenvalues -- 1.17129 1.26210 1.27358 1.30548 1.41061 Beta virt. eigenvalues -- 1.41426 1.43201 1.44590 1.45144 1.50012 Beta virt. eigenvalues -- 1.71755 1.77099 1.77462 1.89911 1.90222 Beta virt. eigenvalues -- 1.96530 1.98806 1.98863 1.99133 2.00137 Beta virt. eigenvalues -- 2.03336 2.09689 2.11396 2.28957 2.32099 Beta virt. eigenvalues -- 2.35673 2.36981 2.38308 2.40646 2.40766 Beta virt. eigenvalues -- 2.45350 2.45523 2.45916 2.50221 2.50833 Beta virt. eigenvalues -- 2.51012 2.59024 2.61213 2.62865 2.67703 Beta virt. eigenvalues -- 2.79614 2.81212 2.82840 3.05367 3.05967 Beta virt. eigenvalues -- 3.12275 3.24581 3.25739 3.26503 3.38772 Beta virt. eigenvalues -- 3.50615 3.53256 3.95284 4.10578 4.18785 Beta virt. eigenvalues -- 4.19626 4.37658 4.45323 4.79369 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.36551 -10.20936 -10.20935 -10.17583 -10.17582 1 1 C 1S 0.00000 -0.00002 -0.00008 0.02090 0.00211 2 2S -0.00001 -0.00006 -0.00030 0.00026 0.00003 3 2PX -0.00001 0.00001 0.00003 0.00026 0.00003 4 2PY 0.00000 -0.00009 0.00002 -0.00003 0.00033 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00034 0.00038 0.00184 0.01126 0.00114 7 3PX -0.00019 -0.00024 -0.00116 -0.00567 -0.00057 8 3PY 0.00000 0.00123 -0.00025 0.00021 -0.00205 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00002 0.00011 -0.00063 -0.00006 11 4YY 0.00000 0.00002 0.00007 -0.00082 -0.00008 12 4ZZ 0.00000 -0.00002 -0.00009 -0.00050 -0.00005 13 4XY 0.00000 -0.00008 0.00002 0.00002 -0.00016 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00846 0.00556 0.76891 -0.62788 17 2S 0.00008 0.00001 0.00014 0.03838 -0.03121 18 2PX 0.00003 0.00022 0.00023 -0.00017 0.00011 19 2PY 0.00000 -0.00003 0.00000 0.00000 0.00007 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00028 0.00464 -0.00008 -0.01733 0.00893 22 3PX 0.00010 -0.00322 -0.00017 0.00270 -0.00066 23 3PY 0.00024 0.00038 0.00107 0.00451 -0.00121 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00008 -0.00029 -0.00024 -0.00692 0.00566 26 4YY -0.00004 -0.00033 -0.00024 -0.00693 0.00576 27 4ZZ 0.00000 -0.00019 -0.00011 -0.00731 0.00601 28 4XY -0.00004 0.00000 -0.00004 0.00003 -0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00003 0.82849 0.54677 -0.00817 0.00669 32 2S 0.00015 0.04143 0.02688 -0.00095 0.00059 33 2PX -0.00018 -0.00031 -0.00030 -0.00033 0.00023 34 2PY -0.00029 -0.00063 -0.00030 -0.00002 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00036 -0.01081 -0.00458 0.00831 -0.00316 37 3PX 0.00024 -0.00333 0.00087 0.00340 -0.00109 38 3PY -0.00001 0.00039 -0.00154 -0.00305 0.00050 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00012 -0.00772 -0.00508 -0.00023 0.00024 41 4YY 0.00019 -0.00771 -0.00497 -0.00007 0.00011 42 4ZZ -0.00002 -0.00798 -0.00544 -0.00010 0.00000 43 4XY 0.00007 0.00004 0.00005 -0.00002 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00003 -0.54687 0.82842 -0.00666 -0.00819 47 2S 0.00015 -0.02753 0.04101 -0.00081 -0.00077 48 2PX -0.00018 0.00016 -0.00040 -0.00028 -0.00029 49 2PY 0.00029 -0.00046 0.00052 0.00002 0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00036 0.00814 -0.00846 0.00751 0.00476 52 3PX 0.00024 0.00340 -0.00051 0.00312 0.00175 53 3PY 0.00001 0.00097 0.00126 0.00289 0.00110 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00012 0.00510 -0.00770 -0.00018 -0.00028 56 4YY 0.00019 0.00514 -0.00760 -0.00005 -0.00013 57 4ZZ -0.00002 0.00520 -0.00814 -0.00010 -0.00002 58 4XY -0.00007 0.00001 -0.00006 0.00002 0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00559 0.00843 0.62775 0.76901 62 2S 0.00008 0.00004 0.00013 0.03136 0.03825 63 2PX 0.00003 -0.00011 0.00030 -0.00014 -0.00014 64 2PY 0.00000 -0.00003 0.00002 -0.00001 0.00007 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00028 -0.00429 0.00175 -0.01519 -0.01221 67 3PX 0.00010 0.00289 -0.00142 0.00251 0.00119 68 3PY -0.00024 -0.00007 -0.00114 -0.00418 -0.00208 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00008 0.00017 -0.00034 -0.00565 -0.00694 71 4YY -0.00004 0.00021 -0.00034 -0.00563 -0.00703 72 4ZZ 0.00000 0.00013 -0.00017 -0.00596 -0.00736 73 4XY 0.00004 0.00002 0.00003 -0.00002 -0.00004 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00008 0.00001 77 2S 0.00004 0.00009 0.00045 0.00126 0.00013 78 3PX 0.00000 0.00000 0.00001 -0.00009 -0.00001 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00003 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00000 -0.00004 -0.00005 -0.00050 0.00033 82 2S -0.00009 0.00015 -0.00027 0.00032 -0.00079 83 3PX 0.00000 0.00001 -0.00005 0.00010 -0.00007 84 3PY -0.00002 -0.00010 -0.00006 0.00017 -0.00016 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00002 -0.00048 -0.00012 0.00009 0.00000 87 2S 0.00010 0.00086 0.00186 0.00103 -0.00009 88 3PX 0.00000 0.00002 -0.00003 0.00002 -0.00004 89 3PY 0.00007 0.00022 0.00010 -0.00004 0.00004 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00032 -0.00003 -0.00013 -0.00017 -0.00002 92 2S -0.00066 -0.00008 -0.00038 -0.00021 -0.00002 93 3PX 0.00000 0.00003 0.00016 -0.00005 -0.00001 94 3PY 0.00000 0.00017 -0.00003 0.00001 -0.00006 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00002 0.00040 -0.00030 0.00009 0.00001 97 2S 0.00010 -0.00006 0.00205 0.00099 0.00030 98 3PX 0.00000 -0.00003 -0.00002 0.00001 0.00004 99 3PY -0.00007 0.00016 -0.00018 0.00003 0.00005 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00002 -0.00006 -0.00043 -0.00042 102 2S -0.00009 -0.00024 -0.00019 0.00016 0.00084 103 3PX 0.00000 -0.00002 -0.00004 0.00009 0.00009 104 3PY 0.00002 -0.00006 0.00009 -0.00014 -0.00019 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.99256 -0.00003 -0.00016 0.00012 0.00001 107 2S 0.03514 0.00003 0.00017 0.00038 0.00004 108 2PX -0.00007 0.00000 -0.00001 0.00006 0.00001 109 2PY 0.00000 -0.00009 0.00002 0.00000 -0.00001 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00436 0.00007 0.00035 -0.00507 -0.00051 112 3PX -0.00019 -0.00029 -0.00142 -0.00233 -0.00024 113 3PY 0.00000 -0.00163 0.00033 -0.00004 0.00040 114 3PZ 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0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 9 H 1S 0.21849 92 2S 0.07568 0.07196 93 3PX 0.00000 0.00000 0.00103 94 3PY 0.00000 0.00000 0.00000 0.00027 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00071 96 10 H 1S -0.00002 -0.00067 0.00000 0.00000 0.00000 97 2S -0.00107 -0.00322 -0.00002 -0.00006 0.00000 98 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.00214 -0.00087 -0.00042 0.00000 0.00000 107 2S 0.03226 0.00684 0.00507 0.00000 0.00000 108 2PX 0.09634 0.03366 0.00519 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00173 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00336 111 3S 0.05633 0.01098 0.00382 0.00000 0.00000 112 3PX 0.06496 0.03884 0.00033 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00128 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00428 115 4XX 0.00392 0.00293 0.00006 0.00000 0.00000 116 4YY -0.00119 -0.00202 -0.00005 0.00000 0.00000 117 4ZZ -0.00099 -0.00073 -0.00011 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 -0.00008 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.22058 97 2S 0.11640 0.15980 98 3PX 0.00000 0.00000 0.00021 99 3PY 0.00000 0.00000 0.00000 0.00041 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 101 11 H 1S -0.00001 -0.00089 0.00000 0.00000 0.00000 102 2S -0.00075 -0.00392 -0.00003 0.00000 0.00000 103 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00022 0.00000 0.00000 0.00000 107 2S -0.00010 -0.00336 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY -0.00037 -0.00694 0.00000 0.00002 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00352 -0.01627 0.00000 0.00001 0.00000 112 3PX -0.00003 -0.00012 -0.00002 0.00001 0.00000 113 3PY -0.00415 -0.01697 0.00001 0.00017 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 115 4XX -0.00001 -0.00033 0.00000 0.00000 0.00000 116 4YY 0.00017 0.00093 0.00000 0.00001 0.00000 117 4ZZ 0.00000 0.00012 0.00000 0.00000 0.00000 118 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 H 1S 0.22129 102 2S 0.12039 0.16808 103 3PX 0.00000 0.00000 0.00024 104 3PY 0.00000 0.00000 0.00000 0.00044 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00011 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00012 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00014 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00005 0.00136 0.00000 0.00000 0.00000 112 3PX 0.00003 0.00075 0.00000 0.00000 0.00000 113 3PY 0.00010 0.00167 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 N 1S 2.05770 107 2S -0.02477 0.37805 108 2PX 0.00000 0.00000 0.48298 109 2PY 0.00000 0.00000 0.00000 0.48641 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.67293 111 3S -0.03563 0.34832 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.11229 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11853 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.27520 115 4XX -0.00077 -0.00243 0.00000 0.00000 0.00000 116 4YY -0.00081 -0.00143 0.00000 0.00000 0.00000 117 4ZZ -0.00042 -0.01110 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.55136 112 3PX 0.00000 0.10128 113 3PY 0.00000 0.00000 0.11154 114 3PZ 0.00000 0.00000 0.00000 0.43377 115 4XX -0.00213 0.00000 0.00000 0.00000 0.00106 116 4YY -0.00281 0.00000 0.00000 0.00000 -0.00020 117 4ZZ -0.01330 0.00000 0.00000 0.00000 0.00004 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00123 117 4ZZ 0.00006 0.00100 118 4XY 0.00000 0.00000 0.00079 119 4XZ 0.00000 0.00000 0.00000 0.00033 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00072 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99175 0.99583 0.99592 -0.00008 2 2S 0.69593 0.35423 0.34170 0.01252 3 2PX 0.72722 0.36841 0.35881 0.00960 4 2PY 0.72305 0.36678 0.35627 0.01051 5 2PZ 0.63237 0.44724 0.18513 0.26211 6 3S 0.49959 0.27126 0.22833 0.04293 7 3PX 0.18876 0.09984 0.08892 0.01092 8 3PY 0.17401 0.09193 0.08208 0.00985 9 3PZ 0.48534 0.33431 0.15102 0.18329 10 4XX 0.00236 -0.00071 0.00306 -0.00377 11 4YY 0.00036 -0.00161 0.00197 -0.00358 12 4ZZ -0.02422 -0.00945 -0.01477 0.00533 13 4XY 0.01088 0.00540 0.00548 -0.00008 14 4XZ 0.00248 0.00120 0.00129 -0.00009 15 4YZ 0.00449 0.00195 0.00254 -0.00059 16 2 C 1S 1.99191 0.99595 0.99595 0.00000 17 2S 0.70938 0.35194 0.35745 -0.00551 18 2PX 0.75514 0.37332 0.38181 -0.00849 19 2PY 0.74767 0.37053 0.37714 -0.00662 20 2PZ 0.57053 0.26284 0.30769 -0.04485 21 3S 0.52138 0.25242 0.26896 -0.01654 22 3PX 0.16470 0.07772 0.08698 -0.00925 23 3PY 0.21716 0.10372 0.11344 -0.00972 24 3PZ 0.42956 0.19462 0.23494 -0.04031 25 4XX -0.00013 0.00016 -0.00029 0.00045 26 4YY 0.00073 0.00052 0.00021 0.00032 27 4ZZ -0.02520 -0.01294 -0.01226 -0.00068 28 4XY 0.01072 0.00535 0.00536 -0.00001 29 4XZ 0.00792 0.00612 0.00180 0.00432 30 4YZ 0.00371 0.00271 0.00100 0.00172 31 3 C 1S 1.99163 0.99579 0.99584 -0.00006 32 2S 0.70917 0.35759 0.35158 0.00601 33 2PX 0.75909 0.38120 0.37789 0.00331 34 2PY 0.67116 0.33615 0.33501 0.00114 35 2PZ 0.62773 0.38614 0.24159 0.14456 36 3S 0.38866 0.20441 0.18425 0.02016 37 3PX 0.19478 0.09881 0.09596 0.00285 38 3PY 0.10370 0.05322 0.05047 0.00275 39 3PZ 0.45045 0.27320 0.17725 0.09595 40 4XX 0.00114 -0.00045 0.00159 -0.00204 41 4YY 0.00124 -0.00048 0.00172 -0.00219 42 4ZZ -0.02585 -0.01142 -0.01443 0.00301 43 4XY 0.01912 0.00952 0.00961 -0.00009 44 4XZ 0.00802 0.00450 0.00352 0.00098 45 4YZ 0.00626 0.00378 0.00248 0.00130 46 4 C 1S 1.99163 0.99579 0.99584 -0.00006 47 2S 0.70917 0.35759 0.35158 0.00601 48 2PX 0.75907 0.38119 0.37788 0.00331 49 2PY 0.67118 0.33616 0.33502 0.00114 50 2PZ 0.62773 0.38615 0.24158 0.14458 51 3S 0.38865 0.20441 0.18424 0.02017 52 3PX 0.19477 0.09881 0.09596 0.00285 53 3PY 0.10370 0.05323 0.05047 0.00275 54 3PZ 0.45046 0.27321 0.17724 0.09597 55 4XX 0.00113 -0.00045 0.00159 -0.00204 56 4YY 0.00124 -0.00048 0.00172 -0.00220 57 4ZZ -0.02585 -0.01142 -0.01443 0.00301 58 4XY 0.01912 0.00952 0.00961 -0.00009 59 4XZ 0.00802 0.00450 0.00352 0.00098 60 4YZ 0.00626 0.00378 0.00248 0.00130 61 5 C 1S 1.99191 0.99595 0.99595 0.00000 62 2S 0.70938 0.35194 0.35745 -0.00551 63 2PX 0.75513 0.37332 0.38181 -0.00849 64 2PY 0.74768 0.37053 0.37715 -0.00662 65 2PZ 0.57053 0.26284 0.30769 -0.04485 66 3S 0.52138 0.25242 0.26896 -0.01654 67 3PX 0.16471 0.07773 0.08698 -0.00926 68 3PY 0.21715 0.10371 0.11344 -0.00972 69 3PZ 0.42956 0.19462 0.23494 -0.04032 70 4XX -0.00013 0.00016 -0.00029 0.00045 71 4YY 0.00073 0.00052 0.00021 0.00032 72 4ZZ -0.02520 -0.01294 -0.01226 -0.00068 73 4XY 0.01072 0.00535 0.00536 -0.00001 74 4XZ 0.00792 0.00612 0.00180 0.00432 75 4YZ 0.00371 0.00272 0.00100 0.00172 76 6 H 1S 0.53682 0.26317 0.27364 -0.01047 77 2S 0.38015 0.18082 0.19933 -0.01852 78 3PX 0.00797 0.00401 0.00396 0.00005 79 3PY 0.00182 0.00090 0.00092 -0.00003 80 3PZ 0.00368 0.00277 0.00090 0.00187 81 7 H 1S 0.53779 0.26963 0.26816 0.00147 82 2S 0.36845 0.18553 0.18292 0.00261 83 3PX 0.00346 0.00172 0.00174 -0.00003 84 3PY 0.00673 0.00336 0.00337 0.00000 85 3PZ 0.00287 0.00132 0.00155 -0.00023 86 8 H 1S 0.53742 0.26572 0.27170 -0.00598 87 2S 0.35290 0.17154 0.18136 -0.00981 88 3PX 0.00340 0.00169 0.00171 -0.00002 89 3PY 0.00622 0.00312 0.00310 0.00002 90 3PZ 0.00348 0.00229 0.00119 0.00110 91 9 H 1S 0.52323 0.25835 0.26488 -0.00653 92 2S 0.19332 0.09325 0.10007 -0.00683 93 3PX 0.01439 0.00723 0.00716 0.00007 94 3PY 0.00362 0.00180 0.00182 -0.00002 95 3PZ 0.00832 0.00506 0.00327 0.00179 96 10 H 1S 0.53742 0.26572 0.27170 -0.00598 97 2S 0.35290 0.17154 0.18136 -0.00981 98 3PX 0.00340 0.00169 0.00171 -0.00002 99 3PY 0.00622 0.00312 0.00310 0.00002 100 3PZ 0.00348 0.00229 0.00119 0.00110 101 11 H 1S 0.53779 0.26963 0.26816 0.00147 102 2S 0.36845 0.18553 0.18292 0.00261 103 3PX 0.00346 0.00172 0.00174 -0.00003 104 3PY 0.00673 0.00336 0.00337 0.00000 105 3PZ 0.00287 0.00132 0.00155 -0.00023 106 12 N 1S 1.99154 0.99574 0.99581 -0.00007 107 2S 0.75811 0.38360 0.37450 0.00910 108 2PX 0.79482 0.39989 0.39493 0.00495 109 2PY 0.79843 0.40068 0.39775 0.00293 110 2PZ 0.96817 0.57280 0.39536 0.17744 111 3S 0.88469 0.44342 0.44127 0.00215 112 3PX 0.36330 0.18174 0.18156 0.00018 113 3PY 0.32288 0.15980 0.16308 -0.00327 114 3PZ 0.66504 0.35429 0.31075 0.04355 115 4XX 0.00062 -0.00087 0.00149 -0.00235 116 4YY 0.00528 0.00128 0.00400 -0.00272 117 4ZZ -0.02611 -0.01144 -0.01468 0.00324 118 4XY 0.00811 0.00401 0.00410 -0.00009 119 4XZ 0.00265 0.00190 0.00075 0.00115 120 4YZ 0.00640 0.00339 0.00301 0.00038 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.981299 0.478304 -0.050904 -0.050907 0.478322 0.372316 2 C 0.478304 4.770000 0.611463 -0.033284 -0.009313 -0.042192 3 C -0.050904 0.611463 4.826509 -0.026881 -0.033285 0.005359 4 C -0.050907 -0.033284 -0.026881 4.826525 0.611449 0.005359 5 C 0.478322 -0.009313 -0.033285 0.611449 4.769991 -0.042191 6 H 0.372316 -0.042192 0.005359 0.005359 -0.042191 0.643905 7 H -0.036467 0.373139 -0.046039 0.000540 0.004766 -0.005966 8 H 0.003968 -0.033167 0.376445 0.003411 0.000431 -0.000165 9 H 0.000258 0.004348 -0.031476 -0.031477 0.004348 0.000014 10 H 0.003969 0.000431 0.003411 0.376445 -0.033167 -0.000165 11 H -0.036468 0.004765 0.000540 -0.046039 0.373138 -0.005966 12 N -0.029310 -0.019318 0.271149 0.271147 -0.019317 0.000115 7 8 9 10 11 12 1 C -0.036467 0.003968 0.000258 0.003969 -0.036468 -0.029310 2 C 0.373139 -0.033167 0.004348 0.000431 0.004765 -0.019318 3 C -0.046039 0.376445 -0.031476 0.003411 0.000540 0.271149 4 C 0.000540 0.003411 -0.031477 0.376445 -0.046039 0.271147 5 C 0.004766 0.000431 0.004348 -0.033167 0.373138 -0.019317 6 H -0.005966 -0.000165 0.000014 -0.000165 -0.005966 0.000115 7 H 0.631034 -0.005672 -0.000163 0.000015 -0.000182 0.004294 8 H -0.005672 0.614059 -0.005113 -0.000206 0.000015 -0.050572 9 H -0.000163 -0.005113 0.443834 -0.005113 -0.000163 0.363583 10 H 0.000015 -0.000206 -0.005113 0.614059 -0.005672 -0.050571 11 H -0.000182 0.000015 -0.000163 -0.005672 0.631037 0.004294 12 N 0.004294 -0.050572 0.363583 -0.050571 0.004294 6.798422 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.674670 -0.048014 -0.027262 -0.027265 -0.048016 0.004740 2 C -0.048014 -0.125840 0.039069 0.005624 0.000278 -0.000080 3 C -0.027262 0.039069 0.358124 0.016263 0.005624 -0.000112 4 C -0.027265 0.005624 0.016263 0.358187 0.039072 -0.000112 5 C -0.048016 0.000278 0.005624 0.039072 -0.125853 -0.000080 6 H 0.004740 -0.000080 -0.000112 -0.000112 -0.000080 -0.031810 7 H -0.000917 0.001306 -0.000909 -0.000014 -0.000020 0.000194 8 H 0.000105 -0.000782 0.002843 -0.000023 -0.000047 0.000004 9 H -0.000001 -0.000158 0.000100 0.000100 -0.000158 -0.000001 10 H 0.000105 -0.000047 -0.000023 0.002843 -0.000782 0.000004 11 H -0.000917 -0.000020 -0.000014 -0.000909 0.001306 0.000194 12 N 0.011634 -0.006519 -0.116066 -0.116081 -0.006520 -0.000032 7 8 9 10 11 12 1 C -0.000917 0.000105 -0.000001 0.000105 -0.000917 0.011634 2 C 0.001306 -0.000782 -0.000158 -0.000047 -0.000020 -0.006519 3 C -0.000909 0.002843 0.000100 -0.000023 -0.000014 -0.116066 4 C -0.000014 -0.000023 0.000100 0.002843 -0.000909 -0.116081 5 C -0.000020 -0.000047 -0.000158 -0.000782 0.001306 -0.006520 6 H 0.000194 0.000004 -0.000001 0.000004 0.000194 -0.000032 7 H 0.003880 0.000210 0.000000 0.000000 0.000002 0.000082 8 H 0.000210 -0.017316 0.000260 0.000008 0.000000 0.000040 9 H 0.000000 0.000260 -0.012042 0.000260 0.000000 0.000115 10 H 0.000000 0.000008 0.000260 -0.017318 0.000210 0.000040 11 H 0.000002 0.000000 0.000000 0.000210 0.003880 0.000082 12 N 0.000082 0.000040 0.000115 0.000040 0.000082 0.469788 Mulliken charges and spin densities: 1 2 1 C -0.114380 0.538864 2 C -0.105177 -0.135181 3 C 0.093709 0.277637 4 C 0.093710 0.277685 5 C -0.105173 -0.135194 6 H 0.069576 -0.027087 7 H 0.080702 0.003816 8 H 0.096565 -0.014697 9 H 0.257119 -0.011525 10 H 0.096565 -0.014699 11 H 0.080700 0.003817 12 N -0.543918 0.236565 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.044805 0.511776 2 C -0.024474 -0.131365 3 C 0.190274 0.262940 4 C 0.190275 0.262986 5 C -0.024472 -0.131377 12 N -0.286799 0.225040 Electronic spatial extent (au): = 461.2607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9483 Y= 0.0000 Z= 0.0007 Tot= 1.9483 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.6793 YY= -31.5800 ZZ= -39.2143 XY= 0.0001 XZ= -0.0017 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4786 YY= 1.5779 ZZ= -6.0564 XY= 0.0001 XZ= -0.0017 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.9091 YYY= -0.0005 ZZZ= 0.0003 XYY= -2.3141 XXY= 0.0001 XXZ= 0.0037 XZZ= -2.1032 YZZ= -0.0001 YYZ= 0.0006 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -239.0241 YYYY= -270.6603 ZZZZ= -39.9021 XXXY= 0.0009 XXXZ= -0.0094 YYYX= 0.0006 YYYZ= 0.0000 ZZZX= -0.0010 ZZZY= 0.0000 XXYY= -86.6899 XXZZ= -59.6739 YYZZ= -61.7087 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0001 N-N= 2.136511345607D+02 E-N=-1.004341668919D+03 KE= 2.464166037412D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.365511 21.952304 2 O -10.209358 15.878738 3 O -10.209352 15.877561 4 O -10.175827 15.882573 5 O -10.175818 15.881874 6 O -10.161208 15.876021 7 O -0.946185 1.858080 8 O -0.783814 1.603701 9 O -0.752451 1.651409 10 O -0.635515 1.580758 11 O -0.611494 1.530101 12 O -0.550917 1.195456 13 O -0.478803 1.343035 14 O -0.459162 1.518854 15 O -0.436578 1.238043 16 O -0.424617 1.231287 17 O -0.397184 1.215936 18 O -0.353391 1.400279 19 O -0.342608 1.404250 20 O -0.281805 1.249062 21 O -0.260170 1.143963 22 O -0.100891 1.557184 23 V 0.011471 1.360554 24 V 0.071357 1.012752 25 V 0.129496 1.081770 26 V 0.135366 1.684869 27 V 0.143066 0.971212 28 V 0.155927 1.317492 29 V 0.181888 1.240219 30 V 0.192740 1.186769 31 V 0.258674 1.597326 32 V 0.283972 1.804064 33 V 0.313987 1.589256 34 V 0.326083 1.495880 35 V 0.438775 1.374761 36 V 0.475934 2.131397 37 V 0.529507 2.048790 38 V 0.529515 2.005627 39 V 0.560514 1.965096 40 V 0.567458 2.327696 41 V 0.595720 2.006341 42 V 0.601478 2.105665 43 V 0.615240 2.083008 44 V 0.626789 2.139449 45 V 0.632519 1.988363 46 V 0.658436 2.485569 47 V 0.672265 2.206638 48 V 0.701332 2.297777 49 V 0.802793 2.625741 50 V 0.821552 2.604413 51 V 0.822895 2.775241 52 V 0.833780 2.802166 53 V 0.844483 2.461972 54 V 0.847670 2.487382 55 V 0.916436 2.621500 56 V 0.926364 2.509147 57 V 0.984122 2.417921 58 V 0.990571 2.683564 59 V 1.083823 2.138298 60 V 1.119375 2.271686 61 V 1.150876 2.206269 62 V 1.169998 2.315456 63 V 1.255677 2.379397 64 V 1.260993 2.399607 65 V 1.294778 2.369285 66 V 1.401844 2.490633 67 V 1.402505 2.501009 68 V 1.419474 2.550257 69 V 1.436128 2.548612 70 V 1.450276 2.522307 71 V 1.495982 2.701038 72 V 1.712512 2.815376 73 V 1.754490 2.928438 74 V 1.773058 3.147685 75 V 1.896862 3.276337 76 V 1.898821 3.260667 77 V 1.960851 3.327992 78 V 1.978689 3.022614 79 V 1.982889 3.026140 80 V 1.987938 3.190248 81 V 1.988421 3.351362 82 V 2.026330 2.984918 83 V 2.087508 3.422292 84 V 2.106408 3.605303 85 V 2.269914 3.515958 86 V 2.313402 3.494784 87 V 2.356131 3.510651 88 V 2.367848 3.563903 89 V 2.380241 3.278763 90 V 2.404666 3.315624 91 V 2.406721 3.433790 92 V 2.447802 3.408141 93 V 2.450404 3.849616 94 V 2.459411 3.719644 95 V 2.492616 3.941006 96 V 2.497992 3.986026 97 V 2.505118 3.994962 98 V 2.588309 3.903980 99 V 2.607622 3.632639 100 V 2.618664 3.617885 101 V 2.664334 3.907606 102 V 2.788054 3.849379 103 V 2.810939 4.224558 104 V 2.822522 4.280489 105 V 3.052733 4.519239 106 V 3.056972 4.432875 107 V 3.117637 5.078545 108 V 3.245435 4.855758 109 V 3.256533 4.993187 110 V 3.263438 5.234339 111 V 3.386069 5.030393 112 V 3.503035 5.578021 113 V 3.531849 5.467721 114 V 3.949647 6.065356 115 V 4.098241 10.015994 116 V 4.184583 10.127616 117 V 4.186979 10.070640 118 V 4.364993 9.805236 119 V 4.449973 9.844176 120 V 4.787753 9.925651 Orbital energies and kinetic energies (beta): 1 2 1 O -14.359416 21.960703 2 O -10.205563 15.884871 3 O -10.205554 15.883738 4 O -10.177445 15.880363 5 O -10.177439 15.879568 6 O -10.154113 15.887242 7 O -0.934782 1.833501 8 O -0.775959 1.602022 9 O -0.745520 1.646975 10 O -0.620984 1.559411 11 O -0.610118 1.528499 12 O -0.547833 1.183151 13 O -0.472754 1.323307 14 O -0.454763 1.515429 15 O -0.434608 1.244200 16 O -0.422953 1.230225 17 O -0.370635 1.131155 18 O -0.350107 1.394209 19 O -0.340566 1.405500 20 O -0.251765 1.245513 21 O -0.241570 1.126551 22 V -0.008292 1.472739 23 V 0.018774 1.350382 24 V 0.074141 1.005405 25 V 0.131552 1.062147 26 V 0.144419 0.968705 27 V 0.161231 1.315673 28 V 0.163255 1.663833 29 V 0.183905 1.223865 30 V 0.196723 1.171570 31 V 0.263619 1.607528 32 V 0.289254 1.764927 33 V 0.316069 1.619119 34 V 0.328930 1.487480 35 V 0.440323 1.371691 36 V 0.482744 2.114934 37 V 0.533784 2.067760 38 V 0.542531 2.028171 39 V 0.563549 1.963199 40 V 0.573023 2.372012 41 V 0.605533 2.020197 42 V 0.606192 2.118752 43 V 0.628724 2.140557 44 V 0.635239 2.138677 45 V 0.638282 2.048197 46 V 0.663414 2.483331 47 V 0.675431 2.217367 48 V 0.716927 2.320749 49 V 0.823082 2.617441 50 V 0.823882 2.711499 51 V 0.826411 2.778173 52 V 0.834903 2.804977 53 V 0.845113 2.449437 54 V 0.851402 2.503829 55 V 0.920523 2.619074 56 V 0.928929 2.510638 57 V 0.991369 2.410477 58 V 0.992328 2.697582 59 V 1.085964 2.141031 60 V 1.123382 2.274680 61 V 1.156070 2.197388 62 V 1.171291 2.316428 63 V 1.262105 2.371097 64 V 1.273578 2.399688 65 V 1.305482 2.368115 66 V 1.410606 2.495846 67 V 1.414260 2.499138 68 V 1.432013 2.542767 69 V 1.445899 2.552288 70 V 1.451437 2.522191 71 V 1.500117 2.695796 72 V 1.717555 2.806088 73 V 1.770989 2.931146 74 V 1.774624 3.146915 75 V 1.899111 3.280587 76 V 1.902215 3.267617 77 V 1.965300 3.331680 78 V 1.988060 3.340203 79 V 1.988628 3.016633 80 V 1.991331 3.028208 81 V 2.001366 3.202445 82 V 2.033359 2.983587 83 V 2.096886 3.426502 84 V 2.113962 3.589692 85 V 2.289566 3.512335 86 V 2.320990 3.494619 87 V 2.356726 3.512337 88 V 2.369810 3.570289 89 V 2.383079 3.280800 90 V 2.406461 3.435716 91 V 2.407664 3.318722 92 V 2.453497 3.413017 93 V 2.455229 3.857299 94 V 2.459157 3.726328 95 V 2.502212 3.901488 96 V 2.508334 3.973294 97 V 2.510118 3.998086 98 V 2.590242 3.910876 99 V 2.612127 3.624671 100 V 2.628651 3.621802 101 V 2.677032 3.918516 102 V 2.796138 3.853030 103 V 2.812121 4.227943 104 V 2.828399 4.285861 105 V 3.053667 4.516702 106 V 3.059673 4.435527 107 V 3.122749 5.077169 108 V 3.245813 4.856573 109 V 3.257387 4.974237 110 V 3.265034 5.251909 111 V 3.387723 5.031039 112 V 3.506155 5.571843 113 V 3.532558 5.464695 114 V 3.952838 6.057151 115 V 4.105776 10.019313 116 V 4.187848 10.130437 117 V 4.196256 10.085753 118 V 4.376584 9.815642 119 V 4.453227 9.845244 120 V 4.793686 9.928985 Total kinetic energy from orbitals= 2.464166037412D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.05774 64.91098 23.16185 21.65197 2 C(13) -0.02467 -27.73229 -9.89557 -9.25050 3 C(13) 0.02461 27.66611 9.87195 9.22842 4 C(13) 0.02461 27.67120 9.87377 9.23012 5 C(13) -0.02467 -27.73422 -9.89626 -9.25114 6 H(1) -0.00848 -37.90844 -13.52667 -12.64489 7 H(1) 0.00114 5.11382 1.82474 1.70579 8 H(1) -0.00489 -21.87910 -7.80701 -7.29808 9 H(1) -0.00535 -23.92065 -8.53548 -7.97907 10 H(1) -0.00490 -21.88242 -7.80819 -7.29919 11 H(1) 0.00114 5.11457 1.82501 1.70604 12 N(14) 0.04462 14.41697 5.14433 4.80898 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.265350 -0.282086 0.547436 2 Atom 0.052470 0.040962 -0.093432 3 Atom -0.157574 -0.149293 0.306867 4 Atom -0.157598 -0.149317 0.306915 5 Atom 0.052475 0.040969 -0.093444 6 Atom 0.038695 -0.039506 0.000811 7 Atom 0.005002 0.001761 -0.006763 8 Atom -0.008282 0.011405 -0.003123 9 Atom 0.043642 -0.035268 -0.008374 10 Atom -0.008289 0.011411 -0.003122 11 Atom 0.005003 0.001760 -0.006763 12 Atom -0.342889 -0.346531 0.689420 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000030 0.000005 2 Atom -0.008688 -0.000004 0.000007 3 Atom 0.000781 0.000016 0.000004 4 Atom -0.000781 0.000011 -0.000007 5 Atom 0.008691 -0.000003 -0.000008 6 Atom 0.000005 0.000000 0.000000 7 Atom -0.000617 0.000000 0.000000 8 Atom -0.021212 -0.000001 0.000003 9 Atom 0.000002 -0.000017 0.000000 10 Atom 0.021213 -0.000001 -0.000003 11 Atom 0.000617 0.000000 0.000000 12 Atom 0.000000 0.000230 -0.000004 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2821 -37.853 -13.507 -12.626 0.0000 1.0000 0.0000 1 C(13) Bbb -0.2654 -35.607 -12.706 -11.877 1.0000 0.0000 0.0000 Bcc 0.5474 73.461 26.213 24.504 0.0000 0.0000 1.0000 Baa -0.0934 -12.538 -4.474 -4.182 0.0000 0.0000 1.0000 2 C(13) Bbb 0.0363 4.871 1.738 1.625 0.4732 0.8810 0.0000 Bcc 0.0571 7.667 2.736 2.557 0.8810 -0.4732 0.0000 Baa -0.1576 -21.155 -7.549 -7.056 0.9957 -0.0930 0.0000 3 C(13) Bbb -0.1492 -20.024 -7.145 -6.679 0.0930 0.9957 0.0000 Bcc 0.3069 41.179 14.694 13.736 0.0000 0.0000 1.0000 Baa -0.1577 -21.158 -7.550 -7.058 0.9957 0.0931 0.0000 4 C(13) Bbb -0.1492 -20.027 -7.146 -6.680 -0.0931 0.9957 0.0000 Bcc 0.3069 41.185 14.696 13.738 0.0000 0.0000 1.0000 Baa -0.0934 -12.539 -4.474 -4.183 0.0000 0.0001 1.0000 5 C(13) Bbb 0.0363 4.871 1.738 1.625 -0.4733 0.8809 0.0000 Bcc 0.0571 7.668 2.736 2.558 0.8809 0.4733 0.0000 Baa -0.0395 -21.079 -7.521 -7.031 -0.0001 1.0000 0.0000 6 H(1) Bbb 0.0008 0.433 0.154 0.144 0.0000 0.0000 1.0000 Bcc 0.0387 20.646 7.367 6.887 1.0000 0.0001 0.0000 Baa -0.0068 -3.608 -1.288 -1.204 0.0000 0.0000 1.0000 7 H(1) Bbb 0.0016 0.879 0.314 0.293 0.1809 0.9835 0.0000 Bcc 0.0051 2.729 0.974 0.910 0.9835 -0.1809 0.0000 Baa -0.0218 -11.644 -4.155 -3.884 0.8429 0.5381 0.0000 8 H(1) Bbb -0.0031 -1.666 -0.594 -0.556 0.0001 -0.0001 1.0000 Bcc 0.0249 13.310 4.749 4.440 -0.5381 0.8429 0.0001 Baa -0.0353 -18.817 -6.714 -6.277 0.0000 1.0000 0.0000 9 H(1) Bbb -0.0084 -4.468 -1.594 -1.490 0.0003 0.0000 1.0000 Bcc 0.0436 23.285 8.309 7.767 1.0000 0.0000 -0.0003 Baa -0.0218 -11.646 -4.156 -3.885 0.8429 -0.5380 0.0000 10 H(1) Bbb -0.0031 -1.666 -0.594 -0.556 0.0001 0.0001 1.0000 Bcc 0.0249 13.312 4.750 4.440 0.5380 0.8429 -0.0001 Baa -0.0068 -3.609 -1.288 -1.204 0.0000 0.0000 1.0000 11 H(1) Bbb 0.0016 0.879 0.313 0.293 -0.1807 0.9835 0.0000 Bcc 0.0051 2.730 0.974 0.911 0.9835 0.1807 0.0000 Baa -0.3465 -13.365 -4.769 -4.458 0.0001 1.0000 0.0000 12 N(14) Bbb -0.3429 -13.224 -4.719 -4.411 1.0000 -0.0001 -0.0002 Bcc 0.6894 26.589 9.488 8.869 0.0002 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: pyridine energy Storage needed: 43764 in NPA, 58119 in NBO ( 268434640 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99917 2 C 1 S Val( 2S) 0.96285 3 C 1 S Ryd( 3S) 0.00045 4 C 1 S Ryd( 4S) 0.00003 5 C 1 px Val( 2p) 1.18275 6 C 1 px Ryd( 3p) 0.00467 7 C 1 py Val( 2p) 1.02886 8 C 1 py Ryd( 3p) 0.00473 9 C 1 pz Val( 2p) 1.13163 10 C 1 pz Ryd( 3p) 0.00408 11 C 1 dxy Ryd( 3d) 0.00063 12 C 1 dxz Ryd( 3d) 0.00031 13 C 1 dyz Ryd( 3d) 0.00034 14 C 1 dx2y2 Ryd( 3d) 0.00066 15 C 1 dz2 Ryd( 3d) 0.00043 16 C 2 S Cor( 1S) 1.99911 17 C 2 S Val( 2S) 0.96666 18 C 2 S Ryd( 3S) 0.00065 19 C 2 S Ryd( 4S) 0.00003 20 C 2 px Val( 2p) 1.10344 21 C 2 px Ryd( 3p) 0.00444 22 C 2 py Val( 2p) 1.17560 23 C 2 py Ryd( 3p) 0.00439 24 C 2 pz Val( 2p) 1.01583 25 C 2 pz Ryd( 3p) 0.00086 26 C 2 dxy Ryd( 3d) 0.00054 27 C 2 dxz Ryd( 3d) 0.00090 28 C 2 dyz Ryd( 3d) 0.00043 29 C 2 dx2y2 Ryd( 3d) 0.00068 30 C 2 dz2 Ryd( 3d) 0.00040 31 C 3 S Cor( 1S) 1.99912 32 C 3 S Val( 2S) 0.92912 33 C 3 S Ryd( 3S) 0.00128 34 C 3 S Ryd( 4S) 0.00008 35 C 3 px Val( 2p) 1.06517 36 C 3 px Ryd( 3p) 0.00589 37 C 3 py Val( 2p) 0.97632 38 C 3 py Ryd( 3p) 0.00498 39 C 3 pz Val( 2p) 1.07554 40 C 3 pz Ryd( 3p) 0.00326 41 C 3 dxy Ryd( 3d) 0.00122 42 C 3 dxz Ryd( 3d) 0.00089 43 C 3 dyz Ryd( 3d) 0.00071 44 C 3 dx2y2 Ryd( 3d) 0.00071 45 C 3 dz2 Ryd( 3d) 0.00047 46 C 4 S Cor( 1S) 1.99912 47 C 4 S Val( 2S) 0.92912 48 C 4 S Ryd( 3S) 0.00128 49 C 4 S Ryd( 4S) 0.00008 50 C 4 px Val( 2p) 1.06514 51 C 4 px Ryd( 3p) 0.00589 52 C 4 py Val( 2p) 0.97636 53 C 4 py Ryd( 3p) 0.00498 54 C 4 pz Val( 2p) 1.07555 55 C 4 pz Ryd( 3p) 0.00326 56 C 4 dxy Ryd( 3d) 0.00122 57 C 4 dxz Ryd( 3d) 0.00089 58 C 4 dyz Ryd( 3d) 0.00071 59 C 4 dx2y2 Ryd( 3d) 0.00071 60 C 4 dz2 Ryd( 3d) 0.00047 61 C 5 S Cor( 1S) 1.99911 62 C 5 S Val( 2S) 0.96666 63 C 5 S Ryd( 3S) 0.00065 64 C 5 S Ryd( 4S) 0.00003 65 C 5 px Val( 2p) 1.10344 66 C 5 px Ryd( 3p) 0.00444 67 C 5 py Val( 2p) 1.17560 68 C 5 py Ryd( 3p) 0.00439 69 C 5 pz Val( 2p) 1.01583 70 C 5 pz Ryd( 3p) 0.00086 71 C 5 dxy Ryd( 3d) 0.00054 72 C 5 dxz Ryd( 3d) 0.00090 73 C 5 dyz Ryd( 3d) 0.00043 74 C 5 dx2y2 Ryd( 3d) 0.00068 75 C 5 dz2 Ryd( 3d) 0.00040 76 H 6 S Val( 1S) 0.76695 77 H 6 S Ryd( 2S) 0.00068 78 H 6 px Ryd( 2p) 0.00041 79 H 6 py Ryd( 2p) 0.00005 80 H 6 pz Ryd( 2p) 0.00019 81 H 7 S Val( 1S) 0.75744 82 H 7 S Ryd( 2S) 0.00070 83 H 7 px Ryd( 2p) 0.00015 84 H 7 py Ryd( 2p) 0.00033 85 H 7 pz Ryd( 2p) 0.00013 86 H 8 S Val( 1S) 0.77082 87 H 8 S Ryd( 2S) 0.00072 88 H 8 px Ryd( 2p) 0.00015 89 H 8 py Ryd( 2p) 0.00032 90 H 8 pz Ryd( 2p) 0.00018 91 H 9 S Val( 1S) 0.57127 92 H 9 S Ryd( 2S) 0.00140 93 H 9 px Ryd( 2p) 0.00057 94 H 9 py Ryd( 2p) 0.00013 95 H 9 pz Ryd( 2p) 0.00055 96 H 10 S Val( 1S) 0.77082 97 H 10 S Ryd( 2S) 0.00072 98 H 10 px Ryd( 2p) 0.00015 99 H 10 py Ryd( 2p) 0.00032 100 H 10 pz Ryd( 2p) 0.00018 101 H 11 S Val( 1S) 0.75744 102 H 11 S Ryd( 2S) 0.00070 103 H 11 px Ryd( 2p) 0.00015 104 H 11 py Ryd( 2p) 0.00033 105 H 11 pz Ryd( 2p) 0.00013 106 N 12 S Cor( 1S) 1.99944 107 N 12 S Val( 2S) 1.24498 108 N 12 S Ryd( 3S) 0.00015 109 N 12 S Ryd( 4S) 0.00001 110 N 12 px Val( 2p) 1.39091 111 N 12 px Ryd( 3p) 0.00315 112 N 12 py Val( 2p) 1.28928 113 N 12 py Ryd( 3p) 0.00188 114 N 12 pz Val( 2p) 1.66050 115 N 12 pz Ryd( 3p) 0.00412 116 N 12 dxy Ryd( 3d) 0.00046 117 N 12 dxz Ryd( 3d) 0.00029 118 N 12 dyz Ryd( 3d) 0.00052 119 N 12 dx2y2 Ryd( 3d) 0.00063 120 N 12 dz2 Ryd( 3d) 0.00059 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.32158 1.99917 4.30609 0.01632 6.32158 C 2 -0.27395 1.99911 4.26154 0.01331 6.27395 C 3 -0.06476 1.99912 4.04616 0.01948 6.06476 C 4 -0.06476 1.99912 4.04616 0.01948 6.06476 C 5 -0.27396 1.99911 4.26154 0.01331 6.27396 H 6 0.23171 0.00000 0.76695 0.00134 0.76829 H 7 0.24125 0.00000 0.75744 0.00131 0.75875 H 8 0.22781 0.00000 0.77082 0.00137 0.77219 H 9 0.42608 0.00000 0.57127 0.00265 0.57392 H 10 0.22781 0.00000 0.77082 0.00137 0.77219 H 11 0.24125 0.00000 0.75744 0.00131 0.75875 N 12 -0.59690 1.99944 5.58568 0.01179 7.59690 ======================================================================= * Total * 0.00000 11.99506 30.90190 0.10305 43.00000 Natural Population -------------------------------------------------------- Core 11.99506 ( 99.9588% of 12) Valence 30.90190 ( 99.6835% of 31) Natural Minimal Basis 42.89695 ( 99.7604% of 43) Natural Rydberg Basis 0.10305 ( 0.2396% of 43) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.34)3p( 0.01) C 2 [core]2S( 0.97)2p( 3.29)3p( 0.01) C 3 [core]2S( 0.93)2p( 3.12)3p( 0.01) C 4 [core]2S( 0.93)2p( 3.12)3p( 0.01) C 5 [core]2S( 0.97)2p( 3.29)3p( 0.01) H 6 1S( 0.77) H 7 1S( 0.76) H 8 1S( 0.77) H 9 1S( 0.57) H 10 1S( 0.77) H 11 1S( 0.76) N 12 [core]2S( 1.24)2p( 4.34)3p( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99959 -10.02262 2 C 1 S Val( 2S) 0.49151 -0.16775 3 C 1 S Ryd( 3S) 0.00023 1.16644 4 C 1 S Ryd( 4S) 0.00001 4.10493 5 C 1 px Val( 2p) 0.59631 -0.02792 6 C 1 px Ryd( 3p) 0.00237 1.14295 7 C 1 py Val( 2p) 0.51973 -0.01299 8 C 1 py Ryd( 3p) 0.00232 0.70970 9 C 1 pz Val( 2p) 0.78333 -0.12339 10 C 1 pz Ryd( 3p) 0.00403 0.63383 11 C 1 dxy Ryd( 3d) 0.00032 2.46106 12 C 1 dxz Ryd( 3d) 0.00013 1.91613 13 C 1 dyz Ryd( 3d) 0.00014 1.94029 14 C 1 dx2y2 Ryd( 3d) 0.00033 2.56695 15 C 1 dz2 Ryd( 3d) 0.00010 2.35475 16 C 2 S Cor( 1S) 0.99955 -10.02897 17 C 2 S Val( 2S) 0.47964 -0.15433 18 C 2 S Ryd( 3S) 0.00033 1.20266 19 C 2 S Ryd( 4S) 0.00001 4.08085 20 C 2 px Val( 2p) 0.54753 -0.02839 21 C 2 px Ryd( 3p) 0.00225 0.79508 22 C 2 py Val( 2p) 0.58440 -0.03224 23 C 2 py Ryd( 3p) 0.00220 1.04486 24 C 2 pz Val( 2p) 0.47148 -0.07780 25 C 2 pz Ryd( 3p) 0.00051 0.63830 26 C 2 dxy Ryd( 3d) 0.00026 2.55642 27 C 2 dxz Ryd( 3d) 0.00074 1.96881 28 C 2 dyz Ryd( 3d) 0.00030 1.92244 29 C 2 dx2y2 Ryd( 3d) 0.00033 2.51916 30 C 2 dz2 Ryd( 3d) 0.00021 2.35967 31 C 3 S Cor( 1S) 0.99956 -10.07496 32 C 3 S Val( 2S) 0.46933 -0.17110 33 C 3 S Ryd( 3S) 0.00067 0.96628 34 C 3 S Ryd( 4S) 0.00004 4.07988 35 C 3 px Val( 2p) 0.53404 -0.03218 36 C 3 px Ryd( 3p) 0.00295 0.72665 37 C 3 py Val( 2p) 0.48835 -0.02072 38 C 3 py Ryd( 3p) 0.00249 0.93752 39 C 3 pz Val( 2p) 0.65415 -0.12792 40 C 3 pz Ryd( 3p) 0.00293 0.59900 41 C 3 dxy Ryd( 3d) 0.00060 2.56416 42 C 3 dxz Ryd( 3d) 0.00056 1.95038 43 C 3 dyz Ryd( 3d) 0.00041 1.90871 44 C 3 dx2y2 Ryd( 3d) 0.00036 2.46682 45 C 3 dz2 Ryd( 3d) 0.00017 2.35151 46 C 4 S Cor( 1S) 0.99956 -10.07495 47 C 4 S Val( 2S) 0.46933 -0.17109 48 C 4 S Ryd( 3S) 0.00067 0.96628 49 C 4 S Ryd( 4S) 0.00004 4.07986 50 C 4 px Val( 2p) 0.53402 -0.03217 51 C 4 px Ryd( 3p) 0.00295 0.72660 52 C 4 py Val( 2p) 0.48837 -0.02072 53 C 4 py Ryd( 3p) 0.00249 0.93758 54 C 4 pz Val( 2p) 0.65417 -0.12792 55 C 4 pz Ryd( 3p) 0.00293 0.59900 56 C 4 dxy Ryd( 3d) 0.00060 2.56413 57 C 4 dxz Ryd( 3d) 0.00056 1.95037 58 C 4 dyz Ryd( 3d) 0.00041 1.90872 59 C 4 dx2y2 Ryd( 3d) 0.00036 2.46686 60 C 4 dz2 Ryd( 3d) 0.00017 2.35150 61 C 5 S Cor( 1S) 0.99955 -10.02897 62 C 5 S Val( 2S) 0.47964 -0.15432 63 C 5 S Ryd( 3S) 0.00033 1.20271 64 C 5 S Ryd( 4S) 0.00001 4.08081 65 C 5 px Val( 2p) 0.54753 -0.02839 66 C 5 px Ryd( 3p) 0.00225 0.79509 67 C 5 py Val( 2p) 0.58440 -0.03224 68 C 5 py Ryd( 3p) 0.00220 1.04485 69 C 5 pz Val( 2p) 0.47148 -0.07780 70 C 5 pz Ryd( 3p) 0.00051 0.63830 71 C 5 dxy Ryd( 3d) 0.00026 2.55643 72 C 5 dxz Ryd( 3d) 0.00074 1.96880 73 C 5 dyz Ryd( 3d) 0.00030 1.92246 74 C 5 dx2y2 Ryd( 3d) 0.00033 2.51916 75 C 5 dz2 Ryd( 3d) 0.00021 2.35968 76 H 6 S Val( 1S) 0.37596 0.11884 77 H 6 S Ryd( 2S) 0.00032 0.58871 78 H 6 px Ryd( 2p) 0.00019 3.05757 79 H 6 py Ryd( 2p) 0.00002 2.55108 80 H 6 pz Ryd( 2p) 0.00016 2.25915 81 H 7 S Val( 1S) 0.37989 0.10551 82 H 7 S Ryd( 2S) 0.00035 0.58262 83 H 7 px Ryd( 2p) 0.00008 2.64762 84 H 7 py Ryd( 2p) 0.00017 2.92706 85 H 7 pz Ryd( 2p) 0.00006 2.24483 86 H 8 S Val( 1S) 0.38120 0.08866 87 H 8 S Ryd( 2S) 0.00035 0.56115 88 H 8 px Ryd( 2p) 0.00007 2.66916 89 H 8 py Ryd( 2p) 0.00015 2.89097 90 H 8 pz Ryd( 2p) 0.00013 2.23029 91 H 9 S Val( 1S) 0.28171 0.14350 92 H 9 S Ryd( 2S) 0.00069 0.55242 93 H 9 px Ryd( 2p) 0.00028 3.07061 94 H 9 py Ryd( 2p) 0.00007 2.52222 95 H 9 pz Ryd( 2p) 0.00037 2.25640 96 H 10 S Val( 1S) 0.38120 0.08866 97 H 10 S Ryd( 2S) 0.00035 0.56115 98 H 10 px Ryd( 2p) 0.00007 2.66911 99 H 10 py Ryd( 2p) 0.00015 2.89104 100 H 10 pz Ryd( 2p) 0.00013 2.23029 101 H 11 S Val( 1S) 0.37989 0.10551 102 H 11 S Ryd( 2S) 0.00035 0.58262 103 H 11 px Ryd( 2p) 0.00008 2.64764 104 H 11 py Ryd( 2p) 0.00017 2.92704 105 H 11 pz Ryd( 2p) 0.00006 2.24483 106 N 12 S Cor( 1S) 0.99972 -14.20212 107 N 12 S Val( 2S) 0.62707 -0.53056 108 N 12 S Ryd( 3S) 0.00008 1.40020 109 N 12 S Ryd( 4S) 0.00001 3.93363 110 N 12 px Val( 2p) 0.69740 -0.22858 111 N 12 px Ryd( 3p) 0.00160 1.40469 112 N 12 py Val( 2p) 0.64530 -0.22229 113 N 12 py Ryd( 3p) 0.00095 1.04659 114 N 12 pz Val( 2p) 0.94506 -0.26675 115 N 12 pz Ryd( 3p) 0.00380 0.77422 116 N 12 dxy Ryd( 3d) 0.00022 2.52571 117 N 12 dxz Ryd( 3d) 0.00018 1.90013 118 N 12 dyz Ryd( 3d) 0.00026 1.91790 119 N 12 dx2y2 Ryd( 3d) 0.00032 2.66378 120 N 12 dz2 Ryd( 3d) 0.00021 2.31630 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.40047 0.99959 2.39089 0.00999 3.40047 C 2 -0.08974 0.99955 2.08305 0.00714 3.08974 C 3 -0.15659 0.99956 2.14586 0.01118 3.15659 C 4 -0.15662 0.99956 2.14588 0.01118 3.15662 C 5 -0.08974 0.99955 2.08304 0.00714 3.08974 H 6 0.12335 0.00000 0.37596 0.00069 0.37665 H 7 0.11945 0.00000 0.37989 0.00066 0.38055 H 8 0.11810 0.00000 0.38120 0.00070 0.38190 H 9 0.21689 0.00000 0.28171 0.00139 0.28311 H 10 0.11810 0.00000 0.38120 0.00070 0.38190 H 11 0.11945 0.00000 0.37989 0.00066 0.38055 N 12 -0.42219 0.99972 2.91484 0.00763 3.92219 ======================================================================= * Total * -0.50000 5.99753 15.94340 0.05907 22.00000 Natural Population -------------------------------------------------------- Core 5.99753 ( 99.9588% of 6) Valence 15.94340 ( 99.6463% of 16) Natural Minimal Basis 21.94093 ( 99.7315% of 22) Natural Rydberg Basis 0.05907 ( 0.2685% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.49)2p( 1.90)3p( 0.01) C 2 [core]2S( 0.48)2p( 1.60) C 3 [core]2S( 0.47)2p( 1.68)3p( 0.01) C 4 [core]2S( 0.47)2p( 1.68)3p( 0.01) C 5 [core]2S( 0.48)2p( 1.60) H 6 1S( 0.38) H 7 1S( 0.38) H 8 1S( 0.38) H 9 1S( 0.28) H 10 1S( 0.38) H 11 1S( 0.38) N 12 [core]2S( 0.63)2p( 2.29)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 21.39629 0.60371 6 14 0 2 1 2 0.03 2(2) 0.90 21.39625 0.60375 6 14 0 2 1 2 0.03 3(1) 0.80 21.39629 0.60371 6 14 0 2 1 2 0.03 4(2) 0.80 21.39625 0.60375 6 14 0 2 1 2 0.03 5(1) 0.70 21.34376 0.65624 6 13 0 3 0 3 0.20 6(2) 0.70 21.34376 0.65624 6 13 0 3 0 3 0.20 7(1) 0.60 18.04507 3.95493 6 4 0 12 0 10 0.24 8(2) 0.60 18.04507 3.95493 6 4 0 12 0 10 0.24 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000060) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000060) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. 9(1) 0.50 17.08029 4.91971 6 3 0 13 0 13 0.43 10(2) 0.50 16.96944 5.03056 6 2 0 14 0 12 0.30 11(3) 0.50 17.08029 4.91971 6 3 0 13 0 13 0.43 12(4) 0.50 17.08030 4.91970 6 3 0 13 0 13 0.43 13(5) 0.50 16.96944 5.03056 6 2 0 14 0 12 0.30 14(6) 0.50 17.08029 4.91971 6 3 0 13 0 13 0.43 15(7) 0.50 17.08030 4.91970 6 3 0 13 0 13 0.43 16(8) 0.50 16.96944 5.03056 6 2 0 14 0 12 0.30 17(9) 0.50 17.08029 4.91971 6 3 0 13 0 13 0.43 18(1) 0.90 21.39629 0.60371 6 14 0 2 1 2 0.03 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99754 ( 99.959% of 6) Valence Lewis 15.39876 ( 96.242% of 16) ================== ============================ Total Lewis 21.39629 ( 97.256% of 22) ----------------------------------------------------- Valence non-Lewis 0.56234 ( 2.556% of 22) Rydberg non-Lewis 0.04137 ( 0.188% of 22) ================== ============================ Total non-Lewis 0.60371 ( 2.744% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99017) BD ( 1) C 1 - C 2 ( 49.58%) 0.7041* C 1 s( 34.22%)p 1.92( 65.75%)d 0.00( 0.04%) 0.0000 0.5849 -0.0049 0.0012 -0.3968 0.0171 0.7060 0.0350 0.0000 0.0000 -0.0161 0.0000 0.0000 -0.0058 -0.0081 ( 50.42%) 0.7101* C 2 s( 35.00%)p 1.86( 64.97%)d 0.00( 0.04%) 0.0000 0.5916 -0.0045 0.0009 0.4362 0.0324 -0.6770 0.0063 0.0000 0.0000 -0.0117 0.0000 0.0000 -0.0087 -0.0117 2. (0.99017) BD ( 1) C 1 - C 5 ( 49.58%) 0.7041* C 1 s( 34.22%)p 1.92( 65.75%)d 0.00( 0.04%) 0.0000 0.5849 -0.0049 0.0012 -0.3967 0.0171 -0.7061 -0.0350 0.0000 0.0000 0.0161 0.0000 0.0000 -0.0058 -0.0081 ( 50.42%) 0.7101* C 5 s( 35.00%)p 1.86( 64.96%)d 0.00( 0.04%) 0.0000 0.5916 -0.0045 0.0009 0.4361 0.0324 0.6770 -0.0063 -0.0001 0.0000 0.0117 0.0000 0.0000 -0.0087 -0.0117 3. (0.90111) BD ( 2) C 1 - C 5 ( 78.74%) 0.8873* C 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0313 0.0000 -0.0093 -0.0031 0.0000 0.0000 ( 21.26%) 0.4611* C 5 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0003 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.9991 0.0162 0.0000 0.0176 0.0353 0.0000 0.0000 4. (0.99237) BD ( 1) C 1 - H 6 ( 62.39%) 0.7899* C 1 s( 31.54%)p 2.17( 68.43%)d 0.00( 0.03%) -0.0003 0.5614 0.0133 0.0000 0.8272 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0159 -0.0069 ( 37.61%) 0.6133* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0036 -0.0218 0.0000 0.0000 5. (0.99661) BD ( 1) C 2 - C 3 ( 39.39%) 0.6277* C 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0006 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.9992 -0.0183 0.0000 -0.0346 0.0025 0.0000 0.0000 ( 60.61%) 0.7785* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0007 0.0000 0.0000 0.0008 0.0000 -0.0001 0.0000 0.9990 -0.0374 0.0000 0.0227 0.0021 0.0000 0.0000 6. (0.99148) BD ( 2) C 2 - C 3 ( 49.73%) 0.7052* C 2 s( 35.44%)p 1.82( 64.52%)d 0.00( 0.04%) 0.0000 0.5952 -0.0124 -0.0002 -0.8025 -0.0227 0.0023 0.0259 -0.0010 0.0000 0.0027 0.0000 0.0000 0.0167 -0.0115 ( 50.27%) 0.7090* C 3 s( 40.26%)p 1.48( 59.71%)d 0.00( 0.03%) 0.0000 0.6345 -0.0019 0.0039 0.7720 0.0148 -0.0021 0.0286 -0.0011 0.0000 -0.0043 0.0000 0.0000 0.0164 -0.0071 7. (0.98898) BD ( 1) C 2 - H 7 ( 61.92%) 0.7869* C 2 s( 29.54%)p 2.38( 70.42%)d 0.00( 0.04%) -0.0004 0.5433 0.0125 -0.0010 0.4045 -0.0030 0.7351 -0.0142 0.0000 0.0000 0.0126 0.0000 0.0000 -0.0101 -0.0115 ( 38.08%) 0.6171* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0106 -0.0200 0.0000 8. (0.99151) BD ( 1) C 3 - H 8 ( 61.87%) 0.7866* C 3 s( 32.35%)p 2.09( 67.61%)d 0.00( 0.04%) -0.0004 0.5685 0.0187 -0.0016 -0.4651 0.0107 0.6779 -0.0112 0.0000 0.0000 -0.0175 0.0000 0.0000 -0.0038 -0.0080 ( 38.13%) 0.6175* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0029 0.0115 -0.0194 0.0000 9. (0.99431) BD ( 1) C 3 - N 12 ( 37.38%) 0.6114* C 3 s( 27.45%)p 2.64( 72.43%)d 0.00( 0.11%) -0.0001 0.5233 -0.0269 -0.0019 -0.4297 -0.0531 -0.7322 -0.0282 -0.0001 0.0000 0.0251 0.0000 0.0000 -0.0152 -0.0167 ( 62.62%) 0.7913* N 12 s( 35.78%)p 1.79( 64.19%)d 0.00( 0.02%) 0.0000 0.5982 -0.0011 0.0009 0.3765 -0.0158 0.7069 0.0170 0.0001 0.0000 0.0099 0.0000 0.0000 -0.0056 -0.0105 10. (0.99148) BD ( 1) C 4 - C 5 ( 50.27%) 0.7090* C 4 s( 40.26%)p 1.48( 59.71%)d 0.00( 0.03%) 0.0000 0.6345 -0.0019 0.0039 0.7720 0.0148 0.0022 -0.0286 -0.0012 0.0000 0.0043 0.0000 0.0000 0.0164 -0.0071 ( 49.73%) 0.7052* C 5 s( 35.44%)p 1.82( 64.52%)d 0.00( 0.04%) 0.0000 0.5952 -0.0124 -0.0002 -0.8025 -0.0227 -0.0023 -0.0259 -0.0005 0.0000 -0.0027 0.0000 0.0000 0.0167 -0.0115 11. (0.99151) BD ( 1) C 4 - H 10 ( 61.87%) 0.7866* C 4 s( 32.35%)p 2.09( 67.61%)d 0.00( 0.04%) 0.0004 -0.5685 -0.0187 0.0016 0.4651 -0.0107 0.6779 -0.0112 0.0000 0.0000 -0.0175 0.0000 0.0000 0.0038 0.0080 ( 38.13%) 0.6175* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0029 -0.0114 -0.0194 0.0000 12. (0.99431) BD ( 1) C 4 - N 12 ( 37.38%) 0.6114* C 4 s( 27.45%)p 2.64( 72.43%)d 0.00( 0.11%) -0.0001 0.5233 -0.0269 -0.0019 -0.4298 -0.0531 0.7321 0.0282 -0.0001 0.0000 -0.0251 0.0000 0.0000 -0.0152 -0.0167 ( 62.62%) 0.7913* N 12 s( 35.79%)p 1.79( 64.19%)d 0.00( 0.02%) 0.0000 0.5982 -0.0011 0.0009 0.3765 -0.0158 -0.7068 -0.0170 0.0001 0.0000 -0.0099 0.0000 0.0000 -0.0056 -0.0105 13. (0.98898) BD ( 1) C 5 - H 11 ( 61.92%) 0.7869* C 5 s( 29.54%)p 2.38( 70.42%)d 0.00( 0.04%) 0.0004 -0.5433 -0.0125 0.0010 -0.4045 0.0030 0.7351 -0.0142 0.0000 0.0000 0.0126 0.0000 0.0000 0.0101 0.0115 ( 38.08%) 0.6171* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0106 -0.0200 0.0000 14. (0.99492) BD ( 1) H 9 - N 12 ( 27.95%) 0.5287* H 9 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0056 -0.0307 0.0000 0.0000 ( 72.05%) 0.8488* N 12 s( 28.35%)p 2.53( 71.62%)d 0.00( 0.03%) 0.0002 -0.5325 -0.0025 0.0007 0.8463 0.0053 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0129 0.0093 15. (0.99959) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (0.99956) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.99956) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.99956) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99956) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.99972) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.65542) LP ( 1) C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0008 0.0000 0.0000 0.0009 0.0000 0.0001 0.0000 0.9990 -0.0398 0.0000 0.0185 -0.0007 0.0000 0.0000 22. (0.94541) LP ( 1) N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0003 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.9998 0.0193 0.0000 0.0022 0.0000 0.0000 0.0000 23. (0.00273) RY*( 1) C 1 s( 0.00%)p 1.00( 96.30%)d 0.04( 3.70%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0004 0.0000 0.0000 0.0289 0.9809 0.0000 -0.1919 -0.0124 -0.0001 0.0000 24. (0.00232) RY*( 2) C 1 s( 0.87%)p99.99( 92.82%)d 7.20( 6.30%) 0.0000 -0.0163 0.0907 0.0159 0.0196 0.9633 0.0000 0.0001 0.0000 -0.0004 0.0000 0.0001 0.0000 -0.2497 0.0262 25. (0.00120) RY*( 3) C 1 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0464 0.9915 0.0000 0.0000 0.1218 0.0000 0.0000 0.0000 0.0000 26. (0.00015) RY*( 4) C 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0035 0.0122 0.0001 -0.0019 0.9999 0.0000 0.0000 27. (0.00008) RY*( 5) C 1 s( 97.42%)p 0.00( 0.33%)d 0.02( 2.26%) 28. (0.00004) RY*( 6) C 1 s( 0.00%)p 1.00( 1.54%)d64.13( 98.46%) 29. (0.00003) RY*( 7) C 1 s( 37.08%)p 0.02( 0.69%)d 1.68( 62.24%) 30. (0.00000) RY*( 8) C 1 s( 56.12%)p 0.00( 0.00%)d 0.78( 43.87%) 31. (0.00001) RY*( 9) C 1 s( 8.54%)p 0.72( 6.18%)d 9.99( 85.28%) 32. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 3.69%)d26.10( 96.31%) 33. (0.00231) RY*( 1) C 2 s( 1.31%)p70.97( 92.95%)d 4.38( 5.74%) 0.0000 -0.0099 0.1139 0.0048 0.0011 0.5897 0.0276 0.7622 0.0000 0.0000 -0.1871 -0.0001 0.0000 0.1476 0.0250 34. (0.00124) RY*( 2) C 2 s( 0.00%)p 1.00( 29.82%)d 2.35( 70.18%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0005 0.0000 -0.0005 -0.0344 -0.5450 0.0001 -0.6700 0.5029 0.0000 0.0000 35. (0.00114) RY*( 3) C 2 s( 0.38%)p99.99( 98.72%)d 2.34( 0.90%) 0.0000 0.0040 0.0566 0.0246 -0.0383 0.7837 0.0083 -0.6095 0.0000 0.0004 0.0720 0.0005 -0.0004 0.0614 0.0037 36. (0.00012) RY*( 4) C 2 s( 0.00%)p 1.00( 65.05%)d 0.54( 34.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0057 0.8065 0.0001 -0.5833 0.0966 0.0000 -0.0001 37. (0.00013) RY*( 5) C 2 s( 87.94%)p 0.00( 0.42%)d 0.13( 11.64%) 0.0000 0.0026 0.9356 0.0638 -0.0177 -0.0594 -0.0146 -0.0117 0.0000 0.0000 0.0678 0.0001 0.0000 -0.3336 -0.0235 38. (0.00003) RY*( 6) C 2 s( 7.69%)p 0.23( 1.76%)d11.78( 90.56%) 39. (0.00001) RY*( 7) C 2 s( 99.35%)p 0.00( 0.02%)d 0.01( 0.63%) 40. (0.00001) RY*( 8) C 2 s( 0.00%)p 1.00( 5.25%)d18.04( 94.75%) 41. (0.00000) RY*( 9) C 2 s( 3.18%)p 1.95( 6.20%)d28.54( 90.63%) 42. (0.00001) RY*(10) C 2 s( 0.18%)p 0.18( 0.03%)d99.99( 99.79%) 43. (0.00263) RY*( 1) C 3 s( 0.16%)p99.99( 92.02%)d47.46( 7.82%) 0.0000 -0.0068 0.0400 -0.0016 -0.0054 -0.7194 0.0298 0.6339 0.0000 -0.0010 0.2420 0.0003 0.0005 0.1398 0.0092 44. (0.00244) RY*( 2) C 3 s( 0.00%)p 1.00( 76.36%)d 0.31( 23.64%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0010 0.0000 0.0006 0.0398 0.8729 0.0003 -0.2786 -0.3985 0.0002 0.0000 45. (0.00121) RY*( 3) C 3 s( 0.08%)p99.99( 97.49%)d31.32( 2.43%) 0.0000 -0.0111 0.0255 -0.0007 0.0464 -0.6681 0.0353 -0.7247 0.0000 -0.0003 -0.1329 0.0000 0.0000 0.0678 -0.0452 46. (0.00023) RY*( 4) C 3 s( 88.53%)p 0.01( 0.71%)d 0.12( 10.76%) 0.0000 0.0062 0.9401 0.0390 -0.0094 0.0277 -0.0433 0.0660 0.0000 0.0012 -0.3035 0.0022 0.0008 0.1046 0.0678 47. (0.00021) RY*( 5) C 3 s( 0.00%)p 1.00( 17.06%)d 4.86( 82.94%) 0.0000 0.0000 0.0025 0.0002 0.0000 0.0001 -0.0001 0.0003 0.0047 -0.4131 -0.0007 -0.8584 -0.3043 0.0001 0.0002 48. (0.00009) RY*( 6) C 3 s( 6.55%)p 0.17( 1.13%)d14.11( 92.33%) 49. (0.00003) RY*( 7) C 3 s( 86.67%)p 0.00( 0.30%)d 0.15( 13.03%) 50. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 6.63%)d14.08( 93.37%) 51. (0.00001) RY*( 9) C 3 s( 8.54%)p 0.95( 8.09%)d 9.76( 83.37%) 52. (0.00000) RY*(10) C 3 s( 9.41%)p 0.05( 0.52%)d 9.57( 90.07%) 53. (0.00263) RY*( 1) C 4 s( 0.16%)p99.99( 92.02%)d47.50( 7.82%) 0.0000 -0.0068 0.0400 -0.0016 -0.0054 -0.7193 -0.0298 -0.6339 0.0000 -0.0009 -0.2419 0.0003 -0.0004 0.1399 0.0092 54. (0.00244) RY*( 2) C 4 s( 0.00%)p 1.00( 76.32%)d 0.31( 23.68%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0009 0.0000 -0.0005 0.0402 0.8727 -0.0002 -0.2790 0.3986 0.0001 0.0000 55. (0.00121) RY*( 3) C 4 s( 0.08%)p99.99( 97.49%)d31.42( 2.43%) 0.0000 -0.0111 0.0255 -0.0007 0.0464 -0.6681 -0.0353 0.7247 0.0000 -0.0003 0.1329 0.0000 0.0000 0.0678 -0.0452 56. (0.00023) RY*( 4) C 4 s( 88.53%)p 0.01( 0.71%)d 0.12( 10.76%) 0.0000 0.0062 0.9401 0.0390 -0.0094 0.0276 0.0433 -0.0660 0.0000 0.0006 0.3035 0.0010 -0.0003 0.1046 0.0678 57. (0.00020) RY*( 5) C 4 s( 0.00%)p 1.00( 17.06%)d 4.86( 82.94%) 0.0000 0.0000 0.0011 0.0001 0.0000 0.0001 0.0001 -0.0002 -0.0004 -0.4130 0.0003 -0.8588 0.3030 0.0000 0.0001 58. (0.00009) RY*( 6) C 4 s( 6.55%)p 0.17( 1.13%)d14.10( 92.33%) 59. (0.00003) RY*( 7) C 4 s( 86.67%)p 0.00( 0.30%)d 0.15( 13.03%) 60. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 6.65%)d14.03( 93.35%) 61. (0.00001) RY*( 9) C 4 s( 7.58%)p 1.09( 8.24%)d11.10( 84.18%) 62. (0.00000) RY*(10) C 4 s( 10.37%)p 0.04( 0.37%)d 8.61( 89.26%) 63. (0.00265) RY*( 1) C 5 s( 0.00%)p 1.00( 28.85%)d 2.47( 71.15%) 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0004 0.0000 -0.0003 0.0385 -0.5357 0.0001 -0.6738 -0.5075 0.0001 0.0000 64. (0.00231) RY*( 2) C 5 s( 1.31%)p70.99( 92.95%)d 4.39( 5.74%) 0.0000 -0.0099 0.1139 0.0048 0.0011 0.5897 -0.0276 -0.7622 0.0000 0.0003 0.1871 0.0003 0.0003 0.1476 0.0250 65. (0.00114) RY*( 3) C 5 s( 0.38%)p99.99( 98.72%)d 2.35( 0.90%) 0.0000 0.0040 0.0566 0.0246 -0.0383 0.7837 -0.0083 0.6095 0.0000 0.0000 -0.0720 0.0001 0.0001 0.0615 0.0037 66. (0.00013) RY*( 4) C 5 s( 87.94%)p 0.00( 0.42%)d 0.13( 11.64%) 0.0000 0.0026 0.9356 0.0638 -0.0177 -0.0593 0.0146 0.0117 0.0000 0.0001 -0.0678 0.0000 0.0000 -0.3335 -0.0235 67. (0.00011) RY*( 5) C 5 s( 0.00%)p 1.00( 66.01%)d 0.51( 33.99%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.8125 0.0001 0.5755 0.0936 0.0000 0.0001 68. (0.00003) RY*( 6) C 5 s( 7.68%)p 0.23( 1.76%)d11.79( 90.56%) 69. (0.00001) RY*( 7) C 5 s( 99.35%)p 0.00( 0.02%)d 0.01( 0.63%) 70. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 5.30%)d17.87( 94.70%) 71. (0.00000) RY*( 9) C 5 s( 3.18%)p 1.95( 6.20%)d28.53( 90.63%) 72. (0.00001) RY*(10) C 5 s( 0.18%)p 0.17( 0.03%)d99.99( 99.79%) 73. (0.00032) RY*( 1) H 6 s(100.00%)p 0.00( 0.00%) -0.0034 1.0000 0.0064 0.0000 0.0000 74. (0.00016) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 75. (0.00002) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 76. (0.00001) RY*( 4) H 6 s( 0.05%)p99.99( 99.95%) 77. (0.00035) RY*( 1) H 7 s( 99.87%)p 0.00( 0.13%) -0.0014 0.9994 -0.0169 -0.0317 0.0000 78. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 79. (0.00004) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 80. (0.00001) RY*( 4) H 7 s( 0.18%)p99.99( 99.82%) 81. (0.00035) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) -0.0022 0.9990 0.0133 0.0435 0.0001 82. (0.00013) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0000 0.0001 -1.0000 83. (0.00002) RY*( 3) H 8 s( 0.05%)p99.99( 99.95%) 84. (0.00001) RY*( 4) H 8 s( 0.21%)p99.99( 99.79%) 85. (0.00069) RY*( 1) H 9 s( 99.93%)p 0.00( 0.07%) 0.0064 0.9996 -0.0264 0.0000 0.0013 86. (0.00037) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0012 -0.0003 0.0000 -1.0000 87. (0.00007) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 88. (0.00001) RY*( 4) H 9 s( 0.16%)p99.99( 99.84%) 89. (0.00035) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) -0.0022 0.9990 0.0133 -0.0435 0.0001 90. (0.00013) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 0.0000 1.0000 91. (0.00002) RY*( 3) H 10 s( 0.05%)p99.99( 99.95%) 92. (0.00001) RY*( 4) H 10 s( 0.21%)p99.99( 99.79%) 93. (0.00035) RY*( 1) H 11 s( 99.87%)p 0.00( 0.13%) -0.0014 0.9994 -0.0169 0.0316 0.0000 94. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 95. (0.00004) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 96. (0.00001) RY*( 4) H 11 s( 0.18%)p99.99( 99.82%) 97. (0.00362) RY*( 1) N 12 s( 0.00%)p 1.00( 95.17%)d 0.05( 4.83%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0194 0.9754 0.0000 0.2198 0.0000 0.0000 0.0001 98. (0.00150) RY*( 2) N 12 s( 0.32%)p99.99( 88.51%)d35.08( 11.17%) 0.0000 0.0198 0.0526 0.0050 0.0122 0.9407 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.3324 -0.0354 99. (0.00066) RY*( 3) N 12 s( 0.00%)p 1.00( 91.10%)d 0.10( 8.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0188 0.9543 0.0000 0.0000 -0.2984 0.0000 -0.0001 0.0000 0.0000 100. (0.00026) RY*( 4) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 1.0000 0.0000 0.0000 101. (0.00009) RY*( 5) N 12 s( 82.53%)p 0.01( 1.02%)d 0.20( 16.45%) 102. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 8.92%)d10.21( 91.08%) 103. (0.00001) RY*( 7) N 12 s( 0.00%)p 1.00( 4.83%)d19.71( 95.17%) 104. (0.00001) RY*( 8) N 12 s( 99.93%)p 0.00( 0.00%)d 0.00( 0.07%) 105. (0.00001) RY*( 9) N 12 s( 3.70%)p 2.75( 10.18%)d23.30( 86.13%) 106. (0.00001) RY*(10) N 12 s( 13.60%)p 0.02( 0.27%)d 6.33( 86.13%) 107. (0.00691) BD*( 1) C 1 - C 2 ( 50.42%) 0.7101* C 1 s( 34.22%)p 1.92( 65.75%)d 0.00( 0.04%) 0.0000 0.5849 -0.0049 0.0012 -0.3968 0.0171 0.7060 0.0350 0.0000 0.0000 -0.0161 0.0000 0.0000 -0.0058 -0.0081 ( 49.58%) -0.7041* C 2 s( 35.00%)p 1.86( 64.97%)d 0.00( 0.04%) 0.0000 0.5916 -0.0045 0.0009 0.4362 0.0324 -0.6770 0.0063 0.0000 0.0000 -0.0117 0.0000 0.0000 -0.0087 -0.0117 108. (0.00691) BD*( 1) C 1 - C 5 ( 50.42%) 0.7101* C 1 s( 34.22%)p 1.92( 65.75%)d 0.00( 0.04%) 0.0000 0.5849 -0.0049 0.0012 -0.3967 0.0171 -0.7061 -0.0350 0.0000 0.0000 0.0161 0.0000 0.0000 -0.0058 -0.0081 ( 49.58%) -0.7041* C 5 s( 35.00%)p 1.86( 64.96%)d 0.00( 0.04%) 0.0000 0.5916 -0.0045 0.0009 0.4361 0.0324 0.6770 -0.0063 -0.0001 0.0000 0.0117 0.0000 0.0000 -0.0087 -0.0117 109. (0.35391) BD*( 2) C 1 - C 5 ( 21.26%) 0.4611* C 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0313 0.0000 0.0093 0.0031 0.0000 0.0000 ( 78.74%) -0.8873* C 5 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 -0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.9991 -0.0162 0.0000 -0.0176 -0.0353 0.0000 0.0000 110. (0.00462) BD*( 1) C 1 - H 6 ( 37.61%) 0.6133* C 1 s( 31.54%)p 2.17( 68.43%)d 0.00( 0.03%) 0.0003 -0.5614 -0.0133 0.0000 -0.8272 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0159 0.0069 ( 62.39%) -0.7899* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0036 0.0218 0.0000 0.0000 111. (0.13045) BD*( 1) C 2 - C 3 ( 60.61%) 0.7785* C 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0006 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.9992 -0.0183 0.0000 -0.0346 0.0025 0.0000 0.0000 ( 39.39%) -0.6277* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0007 0.0000 0.0000 0.0008 0.0000 -0.0001 0.0000 0.9990 -0.0374 0.0000 0.0227 0.0021 0.0000 0.0000 112. (0.00631) BD*( 2) C 2 - C 3 ( 50.27%) 0.7090* C 2 s( 35.44%)p 1.82( 64.52%)d 0.00( 0.04%) 0.0000 0.5952 -0.0124 -0.0002 -0.8025 -0.0227 0.0023 0.0259 -0.0010 0.0000 0.0027 0.0000 0.0000 0.0167 -0.0115 ( 49.73%) -0.7052* C 3 s( 40.26%)p 1.48( 59.71%)d 0.00( 0.03%) 0.0000 0.6345 -0.0019 0.0039 0.7720 0.0148 -0.0021 0.0286 -0.0011 0.0000 -0.0043 0.0000 0.0000 0.0164 -0.0071 113. (0.00568) BD*( 1) C 2 - H 7 ( 38.08%) 0.6171* C 2 s( 29.54%)p 2.38( 70.42%)d 0.00( 0.04%) 0.0004 -0.5433 -0.0125 0.0010 -0.4045 0.0030 -0.7351 0.0142 0.0000 0.0000 -0.0126 0.0000 0.0000 0.0101 0.0115 ( 61.92%) -0.7869* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0106 0.0200 0.0000 114. (0.00534) BD*( 1) C 3 - H 8 ( 38.13%) 0.6175* C 3 s( 32.35%)p 2.09( 67.61%)d 0.00( 0.04%) 0.0004 -0.5685 -0.0187 0.0016 0.4651 -0.0107 -0.6779 0.0112 0.0000 0.0000 0.0175 0.0000 0.0000 0.0038 0.0080 ( 61.87%) -0.7866* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0029 -0.0115 0.0194 0.0000 115. (0.00972) BD*( 1) C 3 - N 12 ( 62.62%) 0.7913* C 3 s( 27.45%)p 2.64( 72.43%)d 0.00( 0.11%) -0.0001 0.5233 -0.0269 -0.0019 -0.4297 -0.0531 -0.7322 -0.0282 -0.0001 0.0000 0.0251 0.0000 0.0000 -0.0152 -0.0167 ( 37.38%) -0.6114* N 12 s( 35.78%)p 1.79( 64.19%)d 0.00( 0.02%) 0.0000 0.5982 -0.0011 0.0009 0.3765 -0.0158 0.7069 0.0170 0.0001 0.0000 0.0099 0.0000 0.0000 -0.0056 -0.0105 116. (0.00631) BD*( 1) C 4 - C 5 ( 49.73%) 0.7052* C 4 s( 40.26%)p 1.48( 59.71%)d 0.00( 0.03%) 0.0000 -0.6345 0.0019 -0.0039 -0.7720 -0.0148 -0.0022 0.0286 0.0012 0.0000 -0.0043 0.0000 0.0000 -0.0164 0.0071 ( 50.27%) -0.7090* C 5 s( 35.44%)p 1.82( 64.52%)d 0.00( 0.04%) 0.0000 -0.5952 0.0124 0.0002 0.8025 0.0227 0.0023 0.0259 0.0005 0.0000 0.0027 0.0000 0.0000 -0.0167 0.0115 117. (0.00534) BD*( 1) C 4 - H 10 ( 38.13%) 0.6175* C 4 s( 32.35%)p 2.09( 67.61%)d 0.00( 0.04%) -0.0004 0.5685 0.0187 -0.0016 -0.4651 0.0107 -0.6779 0.0112 0.0000 0.0000 0.0175 0.0000 0.0000 -0.0038 -0.0080 ( 61.87%) -0.7866* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0029 0.0114 0.0194 0.0000 118. (0.00972) BD*( 1) C 4 - N 12 ( 62.62%) 0.7913* C 4 s( 27.45%)p 2.64( 72.43%)d 0.00( 0.11%) -0.0001 0.5233 -0.0269 -0.0019 -0.4298 -0.0531 0.7321 0.0282 -0.0001 0.0000 -0.0251 0.0000 0.0000 -0.0152 -0.0167 ( 37.38%) -0.6114* N 12 s( 35.79%)p 1.79( 64.19%)d 0.00( 0.02%) 0.0000 0.5982 -0.0011 0.0009 0.3765 -0.0158 -0.7068 -0.0170 0.0001 0.0000 -0.0099 0.0000 0.0000 -0.0056 -0.0105 119. (0.00568) BD*( 1) C 5 - H 11 ( 38.08%) 0.6171* C 5 s( 29.54%)p 2.38( 70.42%)d 0.00( 0.04%) -0.0004 0.5433 0.0125 -0.0010 0.4045 -0.0030 -0.7351 0.0142 0.0000 0.0000 -0.0126 0.0000 0.0000 -0.0101 -0.0115 ( 61.92%) -0.7869* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0106 0.0200 0.0000 120. (0.00543) BD*( 1) H 9 - N 12 ( 72.05%) 0.8488* H 9 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0056 -0.0307 0.0000 0.0000 ( 27.95%) -0.5287* N 12 s( 28.35%)p 2.53( 71.62%)d 0.00( 0.03%) 0.0002 -0.5325 -0.0025 0.0007 0.8463 0.0053 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0129 0.0093 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 121.3 90.0 117.1 4.2 90.0 304.9 3.7 2. BD ( 1) C 1 - C 5 90.0 238.7 90.0 242.9 4.2 90.0 55.1 3.7 3. BD ( 2) C 1 - C 5 90.0 238.7 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 180.1 0.1 180.9 89.9 0.0 0.0 90.0 6. BD ( 2) C 2 - C 3 90.0 180.1 90.1 178.0 2.0 90.1 1.9 1.9 9. BD ( 1) C 3 - N 12 90.0 240.2 90.0 237.6 2.6 90.0 63.5 3.4 10. BD ( 1) C 4 - C 5 90.0 359.9 90.1 358.1 1.9 90.0 182.0 2.0 12. BD ( 1) C 4 - N 12 90.0 119.8 90.0 122.4 2.6 90.0 296.5 3.4 21. LP ( 1) C 4 -- -- 0.1 1.8 -- -- -- -- 22. LP ( 1) N 12 -- -- 180.0 0.0 -- -- -- -- 109. BD*( 2) C 1 - C 5 90.0 238.7 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 1) C 2 - C 3 90.0 180.1 0.1 180.9 89.9 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 45. RY*( 3) C 3 0.85 1.33 0.043 1. BD ( 1) C 1 - C 2 / 64. RY*( 2) C 5 0.48 1.91 0.038 1. BD ( 1) C 1 - C 2 / 65. RY*( 3) C 5 0.43 1.38 0.031 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 1 - C 5 0.76 1.22 0.038 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 1 - H 6 0.45 1.16 0.029 1. BD ( 1) C 1 - C 2 /112. BD*( 2) C 2 - C 3 1.33 1.28 0.052 1. BD ( 1) C 1 - C 2 /113. BD*( 1) C 2 - H 7 0.55 1.15 0.032 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 8 1.43 1.13 0.051 1. BD ( 1) C 1 - C 2 /119. BD*( 1) C 5 - H 11 1.25 1.15 0.048 2. BD ( 1) C 1 - C 5 / 33. RY*( 1) C 2 0.48 1.91 0.038 2. BD ( 1) C 1 - C 5 / 35. RY*( 3) C 2 0.43 1.38 0.031 2. BD ( 1) C 1 - C 5 / 55. RY*( 3) C 4 0.85 1.33 0.043 2. BD ( 1) C 1 - C 5 /107. BD*( 1) C 1 - C 2 0.76 1.22 0.038 2. BD ( 1) C 1 - C 5 /110. BD*( 1) C 1 - H 6 0.45 1.16 0.029 2. BD ( 1) C 1 - C 5 /113. BD*( 1) C 2 - H 7 1.25 1.15 0.048 2. BD ( 1) C 1 - C 5 /116. BD*( 1) C 4 - C 5 1.33 1.28 0.052 2. BD ( 1) C 1 - C 5 /117. BD*( 1) C 4 - H 10 1.43 1.13 0.051 2. BD ( 1) C 1 - C 5 /119. BD*( 1) C 5 - H 11 0.55 1.15 0.032 3. BD ( 2) C 1 - C 5 / 34. RY*( 2) C 2 0.95 1.79 0.055 3. BD ( 2) C 1 - C 5 /109. BD*( 2) C 1 - C 5 5.13 0.24 0.051 3. BD ( 2) C 1 - C 5 /111. BD*( 1) C 2 - C 3 18.68 0.27 0.091 4. BD ( 1) C 1 - H 6 / 33. RY*( 1) C 2 0.51 1.76 0.038 4. BD ( 1) C 1 - H 6 / 64. RY*( 2) C 5 0.51 1.76 0.038 4. BD ( 1) C 1 - H 6 /107. BD*( 1) C 1 - C 2 0.31 1.07 0.023 4. BD ( 1) C 1 - H 6 /108. BD*( 1) C 1 - C 5 0.31 1.07 0.023 4. BD ( 1) C 1 - H 6 /112. BD*( 2) C 2 - C 3 1.63 1.13 0.054 4. BD ( 1) C 1 - H 6 /116. BD*( 1) C 4 - C 5 1.63 1.13 0.054 5. BD ( 1) C 2 - C 3 / 23. RY*( 1) C 1 0.56 0.93 0.029 5. BD ( 1) C 2 - C 3 / 97. RY*( 1) N 12 0.86 1.07 0.038 5. BD ( 1) C 2 - C 3 /109. BD*( 2) C 1 - C 5 1.17 0.28 0.028 6. BD ( 2) C 2 - C 3 / 24. RY*( 2) C 1 0.36 1.99 0.034 6. BD ( 2) C 2 - C 3 / 25. RY*( 3) C 1 0.62 1.43 0.038 6. BD ( 2) C 2 - C 3 / 98. RY*( 2) N 12 0.30 2.33 0.034 6. BD ( 2) C 2 - C 3 / 99. RY*( 3) N 12 0.44 1.93 0.037 6. BD ( 2) C 2 - C 3 /107. BD*( 1) C 1 - C 2 1.32 1.28 0.052 6. BD ( 2) C 2 - C 3 /110. BD*( 1) C 1 - H 6 0.93 1.22 0.043 6. BD ( 2) C 2 - C 3 /113. BD*( 1) C 2 - H 7 0.61 1.20 0.034 6. BD ( 2) C 2 - C 3 /114. BD*( 1) C 3 - H 8 0.77 1.19 0.038 6. BD ( 2) C 2 - C 3 /115. BD*( 1) C 3 - N 12 0.48 1.16 0.030 6. BD ( 2) C 2 - C 3 /120. BD*( 1) H 9 - N 12 1.12 1.18 0.046 7. BD ( 1) C 2 - H 7 / 24. RY*( 2) C 1 0.53 1.79 0.039 7. BD ( 1) C 2 - H 7 / 43. RY*( 1) C 3 0.56 1.66 0.039 7. BD ( 1) C 2 - H 7 /107. BD*( 1) C 1 - C 2 0.31 1.07 0.023 7. BD ( 1) C 2 - H 7 /108. BD*( 1) C 1 - C 5 1.45 1.07 0.050 7. BD ( 1) C 2 - H 7 /112. BD*( 2) C 2 - C 3 0.51 1.13 0.031 7. BD ( 1) C 2 - H 7 /115. BD*( 1) C 3 - N 12 2.87 0.95 0.066 8. BD ( 1) C 3 - H 8 / 33. RY*( 1) C 2 0.72 1.79 0.045 8. BD ( 1) C 3 - H 8 / 98. RY*( 2) N 12 0.43 2.16 0.039 8. BD ( 1) C 3 - H 8 /107. BD*( 1) C 1 - C 2 1.91 1.10 0.058 8. BD ( 1) C 3 - H 8 /112. BD*( 2) C 2 - C 3 0.70 1.16 0.036 8. BD ( 1) C 3 - H 8 /118. BD*( 1) C 4 - N 12 1.98 0.98 0.056 9. BD ( 1) C 3 - N 12 / 35. RY*( 3) C 2 0.69 1.51 0.041 9. BD ( 1) C 3 - N 12 / 53. RY*( 1) C 4 0.80 1.94 0.050 9. BD ( 1) C 3 - N 12 / 55. RY*( 3) C 4 0.36 1.45 0.029 9. BD ( 1) C 3 - N 12 /112. BD*( 2) C 2 - C 3 0.55 1.41 0.035 9. BD ( 1) C 3 - N 12 /113. BD*( 1) C 2 - H 7 0.93 1.27 0.043 9. BD ( 1) C 3 - N 12 /117. BD*( 1) C 4 - H 10 0.75 1.26 0.039 9. BD ( 1) C 3 - N 12 /118. BD*( 1) C 4 - N 12 0.60 1.22 0.034 9. BD ( 1) C 3 - N 12 /120. BD*( 1) H 9 - N 12 0.26 1.25 0.023 10. BD ( 1) C 4 - C 5 / 24. RY*( 2) C 1 0.36 1.99 0.034 10. BD ( 1) C 4 - C 5 / 25. RY*( 3) C 1 0.62 1.43 0.038 10. BD ( 1) C 4 - C 5 / 98. RY*( 2) N 12 0.30 2.33 0.034 10. BD ( 1) C 4 - C 5 / 99. RY*( 3) N 12 0.44 1.93 0.037 10. BD ( 1) C 4 - C 5 /108. BD*( 1) C 1 - C 5 1.32 1.28 0.052 10. BD ( 1) C 4 - C 5 /110. BD*( 1) C 1 - H 6 0.93 1.22 0.043 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 0.77 1.19 0.038 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 4 - N 12 0.48 1.16 0.030 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 0.61 1.20 0.034 10. BD ( 1) C 4 - C 5 /120. BD*( 1) H 9 - N 12 1.12 1.18 0.046 11. BD ( 1) C 4 - H 10 / 64. RY*( 2) C 5 0.72 1.79 0.045 11. BD ( 1) C 4 - H 10 / 98. RY*( 2) N 12 0.43 2.16 0.039 11. BD ( 1) C 4 - H 10 /108. BD*( 1) C 1 - C 5 1.91 1.10 0.058 11. BD ( 1) C 4 - H 10 /115. BD*( 1) C 3 - N 12 1.98 0.98 0.056 11. BD ( 1) C 4 - H 10 /116. BD*( 1) C 4 - C 5 0.70 1.16 0.036 12. BD ( 1) C 4 - N 12 / 43. RY*( 1) C 3 0.80 1.94 0.050 12. BD ( 1) C 4 - N 12 / 45. RY*( 3) C 3 0.36 1.45 0.029 12. BD ( 1) C 4 - N 12 / 65. RY*( 3) C 5 0.69 1.51 0.041 12. BD ( 1) C 4 - N 12 /114. BD*( 1) C 3 - H 8 0.75 1.26 0.039 12. BD ( 1) C 4 - N 12 /115. BD*( 1) C 3 - N 12 0.60 1.22 0.034 12. BD ( 1) C 4 - N 12 /116. BD*( 1) C 4 - C 5 0.55 1.41 0.035 12. BD ( 1) C 4 - N 12 /119. BD*( 1) C 5 - H 11 0.93 1.27 0.043 12. BD ( 1) C 4 - N 12 /120. BD*( 1) H 9 - N 12 0.26 1.25 0.023 13. BD ( 1) C 5 - H 11 / 24. RY*( 2) C 1 0.53 1.79 0.039 13. BD ( 1) C 5 - H 11 / 53. RY*( 1) C 4 0.56 1.66 0.039 13. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 2 1.45 1.07 0.050 13. BD ( 1) C 5 - H 11 /108. BD*( 1) C 1 - C 5 0.31 1.07 0.023 13. BD ( 1) C 5 - H 11 /116. BD*( 1) C 4 - C 5 0.51 1.13 0.031 13. BD ( 1) C 5 - H 11 /118. BD*( 1) C 4 - N 12 2.87 0.95 0.066 14. BD ( 1) H 9 - N 12 / 43. RY*( 1) C 3 0.53 1.83 0.039 14. BD ( 1) H 9 - N 12 / 53. RY*( 1) C 4 0.53 1.83 0.039 14. BD ( 1) H 9 - N 12 /112. BD*( 2) C 2 - C 3 1.17 1.29 0.049 14. BD ( 1) H 9 - N 12 /116. BD*( 1) C 4 - C 5 1.17 1.29 0.049 15. CR ( 1) C 1 / 35. RY*( 3) C 2 0.75 10.76 0.114 15. CR ( 1) C 1 / 65. RY*( 3) C 5 0.75 10.76 0.114 15. CR ( 1) C 1 /112. BD*( 2) C 2 - C 3 0.35 10.65 0.078 15. CR ( 1) C 1 /113. BD*( 1) C 2 - H 7 0.32 10.52 0.074 15. CR ( 1) C 1 /116. BD*( 1) C 4 - C 5 0.35 10.65 0.078 15. CR ( 1) C 1 /119. BD*( 1) C 5 - H 11 0.32 10.52 0.074 16. CR ( 1) C 2 / 25. RY*( 3) C 1 0.68 10.75 0.108 16. CR ( 1) C 2 / 43. RY*( 1) C 3 0.43 11.19 0.088 16. CR ( 1) C 2 / 45. RY*( 3) C 3 0.61 10.71 0.102 16. CR ( 1) C 2 /108. BD*( 1) C 1 - C 5 0.25 10.60 0.065 16. CR ( 1) C 2 /110. BD*( 1) C 1 - H 6 0.30 10.54 0.071 16. CR ( 1) C 2 /114. BD*( 1) C 3 - H 8 0.45 10.51 0.087 16. CR ( 1) C 2 /115. BD*( 1) C 3 - N 12 0.34 10.48 0.075 17. CR ( 1) C 3 / 33. RY*( 1) C 2 0.33 11.34 0.078 17. CR ( 1) C 3 / 35. RY*( 3) C 2 0.88 10.81 0.123 17. CR ( 1) C 3 /107. BD*( 1) C 1 - C 2 0.44 10.64 0.087 17. CR ( 1) C 3 /112. BD*( 2) C 2 - C 3 0.52 10.71 0.094 17. CR ( 1) C 3 /113. BD*( 1) C 2 - H 7 0.31 10.57 0.073 17. CR ( 1) C 3 /118. BD*( 1) C 4 - N 12 0.47 10.52 0.090 17. CR ( 1) C 3 /120. BD*( 1) H 9 - N 12 0.34 10.55 0.076 18. CR ( 1) C 4 / 64. RY*( 2) C 5 0.33 11.34 0.078 18. CR ( 1) C 4 / 65. RY*( 3) C 5 0.88 10.81 0.123 18. CR ( 1) C 4 /108. BD*( 1) C 1 - C 5 0.44 10.64 0.087 18. CR ( 1) C 4 /115. BD*( 1) C 3 - N 12 0.47 10.52 0.090 18. CR ( 1) C 4 /116. BD*( 1) C 4 - C 5 0.52 10.71 0.094 18. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.31 10.57 0.073 18. CR ( 1) C 4 /120. BD*( 1) H 9 - N 12 0.34 10.55 0.076 19. CR ( 1) C 5 / 25. RY*( 3) C 1 0.68 10.75 0.108 19. CR ( 1) C 5 / 53. RY*( 1) C 4 0.43 11.19 0.088 19. CR ( 1) C 5 / 55. RY*( 3) C 4 0.61 10.71 0.102 19. CR ( 1) C 5 /107. BD*( 1) C 1 - C 2 0.25 10.60 0.065 19. CR ( 1) C 5 /110. BD*( 1) C 1 - H 6 0.30 10.54 0.072 19. CR ( 1) C 5 /117. BD*( 1) C 4 - H 10 0.45 10.51 0.087 19. CR ( 1) C 5 /118. BD*( 1) C 4 - N 12 0.34 10.48 0.075 20. CR ( 1) N 12 / 45. RY*( 3) C 3 0.91 14.88 0.147 20. CR ( 1) N 12 / 46. RY*( 4) C 3 0.29 15.29 0.083 20. CR ( 1) N 12 / 55. RY*( 3) C 4 0.91 14.88 0.147 20. CR ( 1) N 12 / 56. RY*( 4) C 4 0.29 15.29 0.083 21. LP ( 1) C 4 / 57. RY*( 5) C 4 0.57 1.85 0.051 21. LP ( 1) C 4 / 67. RY*( 5) C 5 1.82 1.21 0.073 21. LP ( 1) C 4 / 90. RY*( 2) H 10 0.25 2.36 0.038 21. LP ( 1) C 4 / 97. RY*( 1) N 12 1.01 0.94 0.048 21. LP ( 1) C 4 /100. RY*( 4) N 12 0.31 2.05 0.039 21. LP ( 1) C 4 /109. BD*( 2) C 1 - C 5 82.32 0.15 0.142 22. LP ( 1) N 12 / 44. RY*( 2) C 3 1.81 1.17 0.060 22. LP ( 1) N 12 / 54. RY*( 2) C 4 1.81 1.17 0.060 22. LP ( 1) N 12 / 86. RY*( 2) H 9 0.62 2.52 0.051 22. LP ( 1) N 12 /109. BD*( 2) C 1 - C 5 0.36 0.29 0.015 22. LP ( 1) N 12 /111. BD*( 1) C 2 - C 3 10.90 0.32 0.077 109. BD*( 2) C 1 - C 5 / 23. RY*( 1) C 1 1.33 0.65 0.062 109. BD*( 2) C 1 - C 5 / 26. RY*( 4) C 1 0.34 1.92 0.054 109. BD*( 2) C 1 - C 5 / 57. RY*( 5) C 4 0.48 1.70 0.060 109. BD*( 2) C 1 - C 5 / 63. RY*( 1) C 5 2.22 1.55 0.124 109. BD*( 2) C 1 - C 5 / 67. RY*( 5) C 5 0.32 1.06 0.039 109. BD*( 2) C 1 - C 5 /111. BD*( 1) C 2 - C 3 33.28 0.03 0.057 111. BD*( 1) C 2 - C 3 / 36. RY*( 4) C 2 1.04 1.04 0.115 111. BD*( 1) C 2 - C 3 / 47. RY*( 5) C 3 0.51 1.67 0.101 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6N) 1. BD ( 1) C 1 - C 2 0.99017 -0.64936 114(v),112(g),119(v),45(v) 108(g),113(g),64(v),110(g) 65(v) 2. BD ( 1) C 1 - C 5 0.99017 -0.64938 117(v),116(g),113(v),55(v) 107(g),119(g),33(v),110(g) 35(v) 3. BD ( 2) C 1 - C 5 0.90111 -0.21906 111(v),109(g),34(v) 4. BD ( 1) C 1 - H 6 0.99237 -0.49898 116(v),112(v),33(v),64(v) 108(g),107(g) 5. BD ( 1) C 2 - C 3 0.99661 -0.25947 109(v),97(v),23(v) 6. BD ( 2) C 2 - C 3 0.99148 -0.70707 107(g),120(v),110(v),114(g) 25(v),113(g),115(g),99(v) 24(v),98(v) 7. BD ( 1) C 2 - H 7 0.98898 -0.50115 115(v),108(v),43(v),24(v) 112(g),107(g) 8. BD ( 1) C 3 - H 8 0.99151 -0.52950 118(v),107(v),33(v),112(g) 98(v) 9. BD ( 1) C 3 - N 12 0.99431 -0.77548 113(v),53(v),117(v),35(v) 118(g),112(g),55(v),120(g) 10. BD ( 1) C 4 - C 5 0.99148 -0.70706 108(g),120(v),110(v),117(g) 25(v),119(g),118(g),99(v) 24(v),98(v) 11. BD ( 1) C 4 - H 10 0.99151 -0.52950 115(v),108(v),64(v),116(g) 98(v) 12. BD ( 1) C 4 - N 12 0.99431 -0.77550 119(v),43(v),114(v),65(v) 115(g),116(g),45(v),120(g) 13. BD ( 1) C 5 - H 11 0.98898 -0.50114 118(v),107(v),53(v),24(v) 116(g),108(g) 14. BD ( 1) H 9 - N 12 0.99492 -0.66371 112(v),116(v),43(v),53(v) 15. CR ( 1) C 1 0.99959 -10.02292 35(v),65(v),112(v),116(v) 113(v),119(v) 16. CR ( 1) C 2 0.99956 -10.02934 25(v),45(v),114(v),43(v) 115(v),110(v),108(v) 17. CR ( 1) C 3 0.99956 -10.07539 35(v),112(g),118(v),107(v) 120(v),33(v),113(v) 18. CR ( 1) C 4 0.99956 -10.07539 65(v),116(g),115(v),108(v) 120(v),64(v),119(v) 19. CR ( 1) C 5 0.99956 -10.02934 25(v),55(v),117(v),53(v) 118(v),110(v),107(v) 20. CR ( 1) N 12 0.99972 -14.20248 55(v),45(v),46(v),56(v) 21. LP ( 1) C 4 0.65542 -0.13094 109(v),67(v),97(v),57(g) 100(v),90(v) 22. LP ( 1) N 12 0.94541 -0.26723 111(v),54(v),44(v),86(v) 109(r) 23. RY*( 1) C 1 0.00273 0.66759 24. RY*( 2) C 1 0.00232 1.28497 25. RY*( 3) C 1 0.00120 0.72354 26. RY*( 4) C 1 0.00015 1.94007 27. RY*( 5) C 1 0.00008 1.12871 28. RY*( 6) C 1 0.00004 2.43179 29. RY*( 7) C 1 0.00003 3.11043 30. RY*( 8) C 1 0.00000 3.29396 31. RY*( 9) C 1 0.00001 2.51560 32. RY*( 10) C 1 0.00000 1.88500 33. RY*( 1) C 2 0.00231 1.26104 34. RY*( 2) C 2 0.00124 1.57026 35. RY*( 3) C 2 0.00114 0.73310 36. RY*( 4) C 2 0.00012 1.08937 37. RY*( 5) C 2 0.00013 1.27576 38. RY*( 6) C 2 0.00003 2.29999 39. RY*( 7) C 2 0.00001 4.17832 40. RY*( 8) C 2 0.00001 1.87008 41. RY*( 9) C 2 0.00000 2.40982 42. RY*( 10) C 2 0.00001 2.38153 43. RY*( 1) C 3 0.00263 1.16287 44. RY*( 2) C 3 0.00244 0.90504 45. RY*( 3) C 3 0.00121 0.67875 46. RY*( 4) C 3 0.00023 1.08573 47. RY*( 5) C 3 0.00021 1.71931 48. RY*( 6) C 3 0.00009 2.31257 49. RY*( 7) C 3 0.00003 4.01628 50. RY*( 8) C 3 0.00000 1.83620 51. RY*( 9) C 3 0.00001 2.39056 52. RY*( 10) C 3 0.00000 2.41698 53. RY*( 1) C 4 0.00263 1.16287 54. RY*( 2) C 4 0.00244 0.90552 55. RY*( 3) C 4 0.00121 0.67873 56. RY*( 4) C 4 0.00023 1.08578 57. RY*( 5) C 4 0.00020 1.71968 58. RY*( 6) C 4 0.00009 2.31253 59. RY*( 7) C 4 0.00003 4.01625 60. RY*( 8) C 4 0.00000 1.83591 61. RY*( 9) C 4 0.00001 2.38284 62. RY*( 10) C 4 0.00000 2.42472 63. RY*( 1) C 5 0.00265 1.57648 64. RY*( 2) C 5 0.00231 1.26105 65. RY*( 3) C 5 0.00114 0.73309 66. RY*( 4) C 5 0.00013 1.27576 67. RY*( 5) C 5 0.00011 1.07720 68. RY*( 6) C 5 0.00003 2.30005 69. RY*( 7) C 5 0.00001 4.17760 70. RY*( 8) C 5 0.00001 1.86968 71. RY*( 9) C 5 0.00000 2.40997 72. RY*( 10) C 5 0.00001 2.38207 73. RY*( 1) H 6 0.00032 0.58514 74. RY*( 2) H 6 0.00016 2.25915 75. RY*( 3) H 6 0.00002 2.55108 76. RY*( 4) H 6 0.00001 3.05414 77. RY*( 1) H 7 0.00035 0.59504 78. RY*( 2) H 7 0.00006 2.24483 79. RY*( 3) H 7 0.00004 2.54009 80. RY*( 4) H 7 0.00001 3.01663 81. RY*( 1) H 8 0.00035 0.55711 82. RY*( 2) H 8 0.00013 2.23029 83. RY*( 3) H 8 0.00002 2.60297 84. RY*( 4) H 8 0.00001 2.95443 85. RY*( 1) H 9 0.00069 0.55949 86. RY*( 2) H 9 0.00037 2.25639 87. RY*( 3) H 9 0.00007 2.52222 88. RY*( 4) H 9 0.00001 3.04929 89. RY*( 1) H 10 0.00035 0.55711 90. RY*( 2) H 10 0.00013 2.23029 91. RY*( 3) H 10 0.00002 2.60297 92. RY*( 4) H 10 0.00001 2.95444 93. RY*( 1) H 11 0.00035 0.59504 94. RY*( 2) H 11 0.00006 2.24483 95. RY*( 3) H 11 0.00004 2.54009 96. RY*( 4) H 11 0.00001 3.01663 97. RY*( 1) N 12 0.00362 0.80781 98. RY*( 2) N 12 0.00150 1.62726 99. RY*( 3) N 12 0.00066 1.22655 100. RY*( 4) N 12 0.00026 1.91790 101. RY*( 5) N 12 0.00009 1.41790 102. RY*( 6) N 12 0.00003 2.33924 103. RY*( 7) N 12 0.00001 1.86702 104. RY*( 8) N 12 0.00001 3.91652 105. RY*( 9) N 12 0.00001 2.38414 106. RY*( 10) N 12 0.00001 2.37164 107. BD*( 1) C 1 - C 2 0.00691 0.56806 108. BD*( 1) C 1 - C 5 0.00691 0.56810 109. BD*( 2) C 1 - C 5 0.35391 0.02165 111(v),63(g),23(g),57(v) 26(g),67(g) 110. BD*( 1) C 1 - H 6 0.00462 0.50797 111. BD*( 1) C 2 - C 3 0.13045 0.05113 109(v),36(g),47(g) 112. BD*( 2) C 2 - C 3 0.00631 0.63107 113. BD*( 1) C 2 - H 7 0.00568 0.49582 114. BD*( 1) C 3 - H 8 0.00534 0.48465 115. BD*( 1) C 3 - N 12 0.00972 0.44862 116. BD*( 1) C 4 - C 5 0.00631 0.63105 117. BD*( 1) C 4 - H 10 0.00534 0.48465 118. BD*( 1) C 4 - N 12 0.00972 0.44865 119. BD*( 1) C 5 - H 11 0.00568 0.49582 120. BD*( 1) H 9 - N 12 0.00543 0.47607 ------------------------------- Total Lewis 21.39629 ( 97.2559%) Valence non-Lewis 0.56234 ( 2.5561%) Rydberg non-Lewis 0.04137 ( 0.1880%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99958 -10.01630 2 C 1 S Val( 2S) 0.47134 -0.13027 3 C 1 S Ryd( 3S) 0.00022 1.18724 4 C 1 S Ryd( 4S) 0.00001 4.12091 5 C 1 px Val( 2p) 0.58644 -0.01437 6 C 1 px Ryd( 3p) 0.00231 1.14873 7 C 1 py Val( 2p) 0.50913 0.00020 8 C 1 py Ryd( 3p) 0.00240 0.71391 9 C 1 pz Val( 2p) 0.34830 -0.03495 10 C 1 pz Ryd( 3p) 0.00005 0.66260 11 C 1 dxy Ryd( 3d) 0.00031 2.46717 12 C 1 dxz Ryd( 3d) 0.00018 1.94998 13 C 1 dyz Ryd( 3d) 0.00020 1.97299 14 C 1 dx2y2 Ryd( 3d) 0.00032 2.57401 15 C 1 dz2 Ryd( 3d) 0.00032 2.39658 16 C 2 S Cor( 1S) 0.99955 -10.03036 17 C 2 S Val( 2S) 0.48702 -0.16152 18 C 2 S Ryd( 3S) 0.00033 1.19950 19 C 2 S Ryd( 4S) 0.00001 4.07831 20 C 2 px Val( 2p) 0.55591 -0.03158 21 C 2 px Ryd( 3p) 0.00220 0.79491 22 C 2 py Val( 2p) 0.59120 -0.03572 23 C 2 py Ryd( 3p) 0.00219 1.04451 24 C 2 pz Val( 2p) 0.54435 -0.09210 25 C 2 pz Ryd( 3p) 0.00034 0.63475 26 C 2 dxy Ryd( 3d) 0.00028 2.55484 27 C 2 dxz Ryd( 3d) 0.00016 1.96529 28 C 2 dyz Ryd( 3d) 0.00013 1.91734 29 C 2 dx2y2 Ryd( 3d) 0.00034 2.51783 30 C 2 dz2 Ryd( 3d) 0.00019 2.35214 31 C 3 S Cor( 1S) 0.99956 -10.07155 32 C 3 S Val( 2S) 0.45980 -0.15103 33 C 3 S Ryd( 3S) 0.00061 0.97652 34 C 3 S Ryd( 4S) 0.00004 4.08881 35 C 3 px Val( 2p) 0.53113 -0.02567 36 C 3 px Ryd( 3p) 0.00294 0.72868 37 C 3 py Val( 2p) 0.48797 -0.01444 38 C 3 py Ryd( 3p) 0.00249 0.94032 39 C 3 pz Val( 2p) 0.42140 -0.07901 40 C 3 pz Ryd( 3p) 0.00033 0.61454 41 C 3 dxy Ryd( 3d) 0.00062 2.56740 42 C 3 dxz Ryd( 3d) 0.00033 1.96835 43 C 3 dyz Ryd( 3d) 0.00030 1.92719 44 C 3 dx2y2 Ryd( 3d) 0.00035 2.46979 45 C 3 dz2 Ryd( 3d) 0.00030 2.37382 46 C 4 S Cor( 1S) 0.99956 -10.07155 47 C 4 S Val( 2S) 0.45979 -0.15103 48 C 4 S Ryd( 3S) 0.00061 0.97653 49 C 4 S Ryd( 4S) 0.00004 4.08880 50 C 4 px Val( 2p) 0.53112 -0.02566 51 C 4 px Ryd( 3p) 0.00294 0.72862 52 C 4 py Val( 2p) 0.48799 -0.01444 53 C 4 py Ryd( 3p) 0.00249 0.94038 54 C 4 pz Val( 2p) 0.42138 -0.07900 55 C 4 pz Ryd( 3p) 0.00033 0.61454 56 C 4 dxy Ryd( 3d) 0.00062 2.56736 57 C 4 dxz Ryd( 3d) 0.00033 1.96834 58 C 4 dyz Ryd( 3d) 0.00030 1.92720 59 C 4 dx2y2 Ryd( 3d) 0.00035 2.46983 60 C 4 dz2 Ryd( 3d) 0.00030 2.37382 61 C 5 S Cor( 1S) 0.99955 -10.03036 62 C 5 S Val( 2S) 0.48702 -0.16152 63 C 5 S Ryd( 3S) 0.00033 1.19955 64 C 5 S Ryd( 4S) 0.00001 4.07826 65 C 5 px Val( 2p) 0.55591 -0.03158 66 C 5 px Ryd( 3p) 0.00220 0.79493 67 C 5 py Val( 2p) 0.59120 -0.03572 68 C 5 py Ryd( 3p) 0.00219 1.04451 69 C 5 pz Val( 2p) 0.54435 -0.09210 70 C 5 pz Ryd( 3p) 0.00034 0.63475 71 C 5 dxy Ryd( 3d) 0.00028 2.55485 72 C 5 dxz Ryd( 3d) 0.00016 1.96528 73 C 5 dyz Ryd( 3d) 0.00013 1.91736 74 C 5 dx2y2 Ryd( 3d) 0.00034 2.51783 75 C 5 dz2 Ryd( 3d) 0.00019 2.35215 76 H 6 S Val( 1S) 0.39099 0.11487 77 H 6 S Ryd( 2S) 0.00036 0.58742 78 H 6 px Ryd( 2p) 0.00022 3.05702 79 H 6 py Ryd( 2p) 0.00003 2.54904 80 H 6 pz Ryd( 2p) 0.00004 2.26100 81 H 7 S Val( 1S) 0.37755 0.10596 82 H 7 S Ryd( 2S) 0.00035 0.58283 83 H 7 px Ryd( 2p) 0.00008 2.64806 84 H 7 py Ryd( 2p) 0.00016 2.92706 85 H 7 pz Ryd( 2p) 0.00007 2.24468 86 H 8 S Val( 1S) 0.38962 0.08629 87 H 8 S Ryd( 2S) 0.00037 0.56037 88 H 8 px Ryd( 2p) 0.00008 2.66834 89 H 8 py Ryd( 2p) 0.00017 2.89023 90 H 8 pz Ryd( 2p) 0.00005 2.23128 91 H 9 S Val( 1S) 0.28955 0.14123 92 H 9 S Ryd( 2S) 0.00071 0.55207 93 H 9 px Ryd( 2p) 0.00029 3.07047 94 H 9 py Ryd( 2p) 0.00007 2.52099 95 H 9 pz Ryd( 2p) 0.00018 2.25800 96 H 10 S Val( 1S) 0.38962 0.08629 97 H 10 S Ryd( 2S) 0.00037 0.56038 98 H 10 px Ryd( 2p) 0.00008 2.66829 99 H 10 py Ryd( 2p) 0.00017 2.89029 100 H 10 pz Ryd( 2p) 0.00005 2.23129 101 H 11 S Val( 1S) 0.37755 0.10596 102 H 11 S Ryd( 2S) 0.00035 0.58283 103 H 11 px Ryd( 2p) 0.00008 2.64808 104 H 11 py Ryd( 2p) 0.00016 2.92704 105 H 11 pz Ryd( 2p) 0.00007 2.24468 106 N 12 S Cor( 1S) 0.99972 -14.19660 107 N 12 S Val( 2S) 0.61791 -0.50635 108 N 12 S Ryd( 3S) 0.00006 1.40807 109 N 12 S Ryd( 4S) 0.00001 3.94478 110 N 12 px Val( 2p) 0.69351 -0.21974 111 N 12 px Ryd( 3p) 0.00154 1.40862 112 N 12 py Val( 2p) 0.64398 -0.21470 113 N 12 py Ryd( 3p) 0.00093 1.04973 114 N 12 pz Val( 2p) 0.71545 -0.21021 115 N 12 pz Ryd( 3p) 0.00032 0.79559 116 N 12 dxy Ryd( 3d) 0.00024 2.52935 117 N 12 dxz Ryd( 3d) 0.00010 1.91843 118 N 12 dyz Ryd( 3d) 0.00027 1.93515 119 N 12 dx2y2 Ryd( 3d) 0.00031 2.66784 120 N 12 dz2 Ryd( 3d) 0.00038 2.33840 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.07889 0.99958 1.91521 0.00632 2.92111 C 2 -0.18421 0.99955 2.17849 0.00617 3.18421 C 3 0.09183 0.99956 1.90030 0.00830 2.90817 C 4 0.09185 0.99956 1.90028 0.00830 2.90815 C 5 -0.18422 0.99955 2.17849 0.00617 3.18422 H 6 0.10837 0.00000 0.39099 0.00064 0.39163 H 7 0.12180 0.00000 0.37755 0.00066 0.37820 H 8 0.10971 0.00000 0.38962 0.00067 0.39029 H 9 0.20919 0.00000 0.28955 0.00126 0.29081 H 10 0.10971 0.00000 0.38962 0.00067 0.39029 H 11 0.12180 0.00000 0.37755 0.00066 0.37820 N 12 -0.17471 0.99972 2.67084 0.00416 3.67471 ======================================================================= * Total * 0.50000 5.99753 14.95849 0.04398 21.00000 Natural Population -------------------------------------------------------- Core 5.99753 ( 99.9588% of 6) Valence 14.95849 ( 99.7233% of 15) Natural Minimal Basis 20.95602 ( 99.7906% of 21) Natural Rydberg Basis 0.04398 ( 0.2094% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.47)2p( 1.44) C 2 [core]2S( 0.49)2p( 1.69) C 3 [core]2S( 0.46)2p( 1.44)3p( 0.01) C 4 [core]2S( 0.46)2p( 1.44)3p( 0.01) C 5 [core]2S( 0.49)2p( 1.69) H 6 1S( 0.39) H 7 1S( 0.38) H 8 1S( 0.39) H 9 1S( 0.29) H 10 1S( 0.39) H 11 1S( 0.38) N 12 [core]2S( 0.62)2p( 2.05) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 19.70095 1.29905 6 12 0 3 3 0 0.03 2(2) 0.90 19.70095 1.29905 6 12 0 3 3 0 0.03 3(1) 0.80 20.18406 0.81594 6 14 0 1 1 0 0.03 4(2) 0.80 20.18401 0.81599 6 14 0 1 1 0 0.03 5(1) 0.70 19.94316 1.05684 6 13 0 2 0 0 0.20 6(2) 0.70 19.94316 1.05684 6 13 0 2 0 0 0.20 7(1) 0.60 16.83479 4.16521 6 7 0 8 0 0 0.32 8(2) 0.60 17.58541 3.41459 6 7 0 8 0 0 0.32 The hybrids on atom 3 are linearly dependent. An eigenvalue ( 0.000040) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 3 are linearly dependent. An eigenvalue ( 0.000040) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. The hybrids on atom 3 are linearly dependent. An eigenvalue ( 0.000040) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. The hybrids on atom 3 are linearly dependent. An eigenvalue ( 0.000040) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.350 to 0.400 and the NBO search repeated. 9(3) 0.60 17.37812 3.62188 6 7 0 8 0 0 0.32 10(4) 0.60 17.58541 3.41459 6 7 0 8 0 0 0.32 11(1) 0.50 15.60982 5.39018 6 2 0 13 0 1 0.38 12(2) 0.50 15.60983 5.39017 6 2 0 13 0 1 0.38 13(1) 0.80 20.18406 0.81594 6 14 0 1 1 0 0.03 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99754 ( 99.959% of 6) Valence Lewis 14.18652 ( 94.577% of 15) ================== ============================ Total Lewis 20.18406 ( 96.115% of 21) ----------------------------------------------------- Valence non-Lewis 0.78802 ( 3.752% of 21) Rydberg non-Lewis 0.02793 ( 0.133% of 21) ================== ============================ Total non-Lewis 0.81594 ( 3.885% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.98984) BD ( 1) C 1 - C 2 ( 48.28%) 0.6948* C 1 s( 34.14%)p 1.93( 65.81%)d 0.00( 0.05%) 0.0000 0.5842 -0.0093 -0.0002 -0.3976 0.0162 0.7060 0.0360 0.0000 0.0000 -0.0162 0.0000 0.0000 -0.0056 -0.0152 ( 51.72%) 0.7192* C 2 s( 35.32%)p 1.83( 64.64%)d 0.00( 0.04%) 0.0000 0.5943 -0.0017 0.0015 0.4360 0.0319 -0.6747 0.0067 0.0000 0.0000 -0.0124 0.0000 0.0000 -0.0092 -0.0111 2. (0.98984) BD ( 1) C 1 - C 5 ( 48.28%) 0.6948* C 1 s( 34.14%)p 1.93( 65.81%)d 0.00( 0.05%) 0.0000 0.5842 -0.0093 -0.0002 -0.3975 0.0162 -0.7060 -0.0360 0.0000 0.0000 0.0162 0.0000 0.0000 -0.0056 -0.0152 ( 51.72%) 0.7192* C 5 s( 35.33%)p 1.83( 64.64%)d 0.00( 0.04%) 0.0000 0.5943 -0.0017 0.0015 0.4359 0.0319 0.6747 -0.0066 0.0000 0.0000 0.0124 0.0000 0.0000 -0.0092 -0.0111 3. (0.99225) BD ( 1) C 1 - H 6 ( 60.88%) 0.7803* C 1 s( 31.65%)p 2.16( 68.31%)d 0.00( 0.04%) -0.0003 0.5625 0.0080 -0.0015 0.8265 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0157 -0.0140 ( 39.12%) 0.6255* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0014 -0.0229 0.0000 0.0000 4. (0.99122) BD ( 1) C 2 - C 3 ( 50.49%) 0.7106* C 2 s( 35.42%)p 1.82( 64.54%)d 0.00( 0.04%) 0.0000 0.5950 -0.0123 0.0000 -0.8026 -0.0232 0.0046 0.0259 0.0000 0.0000 0.0030 0.0000 0.0000 0.0166 -0.0115 ( 49.51%) 0.7036* C 3 s( 39.91%)p 1.50( 60.05%)d 0.00( 0.04%) 0.0000 0.6317 -0.0061 0.0034 0.7742 0.0160 -0.0003 0.0282 0.0000 0.0000 -0.0047 0.0000 0.0000 0.0157 -0.0121 5. (0.84561) BD ( 2) C 2 - C 3 ( 58.49%) 0.7648* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0170 0.0000 -0.0147 -0.0096 0.0000 0.0000 ( 41.51%) 0.6443* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.9996 -0.0155 0.0000 0.0202 -0.0104 0.0000 0.0000 6. (0.98906) BD ( 1) C 2 - H 7 ( 62.16%) 0.7884* C 2 s( 29.23%)p 2.42( 70.73%)d 0.00( 0.04%) -0.0004 0.5405 0.0128 -0.0009 0.4045 -0.0034 0.7372 -0.0140 0.0000 0.0000 0.0126 0.0000 0.0000 -0.0098 -0.0103 ( 37.84%) 0.6151* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0105 -0.0198 0.0000 7. (0.99149) BD ( 1) C 3 - H 8 ( 61.03%) 0.7812* C 3 s( 32.25%)p 2.10( 67.70%)d 0.00( 0.05%) -0.0004 0.5677 0.0156 -0.0022 -0.4629 0.0116 0.6801 -0.0110 0.0000 0.0000 -0.0175 0.0000 0.0000 -0.0033 -0.0118 ( 38.97%) 0.6243* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0002 0.0119 -0.0199 0.0000 8. (0.99409) BD ( 1) C 3 - N 12 ( 37.69%) 0.6139* C 3 s( 27.85%)p 2.59( 72.01%)d 0.00( 0.13%) -0.0001 0.5271 -0.0263 -0.0025 -0.4282 -0.0526 -0.7302 -0.0282 -0.0001 0.0000 0.0260 0.0000 0.0000 -0.0157 -0.0200 ( 62.31%) 0.7894* N 12 s( 35.86%)p 1.79( 64.11%)d 0.00( 0.04%) 0.0000 0.5988 -0.0013 0.0001 0.3754 -0.0162 0.7069 0.0163 0.0000 0.0000 0.0106 0.0000 0.0000 -0.0058 -0.0144 9. (0.99122) BD ( 1) C 4 - C 5 ( 49.51%) 0.7036* C 4 s( 39.91%)p 1.50( 60.05%)d 0.00( 0.04%) 0.0000 0.6317 -0.0061 0.0034 0.7742 0.0160 0.0003 -0.0282 0.0000 0.0000 0.0047 0.0000 0.0000 0.0157 -0.0121 ( 50.49%) 0.7106* C 5 s( 35.42%)p 1.82( 64.54%)d 0.00( 0.04%) 0.0000 0.5950 -0.0123 0.0000 -0.8026 -0.0232 -0.0047 -0.0259 0.0000 0.0000 -0.0030 0.0000 0.0000 0.0166 -0.0115 10. (0.99149) BD ( 1) C 4 - H 10 ( 61.03%) 0.7812* C 4 s( 32.25%)p 2.10( 67.70%)d 0.00( 0.05%) 0.0004 -0.5677 -0.0156 0.0022 0.4628 -0.0116 0.6801 -0.0110 0.0000 0.0000 -0.0175 0.0000 0.0000 0.0033 0.0118 ( 38.97%) 0.6243* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0002 -0.0119 -0.0199 0.0000 11. (0.99409) BD ( 1) C 4 - N 12 ( 37.69%) 0.6139* C 4 s( 27.85%)p 2.59( 72.01%)d 0.00( 0.13%) -0.0001 0.5271 -0.0263 -0.0025 -0.4283 -0.0526 0.7302 0.0282 -0.0001 0.0000 -0.0260 0.0000 0.0000 -0.0156 -0.0200 ( 62.31%) 0.7894* N 12 s( 35.86%)p 1.79( 64.11%)d 0.00( 0.04%) 0.0000 0.5988 -0.0013 0.0001 0.3754 -0.0162 -0.7068 -0.0163 0.0000 0.0000 -0.0106 0.0000 0.0000 -0.0057 -0.0144 12. (0.89774) BD ( 2) C 4 - N 12 ( 27.67%) 0.5260* C 4 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9993 -0.0049 0.0000 -0.0122 0.0343 0.0000 0.0000 ( 72.33%) 0.8505* N 12 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 -0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.9999 -0.0049 0.0000 0.0100 -0.0055 0.0000 0.0000 13. (0.98906) BD ( 1) C 5 - H 11 ( 62.16%) 0.7884* C 5 s( 29.23%)p 2.42( 70.73%)d 0.00( 0.04%) 0.0004 -0.5405 -0.0128 0.0009 -0.4045 0.0034 0.7372 -0.0140 0.0000 0.0000 0.0126 0.0000 0.0000 0.0098 0.0103 ( 37.84%) 0.6151* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0105 -0.0198 0.0000 14. (0.99481) BD ( 1) H 9 - N 12 ( 28.74%) 0.5361* H 9 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0028 -0.0311 0.0000 0.0000 ( 71.26%) 0.8442* N 12 s( 28.18%)p 2.55( 71.79%)d 0.00( 0.03%) 0.0002 -0.5309 -0.0005 0.0010 0.8473 0.0046 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0123 0.0129 15. (0.99959) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (0.99956) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.99956) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.99956) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99956) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.99972) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.34847) LP*( 1) C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0018 0.0000 -0.0218 0.0000 0.0000 0.0000 22. (0.54471) LP ( 1) C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9997 -0.0204 0.0000 -0.0106 0.0114 0.0000 0.0000 23. (0.00228) RY*( 1) C 1 s( 0.69%)p99.99( 92.92%)d 9.27( 6.39%) 0.0000 -0.0140 0.0809 0.0126 0.0193 0.9638 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2512 0.0282 24. (0.00124) RY*( 2) C 1 s( 0.00%)p 1.00( 98.64%)d 0.01( 1.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0479 0.9920 0.0000 0.0000 0.1165 0.0000 0.0000 0.0000 0.0000 25. (0.00020) RY*( 3) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 26. (0.00009) RY*( 4) C 1 s( 98.45%)p 0.00( 0.36%)d 0.01( 1.20%) 27. (0.00006) RY*( 5) C 1 s( 0.00%)p 1.00( 84.06%)d 0.19( 15.94%) 28. (0.00004) RY*( 6) C 1 s( 0.00%)p 1.00( 1.41%)d69.94( 98.59%) 29. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 15.99%)d 5.25( 84.01%) 30. (0.00001) RY*( 8) C 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 31. (0.00001) RY*( 9) C 1 s( 0.73%)p 9.11( 6.67%)d99.99( 92.59%) 32. (0.00001) RY*(10) C 1 s( 0.21%)p 0.28( 0.06%)d99.99( 99.72%) 33. (0.00224) RY*( 1) C 2 s( 1.45%)p63.94( 92.42%)d 4.25( 6.14%) 0.0000 -0.0102 0.1197 0.0047 0.0017 0.5654 0.0274 0.7770 0.0000 0.0000 -0.1946 0.0000 0.0000 0.1520 0.0206 34. (0.00114) RY*( 2) C 2 s( 0.44%)p99.99( 98.58%)d 2.20( 0.98%) 0.0000 0.0046 0.0619 0.0242 -0.0381 0.7992 0.0089 -0.5879 0.0000 -0.0001 0.0694 0.0000 0.0000 0.0693 0.0127 35. (0.00019) RY*( 3) C 2 s( 0.00%)p 1.00( 42.93%)d 1.33( 57.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0033 0.6552 0.0001 -0.7043 0.2733 0.0000 0.0000 36. (0.00013) RY*( 4) C 2 s( 87.42%)p 0.01( 0.45%)d 0.14( 12.13%) 0.0000 0.0002 0.9339 0.0443 -0.0189 -0.0613 -0.0129 -0.0157 0.0000 -0.0003 0.0631 -0.0001 0.0003 -0.3376 -0.0580 37. (0.00010) RY*( 5) C 2 s( 0.00%)p 1.00( 42.53%)d 1.35( 57.47%) 38. (0.00003) RY*( 6) C 2 s( 9.09%)p 0.20( 1.82%)d 9.80( 89.09%) 39. (0.00001) RY*( 7) C 2 s( 98.11%)p 0.00( 0.02%)d 0.02( 1.87%) 40. (0.00001) RY*( 8) C 2 s( 0.12%)p 0.25( 0.03%)d99.99( 99.86%) 41. (0.00001) RY*( 9) C 2 s( 3.40%)p 1.99( 6.77%)d26.39( 89.82%) 42. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 14.57%)d 5.86( 85.43%) 43. (0.00257) RY*( 1) C 3 s( 0.16%)p99.99( 91.76%)d50.00( 8.08%) 0.0000 -0.0054 0.0398 -0.0014 -0.0051 -0.7113 0.0297 0.6409 0.0000 0.0000 0.2472 0.0000 0.0000 0.1401 0.0096 44. (0.00125) RY*( 2) C 3 s( 0.21%)p99.99( 97.54%)d10.76( 2.25%) 0.0000 -0.0102 0.0445 0.0023 0.0462 -0.6758 0.0352 -0.7179 0.0000 -0.0001 -0.1301 -0.0002 -0.0001 0.0663 -0.0338 45. (0.00056) RY*( 3) C 3 s( 0.00%)p 1.00( 10.35%)d 8.66( 89.65%) 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 -0.0001 -0.0140 -0.3214 0.0000 0.7467 0.5822 0.0001 0.0000 46. (0.00022) RY*( 4) C 3 s( 0.00%)p 1.00( 79.84%)d 0.25( 20.16%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 -0.0041 -0.8935 0.0001 -0.4428 0.0746 -0.0003 0.0000 47. (0.00023) RY*( 5) C 3 s( 90.05%)p 0.01( 0.88%)d 0.10( 9.07%) 0.0000 0.0112 0.9487 0.0192 -0.0076 0.0395 -0.0412 0.0744 0.0000 0.0001 -0.2793 -0.0002 -0.0001 0.0875 0.0707 48. (0.00009) RY*( 6) C 3 s( 5.12%)p 0.21( 1.07%)d18.31( 93.81%) 49. (0.00003) RY*( 7) C 3 s( 90.89%)p 0.01( 0.55%)d 0.09( 8.56%) 50. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 9.86%)d 9.14( 90.14%) 51. (0.00001) RY*( 9) C 3 s( 10.75%)p 0.75( 8.08%)d 7.55( 81.16%) 52. (0.00000) RY*(10) C 3 s( 2.80%)p 0.13( 0.35%)d34.62( 96.85%) 53. (0.00257) RY*( 1) C 4 s( 0.16%)p99.99( 91.76%)d50.05( 8.08%) 0.0000 -0.0054 0.0398 -0.0014 -0.0051 -0.7112 -0.0297 -0.6410 0.0000 0.0000 -0.2472 0.0000 0.0000 0.1401 0.0096 54. (0.00125) RY*( 2) C 4 s( 0.21%)p99.99( 97.55%)d10.78( 2.25%) 0.0000 -0.0102 0.0444 0.0023 0.0462 -0.6759 -0.0352 0.7178 0.0000 0.0000 0.1301 -0.0004 0.0003 0.0663 -0.0338 55. (0.00083) RY*( 3) C 4 s( 0.00%)p 1.00( 14.81%)d 5.75( 85.19%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 0.0004 0.0269 -0.3839 0.0001 0.7139 -0.5850 0.0001 0.0000 56. (0.00023) RY*( 4) C 4 s( 90.05%)p 0.01( 0.88%)d 0.10( 9.07%) 0.0000 0.0112 0.9487 0.0192 -0.0076 0.0394 0.0412 -0.0744 0.0000 0.0018 0.2794 0.0008 0.0002 0.0875 0.0707 57. (0.00021) RY*( 5) C 4 s( 0.00%)p 1.00( 75.46%)d 0.33( 24.54%) 0.0000 0.0000 0.0019 0.0002 0.0000 0.0001 0.0001 -0.0003 -0.0091 -0.8686 0.0004 -0.4943 -0.0336 -0.0001 0.0001 58. (0.00009) RY*( 6) C 4 s( 5.13%)p 0.21( 1.07%)d18.30( 93.80%) 59. (0.00003) RY*( 7) C 4 s( 90.89%)p 0.01( 0.55%)d 0.09( 8.56%) 60. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 9.86%)d 9.14( 90.14%) 61. (0.00001) RY*( 9) C 4 s( 10.26%)p 0.80( 8.16%)d 7.95( 81.58%) 62. (0.00000) RY*(10) C 4 s( 3.29%)p 0.08( 0.27%)d29.29( 96.43%) 63. (0.00224) RY*( 1) C 5 s( 1.45%)p63.95( 92.42%)d 4.25( 6.14%) 0.0000 -0.0102 0.1197 0.0047 0.0017 0.5654 -0.0274 -0.7770 0.0000 0.0000 0.1946 0.0000 0.0000 0.1520 0.0206 64. (0.00114) RY*( 2) C 5 s( 0.44%)p99.99( 98.58%)d 2.21( 0.98%) 0.0000 0.0046 0.0618 0.0242 -0.0381 0.7992 -0.0089 0.5879 0.0000 -0.0001 -0.0693 0.0000 0.0000 0.0693 0.0127 65. (0.00017) RY*( 3) C 5 s( 0.00%)p 1.00( 44.38%)d 1.25( 55.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0092 0.6661 -0.0001 -0.6984 -0.2617 0.0000 0.0000 66. (0.00013) RY*( 4) C 5 s( 87.42%)p 0.01( 0.45%)d 0.14( 12.13%) 0.0000 0.0002 0.9339 0.0443 -0.0189 -0.0612 0.0129 0.0157 0.0000 -0.0002 -0.0632 -0.0001 -0.0003 -0.3375 -0.0580 67. (0.00010) RY*( 5) C 5 s( 0.00%)p 1.00( 41.07%)d 1.43( 58.93%) 68. (0.00003) RY*( 6) C 5 s( 9.09%)p 0.20( 1.82%)d 9.81( 89.09%) 69. (0.00001) RY*( 7) C 5 s( 98.10%)p 0.00( 0.02%)d 0.02( 1.88%) 70. (0.00001) RY*( 8) C 5 s( 0.12%)p 0.25( 0.03%)d99.99( 99.85%) 71. (0.00001) RY*( 9) C 5 s( 3.40%)p 1.99( 6.78%)d26.39( 89.82%) 72. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 14.57%)d 5.86( 85.43%) 73. (0.00036) RY*( 1) H 6 s( 99.96%)p 0.00( 0.04%) 0.0010 0.9998 -0.0209 0.0000 0.0000 74. (0.00003) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 75. (0.00004) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 76. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 77. (0.00035) RY*( 1) H 7 s( 99.92%)p 0.00( 0.08%) -0.0021 0.9996 -0.0176 -0.0227 0.0000 78. (0.00007) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 79. (0.00004) RY*( 3) H 7 s( 0.01%)p 1.00( 99.99%) 80. (0.00001) RY*( 4) H 7 s( 0.13%)p99.99( 99.87%) 81. (0.00037) RY*( 1) H 8 s( 99.81%)p 0.00( 0.19%) 0.0002 0.9991 0.0254 0.0353 0.0000 82. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 83. (0.00002) RY*( 3) H 8 s( 0.09%)p99.99( 99.91%) 84. (0.00001) RY*( 4) H 8 s( 0.15%)p99.99( 99.85%) 85. (0.00072) RY*( 1) H 9 s( 99.89%)p 0.00( 0.11%) 0.0038 0.9994 -0.0337 0.0000 0.0000 86. (0.00018) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0003 0.0000 1.0000 87. (0.00007) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 88. (0.00001) RY*( 4) H 9 s( 0.21%)p99.99( 99.79%) 89. (0.00037) RY*( 1) H 10 s( 99.81%)p 0.00( 0.19%) 0.0002 0.9991 0.0254 -0.0353 0.0000 90. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 91. (0.00002) RY*( 3) H 10 s( 0.09%)p99.99( 99.91%) 92. (0.00001) RY*( 4) H 10 s( 0.15%)p99.99( 99.85%) 93. (0.00035) RY*( 1) H 11 s( 99.92%)p 0.00( 0.08%) -0.0021 0.9996 -0.0176 0.0227 0.0000 94. (0.00007) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 95. (0.00004) RY*( 3) H 11 s( 0.01%)p 1.00( 99.99%) 96. (0.00001) RY*( 4) H 11 s( 0.13%)p99.99( 99.87%) 97. (0.00144) RY*( 1) N 12 s( 0.40%)p99.99( 87.60%)d30.28( 12.00%) 0.0000 0.0198 0.0595 0.0055 0.0129 0.9359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3445 -0.0365 98. (0.00067) RY*( 2) N 12 s( 0.00%)p 1.00( 90.65%)d 0.10( 9.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0173 0.9520 0.0000 0.0000 -0.3057 0.0000 0.0000 0.0000 0.0000 99. (0.00033) RY*( 3) N 12 s( 0.00%)p 1.00( 80.57%)d 0.24( 19.43%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.8976 0.0000 0.3559 -0.2602 -0.0001 0.0001 100. (0.00028) RY*( 4) N 12 s( 0.00%)p 1.00( 5.85%)d16.09( 94.15%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 0.2418 -0.0001 0.0959 0.9655 0.0000 0.0000 101. (0.00007) RY*( 5) N 12 s( 79.45%)p 0.02( 1.23%)d 0.24( 19.33%) 102. (0.00004) RY*( 6) N 12 s( 0.00%)p 1.00( 9.37%)d 9.67( 90.63%) 103. (0.00000) RY*( 7) N 12 s( 0.00%)p 1.00( 13.60%)d 6.36( 86.40%) 104. (0.00001) RY*( 8) N 12 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.02%) 105. (0.00001) RY*( 9) N 12 s( 4.09%)p 2.64( 10.80%)d20.82( 85.11%) 106. (0.00001) RY*(10) N 12 s( 16.20%)p 0.02( 0.34%)d 5.15( 83.46%) 107. (0.00708) BD*( 1) C 1 - C 2 ( 51.72%) 0.7192* C 1 s( 34.14%)p 1.93( 65.81%)d 0.00( 0.05%) 0.0000 0.5842 -0.0093 -0.0002 -0.3976 0.0162 0.7060 0.0360 0.0000 0.0000 -0.0162 0.0000 0.0000 -0.0056 -0.0152 ( 48.28%) -0.6948* C 2 s( 35.32%)p 1.83( 64.64%)d 0.00( 0.04%) 0.0000 0.5943 -0.0017 0.0015 0.4360 0.0319 -0.6747 0.0067 0.0000 0.0000 -0.0124 0.0000 0.0000 -0.0092 -0.0111 108. (0.00708) BD*( 1) C 1 - C 5 ( 51.72%) 0.7192* C 1 s( 34.14%)p 1.93( 65.81%)d 0.00( 0.05%) 0.0000 0.5842 -0.0093 -0.0002 -0.3975 0.0162 -0.7060 -0.0360 0.0000 0.0000 0.0162 0.0000 0.0000 -0.0056 -0.0152 ( 48.28%) -0.6948* C 5 s( 35.33%)p 1.83( 64.64%)d 0.00( 0.04%) 0.0000 0.5943 -0.0017 0.0015 0.4359 0.0319 0.6747 -0.0066 0.0000 0.0000 0.0124 0.0000 0.0000 -0.0092 -0.0111 109. (0.00500) BD*( 1) C 1 - H 6 ( 39.12%) 0.6255* C 1 s( 31.65%)p 2.16( 68.31%)d 0.00( 0.04%) 0.0003 -0.5625 -0.0080 0.0015 -0.8265 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0157 0.0140 ( 60.88%) -0.7803* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0014 0.0229 0.0000 0.0000 110. (0.00658) BD*( 1) C 2 - C 3 ( 49.51%) 0.7036* C 2 s( 35.42%)p 1.82( 64.54%)d 0.00( 0.04%) 0.0000 -0.5950 0.0123 0.0000 0.8026 0.0232 -0.0046 -0.0259 0.0000 0.0000 -0.0030 0.0000 0.0000 -0.0166 0.0115 ( 50.49%) -0.7106* C 3 s( 39.91%)p 1.50( 60.05%)d 0.00( 0.04%) 0.0000 -0.6317 0.0061 -0.0034 -0.7742 -0.0160 0.0003 -0.0282 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0157 0.0121 111. (0.12066) BD*( 2) C 2 - C 3 ( 41.51%) 0.6443* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0170 0.0000 0.0147 0.0096 0.0000 0.0000 ( 58.49%) -0.7648* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.9996 0.0155 0.0000 -0.0202 0.0104 0.0000 0.0000 112. (0.00567) BD*( 1) C 2 - H 7 ( 37.84%) 0.6151* C 2 s( 29.23%)p 2.42( 70.73%)d 0.00( 0.04%) 0.0004 -0.5405 -0.0128 0.0009 -0.4045 0.0034 -0.7372 0.0140 0.0000 0.0000 -0.0126 0.0000 0.0000 0.0098 0.0103 ( 62.16%) -0.7884* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0105 0.0198 0.0000 113. (0.00565) BD*( 1) C 3 - H 8 ( 38.97%) 0.6243* C 3 s( 32.25%)p 2.10( 67.70%)d 0.00( 0.05%) 0.0004 -0.5677 -0.0156 0.0022 0.4629 -0.0116 -0.6801 0.0110 0.0000 0.0000 0.0175 0.0000 0.0000 0.0033 0.0118 ( 61.03%) -0.7812* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0002 -0.0119 0.0199 0.0000 114. (0.00967) BD*( 1) C 3 - N 12 ( 62.31%) 0.7894* C 3 s( 27.85%)p 2.59( 72.01%)d 0.00( 0.13%) -0.0001 0.5271 -0.0263 -0.0025 -0.4282 -0.0526 -0.7302 -0.0282 -0.0001 0.0000 0.0260 0.0000 0.0000 -0.0157 -0.0200 ( 37.69%) -0.6139* N 12 s( 35.86%)p 1.79( 64.11%)d 0.00( 0.04%) 0.0000 0.5988 -0.0013 0.0001 0.3754 -0.0162 0.7069 0.0163 0.0000 0.0000 0.0106 0.0000 0.0000 -0.0058 -0.0144 115. (0.00658) BD*( 1) C 4 - C 5 ( 50.49%) 0.7106* C 4 s( 39.91%)p 1.50( 60.05%)d 0.00( 0.04%) 0.0000 0.6317 -0.0061 0.0034 0.7742 0.0160 0.0003 -0.0282 0.0000 0.0000 0.0047 0.0000 0.0000 0.0157 -0.0121 ( 49.51%) -0.7036* C 5 s( 35.42%)p 1.82( 64.54%)d 0.00( 0.04%) 0.0000 0.5950 -0.0123 0.0000 -0.8026 -0.0232 -0.0047 -0.0259 0.0000 0.0000 -0.0030 0.0000 0.0000 0.0166 -0.0115 116. (0.00565) BD*( 1) C 4 - H 10 ( 38.97%) 0.6243* C 4 s( 32.25%)p 2.10( 67.70%)d 0.00( 0.05%) -0.0004 0.5677 0.0156 -0.0022 -0.4628 0.0116 -0.6801 0.0110 0.0000 0.0000 0.0175 0.0000 0.0000 -0.0033 -0.0118 ( 61.03%) -0.7812* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0002 0.0119 0.0199 0.0000 117. (0.00967) BD*( 1) C 4 - N 12 ( 62.31%) 0.7894* C 4 s( 27.85%)p 2.59( 72.01%)d 0.00( 0.13%) -0.0001 0.5271 -0.0263 -0.0025 -0.4283 -0.0526 0.7302 0.0282 -0.0001 0.0000 -0.0260 0.0000 0.0000 -0.0156 -0.0200 ( 37.69%) -0.6139* N 12 s( 35.86%)p 1.79( 64.11%)d 0.00( 0.04%) 0.0000 0.5988 -0.0013 0.0001 0.3754 -0.0162 -0.7068 -0.0163 0.0000 0.0000 -0.0106 0.0000 0.0000 -0.0057 -0.0144 118. (0.23907) BD*( 2) C 4 - N 12 ( 72.33%) 0.8505* C 4 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9993 -0.0049 0.0000 -0.0122 0.0343 0.0000 0.0000 ( 27.67%) -0.5260* N 12 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 -0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.9999 -0.0049 0.0000 0.0100 -0.0055 0.0000 0.0000 119. (0.00567) BD*( 1) C 5 - H 11 ( 37.84%) 0.6151* C 5 s( 29.23%)p 2.42( 70.73%)d 0.00( 0.04%) -0.0004 0.5405 0.0128 -0.0009 0.4045 -0.0034 -0.7372 0.0140 0.0000 0.0000 -0.0126 0.0000 0.0000 -0.0098 -0.0103 ( 62.16%) -0.7884* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0105 0.0198 0.0000 120. (0.00552) BD*( 1) H 9 - N 12 ( 71.26%) 0.8442* H 9 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0028 -0.0311 0.0000 0.0000 ( 28.74%) -0.5361* N 12 s( 28.18%)p 2.55( 71.79%)d 0.00( 0.03%) 0.0002 -0.5309 -0.0005 0.0010 0.8473 0.0046 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0123 0.0129 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 121.3 90.0 117.2 4.1 90.0 305.0 3.7 2. BD ( 1) C 1 - C 5 90.0 238.7 90.0 242.8 4.1 90.0 55.0 3.7 4. BD ( 1) C 2 - C 3 90.0 180.1 90.0 177.9 2.2 90.0 2.0 2.0 5. BD ( 2) C 2 - C 3 90.0 180.1 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - N 12 90.0 240.2 90.0 237.6 2.5 90.0 63.6 3.4 9. BD ( 1) C 4 - C 5 90.0 359.9 90.0 358.0 2.0 90.0 182.1 2.2 11. BD ( 1) C 4 - N 12 90.0 119.8 90.0 122.4 2.5 90.0 296.4 3.4 12. BD ( 2) C 4 - N 12 90.0 119.8 0.0 0.0 90.0 180.0 0.0 90.0 21. LP*( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 1) C 5 -- -- 0.0 0.0 -- -- -- -- 111. BD*( 2) C 2 - C 3 90.0 180.1 0.0 0.0 90.0 0.0 0.0 90.0 118. BD*( 2) C 4 - N 12 90.0 119.8 0.0 0.0 90.0 180.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 44. RY*( 2) C 3 0.88 1.32 0.043 1. BD ( 1) C 1 - C 2 / 63. RY*( 1) C 5 0.44 1.92 0.037 1. BD ( 1) C 1 - C 2 / 64. RY*( 2) C 5 0.45 1.37 0.032 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 1 - C 5 0.86 1.22 0.041 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 6 0.56 1.16 0.032 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 1.36 1.28 0.053 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 7 0.53 1.14 0.031 1. BD ( 1) C 1 - C 2 /113. BD*( 1) C 3 - H 8 1.48 1.13 0.052 1. BD ( 1) C 1 - C 2 /119. BD*( 1) C 5 - H 11 1.21 1.14 0.047 2. BD ( 1) C 1 - C 5 / 33. RY*( 1) C 2 0.44 1.92 0.037 2. BD ( 1) C 1 - C 5 / 34. RY*( 2) C 2 0.45 1.37 0.032 2. BD ( 1) C 1 - C 5 / 54. RY*( 2) C 4 0.88 1.32 0.043 2. BD ( 1) C 1 - C 5 /107. BD*( 1) C 1 - C 2 0.86 1.22 0.041 2. BD ( 1) C 1 - C 5 /109. BD*( 1) C 1 - H 6 0.56 1.16 0.032 2. BD ( 1) C 1 - C 5 /112. BD*( 1) C 2 - H 7 1.21 1.14 0.047 2. BD ( 1) C 1 - C 5 /115. BD*( 1) C 4 - C 5 1.36 1.28 0.053 2. BD ( 1) C 1 - C 5 /116. BD*( 1) C 4 - H 10 1.48 1.13 0.052 2. BD ( 1) C 1 - C 5 /119. BD*( 1) C 5 - H 11 0.53 1.14 0.031 3. BD ( 1) C 1 - H 6 / 33. RY*( 1) C 2 0.50 1.76 0.037 3. BD ( 1) C 1 - H 6 / 63. RY*( 1) C 5 0.50 1.76 0.037 3. BD ( 1) C 1 - H 6 /107. BD*( 1) C 1 - C 2 0.42 1.06 0.027 3. BD ( 1) C 1 - H 6 /108. BD*( 1) C 1 - C 5 0.42 1.06 0.027 3. BD ( 1) C 1 - H 6 /110. BD*( 1) C 2 - C 3 1.57 1.13 0.053 3. BD ( 1) C 1 - H 6 /115. BD*( 1) C 4 - C 5 1.57 1.13 0.053 4. BD ( 1) C 2 - C 3 / 23. RY*( 1) C 1 0.35 1.99 0.033 4. BD ( 1) C 2 - C 3 / 24. RY*( 2) C 1 0.64 1.42 0.038 4. BD ( 1) C 2 - C 3 / 97. RY*( 1) N 12 0.28 2.34 0.032 4. BD ( 1) C 2 - C 3 / 98. RY*( 2) N 12 0.46 1.94 0.038 4. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - C 2 1.32 1.28 0.052 4. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 6 0.95 1.22 0.043 4. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 0.63 1.19 0.035 4. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - H 8 0.90 1.19 0.041 4. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - N 12 0.51 1.16 0.031 4. BD ( 1) C 2 - C 3 /120. BD*( 1) H 9 - N 12 1.10 1.18 0.046 5. BD ( 2) C 2 - C 3 / 21. LP*( 1) C 1 23.74 0.20 0.097 5. BD ( 2) C 2 - C 3 / 27. RY*( 5) C 1 0.65 1.07 0.036 5. BD ( 2) C 2 - C 3 /111. BD*( 2) C 2 - C 3 0.70 0.29 0.018 5. BD ( 2) C 2 - C 3 /118. BD*( 2) C 4 - N 12 4.38 0.24 0.042 6. BD ( 1) C 2 - H 7 / 23. RY*( 1) C 1 0.54 1.79 0.040 6. BD ( 1) C 2 - H 7 / 43. RY*( 1) C 3 0.57 1.67 0.039 6. BD ( 1) C 2 - H 7 /107. BD*( 1) C 1 - C 2 0.30 1.08 0.023 6. BD ( 1) C 2 - H 7 /108. BD*( 1) C 1 - C 5 1.46 1.08 0.050 6. BD ( 1) C 2 - H 7 /110. BD*( 1) C 2 - C 3 0.54 1.14 0.031 6. BD ( 1) C 2 - H 7 /114. BD*( 1) C 3 - N 12 2.81 0.96 0.066 7. BD ( 1) C 3 - H 8 / 33. RY*( 1) C 2 0.70 1.80 0.045 7. BD ( 1) C 3 - H 8 / 97. RY*( 1) N 12 0.43 2.17 0.039 7. BD ( 1) C 3 - H 8 /107. BD*( 1) C 1 - C 2 1.83 1.10 0.057 7. BD ( 1) C 3 - H 8 /110. BD*( 1) C 2 - C 3 0.86 1.16 0.040 7. BD ( 1) C 3 - H 8 /117. BD*( 1) C 4 - N 12 1.94 0.98 0.055 8. BD ( 1) C 3 - N 12 / 34. RY*( 2) C 2 0.69 1.50 0.041 8. BD ( 1) C 3 - N 12 / 53. RY*( 1) C 4 0.78 1.94 0.049 8. BD ( 1) C 3 - N 12 / 54. RY*( 2) C 4 0.37 1.45 0.029 8. BD ( 1) C 3 - N 12 /110. BD*( 1) C 2 - C 3 0.62 1.41 0.037 8. BD ( 1) C 3 - N 12 /112. BD*( 1) C 2 - H 7 0.94 1.26 0.043 8. BD ( 1) C 3 - N 12 /116. BD*( 1) C 4 - H 10 0.75 1.26 0.039 8. BD ( 1) C 3 - N 12 /117. BD*( 1) C 4 - N 12 0.66 1.23 0.036 8. BD ( 1) C 3 - N 12 /120. BD*( 1) H 9 - N 12 0.33 1.25 0.026 9. BD ( 1) C 4 - C 5 / 23. RY*( 1) C 1 0.35 1.99 0.033 9. BD ( 1) C 4 - C 5 / 24. RY*( 2) C 1 0.64 1.42 0.038 9. BD ( 1) C 4 - C 5 / 97. RY*( 1) N 12 0.28 2.34 0.032 9. BD ( 1) C 4 - C 5 / 98. RY*( 2) N 12 0.46 1.94 0.038 9. BD ( 1) C 4 - C 5 /108. BD*( 1) C 1 - C 5 1.32 1.28 0.052 9. BD ( 1) C 4 - C 5 /109. BD*( 1) C 1 - H 6 0.95 1.22 0.043 9. BD ( 1) C 4 - C 5 /116. BD*( 1) C 4 - H 10 0.90 1.19 0.041 9. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - N 12 0.51 1.16 0.031 9. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 0.63 1.19 0.035 9. BD ( 1) C 4 - C 5 /120. BD*( 1) H 9 - N 12 1.10 1.18 0.046 10. BD ( 1) C 4 - H 10 / 63. RY*( 1) C 5 0.70 1.80 0.045 10. BD ( 1) C 4 - H 10 / 97. RY*( 1) N 12 0.43 2.17 0.039 10. BD ( 1) C 4 - H 10 /108. BD*( 1) C 1 - C 5 1.83 1.10 0.057 10. BD ( 1) C 4 - H 10 /114. BD*( 1) C 3 - N 12 1.94 0.98 0.055 10. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.86 1.16 0.040 11. BD ( 1) C 4 - N 12 / 43. RY*( 1) C 3 0.78 1.94 0.049 11. BD ( 1) C 4 - N 12 / 44. RY*( 2) C 3 0.37 1.45 0.029 11. BD ( 1) C 4 - N 12 / 64. RY*( 2) C 5 0.69 1.50 0.041 11. BD ( 1) C 4 - N 12 /113. BD*( 1) C 3 - H 8 0.75 1.26 0.039 11. BD ( 1) C 4 - N 12 /114. BD*( 1) C 3 - N 12 0.66 1.23 0.036 11. BD ( 1) C 4 - N 12 /115. BD*( 1) C 4 - C 5 0.62 1.41 0.037 11. BD ( 1) C 4 - N 12 /119. BD*( 1) C 5 - H 11 0.94 1.26 0.043 11. BD ( 1) C 4 - N 12 /120. BD*( 1) H 9 - N 12 0.33 1.25 0.026 12. BD ( 2) C 4 - N 12 / 45. RY*( 3) C 3 0.62 2.12 0.048 12. BD ( 2) C 4 - N 12 / 65. RY*( 3) C 5 0.29 1.66 0.029 12. BD ( 2) C 4 - N 12 / 86. RY*( 2) H 9 0.28 2.55 0.036 12. BD ( 2) C 4 - N 12 /111. BD*( 2) C 2 - C 3 11.99 0.35 0.083 13. BD ( 1) C 5 - H 11 / 23. RY*( 1) C 1 0.54 1.79 0.040 13. BD ( 1) C 5 - H 11 / 53. RY*( 1) C 4 0.57 1.67 0.039 13. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 2 1.46 1.08 0.050 13. BD ( 1) C 5 - H 11 /108. BD*( 1) C 1 - C 5 0.30 1.08 0.023 13. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.54 1.14 0.031 13. BD ( 1) C 5 - H 11 /117. BD*( 1) C 4 - N 12 2.81 0.96 0.066 14. BD ( 1) H 9 - N 12 / 43. RY*( 1) C 3 0.51 1.83 0.039 14. BD ( 1) H 9 - N 12 / 53. RY*( 1) C 4 0.51 1.83 0.039 14. BD ( 1) H 9 - N 12 /110. BD*( 1) C 2 - C 3 1.18 1.29 0.049 14. BD ( 1) H 9 - N 12 /115. BD*( 1) C 4 - C 5 1.18 1.29 0.049 15. CR ( 1) C 1 / 34. RY*( 2) C 2 0.73 10.75 0.112 15. CR ( 1) C 1 / 64. RY*( 2) C 5 0.73 10.75 0.112 15. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.36 10.65 0.078 15. CR ( 1) C 1 /112. BD*( 1) C 2 - H 7 0.33 10.51 0.074 15. CR ( 1) C 1 /115. BD*( 1) C 4 - C 5 0.36 10.65 0.078 15. CR ( 1) C 1 /119. BD*( 1) C 5 - H 11 0.33 10.51 0.074 16. CR ( 1) C 2 / 24. RY*( 2) C 1 0.69 10.76 0.109 16. CR ( 1) C 2 / 43. RY*( 1) C 3 0.43 11.20 0.087 16. CR ( 1) C 2 / 44. RY*( 2) C 3 0.64 10.71 0.104 16. CR ( 1) C 2 /109. BD*( 1) C 1 - H 6 0.31 10.55 0.072 16. CR ( 1) C 2 /110. BD*( 1) C 2 - C 3 0.29 10.67 0.071 16. CR ( 1) C 2 /113. BD*( 1) C 3 - H 8 0.44 10.52 0.086 16. CR ( 1) C 2 /114. BD*( 1) C 3 - N 12 0.32 10.49 0.074 17. CR ( 1) C 3 / 33. RY*( 1) C 2 0.31 11.35 0.074 17. CR ( 1) C 3 / 34. RY*( 2) C 2 0.91 10.80 0.125 17. CR ( 1) C 3 /107. BD*( 1) C 1 - C 2 0.43 10.65 0.086 17. CR ( 1) C 3 /110. BD*( 1) C 2 - C 3 0.48 10.71 0.091 17. CR ( 1) C 3 /112. BD*( 1) C 2 - H 7 0.32 10.57 0.073 17. CR ( 1) C 3 /117. BD*( 1) C 4 - N 12 0.47 10.53 0.090 17. CR ( 1) C 3 /120. BD*( 1) H 9 - N 12 0.35 10.55 0.077 18. CR ( 1) C 4 / 63. RY*( 1) C 5 0.31 11.35 0.074 18. CR ( 1) C 4 / 64. RY*( 2) C 5 0.91 10.80 0.125 18. CR ( 1) C 4 /108. BD*( 1) C 1 - C 5 0.43 10.65 0.086 18. CR ( 1) C 4 /114. BD*( 1) C 3 - N 12 0.47 10.53 0.090 18. CR ( 1) C 4 /115. BD*( 1) C 4 - C 5 0.48 10.71 0.091 18. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.32 10.57 0.073 18. CR ( 1) C 4 /120. BD*( 1) H 9 - N 12 0.35 10.55 0.077 19. CR ( 1) C 5 / 24. RY*( 2) C 1 0.69 10.76 0.109 19. CR ( 1) C 5 / 53. RY*( 1) C 4 0.43 11.20 0.087 19. CR ( 1) C 5 / 54. RY*( 2) C 4 0.64 10.71 0.104 19. CR ( 1) C 5 /109. BD*( 1) C 1 - H 6 0.31 10.55 0.072 19. CR ( 1) C 5 /115. BD*( 1) C 4 - C 5 0.29 10.67 0.071 19. CR ( 1) C 5 /116. BD*( 1) C 4 - H 10 0.44 10.52 0.086 19. CR ( 1) C 5 /117. BD*( 1) C 4 - N 12 0.32 10.49 0.074 20. CR ( 1) N 12 / 44. RY*( 2) C 3 0.90 14.87 0.146 20. CR ( 1) N 12 / 47. RY*( 5) C 3 0.30 15.28 0.086 20. CR ( 1) N 12 / 54. RY*( 2) C 4 0.90 14.87 0.146 20. CR ( 1) N 12 / 56. RY*( 4) C 4 0.30 15.28 0.086 21. LP*( 1) C 1 / 27. RY*( 5) C 1 1.89 0.87 0.087 21. LP*( 1) C 1 / 37. RY*( 5) C 2 0.75 1.40 0.069 21. LP*( 1) C 1 / 67. RY*( 5) C 5 0.74 1.42 0.069 21. LP*( 1) C 1 /111. BD*( 2) C 2 - C 3 26.37 0.09 0.092 21. LP*( 1) C 1 /118. BD*( 2) C 4 - N 12 0.55 0.04 0.007 22. LP ( 1) C 5 / 21. LP*( 1) C 1 167.10 0.06 0.133 22. LP ( 1) C 5 / 25. RY*( 3) C 1 0.31 2.07 0.043 22. LP ( 1) C 5 / 27. RY*( 5) C 1 0.84 0.93 0.048 22. LP ( 1) C 5 / 57. RY*( 5) C 4 1.64 1.02 0.070 22. LP ( 1) C 5 / 65. RY*( 3) C 5 0.47 1.47 0.045 22. LP ( 1) C 5 / 67. RY*( 5) C 5 0.44 1.48 0.044 22. LP ( 1) C 5 /118. BD*( 2) C 4 - N 12 86.19 0.10 0.130 111. BD*( 2) C 2 - C 3 / 35. RY*( 3) C 2 0.48 1.33 0.092 111. BD*( 2) C 2 - C 3 / 46. RY*( 4) C 3 1.06 0.81 0.106 118. BD*( 2) C 4 - N 12 / 55. RY*( 3) C 4 0.80 1.76 0.097 118. BD*( 2) C 4 - N 12 / 57. RY*( 5) C 4 0.52 0.93 0.057 118. BD*( 2) C 4 - N 12 / 65. RY*( 3) C 5 0.38 1.37 0.059 118. BD*( 2) C 4 - N 12 / 99. RY*( 3) N 12 0.96 0.98 0.079 118. BD*( 2) C 4 - N 12 /111. BD*( 2) C 2 - C 3 15.79 0.06 0.064 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6N) 1. BD ( 1) C 1 - C 2 0.98984 -0.64379 113(v),110(g),119(v),44(v) 108(g),109(g),112(g),64(v) 63(v) 2. BD ( 1) C 1 - C 5 0.98984 -0.64381 116(v),115(g),112(v),54(v) 107(g),109(g),119(g),34(v) 33(v) 3. BD ( 1) C 1 - H 6 0.99225 -0.48872 110(v),115(v),33(v),63(v) 108(g),107(g) 4. BD ( 1) C 2 - C 3 0.99122 -0.69953 107(g),120(v),109(v),113(g) 24(v),112(g),114(g),98(v) 23(v),97(v) 5. BD ( 2) C 2 - C 3 0.84561 -0.23357 21(v),118(v),27(v),111(g) 6. BD ( 1) C 2 - H 7 0.98906 -0.50223 114(v),108(v),43(v),23(v) 110(g),107(g) 7. BD ( 1) C 3 - H 8 0.99149 -0.52361 117(v),107(v),110(g),33(v) 97(v) 8. BD ( 1) C 3 - N 12 0.99409 -0.76888 112(v),53(v),116(v),34(v) 117(g),110(g),54(v),120(g) 9. BD ( 1) C 4 - C 5 0.99122 -0.69952 108(g),120(v),109(v),116(g) 24(v),119(g),117(g),98(v) 23(v),97(v) 10. BD ( 1) C 4 - H 10 0.99149 -0.52361 114(v),108(v),115(g),63(v) 97(v) 11. BD ( 1) C 4 - N 12 0.99409 -0.76890 119(v),43(v),113(v),64(v) 114(g),115(g),44(v),120(g) 12. BD ( 2) C 4 - N 12 0.89774 -0.28972 111(v),45(v),65(v),86(v) 13. BD ( 1) C 5 - H 11 0.98906 -0.50222 117(v),107(v),53(v),23(v) 115(g),108(g) 14. BD ( 1) H 9 - N 12 0.99481 -0.65441 110(v),115(v),43(v),53(v) 15. CR ( 1) C 1 0.99959 -10.01658 34(v),64(v),110(v),115(v) 112(v),119(v) 16. CR ( 1) C 2 0.99956 -10.03073 24(v),44(v),113(v),43(v) 114(v),109(v),110(g),108(v) 17. CR ( 1) C 3 0.99956 -10.07198 34(v),110(g),117(v),107(v) 120(v),112(v),33(v) 18. CR ( 1) C 4 0.99956 -10.07198 64(v),115(g),114(v),108(v) 120(v),119(v),63(v) 19. CR ( 1) C 5 0.99956 -10.03073 24(v),54(v),116(v),53(v) 117(v),109(v),115(g),107(v) 20. CR ( 1) N 12 0.99972 -14.19696 54(v),44(v),47(v),56(v) 21. LP*( 1) C 1 0.34847 -0.03431 111(v),27(g),37(v),67(v) 118(r) 22. LP ( 1) C 5 0.54471 -0.09398 21(v),118(v),57(v),27(v) 65(g),67(g),25(v) 23. RY*( 1) C 1 0.00228 1.29014 24. RY*( 2) C 1 0.00124 0.72481 25. RY*( 3) C 1 0.00020 1.97299 26. RY*( 4) C 1 0.00009 1.15240 27. RY*( 5) C 1 0.00006 0.83566 28. RY*( 6) C 1 0.00004 2.44027 29. RY*( 7) C 1 0.00000 1.77627 30. RY*( 8) C 1 0.00001 4.14488 31. RY*( 9) C 1 0.00001 2.42507 32. RY*( 10) C 1 0.00001 2.40938 33. RY*( 1) C 2 0.00224 1.27379 34. RY*( 2) C 2 0.00114 0.73027 35. RY*( 3) C 2 0.00019 1.39172 36. RY*( 4) C 2 0.00013 1.31221 37. RY*( 5) C 2 0.00010 1.36409 38. RY*( 6) C 2 0.00003 2.28691 39. RY*( 7) C 2 0.00001 4.14994 40. RY*( 8) C 2 0.00001 2.37559 41. RY*( 9) C 2 0.00001 2.39492 42. RY*( 10) C 2 0.00000 1.76294 43. RY*( 1) C 3 0.00257 1.17245 44. RY*( 2) C 3 0.00125 0.67635 45. RY*( 3) C 3 0.00056 1.82671 46. RY*( 4) C 3 0.00022 0.86615 47. RY*( 5) C 3 0.00023 1.07837 48. RY*( 6) C 3 0.00009 2.33639 49. RY*( 7) C 3 0.00003 4.04185 50. RY*( 8) C 3 0.00000 1.81802 51. RY*( 9) C 3 0.00001 2.43293 52. RY*( 10) C 3 0.00000 2.37580 53. RY*( 1) C 4 0.00257 1.17245 54. RY*( 2) C 4 0.00125 0.67634 55. RY*( 3) C 4 0.00083 1.76220 56. RY*( 4) C 4 0.00023 1.07842 57. RY*( 5) C 4 0.00021 0.92838 58. RY*( 6) C 4 0.00009 2.33636 59. RY*( 7) C 4 0.00003 4.04182 60. RY*( 8) C 4 0.00000 1.81802 61. RY*( 9) C 4 0.00001 2.43229 62. RY*( 10) C 4 0.00000 2.37645 63. RY*( 1) C 5 0.00224 1.27380 64. RY*( 2) C 5 0.00114 0.73027 65. RY*( 3) C 5 0.00017 1.37234 66. RY*( 4) C 5 0.00013 1.31222 67. RY*( 5) C 5 0.00010 1.38399 68. RY*( 6) C 5 0.00003 2.28694 69. RY*( 7) C 5 0.00001 4.14930 70. RY*( 8) C 5 0.00001 2.37593 71. RY*( 9) C 5 0.00001 2.39520 72. RY*( 10) C 5 0.00000 1.76293 73. RY*( 1) H 6 0.00036 0.59499 74. RY*( 2) H 6 0.00003 2.54904 75. RY*( 3) H 6 0.00004 2.26100 76. RY*( 4) H 6 0.00001 3.04478 77. RY*( 1) H 7 0.00035 0.59168 78. RY*( 2) H 7 0.00007 2.24468 79. RY*( 3) H 7 0.00004 2.54198 80. RY*( 4) H 7 0.00001 3.01835 81. RY*( 1) H 8 0.00037 0.56066 82. RY*( 2) H 8 0.00005 2.23128 83. RY*( 3) H 8 0.00002 2.62122 84. RY*( 4) H 8 0.00001 2.93151 85. RY*( 1) H 9 0.00072 0.56456 86. RY*( 2) H 9 0.00018 2.25800 87. RY*( 3) H 9 0.00007 2.52099 88. RY*( 4) H 9 0.00001 3.04531 89. RY*( 1) H 10 0.00037 0.56067 90. RY*( 2) H 10 0.00005 2.23129 91. RY*( 3) H 10 0.00002 2.62121 92. RY*( 4) H 10 0.00001 2.93151 93. RY*( 1) H 11 0.00035 0.59168 94. RY*( 2) H 11 0.00007 2.24468 95. RY*( 3) H 11 0.00004 2.54198 96. RY*( 4) H 11 0.00001 3.01835 97. RY*( 1) N 12 0.00144 1.64228 98. RY*( 2) N 12 0.00067 1.23737 99. RY*( 3) N 12 0.00033 0.98276 100. RY*( 4) N 12 0.00028 1.86606 101. RY*( 5) N 12 0.00007 1.43100 102. RY*( 6) N 12 0.00004 2.33519 103. RY*( 7) N 12 0.00000 1.80038 104. RY*( 8) N 12 0.00001 3.94007 105. RY*( 9) N 12 0.00001 2.37150 106. RY*( 10) N 12 0.00001 2.38153 107. BD*( 1) C 1 - C 2 0.00708 0.57622 108. BD*( 1) C 1 - C 5 0.00708 0.57626 109. BD*( 1) C 1 - H 6 0.00500 0.51562 110. BD*( 1) C 2 - C 3 0.00658 0.63667 111. BD*( 2) C 2 - C 3 0.12066 0.06028 21(v),118(v),46(g),35(g) 112. BD*( 1) C 2 - H 7 0.00567 0.49438 113. BD*( 1) C 3 - H 8 0.00565 0.48883 114. BD*( 1) C 3 - N 12 0.00967 0.45907 115. BD*( 1) C 4 - C 5 0.00658 0.63665 116. BD*( 1) C 4 - H 10 0.00565 0.48883 117. BD*( 1) C 4 - N 12 0.00967 0.45910 118. BD*( 2) C 4 - N 12 0.23907 0.00194 111(v),99(g),55(g),57(g) 65(v) 119. BD*( 1) C 5 - H 11 0.00567 0.49438 120. BD*( 1) H 9 - N 12 0.00552 0.47994 ------------------------------- Total Lewis 20.18406 ( 96.1146%) Valence non-Lewis 0.78802 ( 3.7525%) Rydberg non-Lewis 0.02793 ( 0.1330%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 0.50000 1|1| IMPERIAL COLLEGE-CHWS-279|SP|UB3LYP|6-31G(d,p)|C5H6N1(2)|SMC112|1 8-Dec-2014|0||# ub3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||py ridine energy||0,2|C,0,1.44858794,0.00005031,-0.00001955|C,0,0.7101400 6,1.21548479,0.00000993|C,0,-0.65464187,1.21394578,0.00002299|C,0,-0.6 5454762,-1.21398949,0.00001454|C,0,0.71024937,-1.21541844,0.00001832|H ,0,2.53096672,0.00012148,-0.00005232|H,0,1.22271616,2.1725726,0.000052 33|H,0,-1.26044162,2.11107945,0.00006958|H,0,-2.35636447,-0.00008493,0 .00029287|H,0,-1.26023196,-2.11120151,0.00005417|H,0,1.22286752,-2.172 48476,0.0000675|N,0,-1.35117709,-0.00006286,-0.00010879||Version=EM64W -G09RevD.01|State=2-A|HF=-248.8477416|S2=0.770635|S2-1=0.|S2A=0.750278 |RMSD=7.195e-009|Dipole=-0.7665037,-0.0000056,0.0002879|Quadrupole=3.3 297063,1.1731005,-4.5028068,0.0000817,-0.0012589,-0.0000005|PG=C01 [X( C5H6N1)]||@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 18 15:34:49 2014.