Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2084. 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 21-Oct-2014 ****************************************** %chk=H:\Phyllis work\3rdyearlab\WLL_pyridinium_opt_MO.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------- Pytidinium MO ------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.19024 0.66692 C 0. 1.21171 -0.71675 C 0. 0. -1.41546 C 0. -1.21171 -0.71675 C 0. -1.19024 0.66692 H 0. 2.07942 1.28561 H 0. 2.16343 -1.2347 H 0. 0. -2.5007 H 0. -2.16343 -1.2347 H 0. -2.07942 1.28561 H 0. 0. 2.32595 N 0. 0. 1.30908 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.190242 0.666925 2 6 0 0.000000 1.211712 -0.716747 3 6 0 0.000000 0.000000 -1.415458 4 6 0 0.000000 -1.211712 -0.716747 5 6 0 0.000000 -1.190242 0.666925 6 1 0 0.000000 2.079419 1.285610 7 1 0 0.000000 2.163434 -1.234695 8 1 0 0.000000 0.000000 -2.500702 9 1 0 0.000000 -2.163434 -1.234695 10 1 0 0.000000 -2.079419 1.285610 11 1 0 0.000000 0.000000 2.325953 12 7 0 0.000000 0.000000 1.309077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383838 0.000000 3 C 2.398540 1.398729 0.000000 4 C 2.771990 2.423424 1.398729 0.000000 5 C 2.380485 2.771990 2.398540 1.383838 0.000000 6 H 1.083239 2.182281 3.408776 3.852399 3.327680 7 H 2.136179 1.083534 2.170972 3.414656 3.855295 8 H 3.383864 2.156557 1.085243 2.156557 3.383864 9 H 3.855295 3.414656 2.170972 1.083534 2.136179 10 H 3.327680 3.852399 3.408776 2.182281 1.083239 11 H 2.041825 3.275098 3.741411 3.275098 2.041825 12 N 1.352419 2.360553 2.724535 2.360553 1.352419 6 7 8 9 10 6 H 0.000000 7 H 2.521705 0.000000 8 H 4.319738 2.506635 0.000000 9 H 4.934950 4.326867 2.506635 0.000000 10 H 4.158838 4.934950 4.319738 2.521705 0.000000 11 H 2.325144 4.166372 4.826654 4.166372 2.325144 12 N 2.079551 3.339345 3.809779 3.339345 2.079551 11 12 11 H 0.000000 12 N 1.016876 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.190242 0.666925 2 6 0 0.000000 1.211712 -0.716747 3 6 0 0.000000 0.000000 -1.415458 4 6 0 0.000000 -1.211712 -0.716747 5 6 0 0.000000 -1.190242 0.666925 6 1 0 0.000000 2.079419 1.285610 7 1 0 0.000000 2.163434 -1.234695 8 1 0 0.000000 0.000000 -2.500702 9 1 0 0.000000 -2.163434 -1.234695 10 1 0 0.000000 -2.079419 1.285610 11 1 0 0.000000 0.000000 2.325953 12 7 0 0.000000 0.000000 1.309077 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831682 5.6655273 2.8618717 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9885603766 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 9.11D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 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 orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668074027 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.63690 -10.45807 -10.45806 -10.41807 -10.40823 Alpha occ. eigenvalues -- -10.40821 -1.21399 -1.02631 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79009 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65086 -0.64062 -0.57739 -0.57433 -0.50847 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25841 -0.22034 -0.12817 -0.07316 -0.05980 Alpha virt. eigenvalues -- -0.04343 -0.03531 -0.00499 0.01205 0.06131 Alpha virt. eigenvalues -- 0.08174 0.09930 0.10521 0.22792 0.25358 Alpha virt. eigenvalues -- 0.31050 0.32155 0.34486 0.36223 0.38381 Alpha virt. eigenvalues -- 0.38782 0.39753 0.40258 0.41022 0.43120 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60568 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63202 0.64883 0.70354 0.71888 Alpha virt. eigenvalues -- 0.76127 0.78772 0.86483 0.90177 0.94544 Alpha virt. eigenvalues -- 0.96123 1.01904 1.05306 1.05616 1.17129 Alpha virt. eigenvalues -- 1.17285 1.19579 1.19721 1.22932 1.27447 Alpha virt. eigenvalues -- 1.49191 1.52414 1.55290 1.67957 1.68148 Alpha virt. eigenvalues -- 1.74584 1.75802 1.76379 1.76529 1.77670 Alpha virt. eigenvalues -- 1.81692 1.87590 1.91156 2.06877 2.08232 Alpha virt. eigenvalues -- 2.13637 2.15860 2.16469 2.19600 2.20174 Alpha virt. eigenvalues -- 2.20810 2.22523 2.22923 2.26429 2.26478 Alpha virt. eigenvalues -- 2.27923 2.36176 2.39382 2.39821 2.45313 Alpha virt. eigenvalues -- 2.57584 2.60413 2.61735 2.83152 2.85810 Alpha virt. eigenvalues -- 2.90813 3.03118 3.03178 3.04319 3.17194 Alpha virt. eigenvalues -- 3.28333 3.32208 3.75444 3.86417 3.94837 Alpha virt. eigenvalues -- 3.98240 4.13668 4.22312 4.57602 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -14.63690 -10.45807 -10.45806 -10.41807 -10.40823 1 1 C 1S 0.00004 0.70202 0.70193 -0.00020 -0.00443 2 2S 0.00020 0.03496 0.03434 -0.00012 -0.00049 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00028 -0.00081 -0.00071 0.00003 -0.00001 5 2PZ 0.00017 0.00018 0.00032 0.00007 0.00026 6 3S -0.00029 -0.00893 -0.00548 -0.00196 0.00406 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00003 0.00053 -0.00194 0.00080 -0.00090 9 3PZ -0.00028 0.00389 -0.00059 0.00059 -0.00139 10 4XX -0.00002 -0.00675 -0.00698 -0.00004 -0.00004 11 4YY 0.00012 -0.00637 -0.00614 0.00001 -0.00014 12 4ZZ 0.00009 -0.00639 -0.00636 0.00006 -0.00033 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00002 -0.00011 -0.00014 0.00002 0.00001 16 2 C 1S 0.00000 0.00414 0.00412 0.02693 0.70199 17 2S 0.00009 -0.00012 0.00011 0.00081 0.03518 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.00003 -0.00001 0.00030 -0.00030 20 2PZ -0.00003 -0.00018 -0.00029 0.00013 0.00024 21 3S -0.00038 0.00444 -0.00032 0.00691 -0.01070 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00029 0.00026 0.00173 -0.00355 0.00200 24 3PZ -0.00014 0.00316 0.00036 0.00033 -0.00101 25 4XX 0.00000 -0.00013 -0.00009 -0.00045 -0.00677 26 4YY -0.00004 -0.00025 -0.00027 -0.00070 -0.00654 27 4ZZ -0.00008 -0.00028 -0.00035 -0.00060 -0.00644 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00006 -0.00002 0.00003 -0.00013 0.00000 31 3 C 1S 0.00000 0.00000 -0.00002 0.99208 0.00000 32 2S -0.00001 0.00000 -0.00038 0.04947 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00008 0.00000 0.00000 -0.00036 35 2PZ 0.00000 0.00000 -0.00003 0.00042 0.00000 36 3S 0.00043 0.00000 0.00295 -0.01749 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00142 0.00000 0.00000 0.00221 39 3PZ 0.00024 0.00000 0.00188 -0.00432 0.00000 40 4XX 0.00000 0.00000 -0.00011 -0.00952 0.00000 41 4YY -0.00001 0.00000 0.00011 -0.00907 0.00000 42 4ZZ -0.00001 0.00000 0.00013 -0.00910 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00009 0.00000 0.00000 -0.00015 46 4 C 1S 0.00000 -0.00414 0.00412 0.02693 -0.70199 47 2S 0.00009 0.00012 0.00011 0.00081 -0.03518 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00003 0.00001 -0.00030 -0.00030 50 2PZ -0.00003 0.00018 -0.00029 0.00013 -0.00024 51 3S -0.00038 -0.00444 -0.00032 0.00691 0.01070 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00029 0.00026 -0.00173 0.00355 0.00200 54 3PZ -0.00014 -0.00316 0.00036 0.00033 0.00101 55 4XX 0.00000 0.00013 -0.00009 -0.00045 0.00677 56 4YY -0.00004 0.00025 -0.00027 -0.00070 0.00654 57 4ZZ -0.00008 0.00028 -0.00035 -0.00060 0.00644 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00006 -0.00002 -0.00003 0.00013 0.00000 61 5 C 1S 0.00004 -0.70202 0.70193 -0.00020 0.00443 62 2S 0.00020 -0.03496 0.03434 -0.00012 0.00049 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00028 -0.00081 0.00071 -0.00003 -0.00001 65 2PZ 0.00017 -0.00018 0.00032 0.00007 -0.00026 66 3S -0.00029 0.00893 -0.00548 -0.00196 -0.00406 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00003 0.00053 0.00194 -0.00080 -0.00090 69 3PZ -0.00028 -0.00389 -0.00059 0.00059 0.00139 70 4XX -0.00002 0.00675 -0.00698 -0.00004 0.00004 71 4YY 0.00012 0.00637 -0.00614 0.00001 0.00014 72 4ZZ 0.00009 0.00639 -0.00636 0.00006 0.00033 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00002 -0.00011 0.00014 -0.00002 0.00001 76 6 H 1S -0.00003 -0.00046 -0.00018 -0.00002 0.00000 77 2S 0.00011 0.00030 0.00213 -0.00008 0.00021 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00008 0.00018 0.00013 0.00000 -0.00004 80 3PZ 0.00000 -0.00005 0.00002 -0.00003 -0.00003 81 7 H 1S 0.00000 -0.00004 -0.00008 0.00004 -0.00034 82 2S -0.00011 0.00017 -0.00045 0.00072 0.00066 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY -0.00002 -0.00008 -0.00008 -0.00006 0.00012 85 3PZ 0.00000 -0.00002 0.00004 0.00005 -0.00006 86 8 H 1S 0.00001 0.00000 0.00002 -0.00050 0.00000 87 2S 0.00005 0.00000 0.00064 0.00081 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00002 90 3PZ 0.00000 0.00000 -0.00002 -0.00019 0.00000 91 9 H 1S 0.00000 0.00004 -0.00008 0.00004 0.00034 92 2S -0.00011 -0.00017 -0.00045 0.00072 -0.00066 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00002 -0.00008 0.00008 0.00006 0.00012 95 3PZ 0.00000 0.00002 0.00004 0.00005 0.00006 96 10 H 1S -0.00003 0.00046 -0.00018 -0.00002 0.00000 97 2S 0.00011 -0.00030 0.00213 -0.00008 -0.00021 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY -0.00008 0.00018 -0.00013 0.00000 -0.00004 100 3PZ 0.00000 0.00005 0.00002 -0.00003 0.00003 101 11 H 1S 0.00032 0.00000 -0.00010 0.00003 0.00000 102 2S -0.00062 0.00000 -0.00047 0.00005 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00023 0.00000 0.00000 0.00006 105 3PZ -0.00003 0.00000 -0.00021 -0.00001 0.00000 106 12 N 1S 0.99262 0.00000 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0.00000 0.00000 0.00000 113 3PY 0.00010 0.00121 0.00000 0.00000 0.00000 114 3PZ 0.00004 0.00064 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.21571 97 2S 0.08464 0.08790 98 3PX 0.00000 0.00000 0.00017 99 3PY 0.00000 0.00000 0.00000 0.00046 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 101 11 H 1S -0.00003 -0.00111 0.00000 0.00000 0.00000 102 2S -0.00083 -0.00273 0.00000 -0.00003 -0.00001 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 105 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00020 0.00000 0.00000 0.00000 107 2S -0.00013 -0.00308 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY -0.00044 -0.00560 0.00000 0.00002 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00373 -0.01356 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 113 3PY -0.00368 -0.01173 0.00000 0.00016 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 115 4XX 0.00000 0.00010 0.00000 0.00000 0.00000 116 4YY 0.00022 0.00084 0.00000 0.00001 0.00000 117 4ZZ -0.00001 -0.00030 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 -0.00001 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 H 1S 0.20959 102 2S 0.05349 0.03989 103 3PX 0.00000 0.00000 0.00045 104 3PY 0.00000 0.00000 0.00000 0.00026 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00120 106 12 N 1S -0.00200 -0.00057 0.00000 0.00000 -0.00042 107 2S 0.03139 0.00420 0.00000 0.00000 0.00546 108 2PX 0.00000 0.00000 0.00239 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00167 0.00000 110 2PZ 0.09664 0.02508 0.00000 0.00000 0.00590 111 3S 0.06177 0.01223 0.00000 0.00000 0.00432 112 3PX 0.00000 0.00000 0.00263 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00114 0.00000 114 3PZ 0.07175 0.03133 0.00000 0.00000 0.00045 115 4XX -0.00089 -0.00049 0.00000 0.00000 -0.00011 116 4YY -0.00121 -0.00166 0.00000 0.00000 -0.00006 117 4ZZ 0.00384 0.00253 0.00000 0.00000 0.00003 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 -0.00009 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00007 0.00000 106 107 108 109 110 106 12 N 1S 2.05959 107 2S -0.02612 0.39515 108 2PX 0.00000 0.00000 0.58132 109 2PY 0.00000 0.00000 0.00000 0.51848 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.52730 111 3S -0.03648 0.36083 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.20246 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11398 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.12901 115 4XX -0.00044 -0.01098 0.00000 0.00000 0.00000 116 4YY -0.00077 -0.00246 0.00000 0.00000 0.00000 117 4ZZ -0.00072 -0.00389 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 0.56174 112 3PX 0.00000 0.26321 113 3PY 0.00000 0.00000 0.09686 114 3PZ 0.00000 0.00000 0.00000 0.12052 115 4XX -0.01306 0.00000 0.00000 0.00000 0.00096 116 4YY -0.00455 0.00000 0.00000 0.00000 0.00008 117 4ZZ -0.00324 0.00000 0.00000 0.00000 0.00007 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 0.00146 117 4ZZ -0.00026 0.00134 118 4XY 0.00000 0.00000 0.00115 119 4XZ 0.00000 0.00000 0.00000 0.00026 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00096 Gross orbital populations: 1 1 1 C 1S 1.99174 2 2S 0.73180 3 2PX 0.54812 4 2PY 0.71274 5 2PZ 0.78621 6 3S 0.38608 7 3PX 0.34478 8 3PY 0.11011 9 3PZ 0.19904 10 4XX -0.02558 11 4YY 0.00197 12 4ZZ 0.00156 13 4XY 0.00630 14 4XZ 0.00668 15 4YZ 0.01980 16 2 C 1S 1.99192 17 2S 0.71805 18 2PX 0.55022 19 2PY 0.77758 20 2PZ 0.75382 21 3S 0.53745 22 3PX 0.38290 23 3PY 0.23988 24 3PZ 0.15722 25 4XX -0.02447 26 4YY 0.00227 27 4ZZ 0.00087 28 4XY 0.00312 29 4XZ 0.00403 30 4YZ 0.01058 31 3 C 1S 1.99196 32 2S 0.73012 33 2PX 0.49067 34 2PY 0.76746 35 2PZ 0.78439 36 3S 0.51118 37 3PX 0.34588 38 3PY 0.15091 39 3PZ 0.23862 40 4XX -0.02453 41 4YY 0.00056 42 4ZZ 0.00148 43 4XY 0.00532 44 4XZ 0.00283 45 4YZ 0.01170 46 4 C 1S 1.99192 47 2S 0.71805 48 2PX 0.55022 49 2PY 0.77758 50 2PZ 0.75382 51 3S 0.53745 52 3PX 0.38290 53 3PY 0.23988 54 3PZ 0.15722 55 4XX -0.02447 56 4YY 0.00227 57 4ZZ 0.00087 58 4XY 0.00312 59 4XZ 0.00403 60 4YZ 0.01058 61 5 C 1S 1.99174 62 2S 0.73180 63 2PX 0.54812 64 2PY 0.71274 65 2PZ 0.78621 66 3S 0.38608 67 3PX 0.34478 68 3PY 0.11011 69 3PZ 0.19904 70 4XX -0.02558 71 4YY 0.00197 72 4ZZ 0.00156 73 4XY 0.00630 74 4XZ 0.00668 75 4YZ 0.01980 76 6 H 1S 0.52516 77 2S 0.25050 78 3PX 0.00234 79 3PY 0.00689 80 3PZ 0.00368 81 7 H 1S 0.52520 82 2S 0.27208 83 3PX 0.00234 84 3PY 0.00736 85 3PZ 0.00350 86 8 H 1S 0.52691 87 2S 0.26961 88 3PX 0.00198 89 3PY 0.00177 90 3PZ 0.00909 91 9 H 1S 0.52520 92 2S 0.27208 93 3PX 0.00234 94 3PY 0.00736 95 3PZ 0.00350 96 10 H 1S 0.52516 97 2S 0.25050 98 3PX 0.00234 99 3PY 0.00689 100 3PZ 0.00368 101 11 H 1S 0.50274 102 2S 0.13003 103 3PX 0.00564 104 3PY 0.00339 105 3PZ 0.01615 106 12 N 1S 1.99167 107 2S 0.78056 108 2PX 0.85527 109 2PY 0.84462 110 2PZ 0.84859 111 3S 0.89272 112 3PX 0.57952 113 3PY 0.29383 114 3PZ 0.38780 115 4XX -0.02551 116 4YY 0.00441 117 4ZZ -0.00192 118 4XY 0.00943 119 4XZ 0.00179 120 4YZ 0.00970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.712246 0.544366 -0.034404 -0.035860 -0.053527 0.382041 2 C 0.544366 4.781352 0.514072 -0.018883 -0.035860 -0.024916 3 C -0.034404 0.514072 4.757860 0.514072 -0.034404 0.003233 4 C -0.035860 -0.018883 0.514072 4.781352 0.544366 0.000146 5 C -0.053527 -0.035860 -0.034404 0.544366 4.712246 0.003086 6 H 0.382041 -0.024916 0.003233 0.000146 0.003086 0.473720 7 H -0.034457 0.384667 -0.026779 0.003885 0.000292 -0.003077 8 H 0.004485 -0.034064 0.381149 -0.034064 0.004485 -0.000107 9 H 0.000292 0.003885 -0.026779 0.384667 -0.034457 0.000009 10 H 0.003086 0.000146 0.003233 -0.024916 0.382041 -0.000135 11 H -0.027771 0.003909 -0.000052 0.003909 -0.027771 -0.004807 12 N 0.360846 -0.013231 -0.042675 -0.013231 0.360846 -0.040617 7 8 9 10 11 12 1 C -0.034457 0.004485 0.000292 0.003086 -0.027771 0.360846 2 C 0.384667 -0.034064 0.003885 0.000146 0.003909 -0.013231 3 C -0.026779 0.381149 -0.026779 0.003233 -0.000052 -0.042675 4 C 0.003885 -0.034064 0.384667 -0.024916 0.003909 -0.013231 5 C 0.000292 0.004485 -0.034457 0.382041 -0.027771 0.360846 6 H -0.003077 -0.000107 0.000009 -0.000135 -0.004807 -0.040617 7 H 0.487334 -0.004567 -0.000109 0.000009 -0.000105 0.003384 8 H -0.004567 0.496720 -0.004567 -0.000107 0.000013 -0.000012 9 H -0.000109 -0.004567 0.487334 -0.003077 -0.000105 0.003384 10 H 0.000009 -0.000107 -0.003077 0.473720 -0.004807 -0.040617 11 H -0.000105 0.000013 -0.000105 -0.004807 0.358369 0.357174 12 N 0.003384 -0.000012 0.003384 -0.040617 0.357174 6.537225 Mulliken charges: 1 1 C 0.178657 2 C -0.105443 3 C -0.008528 4 C -0.105443 5 C 0.178657 6 H 0.211424 7 H 0.189524 8 H 0.190636 9 H 0.189524 10 H 0.211424 11 H 0.342044 12 N -0.472477 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390081 2 C 0.084081 3 C 0.182108 4 C 0.084081 5 C 0.390081 12 N -0.130433 Electronic spatial extent (au): = 433.1671 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8723 Tot= 1.8723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4045 YY= -20.5269 ZZ= -16.7605 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1739 YY= 3.7038 ZZ= 7.4701 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.2118 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7581 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8373 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.0054 YYYY= -204.4161 ZZZZ= -173.6003 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7598 XXZZ= -51.4863 YYZZ= -64.6867 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.159885603766D+02 E-N=-9.985003306307D+02 KE= 2.461910695598D+02 Symmetry A1 KE= 1.602107737980D+02 Symmetry A2 KE= 2.340153128673D+00 Symmetry B1 KE= 5.025396901682D+00 Symmetry B2 KE= 7.861474573138D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.636901 21.955753 2 (B2)--O -10.458072 15.881386 3 (A1)--O -10.458061 15.880043 4 (A1)--O -10.418068 15.880700 5 (B2)--O -10.408225 15.879622 6 (A1)--O -10.408212 15.881302 7 (A1)--O -1.213993 1.925747 8 (A1)--O -1.026308 1.624841 9 (B2)--O -0.993206 1.710507 10 (A1)--O -0.864059 1.613260 11 (B2)--O -0.859820 1.633093 12 (A1)--O -0.790090 1.277444 13 (B2)--O -0.705949 1.536602 14 (A1)--O -0.699529 1.384837 15 (A1)--O -0.665894 1.246254 16 (B2)--O -0.650857 1.253466 17 (B1)--O -0.640623 1.272427 18 (B2)--O -0.577391 1.412697 19 (A1)--O -0.574328 1.435206 20 (B1)--O -0.508473 1.240271 21 (A2)--O -0.478859 1.170077 22 (B1)--V -0.258411 1.578151 23 (A2)--V -0.220345 1.413746 24 (A1)--V -0.128165 1.051231 25 (B1)--V -0.073165 1.755230 26 (A1)--V -0.059804 1.099215 27 (B2)--V -0.043430 1.025896 28 (A1)--V -0.035311 1.470071 29 (B2)--V -0.004987 1.370214 30 (A1)--V 0.012046 1.303621 31 (A1)--V 0.061313 1.531468 32 (B2)--V 0.081737 1.730895 33 (B2)--V 0.099296 1.591976 34 (A1)--V 0.105212 1.609366 35 (B2)--V 0.227918 1.389509 36 (A1)--V 0.253583 1.889978 37 (B1)--V 0.310497 1.989833 38 (B2)--V 0.321552 2.108337 39 (A1)--V 0.344865 2.347910 40 (A1)--V 0.362232 2.140652 41 (A2)--V 0.383807 1.979091 42 (A1)--V 0.387825 2.139417 43 (B1)--V 0.397526 2.044992 44 (B2)--V 0.402577 2.231785 45 (A1)--V 0.410216 2.004751 46 (B2)--V 0.431195 2.384071 47 (A2)--V 0.457038 2.143282 48 (B1)--V 0.490043 2.277585 49 (B1)--V 0.590523 2.572842 50 (A1)--V 0.605678 2.748759 51 (B2)--V 0.611280 2.490042 52 (A1)--V 0.622639 2.473997 53 (A1)--V 0.632021 2.557076 54 (B2)--V 0.648834 2.414549 55 (B2)--V 0.703545 2.649168 56 (A1)--V 0.718881 2.443764 57 (A1)--V 0.761268 2.395576 58 (B2)--V 0.787717 2.633240 59 (B2)--V 0.864833 2.103502 60 (A1)--V 0.901773 2.263007 61 (A1)--V 0.945438 2.190663 62 (B2)--V 0.961227 2.311397 63 (A2)--V 1.019037 2.410570 64 (B1)--V 1.053064 2.375048 65 (A1)--V 1.056158 2.390385 66 (B1)--V 1.171287 2.512648 67 (A2)--V 1.172852 2.514216 68 (A2)--V 1.195788 2.565269 69 (B1)--V 1.197208 2.560522 70 (B2)--V 1.229320 2.504639 71 (A1)--V 1.274474 2.701023 72 (A1)--V 1.491913 2.802387 73 (A1)--V 1.524145 2.923484 74 (B2)--V 1.552899 3.146853 75 (B2)--V 1.679566 3.315699 76 (A1)--V 1.681483 3.307648 77 (A1)--V 1.745837 3.336387 78 (A2)--V 1.758022 3.034951 79 (A1)--V 1.763790 3.217397 80 (B1)--V 1.765290 3.038615 81 (B2)--V 1.776703 3.354775 82 (B1)--V 1.816924 2.999344 83 (B2)--V 1.875900 3.521407 84 (A1)--V 1.911562 3.632774 85 (B1)--V 2.068774 3.530489 86 (A2)--V 2.082323 3.568659 87 (B2)--V 2.136373 3.542775 88 (B1)--V 2.158601 3.273228 89 (A1)--V 2.164693 3.581250 90 (A2)--V 2.195998 3.328982 91 (B2)--V 2.201737 3.533782 92 (B1)--V 2.208104 3.340323 93 (B2)--V 2.225225 3.616293 94 (A1)--V 2.229232 3.865911 95 (A1)--V 2.264292 4.057334 96 (B2)--V 2.264784 3.995154 97 (A1)--V 2.279225 3.955346 98 (B2)--V 2.361758 3.925246 99 (A2)--V 2.393818 3.605803 100 (B1)--V 2.398213 3.621931 101 (A2)--V 2.453127 3.968495 102 (B1)--V 2.575836 3.863461 103 (B2)--V 2.604130 4.211119 104 (A1)--V 2.617349 4.348918 105 (A1)--V 2.831522 4.509142 106 (B2)--V 2.858103 4.519839 107 (A1)--V 2.908135 5.107906 108 (A1)--V 3.031175 5.214460 109 (B2)--V 3.031778 4.841514 110 (A1)--V 3.043192 4.924421 111 (B2)--V 3.171942 5.103279 112 (A1)--V 3.283334 5.580387 113 (B2)--V 3.322085 5.441085 114 (A1)--V 3.754436 6.116401 115 (A1)--V 3.864166 10.122334 116 (B2)--V 3.948373 10.123515 117 (A1)--V 3.982398 10.170620 118 (A1)--V 4.136678 9.764226 119 (B2)--V 4.223121 9.848738 120 (A1)--V 4.576017 9.877907 Total kinetic energy from orbitals= 2.461910695598D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Pytidinium MO Storage needed: 43764 in NPA, 58119 in NBO ( 268434640 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99918 -10.32288 2 C 1 S Val( 2S) 0.95221 -0.40571 3 C 1 S Ryd( 3S) 0.00159 0.76056 4 C 1 S Ryd( 4S) 0.00008 3.79150 5 C 1 px Val( 2p) 0.89272 -0.33293 6 C 1 px Ryd( 3p) 0.00124 0.38493 7 C 1 py Val( 2p) 0.99144 -0.24983 8 C 1 py Ryd( 3p) 0.00563 0.70081 9 C 1 pz Val( 2p) 1.07427 -0.26272 10 C 1 pz Ryd( 3p) 0.00665 0.53559 11 C 1 dxy Ryd( 3d) 0.00081 1.69418 12 C 1 dxz Ryd( 3d) 0.00068 1.70627 13 C 1 dyz Ryd( 3d) 0.00123 2.34515 14 C 1 dx2y2 Ryd( 3d) 0.00063 2.12542 15 C 1 dz2 Ryd( 3d) 0.00062 2.24173 16 C 2 S Cor( 1S) 1.99912 -10.26443 17 C 2 S Val( 2S) 0.98865 -0.39722 18 C 2 S Ryd( 3S) 0.00068 0.97784 19 C 2 S Ryd( 4S) 0.00002 3.85858 20 C 2 px Val( 2p) 0.95416 -0.31078 21 C 2 px Ryd( 3p) 0.00024 0.42471 22 C 2 py Val( 2p) 1.19945 -0.26452 23 C 2 py Ryd( 3p) 0.00507 0.82181 24 C 2 pz Val( 2p) 1.08637 -0.25538 25 C 2 pz Ryd( 3p) 0.00477 0.60352 26 C 2 dxy Ryd( 3d) 0.00046 1.69915 27 C 2 dxz Ryd( 3d) 0.00040 1.72398 28 C 2 dyz Ryd( 3d) 0.00052 2.32734 29 C 2 dx2y2 Ryd( 3d) 0.00052 2.17755 30 C 2 dz2 Ryd( 3d) 0.00063 2.25330 31 C 3 S Cor( 1S) 1.99913 -10.27363 32 C 3 S Val( 2S) 0.99093 -0.39716 33 C 3 S Ryd( 3S) 0.00058 0.96776 34 C 3 S Ryd( 4S) 0.00003 3.85148 35 C 3 px Val( 2p) 0.84324 -0.30727 36 C 3 px Ryd( 3p) 0.00009 0.42492 37 C 3 py Val( 2p) 1.04572 -0.24040 38 C 3 py Ryd( 3p) 0.00423 0.50536 39 C 3 pz Val( 2p) 1.22953 -0.26780 40 C 3 pz Ryd( 3p) 0.00617 0.92302 41 C 3 dxy Ryd( 3d) 0.00046 1.72791 42 C 3 dxz Ryd( 3d) 0.00049 1.68094 43 C 3 dyz Ryd( 3d) 0.00070 2.23430 44 C 3 dx2y2 Ryd( 3d) 0.00040 2.19141 45 C 3 dz2 Ryd( 3d) 0.00072 2.30619 46 C 4 S Cor( 1S) 1.99912 -10.26443 47 C 4 S Val( 2S) 0.98865 -0.39722 48 C 4 S Ryd( 3S) 0.00068 0.97784 49 C 4 S Ryd( 4S) 0.00002 3.85858 50 C 4 px Val( 2p) 0.95416 -0.31078 51 C 4 px Ryd( 3p) 0.00024 0.42471 52 C 4 py Val( 2p) 1.19945 -0.26452 53 C 4 py Ryd( 3p) 0.00507 0.82181 54 C 4 pz Val( 2p) 1.08637 -0.25538 55 C 4 pz Ryd( 3p) 0.00477 0.60352 56 C 4 dxy Ryd( 3d) 0.00046 1.69915 57 C 4 dxz Ryd( 3d) 0.00040 1.72398 58 C 4 dyz Ryd( 3d) 0.00052 2.32734 59 C 4 dx2y2 Ryd( 3d) 0.00052 2.17755 60 C 4 dz2 Ryd( 3d) 0.00063 2.25330 61 C 5 S Cor( 1S) 1.99918 -10.32288 62 C 5 S Val( 2S) 0.95221 -0.40571 63 C 5 S Ryd( 3S) 0.00159 0.76056 64 C 5 S Ryd( 4S) 0.00008 3.79150 65 C 5 px Val( 2p) 0.89272 -0.33293 66 C 5 px Ryd( 3p) 0.00124 0.38493 67 C 5 py Val( 2p) 0.99144 -0.24983 68 C 5 py Ryd( 3p) 0.00563 0.70081 69 C 5 pz Val( 2p) 1.07427 -0.26272 70 C 5 pz Ryd( 3p) 0.00665 0.53559 71 C 5 dxy Ryd( 3d) 0.00081 1.69418 72 C 5 dxz Ryd( 3d) 0.00068 1.70627 73 C 5 dyz Ryd( 3d) 0.00123 2.34515 74 C 5 dx2y2 Ryd( 3d) 0.00063 2.12542 75 C 5 dz2 Ryd( 3d) 0.00062 2.24173 76 H 6 S Val( 1S) 0.71397 -0.09384 77 H 6 S Ryd( 2S) 0.00053 0.36561 78 H 6 px Ryd( 2p) 0.00008 2.02041 79 H 6 py Ryd( 2p) 0.00034 2.67535 80 H 6 pz Ryd( 2p) 0.00015 2.46349 81 H 7 S Val( 1S) 0.70177 -0.06343 82 H 7 S Ryd( 2S) 0.00048 0.39263 83 H 7 px Ryd( 2p) 0.00008 2.04666 84 H 7 py Ryd( 2p) 0.00033 2.72962 85 H 7 pz Ryd( 2p) 0.00014 2.45260 86 H 8 S Val( 1S) 0.70718 -0.06365 87 H 8 S Ryd( 2S) 0.00057 0.39415 88 H 8 px Ryd( 2p) 0.00006 2.04417 89 H 8 py Ryd( 2p) 0.00005 2.34668 90 H 8 pz Ryd( 2p) 0.00044 2.84062 91 H 9 S Val( 1S) 0.70177 -0.06343 92 H 9 S Ryd( 2S) 0.00048 0.39263 93 H 9 px Ryd( 2p) 0.00008 2.04666 94 H 9 py Ryd( 2p) 0.00033 2.72962 95 H 9 pz Ryd( 2p) 0.00014 2.45260 96 H 10 S Val( 1S) 0.71397 -0.09384 97 H 10 S Ryd( 2S) 0.00053 0.36561 98 H 10 px Ryd( 2p) 0.00008 2.02041 99 H 10 py Ryd( 2p) 0.00034 2.67535 100 H 10 pz Ryd( 2p) 0.00015 2.46349 101 H 11 S Val( 1S) 0.51476 -0.05934 102 H 11 S Ryd( 2S) 0.00143 0.36253 103 H 11 px Ryd( 2p) 0.00027 2.02723 104 H 11 py Ryd( 2p) 0.00013 2.31335 105 H 11 pz Ryd( 2p) 0.00062 2.82979 106 N 12 S Cor( 1S) 1.99937 -14.46171 107 N 12 S Val( 2S) 1.25149 -0.77664 108 N 12 S Ryd( 3S) 0.00022 1.20552 109 N 12 S Ryd( 4S) 0.00002 3.75700 110 N 12 px Val( 2p) 1.45193 -0.48744 111 N 12 px Ryd( 3p) 0.00050 0.55153 112 N 12 py Val( 2p) 1.31859 -0.48421 113 N 12 py Ryd( 3p) 0.00179 0.84381 114 N 12 pz Val( 2p) 1.44556 -0.49497 115 N 12 pz Ryd( 3p) 0.00381 1.17308 116 N 12 dxy Ryd( 3d) 0.00089 1.70890 117 N 12 dxz Ryd( 3d) 0.00030 1.64977 118 N 12 dyz Ryd( 3d) 0.00052 2.31723 119 N 12 dx2y2 Ryd( 3d) 0.00052 2.23628 120 N 12 dz2 Ryd( 3d) 0.00071 2.34493 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.07102 1.99918 3.91065 0.01916 5.92898 C 2 -0.24106 1.99912 4.22862 0.01331 6.24106 C 3 -0.12241 1.99913 4.10941 0.01386 6.12241 C 4 -0.24106 1.99912 4.22862 0.01331 6.24106 C 5 0.07102 1.99918 3.91065 0.01916 5.92898 H 6 0.28493 0.00000 0.71397 0.00110 0.71507 H 7 0.29720 0.00000 0.70177 0.00103 0.70280 H 8 0.29169 0.00000 0.70718 0.00113 0.70831 H 9 0.29720 0.00000 0.70177 0.00103 0.70280 H 10 0.28493 0.00000 0.71397 0.00110 0.71507 H 11 0.48278 0.00000 0.51476 0.00246 0.51722 N 12 -0.47623 1.99937 5.46757 0.00929 7.47623 ======================================================================= * Total * 1.00000 11.99510 29.90895 0.09595 42.00000 Natural Population -------------------------------------------------------- Core 11.99510 ( 99.9592% of 12) Valence 29.90895 ( 99.6965% of 30) Natural Minimal Basis 41.90405 ( 99.7716% of 42) Natural Rydberg Basis 0.09595 ( 0.2284% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 2.96)3p( 0.01) C 2 [core]2S( 0.99)2p( 3.24)3p( 0.01) C 3 [core]2S( 0.99)2p( 3.12)3p( 0.01) C 4 [core]2S( 0.99)2p( 3.24)3p( 0.01) C 5 [core]2S( 0.95)2p( 2.96)3p( 0.01) H 6 1S( 0.71) H 7 1S( 0.70) H 8 1S( 0.71) H 9 1S( 0.70) H 10 1S( 0.71) H 11 1S( 0.51) N 12 [core]2S( 1.25)2p( 4.22)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 39.15212 2.84788 6 12 0 3 3 3 0.47 2(2) 1.90 39.15212 2.84788 6 12 0 3 3 3 0.47 3(1) 1.80 39.52445 2.47555 6 13 0 2 2 3 0.47 4(2) 1.80 39.52445 2.47555 6 13 0 2 2 3 0.47 5(1) 1.70 39.52445 2.47555 6 13 0 2 2 3 0.47 6(2) 1.70 39.52445 2.47555 6 13 0 2 2 3 0.47 7(1) 1.60 40.47148 1.52852 6 14 0 1 1 3 0.41 8(2) 1.60 40.47148 1.52852 6 14 0 1 1 3 0.41 9(1) 1.50 39.76600 2.23400 6 15 0 0 1 5 0.74 10(2) 1.50 40.77814 1.22186 6 15 0 0 0 3 0.47 11(3) 1.50 39.76600 2.23400 6 15 0 0 1 5 0.74 12(4) 1.50 40.77814 1.22186 6 15 0 0 0 3 0.47 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99512 ( 99.959% of 12) Valence Lewis 28.78303 ( 95.943% of 30) ================== ============================ Total Lewis 40.77814 ( 97.091% of 42) ----------------------------------------------------- Valence non-Lewis 1.16112 ( 2.765% of 42) Rydberg non-Lewis 0.06074 ( 0.145% of 42) ================== ============================ Total non-Lewis 1.22186 ( 2.909% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98297) BD ( 1) C 1 - C 2 ( 50.42%) 0.7100* C 1 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.04%) 0.0001 -0.6204 0.0024 -0.0030 0.0000 0.0000 -0.0141 -0.0331 0.7831 0.0046 0.0000 0.0000 -0.0053 -0.0002 -0.0193 ( 49.58%) 0.7042* C 2 s( 33.48%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 -0.5785 0.0119 0.0002 0.0000 0.0000 0.0007 -0.0320 -0.8145 -0.0194 0.0000 0.0000 0.0047 0.0014 -0.0215 2. (1.98154) BD ( 1) C 1 - H 6 ( 64.26%) 0.8016* C 1 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) -0.0004 0.5780 0.0180 -0.0017 0.0000 0.0000 0.6665 -0.0183 0.4694 -0.0193 0.0000 0.0000 0.0164 -0.0089 0.0030 ( 35.74%) 0.5978* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0000 -0.0209 -0.0128 3. (1.98862) BD ( 1) C 1 - N 12 ( 36.68%) 0.6057* C 1 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0334 -0.0013 0.0000 0.0000 -0.7417 -0.0277 0.4042 0.0563 0.0000 0.0000 -0.0252 -0.0247 -0.0070 ( 63.32%) 0.7957* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6046 -0.0037 0.0006 0.0000 0.0000 0.7069 0.0132 -0.3659 0.0187 0.0000 0.0000 -0.0107 -0.0129 0.0007 4. (1.82446) BD ( 2) C 1 - N 12 ( 28.54%) 0.5343* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9991 0.0132 0.0000 0.0000 0.0000 0.0000 -0.0394 0.0102 0.0000 0.0000 0.0000 ( 71.46%) 0.8453* N 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0036 0.0000 0.0000 0.0000 0.0000 0.0077 -0.0128 0.0000 0.0000 0.0000 5. (1.98249) BD ( 1) C 2 - C 3 ( 50.26%) 0.7089* C 2 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5892 -0.0066 0.0009 0.0000 0.0000 -0.6898 0.0068 -0.4184 -0.0371 0.0000 0.0000 0.0122 -0.0159 -0.0045 ( 49.74%) 0.7053* C 3 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 0.5869 -0.0086 0.0005 0.0000 0.0000 0.7063 0.0290 0.3934 -0.0234 0.0000 0.0000 0.0169 -0.0127 0.0005 6. (1.54876) BD ( 2) C 2 - C 3 ( 54.27%) 0.7367* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0080 0.0000 0.0000 0.0000 0.0000 -0.0228 0.0086 0.0000 0.0000 0.0000 ( 45.73%) 0.6762* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0101 0.0241 0.0000 0.0000 0.0000 7. (1.97822) BD ( 1) C 2 - H 7 ( 64.83%) 0.8052* C 2 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) -0.0003 0.5636 0.0138 -0.0005 0.0000 0.0000 0.7228 -0.0181 -0.3989 0.0072 0.0000 0.0000 -0.0110 -0.0129 -0.0024 ( 35.17%) 0.5930* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 0.0000 -0.0208 0.0116 8. (1.98249) BD ( 1) C 3 - C 4 ( 49.74%) 0.7053* C 3 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 0.5869 -0.0086 0.0005 0.0000 0.0000 -0.7063 -0.0290 0.3934 -0.0234 0.0000 0.0000 -0.0169 -0.0127 0.0005 ( 50.26%) 0.7089* C 4 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5892 -0.0066 0.0009 0.0000 0.0000 0.6898 -0.0068 -0.4184 -0.0371 0.0000 0.0000 -0.0122 -0.0159 -0.0045 9. (1.98140) BD ( 1) C 3 - H 8 ( 64.64%) 0.8040* C 3 s( 31.07%)p 2.22( 68.90%)d 0.00( 0.03%) 0.0003 -0.5572 -0.0131 0.0007 0.0000 0.0000 0.0000 0.0000 0.8298 -0.0199 0.0000 0.0000 0.0000 0.0011 -0.0183 ( 35.36%) 0.5947* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0000 0.0000 -0.0242 10. (1.98297) BD ( 1) C 4 - C 5 ( 49.58%) 0.7042* C 4 s( 33.48%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5785 -0.0119 -0.0002 0.0000 0.0000 0.0007 -0.0320 0.8145 0.0194 0.0000 0.0000 0.0047 -0.0014 0.0215 ( 50.42%) 0.7100* C 5 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.04%) -0.0001 0.6204 -0.0024 0.0030 0.0000 0.0000 -0.0141 -0.0331 -0.7831 -0.0046 0.0000 0.0000 -0.0053 0.0002 0.0193 11. (1.61443) BD ( 2) C 4 - C 5 ( 52.23%) 0.7227* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0068 0.0000 0.0000 0.0000 0.0000 0.0159 0.0191 0.0000 0.0000 0.0000 ( 47.77%) 0.6912* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0175 0.0000 0.0000 0.0000 0.0000 0.0153 -0.0196 0.0000 0.0000 0.0000 12. (1.97822) BD ( 1) C 4 - H 9 ( 64.83%) 0.8052* C 4 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) 0.0003 -0.5636 -0.0138 0.0005 0.0000 0.0000 0.7228 -0.0181 0.3989 -0.0072 0.0000 0.0000 -0.0110 0.0129 0.0024 ( 35.17%) 0.5930* H 9 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 0.0000 -0.0208 -0.0116 13. (1.98154) BD ( 1) C 5 - H 10 ( 64.26%) 0.8016* C 5 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) 0.0004 -0.5780 -0.0180 0.0017 0.0000 0.0000 0.6665 -0.0183 -0.4694 0.0193 0.0000 0.0000 0.0164 0.0089 -0.0030 ( 35.74%) 0.5978* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0000 -0.0209 0.0128 14. (1.98862) BD ( 1) C 5 - N 12 ( 36.68%) 0.6057* C 5 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0334 -0.0013 0.0000 0.0000 0.7417 0.0277 0.4042 0.0563 0.0000 0.0000 0.0252 -0.0247 -0.0070 ( 63.32%) 0.7957* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6046 -0.0037 0.0006 0.0000 0.0000 -0.7069 -0.0132 -0.3659 0.0187 0.0000 0.0000 0.0107 -0.0129 0.0007 15. (1.98630) BD ( 1) H 11 - N 12 ( 25.41%) 0.5041* H 11 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0064 0.0000 0.0000 -0.0342 ( 74.59%) 0.8637* N 12 s( 26.82%)p 2.73( 73.15%)d 0.00( 0.02%) -0.0002 0.5178 0.0066 -0.0013 0.0000 0.0000 0.0000 0.0000 0.8553 -0.0091 0.0000 0.0000 0.0000 -0.0034 0.0153 16. (1.99918) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99913) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99914) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99913) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99918) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99937) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00574) RY*( 1) C 1 s( 0.04%)p99.99( 91.67%)d99.99( 8.29%) 0.0000 -0.0087 0.0182 0.0048 0.0000 0.0000 0.0406 0.5974 0.0160 0.7469 0.0000 0.0000 -0.2477 0.0835 0.1205 23. (0.00295) RY*( 2) C 1 s( 0.00%)p 1.00( 52.62%)d 0.90( 47.38%) 0.0000 0.0000 0.0000 0.0000 -0.0334 0.7246 0.0000 0.0000 0.0000 0.0000 -0.4764 0.4969 0.0000 0.0000 0.0000 24. (0.00270) RY*( 3) C 1 s( 0.88%)p99.99( 97.05%)d 2.34( 2.06%) 0.0000 0.0152 0.0918 -0.0129 0.0000 0.0000 -0.0409 0.7522 0.0440 -0.6333 0.0000 0.0000 -0.1247 0.0099 -0.0707 25. (0.00044) RY*( 4) C 1 s( 86.31%)p 0.01( 0.53%)d 0.15( 13.15%) 0.0000 0.0091 0.9285 0.0301 0.0000 0.0000 -0.0431 -0.0073 0.0077 0.0579 0.0000 0.0000 0.3164 0.1476 0.0982 26. (0.00036) RY*( 5) C 1 s( 0.00%)p 1.00( 37.88%)d 1.64( 62.12%) 0.0000 0.0000 0.0000 0.0000 -0.0047 -0.6154 0.0000 0.0000 0.0000 0.0000 -0.1238 0.7784 0.0000 0.0000 0.0000 27. (0.00020) RY*( 6) C 1 s( 9.08%)p 0.17( 1.53%)d 9.84( 89.38%) 0.0000 -0.0014 0.2757 0.1217 0.0000 0.0000 0.0186 -0.0756 -0.0252 0.0929 0.0000 0.0000 -0.3882 -0.4874 -0.7110 28. (0.00007) RY*( 7) C 1 s( 79.29%)p 0.02( 1.30%)d 0.24( 19.41%) 29. (0.00001) RY*( 8) C 1 s( 23.29%)p 0.26( 6.08%)d 3.03( 70.63%) 30. (0.00001) RY*( 9) C 1 s( 1.03%)p 2.03( 2.10%)d93.78( 96.87%) 31. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 32. (0.00470) RY*( 1) C 2 s( 0.82%)p99.99( 93.00%)d 7.57( 6.18%) 0.0000 -0.0121 0.0895 0.0030 0.0000 0.0000 0.0329 0.7788 -0.0091 -0.5678 0.0000 0.0000 0.1934 0.0941 0.1247 33. (0.00237) RY*( 2) C 2 s( 0.07%)p99.99( 99.16%)d10.32( 0.77%) 0.0000 -0.0020 0.0204 -0.0180 0.0000 0.0000 -0.0137 0.5862 -0.0387 0.8039 0.0000 0.0000 0.0491 -0.0427 -0.0586 34. (0.00036) RY*( 3) C 2 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 0.0000 0.0000 0.0000 0.0000 0.0064 -0.0332 0.0000 0.0000 0.0000 0.0000 0.5953 0.8028 0.0000 0.0000 0.0000 35. (0.00023) RY*( 4) C 2 s( 86.07%)p 0.00( 0.27%)d 0.16( 13.67%) 0.0000 0.0025 0.9252 0.0687 0.0000 0.0000 -0.0134 -0.0385 0.0216 -0.0232 0.0000 0.0000 -0.0446 -0.1822 -0.3185 36. (0.00019) RY*( 5) C 2 s( 0.00%)p 1.00( 85.05%)d 0.18( 14.95%) 0.0000 0.0000 0.0000 0.0000 -0.0015 0.9222 0.0000 0.0000 0.0000 0.0000 -0.2914 0.2542 0.0000 0.0000 0.0000 37. (0.00007) RY*( 6) C 2 s( 12.05%)p 0.14( 1.67%)d 7.16( 86.28%) 38. (0.00004) RY*( 7) C 2 s( 36.06%)p 0.03( 1.20%)d 1.74( 62.73%) 39. (0.00001) RY*( 8) C 2 s( 10.07%)p 0.47( 4.76%)d 8.46( 85.17%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 14.90%)d 5.71( 85.10%) 41. (0.00001) RY*(10) C 2 s( 54.88%)p 0.00( 0.04%)d 0.82( 45.08%) 42. (0.00524) RY*( 1) C 3 s( 1.26%)p72.56( 91.68%)d 5.58( 7.06%) 0.0000 -0.0145 0.1097 0.0199 0.0000 0.0000 0.0000 0.0000 -0.0362 -0.9568 0.0000 0.0000 0.0000 -0.1072 -0.2430 43. (0.00270) RY*( 2) C 3 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0382 0.9935 0.0000 0.0000 0.0000 0.0000 -0.1069 0.0000 0.0000 44. (0.00055) RY*( 3) C 3 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 0.0000 0.0000 0.0000 0.0000 -0.0102 0.0158 0.0000 0.0000 0.0000 0.0000 0.9998 0.0080 0.0000 0.0000 0.0000 45. (0.00015) RY*( 4) C 3 s( 91.69%)p 0.00( 0.24%)d 0.09( 8.07%) 0.0000 0.0053 0.9530 0.0936 0.0000 0.0000 0.0000 0.0000 0.0228 0.0432 0.0000 0.0000 0.0000 0.2344 0.1604 46. (0.00010) RY*( 5) C 3 s( 0.00%)p 1.00( 78.72%)d 0.27( 21.28%) 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.20%)d82.35( 98.80%) 48. (0.00005) RY*( 7) C 3 s( 55.90%)p 0.02( 1.03%)d 0.77( 43.06%) 49. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 21.32%)d 3.69( 78.68%) 50. (0.00001) RY*( 9) C 3 s( 49.49%)p 0.02( 1.12%)d 1.00( 49.39%) 51. (0.00001) RY*(10) C 3 s( 1.68%)p 3.55( 5.96%)d54.98( 92.36%) 52. (0.00470) RY*( 1) C 4 s( 0.82%)p99.99( 93.00%)d 7.57( 6.18%) 0.0000 -0.0121 0.0895 0.0030 0.0000 0.0000 -0.0329 -0.7788 -0.0091 -0.5678 0.0000 0.0000 -0.1934 0.0941 0.1247 53. (0.00237) RY*( 2) C 4 s( 0.07%)p99.99( 99.16%)d10.32( 0.77%) 0.0000 -0.0020 0.0204 -0.0180 0.0000 0.0000 0.0137 -0.5862 -0.0387 0.8039 0.0000 0.0000 -0.0491 -0.0427 -0.0586 54. (0.00036) RY*( 3) C 4 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 0.0000 0.0000 0.0000 0.0000 -0.0065 0.0806 0.0000 0.0000 0.0000 0.0000 -0.5552 0.8278 0.0000 0.0000 0.0000 55. (0.00023) RY*( 4) C 4 s( 86.07%)p 0.00( 0.27%)d 0.16( 13.67%) 0.0000 0.0025 0.9252 0.0687 0.0000 0.0000 0.0134 0.0385 0.0216 -0.0232 0.0000 0.0000 0.0446 -0.1822 -0.3185 56. (0.00020) RY*( 5) C 4 s( 0.00%)p 1.00( 84.51%)d 0.18( 15.49%) 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9193 0.0000 0.0000 0.0000 0.0000 0.3624 0.1535 0.0000 0.0000 0.0000 57. (0.00007) RY*( 6) C 4 s( 12.05%)p 0.14( 1.67%)d 7.16( 86.28%) 58. (0.00004) RY*( 7) C 4 s( 36.06%)p 0.03( 1.20%)d 1.74( 62.73%) 59. (0.00001) RY*( 8) C 4 s( 1.66%)p 2.58( 4.28%)d56.81( 94.07%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 14.90%)d 5.71( 85.10%) 61. (0.00001) RY*(10) C 4 s( 63.29%)p 0.01( 0.53%)d 0.57( 36.18%) 62. (0.00574) RY*( 1) C 5 s( 0.04%)p99.99( 91.67%)d99.99( 8.29%) 0.0000 -0.0087 0.0182 0.0048 0.0000 0.0000 -0.0406 -0.5974 0.0160 0.7469 0.0000 0.0000 0.2477 0.0835 0.1205 63. (0.00270) RY*( 2) C 5 s( 0.88%)p99.99( 97.05%)d 2.34( 2.06%) 0.0000 0.0152 0.0918 -0.0129 0.0000 0.0000 0.0409 -0.7522 0.0440 -0.6333 0.0000 0.0000 0.1247 0.0099 -0.0707 64. (0.00186) RY*( 3) C 5 s( 0.00%)p 1.00( 52.30%)d 0.91( 47.70%) 0.0000 0.0000 0.0000 0.0000 0.0151 0.7230 0.0000 0.0000 0.0000 0.0000 0.4780 0.4986 0.0000 0.0000 0.0000 65. (0.00044) RY*( 4) C 5 s( 86.31%)p 0.01( 0.53%)d 0.15( 13.15%) 0.0000 0.0091 0.9285 0.0301 0.0000 0.0000 0.0431 0.0073 0.0077 0.0579 0.0000 0.0000 -0.3164 0.1476 0.0982 66. (0.00038) RY*( 5) C 5 s( 0.00%)p 1.00( 38.09%)d 1.63( 61.91%) 0.0000 0.0000 0.0000 0.0000 0.0025 -0.6172 0.0000 0.0000 0.0000 0.0000 0.1229 0.7772 0.0000 0.0000 0.0000 67. (0.00020) RY*( 6) C 5 s( 9.08%)p 0.17( 1.53%)d 9.84( 89.38%) 0.0000 -0.0014 0.2757 0.1217 0.0000 0.0000 -0.0186 0.0756 -0.0252 0.0929 0.0000 0.0000 0.3882 -0.4874 -0.7110 68. (0.00007) RY*( 7) C 5 s( 79.29%)p 0.02( 1.30%)d 0.24( 19.41%) 69. (0.00001) RY*( 8) C 5 s( 23.29%)p 0.26( 6.08%)d 3.03( 70.63%) 70. (0.00001) RY*( 9) C 5 s( 1.03%)p 2.03( 2.10%)d93.78( 96.87%) 71. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 72. (0.00053) RY*( 1) H 6 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 0.0000 0.0681 0.0252 73. (0.00008) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 74. (0.00003) RY*( 3) H 6 s( 0.06%)p99.99( 99.94%) 75. (0.00001) RY*( 4) H 6 s( 0.53%)p99.99( 99.47%) 76. (0.00048) RY*( 1) H 7 s( 99.92%)p 0.00( 0.08%) -0.0011 0.9996 0.0000 0.0059 -0.0272 77. (0.00008) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 7 s( 0.05%)p99.99( 99.95%) 79. (0.00001) RY*( 4) H 7 s( 0.08%)p99.99( 99.92%) 80. (0.00058) RY*( 1) H 8 s( 99.90%)p 0.00( 0.10%) -0.0010 0.9995 0.0000 0.0000 -0.0311 81. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 83. (0.00001) RY*( 4) H 8 s( 0.16%)p99.99( 99.84%) 84. (0.00048) RY*( 1) H 9 s( 99.92%)p 0.00( 0.08%) -0.0011 0.9996 0.0000 -0.0059 -0.0272 85. (0.00008) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 9 s( 0.05%)p99.99( 99.95%) 87. (0.00001) RY*( 4) H 9 s( 0.08%)p99.99( 99.92%) 88. (0.00053) RY*( 1) H 10 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 0.0000 -0.0681 0.0252 89. (0.00008) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 90. (0.00003) RY*( 3) H 10 s( 0.06%)p99.99( 99.94%) 91. (0.00001) RY*( 4) H 10 s( 0.53%)p99.99( 99.47%) 92. (0.00145) RY*( 1) H 11 s(100.00%)p 0.00( 0.00%) 0.0066 1.0000 0.0000 0.0000 0.0058 93. (0.00027) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 94. (0.00013) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 95. (0.00001) RY*( 4) H 11 s( 0.12%)p99.99( 99.88%) 96. (0.00346) RY*( 1) N 12 s( 0.37%)p99.99( 86.66%)d34.86( 12.97%) 0.0000 0.0163 0.0582 0.0083 0.0000 0.0000 0.0000 0.0000 -0.0255 -0.9305 0.0000 0.0000 0.0000 0.1411 0.3314 97. (0.00148) RY*( 2) N 12 s( 0.00%)p 1.00( 92.19%)d 0.08( 7.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0137 0.9600 0.0000 0.0000 0.0000 0.0000 0.2795 0.0000 0.0000 98. (0.00098) RY*( 3) N 12 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 0.0000 0.0000 0.0000 0.0000 -0.0084 0.0719 0.0000 0.0000 0.0000 0.0000 0.9969 -0.0321 0.0000 0.0000 0.0000 99. (0.00061) RY*( 4) N 12 s( 0.00%)p 1.00( 82.81%)d 0.21( 17.19%) 0.0000 0.0000 0.0000 0.0000 -0.0079 0.9100 0.0000 0.0000 0.0000 0.0000 -0.0788 -0.4070 0.0000 0.0000 0.0000 100. (0.00015) RY*( 5) N 12 s( 74.78%)p 0.02( 1.51%)d 0.32( 23.71%) 0.0000 0.0073 0.8456 0.1808 0.0000 0.0000 0.0000 0.0000 -0.0072 0.1226 0.0000 0.0000 0.0000 0.4867 -0.0170 101. (0.00012) RY*( 6) N 12 s( 0.00%)p 1.00( 7.84%)d11.76( 92.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 -0.2792 0.0000 0.0000 0.0000 0.0000 0.9600 0.0000 0.0000 102. (0.00003) RY*( 7) N 12 s( 53.18%)p 0.06( 3.29%)d 0.82( 43.53%) 103. (0.00001) RY*( 8) N 12 s( 6.04%)p 1.28( 7.74%)d14.29( 86.22%) 104. (0.00000) RY*( 9) N 12 s( 0.00%)p 1.00( 16.69%)d 4.99( 83.31%) 105. (0.00000) RY*(10) N 12 s( 65.69%)p 0.01( 0.80%)d 0.51( 33.50%) 106. (0.01345) BD*( 1) C 1 - C 2 ( 49.58%) 0.7042* C 1 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.04%) -0.0001 0.6204 -0.0024 0.0030 0.0000 0.0000 0.0141 0.0331 -0.7831 -0.0046 0.0000 0.0000 0.0053 0.0002 0.0193 ( 50.42%) -0.7100* C 2 s( 33.48%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5785 -0.0119 -0.0002 0.0000 0.0000 -0.0007 0.0320 0.8145 0.0194 0.0000 0.0000 -0.0047 -0.0014 0.0215 107. (0.00962) BD*( 1) C 1 - H 6 ( 35.74%) 0.5978* C 1 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) 0.0004 -0.5780 -0.0180 0.0017 0.0000 0.0000 -0.6665 0.0183 -0.4694 0.0193 0.0000 0.0000 -0.0164 0.0089 -0.0030 ( 64.26%) -0.8016* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0000 0.0209 0.0128 108. (0.01981) BD*( 1) C 1 - N 12 ( 63.32%) 0.7957* C 1 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0334 -0.0013 0.0000 0.0000 -0.7417 -0.0277 0.4042 0.0563 0.0000 0.0000 -0.0252 -0.0247 -0.0070 ( 36.68%) -0.6057* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6046 -0.0037 0.0006 0.0000 0.0000 0.7069 0.0132 -0.3659 0.0187 0.0000 0.0000 -0.0107 -0.0129 0.0007 109. (0.51972) BD*( 2) C 1 - N 12 ( 71.46%) 0.8453* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9991 0.0132 0.0000 0.0000 0.0000 0.0000 -0.0394 0.0102 0.0000 0.0000 0.0000 ( 28.54%) -0.5343* N 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0036 0.0000 0.0000 0.0000 0.0000 0.0077 -0.0128 0.0000 0.0000 0.0000 110. (0.01390) BD*( 1) C 2 - C 3 ( 49.74%) 0.7053* C 2 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 -0.5892 0.0066 -0.0009 0.0000 0.0000 0.6898 -0.0068 0.4184 0.0371 0.0000 0.0000 -0.0122 0.0159 0.0045 ( 50.26%) -0.7089* C 3 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 -0.5869 0.0086 -0.0005 0.0000 0.0000 -0.7063 -0.0290 -0.3934 0.0234 0.0000 0.0000 -0.0169 0.0127 -0.0005 111. (0.24958) BD*( 2) C 2 - C 3 ( 45.73%) 0.6762* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0080 0.0000 0.0000 0.0000 0.0000 0.0228 -0.0086 0.0000 0.0000 0.0000 ( 54.27%) -0.7367* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0036 0.0000 0.0000 0.0000 0.0000 -0.0101 -0.0241 0.0000 0.0000 0.0000 112. (0.00994) BD*( 1) C 2 - H 7 ( 35.17%) 0.5930* C 2 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) 0.0003 -0.5636 -0.0138 0.0005 0.0000 0.0000 -0.7228 0.0181 0.3989 -0.0072 0.0000 0.0000 0.0110 0.0129 0.0024 ( 64.83%) -0.8052* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 0.0000 0.0208 -0.0116 113. (0.01390) BD*( 1) C 3 - C 4 ( 50.26%) 0.7089* C 3 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 0.5869 -0.0086 0.0005 0.0000 0.0000 -0.7063 -0.0290 0.3934 -0.0234 0.0000 0.0000 -0.0169 -0.0127 0.0005 ( 49.74%) -0.7053* C 4 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5892 -0.0066 0.0009 0.0000 0.0000 0.6898 -0.0068 -0.4184 -0.0371 0.0000 0.0000 -0.0122 -0.0159 -0.0045 114. (0.01066) BD*( 1) C 3 - H 8 ( 35.36%) 0.5947* C 3 s( 31.07%)p 2.22( 68.90%)d 0.00( 0.03%) -0.0003 0.5572 0.0131 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.8298 0.0199 0.0000 0.0000 0.0000 -0.0011 0.0183 ( 64.64%) -0.8040* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0000 0.0000 0.0242 115. (0.01345) BD*( 1) C 4 - C 5 ( 50.42%) 0.7100* C 4 s( 33.48%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5785 -0.0119 -0.0002 0.0000 0.0000 0.0007 -0.0320 0.8145 0.0194 0.0000 0.0000 0.0047 -0.0014 0.0215 ( 49.58%) -0.7042* C 5 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.04%) -0.0001 0.6204 -0.0024 0.0030 0.0000 0.0000 -0.0141 -0.0331 -0.7831 -0.0046 0.0000 0.0000 -0.0053 0.0002 0.0193 116. (0.23349) BD*( 2) C 4 - C 5 ( 47.77%) 0.6912* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0068 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0191 0.0000 0.0000 0.0000 ( 52.23%) -0.7227* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0175 0.0000 0.0000 0.0000 0.0000 -0.0153 0.0196 0.0000 0.0000 0.0000 117. (0.00994) BD*( 1) C 4 - H 9 ( 35.17%) 0.5930* C 4 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) -0.0003 0.5636 0.0138 -0.0005 0.0000 0.0000 -0.7228 0.0181 -0.3989 0.0072 0.0000 0.0000 0.0110 -0.0129 -0.0024 ( 64.83%) -0.8052* H 9 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 0.0000 0.0208 0.0116 118. (0.00962) BD*( 1) C 5 - H 10 ( 35.74%) 0.5978* C 5 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) -0.0004 0.5780 0.0180 -0.0017 0.0000 0.0000 -0.6665 0.0183 0.4694 -0.0193 0.0000 0.0000 -0.0164 -0.0089 0.0030 ( 64.26%) -0.8016* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0000 0.0209 -0.0128 119. (0.01981) BD*( 1) C 5 - N 12 ( 63.32%) 0.7957* C 5 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0334 -0.0013 0.0000 0.0000 0.7417 0.0277 0.4042 0.0563 0.0000 0.0000 0.0252 -0.0247 -0.0070 ( 36.68%) -0.6057* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6046 -0.0037 0.0006 0.0000 0.0000 -0.7069 -0.0132 -0.3659 0.0187 0.0000 0.0000 0.0107 -0.0129 0.0007 120. (0.01423) BD*( 1) H 11 - N 12 ( 74.59%) 0.8637* H 11 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0064 0.0000 0.0000 -0.0342 ( 25.41%) -0.5041* N 12 s( 26.82%)p 2.73( 73.15%)d 0.00( 0.02%) -0.0002 0.5178 0.0066 -0.0013 0.0000 0.0000 0.0000 0.0000 0.8553 -0.0091 0.0000 0.0000 0.0000 -0.0034 0.0153 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 2 179.1 90.0 176.6 90.0 2.5 2.2 90.0 3.0 3. BD ( 1) C 1 - N 12 61.7 270.0 59.1 270.0 2.6 115.7 90.0 2.6 4. BD ( 2) C 1 - N 12 61.7 270.0 90.0 0.0 90.0 90.0 0.0 90.0 5. BD ( 1) C 2 - C 3 120.0 270.0 123.7 270.0 3.7 63.3 90.0 3.3 6. BD ( 2) C 2 - C 3 120.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 8. BD ( 1) C 3 - C 4 60.0 270.0 63.3 270.0 3.3 123.7 90.0 3.7 10. BD ( 1) C 4 - C 5 0.9 90.0 2.2 270.0 3.0 176.6 270.0 2.5 11. BD ( 2) C 4 - C 5 0.9 90.0 90.0 0.0 90.0 90.0 0.0 90.0 14. BD ( 1) C 5 - N 12 61.7 90.0 59.1 90.0 2.6 115.7 270.0 2.6 109. BD*( 2) C 1 - N 12 61.7 270.0 90.0 0.0 90.0 90.0 0.0 90.0 111. BD*( 2) C 2 - C 3 120.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 116. BD*( 2) C 4 - C 5 0.9 90.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 42. RY*( 1) C 3 0.84 2.01 0.037 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.43 1.44 0.041 1. BD ( 1) C 1 - C 2 / 96. RY*( 1) N 12 0.66 2.36 0.035 1. BD ( 1) C 1 - C 2 / 97. RY*( 2) N 12 1.06 1.94 0.041 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - H 6 1.27 1.21 0.035 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 1 - N 12 0.80 1.20 0.028 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 1.83 1.29 0.043 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 7 1.02 1.24 0.032 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 8 2.01 1.24 0.045 1. BD ( 1) C 1 - C 2 /120. BD*( 1) H 11 - N 12 2.64 1.17 0.050 2. BD ( 1) C 1 - H 6 / 32. RY*( 1) C 2 1.30 1.82 0.044 2. BD ( 1) C 1 - H 6 / 96. RY*( 1) N 12 0.96 2.18 0.041 2. BD ( 1) C 1 - H 6 /106. BD*( 1) C 1 - C 2 1.18 1.12 0.032 2. BD ( 1) C 1 - H 6 /110. BD*( 1) C 2 - C 3 3.31 1.12 0.054 2. BD ( 1) C 1 - H 6 /119. BD*( 1) C 5 - N 12 5.21 1.02 0.065 3. BD ( 1) C 1 - N 12 / 33. RY*( 2) C 2 1.33 1.58 0.041 3. BD ( 1) C 1 - N 12 / 62. RY*( 1) C 5 1.99 2.02 0.057 3. BD ( 1) C 1 - N 12 / 63. RY*( 2) C 5 0.97 1.51 0.034 3. BD ( 1) C 1 - N 12 /106. BD*( 1) C 1 - C 2 0.89 1.43 0.032 3. BD ( 1) C 1 - N 12 /112. BD*( 1) C 2 - H 7 1.47 1.38 0.040 3. BD ( 1) C 1 - N 12 /118. BD*( 1) C 5 - H 10 1.30 1.35 0.037 3. BD ( 1) C 1 - N 12 /119. BD*( 1) C 5 - N 12 2.10 1.33 0.047 3. BD ( 1) C 1 - N 12 /120. BD*( 1) H 11 - N 12 0.74 1.31 0.028 4. BD ( 2) C 1 - N 12 / 36. RY*( 5) C 2 0.72 1.15 0.027 4. BD ( 2) C 1 - N 12 / 64. RY*( 3) C 5 2.48 1.58 0.059 4. BD ( 2) C 1 - N 12 /111. BD*( 2) C 2 - C 3 6.98 0.40 0.048 4. BD ( 2) C 1 - N 12 /116. BD*( 2) C 4 - C 5 20.53 0.39 0.081 5. BD ( 1) C 2 - C 3 / 24. RY*( 3) C 1 1.68 1.35 0.043 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.99 1.97 0.040 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.11 1.42 0.036 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 1.78 1.27 0.043 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - H 6 2.49 1.19 0.049 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 1.21 1.21 0.034 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 1.68 1.27 0.041 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 8 0.95 1.21 0.030 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 9 2.18 1.21 0.046 6. BD ( 2) C 2 - C 3 / 26. RY*( 5) C 1 1.49 1.64 0.050 6. BD ( 2) C 2 - C 3 / 56. RY*( 5) C 4 1.07 1.04 0.034 6. BD ( 2) C 2 - C 3 /109. BD*( 2) C 1 - N 12 47.08 0.20 0.089 6. BD ( 2) C 2 - C 3 /116. BD*( 2) C 4 - C 5 16.09 0.27 0.062 7. BD ( 1) C 2 - H 7 / 22. RY*( 1) C 1 1.00 1.67 0.037 7. BD ( 1) C 2 - H 7 / 42. RY*( 1) C 3 1.17 1.80 0.041 7. BD ( 1) C 2 - H 7 /106. BD*( 1) C 1 - C 2 0.87 1.09 0.027 7. BD ( 1) C 2 - H 7 /108. BD*( 1) C 1 - N 12 4.91 0.99 0.062 7. BD ( 1) C 2 - H 7 /110. BD*( 1) C 2 - C 3 0.97 1.08 0.029 7. BD ( 1) C 2 - H 7 /113. BD*( 1) C 3 - C 4 3.47 1.08 0.055 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.99 1.97 0.040 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.11 1.42 0.036 8. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.68 1.35 0.043 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 1.68 1.27 0.041 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 7 2.18 1.21 0.046 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 8 0.95 1.21 0.030 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 1.78 1.27 0.043 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 9 1.21 1.21 0.034 8. BD ( 1) C 3 - C 4 /118. BD*( 1) C 5 - H 10 2.49 1.19 0.049 9. BD ( 1) C 3 - H 8 / 32. RY*( 1) C 2 1.09 1.79 0.039 9. BD ( 1) C 3 - H 8 / 52. RY*( 1) C 4 1.09 1.79 0.039 9. BD ( 1) C 3 - H 8 /106. BD*( 1) C 1 - C 2 3.73 1.09 0.057 9. BD ( 1) C 3 - H 8 /110. BD*( 1) C 2 - C 3 0.75 1.08 0.026 9. BD ( 1) C 3 - H 8 /113. BD*( 1) C 3 - C 4 0.75 1.08 0.026 9. BD ( 1) C 3 - H 8 /115. BD*( 1) C 4 - C 5 3.73 1.09 0.057 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.84 2.01 0.037 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.43 1.44 0.041 10. BD ( 1) C 4 - C 5 / 96. RY*( 1) N 12 0.66 2.36 0.035 10. BD ( 1) C 4 - C 5 / 97. RY*( 2) N 12 1.06 1.94 0.041 10. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 1.83 1.29 0.043 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 8 2.01 1.24 0.045 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 9 1.02 1.24 0.032 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - H 10 1.27 1.21 0.035 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - N 12 0.80 1.20 0.028 10. BD ( 1) C 4 - C 5 /120. BD*( 1) H 11 - N 12 2.64 1.17 0.050 11. BD ( 2) C 4 - C 5 / 46. RY*( 5) C 3 1.11 1.12 0.035 11. BD ( 2) C 4 - C 5 / 99. RY*( 4) N 12 1.21 1.17 0.037 11. BD ( 2) C 4 - C 5 /109. BD*( 2) C 1 - N 12 15.41 0.22 0.054 11. BD ( 2) C 4 - C 5 /111. BD*( 2) C 2 - C 3 20.71 0.30 0.073 11. BD ( 2) C 4 - C 5 /116. BD*( 2) C 4 - C 5 1.31 0.29 0.018 12. BD ( 1) C 4 - H 9 / 42. RY*( 1) C 3 1.17 1.80 0.041 12. BD ( 1) C 4 - H 9 / 62. RY*( 1) C 5 1.00 1.67 0.037 12. BD ( 1) C 4 - H 9 /110. BD*( 1) C 2 - C 3 3.47 1.08 0.055 12. BD ( 1) C 4 - H 9 /113. BD*( 1) C 3 - C 4 0.97 1.08 0.029 12. BD ( 1) C 4 - H 9 /115. BD*( 1) C 4 - C 5 0.87 1.09 0.027 12. BD ( 1) C 4 - H 9 /119. BD*( 1) C 5 - N 12 4.91 0.99 0.062 13. BD ( 1) C 5 - H 10 / 52. RY*( 1) C 4 1.30 1.82 0.044 13. BD ( 1) C 5 - H 10 / 96. RY*( 1) N 12 0.96 2.18 0.041 13. BD ( 1) C 5 - H 10 /108. BD*( 1) C 1 - N 12 5.21 1.02 0.065 13. BD ( 1) C 5 - H 10 /113. BD*( 1) C 3 - C 4 3.31 1.12 0.054 13. BD ( 1) C 5 - H 10 /115. BD*( 1) C 4 - C 5 1.18 1.12 0.032 14. BD ( 1) C 5 - N 12 / 22. RY*( 1) C 1 1.99 2.02 0.057 14. BD ( 1) C 5 - N 12 / 24. RY*( 3) C 1 0.97 1.51 0.034 14. BD ( 1) C 5 - N 12 / 53. RY*( 2) C 4 1.33 1.58 0.041 14. BD ( 1) C 5 - N 12 /107. BD*( 1) C 1 - H 6 1.30 1.35 0.037 14. BD ( 1) C 5 - N 12 /108. BD*( 1) C 1 - N 12 2.10 1.33 0.047 14. BD ( 1) C 5 - N 12 /115. BD*( 1) C 4 - C 5 0.89 1.43 0.032 14. BD ( 1) C 5 - N 12 /117. BD*( 1) C 4 - H 9 1.47 1.38 0.040 14. BD ( 1) C 5 - N 12 /120. BD*( 1) H 11 - N 12 0.74 1.31 0.028 15. BD ( 1) H 11 - N 12 / 22. RY*( 1) C 1 1.25 1.85 0.043 15. BD ( 1) H 11 - N 12 / 62. RY*( 1) C 5 1.25 1.85 0.043 15. BD ( 1) H 11 - N 12 /106. BD*( 1) C 1 - C 2 2.95 1.26 0.054 15. BD ( 1) H 11 - N 12 /115. BD*( 1) C 4 - C 5 2.95 1.26 0.054 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.54 10.84 0.115 16. CR ( 1) C 1 / 72. RY*( 1) H 6 0.57 10.69 0.069 16. CR ( 1) C 1 / 97. RY*( 2) N 12 0.60 11.34 0.074 16. CR ( 1) C 1 /106. BD*( 1) C 1 - C 2 0.63 10.69 0.073 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.65 10.69 0.075 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 7 0.52 10.63 0.067 16. CR ( 1) C 1 /119. BD*( 1) C 5 - N 12 1.33 10.59 0.106 16. CR ( 1) C 1 /120. BD*( 1) H 11 - N 12 0.69 10.57 0.077 17. CR ( 1) C 2 / 22. RY*( 1) C 1 0.74 11.22 0.081 17. CR ( 1) C 2 / 24. RY*( 3) C 1 0.91 10.71 0.088 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.65 10.78 0.119 17. CR ( 1) C 2 / 76. RY*( 1) H 7 0.56 10.65 0.069 17. CR ( 1) C 2 /107. BD*( 1) C 1 - H 6 0.71 10.55 0.078 17. CR ( 1) C 2 /108. BD*( 1) C 1 - N 12 0.53 10.53 0.067 17. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.66 10.63 0.075 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 8 0.54 10.57 0.067 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.72 10.79 0.122 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.72 10.79 0.122 18. CR ( 1) C 3 / 80. RY*( 1) H 8 0.55 10.66 0.069 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.63 10.64 0.074 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 7 0.60 10.58 0.072 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.63 10.64 0.074 18. CR ( 1) C 3 /117. BD*( 1) C 4 - H 9 0.60 10.58 0.072 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.65 10.78 0.119 19. CR ( 1) C 4 / 62. RY*( 1) C 5 0.74 11.22 0.081 19. CR ( 1) C 4 / 63. RY*( 2) C 5 0.91 10.71 0.088 19. CR ( 1) C 4 / 84. RY*( 1) H 9 0.56 10.65 0.069 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.66 10.63 0.075 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 8 0.54 10.57 0.067 19. CR ( 1) C 4 /118. BD*( 1) C 5 - H 10 0.71 10.55 0.078 19. CR ( 1) C 4 /119. BD*( 1) C 5 - N 12 0.53 10.53 0.067 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.54 10.84 0.115 20. CR ( 1) C 5 / 88. RY*( 1) H 10 0.57 10.69 0.069 20. CR ( 1) C 5 / 97. RY*( 2) N 12 0.60 11.34 0.074 20. CR ( 1) C 5 /108. BD*( 1) C 1 - N 12 1.33 10.59 0.106 20. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.65 10.69 0.075 20. CR ( 1) C 5 /115. BD*( 1) C 4 - C 5 0.63 10.69 0.073 20. CR ( 1) C 5 /117. BD*( 1) C 4 - H 9 0.52 10.63 0.067 20. CR ( 1) C 5 /120. BD*( 1) H 11 - N 12 0.69 10.57 0.077 21. CR ( 1) N 12 / 24. RY*( 3) C 1 2.41 14.91 0.169 21. CR ( 1) N 12 / 63. RY*( 2) C 5 2.41 14.91 0.169 109. BD*( 2) C 1 - N 12 / 23. RY*( 2) C 1 3.76 1.25 0.120 109. BD*( 2) C 1 - N 12 / 36. RY*( 5) C 2 0.90 0.83 0.048 109. BD*( 2) C 1 - N 12 / 98. RY*( 3) N 12 0.88 1.95 0.072 109. BD*( 2) C 1 - N 12 / 99. RY*( 4) N 12 1.49 0.95 0.066 109. BD*( 2) C 1 - N 12 /111. BD*( 2) C 2 - C 3 50.24 0.08 0.090 109. BD*( 2) C 1 - N 12 /116. BD*( 2) C 4 - C 5 31.22 0.07 0.067 111. BD*( 2) C 2 - C 3 / 36. RY*( 5) C 2 1.45 0.75 0.083 111. BD*( 2) C 2 - C 3 / 46. RY*( 5) C 3 1.50 0.82 0.089 116. BD*( 2) C 4 - C 5 / 56. RY*( 5) C 4 1.46 0.77 0.087 116. BD*( 2) C 4 - C 5 / 66. RY*( 5) C 5 1.10 1.37 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 1.98297 -0.92652 120(v),114(v),110(g),43(v) 107(g),97(v),112(g),42(v) 108(g),96(v) 2. BD ( 1) C 1 - H 6 1.98154 -0.75115 119(v),110(v),32(v),106(g) 96(v) 3. BD ( 1) C 1 - N 12 1.98862 -1.06555 119(g),62(v),112(v),33(v) 118(v),63(v),106(g),120(g) 4. BD ( 2) C 1 - N 12 1.82446 -0.56810 116(v),111(v),64(v),36(v) 5. BD ( 1) C 2 - C 3 1.98249 -0.90380 107(v),117(v),106(g),24(v) 113(g),112(g),53(v),52(v) 114(g) 6. BD ( 2) C 2 - C 3 1.54876 -0.44892 109(v),116(v),26(v),56(v) 7. BD ( 1) C 2 - H 7 1.97822 -0.71854 108(v),113(v),42(v),22(v) 110(g),106(g) 8. BD ( 1) C 3 - C 4 1.98249 -0.90380 118(v),112(v),115(g),63(v) 110(g),117(g),33(v),32(v) 114(g) 9. BD ( 1) C 3 - H 8 1.98140 -0.71803 106(v),115(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98297 -0.92652 120(v),114(v),113(g),43(v) 118(g),97(v),117(g),42(v) 119(g),96(v) 11. BD ( 2) C 4 - C 5 1.61443 -0.46666 111(v),109(v),99(v),116(g) 46(v) 12. BD ( 1) C 4 - H 9 1.97822 -0.71854 119(v),110(v),42(v),62(v) 113(g),115(g) 13. BD ( 1) C 5 - H 10 1.98154 -0.75115 108(v),113(v),52(v),115(g) 96(v) 14. BD ( 1) C 5 - N 12 1.98862 -1.06555 108(g),22(v),117(v),53(v) 107(v),24(v),115(g),120(g) 15. BD ( 1) H 11 - N 12 1.98630 -0.89233 106(v),115(v),22(v),62(v) 16. CR ( 1) C 1 1.99918 -10.32334 33(v),119(v),120(v),110(v) 106(g),97(v),72(v),112(v) 17. CR ( 1) C 2 1.99913 -10.26481 43(v),24(v),22(v),107(v) 113(v),76(v),114(v),108(v) 18. CR ( 1) C 3 1.99914 -10.27395 33(v),53(v),106(v),115(v) 112(v),117(v),80(v) 19. CR ( 1) C 4 1.99913 -10.26481 43(v),63(v),62(v),118(v) 110(v),84(v),114(v),119(v) 20. CR ( 1) C 5 1.99918 -10.32334 53(v),108(v),120(v),113(v) 115(g),97(v),88(v),117(v) 21. CR ( 1) N 12 1.99937 -14.46221 24(v),63(v) 22. RY*( 1) C 1 0.00574 0.95557 23. RY*( 2) C 1 0.00295 1.00719 24. RY*( 3) C 1 0.00270 0.44758 25. RY*( 4) C 1 0.00044 0.92523 26. RY*( 5) C 1 0.00036 1.19553 27. RY*( 6) C 1 0.00020 2.04881 28. RY*( 7) C 1 0.00007 3.61312 29. RY*( 8) C 1 0.00001 2.35644 30. RY*( 9) C 1 0.00001 2.12333 31. RY*( 10) C 1 0.00000 1.57806 32. RY*( 1) C 2 0.00470 1.06714 33. RY*( 2) C 2 0.00237 0.51516 34. RY*( 3) C 2 0.00036 1.73021 35. RY*( 4) C 2 0.00023 1.06880 36. RY*( 5) C 2 0.00019 0.58184 37. RY*( 6) C 2 0.00007 2.11879 38. RY*( 7) C 2 0.00004 2.91383 39. RY*( 8) C 2 0.00001 2.32022 40. RY*( 9) C 2 0.00000 1.53587 41. RY*( 10) C 2 0.00001 2.99694 42. RY*( 1) C 3 0.00524 1.08093 43. RY*( 2) C 3 0.00270 0.51749 44. RY*( 3) C 3 0.00055 1.72734 45. RY*( 4) C 3 0.00015 0.92203 46. RY*( 5) C 3 0.00010 0.65455 47. RY*( 6) C 3 0.00010 2.20844 48. RY*( 7) C 3 0.00005 3.28365 49. RY*( 8) C 3 0.00000 1.45113 50. RY*( 9) C 3 0.00001 2.81873 51. RY*( 10) C 3 0.00001 2.13015 52. RY*( 1) C 4 0.00470 1.06714 53. RY*( 2) C 4 0.00237 0.51516 54. RY*( 3) C 4 0.00036 1.72445 55. RY*( 4) C 4 0.00023 1.06880 56. RY*( 5) C 4 0.00020 0.58745 57. RY*( 6) C 4 0.00007 2.11879 58. RY*( 7) C 4 0.00004 2.91383 59. RY*( 8) C 4 0.00001 2.17026 60. RY*( 9) C 4 0.00000 1.53587 61. RY*( 10) C 4 0.00001 3.14690 62. RY*( 1) C 5 0.00574 0.95557 63. RY*( 2) C 5 0.00270 0.44758 64. RY*( 3) C 5 0.00186 1.01639 65. RY*( 4) C 5 0.00044 0.92523 66. RY*( 5) C 5 0.00038 1.19189 67. RY*( 6) C 5 0.00020 2.04881 68. RY*( 7) C 5 0.00007 3.61312 69. RY*( 8) C 5 0.00001 2.35644 70. RY*( 9) C 5 0.00001 2.12333 71. RY*( 10) C 5 0.00000 1.57806 72. RY*( 1) H 6 0.00053 0.36215 73. RY*( 2) H 6 0.00008 2.02041 74. RY*( 3) H 6 0.00003 2.43328 75. RY*( 4) H 6 0.00001 2.70234 76. RY*( 1) H 7 0.00048 0.38907 77. RY*( 2) H 7 0.00008 2.04666 78. RY*( 3) H 7 0.00005 2.33958 79. RY*( 4) H 7 0.00001 2.83977 80. RY*( 1) H 8 0.00058 0.38833 81. RY*( 2) H 8 0.00006 2.04417 82. RY*( 3) H 8 0.00005 2.34668 83. RY*( 4) H 8 0.00001 2.83985 84. RY*( 1) H 9 0.00048 0.38907 85. RY*( 2) H 9 0.00008 2.04666 86. RY*( 3) H 9 0.00005 2.33958 87. RY*( 4) H 9 0.00001 2.83977 88. RY*( 1) H 10 0.00053 0.36215 89. RY*( 2) H 10 0.00008 2.02041 90. RY*( 3) H 10 0.00003 2.43328 91. RY*( 4) H 10 0.00001 2.70234 92. RY*( 1) H 11 0.00145 0.36022 93. RY*( 2) H 11 0.00027 2.02723 94. RY*( 3) H 11 0.00013 2.31335 95. RY*( 4) H 11 0.00001 2.81660 96. RY*( 1) N 12 0.00346 1.43262 97. RY*( 2) N 12 0.00148 1.01365 98. RY*( 3) N 12 0.00098 1.70243 99. RY*( 4) N 12 0.00061 0.70227 100. RY*( 5) N 12 0.00015 1.27932 101. RY*( 6) N 12 0.00012 2.14158 102. RY*( 7) N 12 0.00003 2.60717 103. RY*( 8) N 12 0.00001 2.17075 104. RY*( 9) N 12 0.00000 1.50472 105. RY*( 10) N 12 0.00000 3.22433 106. BD*( 1) C 1 - C 2 0.01345 0.36730 107. BD*( 1) C 1 - H 6 0.00962 0.28659 108. BD*( 1) C 1 - N 12 0.01981 0.26858 109. BD*( 2) C 1 - N 12 0.51972 -0.24689 111(v),116(v),23(g),99(g) 36(v),98(g) 110. BD*( 1) C 2 - C 3 0.01390 0.36488 111. BD*( 2) C 2 - C 3 0.24958 -0.16846 116(v),109(v),46(g),36(g) 112. BD*( 1) C 2 - H 7 0.00994 0.30950 113. BD*( 1) C 3 - C 4 0.01390 0.36488 114. BD*( 1) C 3 - H 8 0.01066 0.31011 115. BD*( 1) C 4 - C 5 0.01345 0.36730 116. BD*( 2) C 4 - C 5 0.23349 -0.17792 111(v),109(v),56(g),66(g) 117. BD*( 1) C 4 - H 9 0.00994 0.30950 118. BD*( 1) C 5 - H 10 0.00962 0.28659 119. BD*( 1) C 5 - N 12 0.01981 0.26858 120. BD*( 1) H 11 - N 12 0.01423 0.24501 ------------------------------- Total Lewis 40.77814 ( 97.0908%) Valence non-Lewis 1.16112 ( 2.7646%) Rydberg non-Lewis 0.06074 ( 0.1446%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-261|SP|RB3LYP|6-31G(d,p)|C5H6N1(1+)|WLL12|2 1-Oct-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Pyt idinium MO||1,1|C,0,0.,1.19024241,0.66692458|C,0,0.,1.21171177,-0.7167 4709|C,0,0.,0.,-1.41545836|C,0,0.,-1.21171177,-0.71674709|C,0,0.,-1.19 024241,0.66692458|H,0,0.,2.07941881,1.28561003|H,0,0.,2.16343371,-1.23 469523|H,0,0.,0.,-2.50070161|H,0,0.,-2.16343371,-1.23469523|H,0,0.,-2. 07941881,1.28561003|H,0,0.,0.,2.32595263|N,0,0.,0.,1.3090771||Version= EM64W-G09RevD.01|State=1-A1|HF=-248.668074|RMSD=2.600e-009|Dipole=0.,0 .,0.7366238|Quadrupole=-8.3075128,2.7536556,5.5538572,0.,0.,0.|PG=C02V [C2(H1C1N1H1),SGV(C4H4)]||@ ... THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 14:52:19 2014.