Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102242/Gau-1626.inp" -scrdir="/home/scan-user-1/run/102242/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1627. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8294083.cx1b/rwf ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultr afine scf=conver=9 ---------------------------------------------------------------------- 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=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; --------------------------- Pyridinium 6-31G Energy C2v --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.19024 0.66693 C 0. 1.21171 -0.71675 C 0. 0. -1.41546 C 0. -1.21171 -0.71675 C 0. -1.19024 0.66693 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 -2.500701 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 2.325952 12 7 0 0.000000 0.000000 1.309077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383839 0.000000 3 C 2.398540 1.398729 0.000000 4 C 2.771990 2.423424 1.398729 0.000000 5 C 2.380484 2.771990 2.398540 1.383839 0.000000 6 H 1.083239 2.182281 3.408776 3.852399 3.327680 7 H 2.136179 1.083534 2.170973 3.414657 3.855295 8 H 3.383863 2.156557 1.085243 2.156557 3.383863 9 H 3.855295 3.414657 2.170973 1.083534 2.136179 10 H 3.327680 3.852399 3.408776 2.182281 1.083239 11 H 2.041824 3.275097 3.741410 3.275097 2.041824 12 N 1.352418 2.360553 2.724535 2.360553 1.352418 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 4.934951 4.326868 2.506635 0.000000 10 H 4.158838 4.934951 4.319738 2.521705 0.000000 11 H 2.325144 4.166372 4.826653 4.166372 2.325144 12 N 2.079551 3.339345 3.809778 3.339345 2.079551 11 12 11 H 0.000000 12 N 1.016875 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 -2.500701 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 2.325952 12 7 0 0.000000 0.000000 1.309077 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831686 5.6655281 2.8618720 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 215.9885742911 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -248.668060917 A.U. after 15 cycles NFock= 15 Conv=0.23D-09 -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 -10.40822 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 0.25360 Alpha virt. eigenvalues -- 0.31051 0.32155 0.34487 0.36223 0.38380 Alpha virt. eigenvalues -- 0.38782 0.39754 0.40257 0.41022 0.43119 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60567 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63202 0.64883 0.70354 0.71889 Alpha virt. eigenvalues -- 0.76127 0.78771 0.86484 0.90177 0.94544 Alpha virt. eigenvalues -- 0.96121 1.01904 1.05306 1.05616 1.17129 Alpha virt. eigenvalues -- 1.17285 1.19579 1.19721 1.22933 1.27444 Alpha virt. eigenvalues -- 1.49193 1.52415 1.55290 1.67957 1.68147 Alpha virt. eigenvalues -- 1.74584 1.75802 1.76379 1.76529 1.77670 Alpha virt. eigenvalues -- 1.81692 1.87589 1.91155 2.06878 2.08232 Alpha virt. eigenvalues -- 2.13637 2.15860 2.16469 2.19600 2.20174 Alpha virt. eigenvalues -- 2.20811 2.22522 2.22923 2.26428 2.26479 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 -- 2.90814 3.03117 3.03178 3.04319 3.17194 Alpha virt. eigenvalues -- 3.28334 3.32208 3.75444 3.86415 3.94837 Alpha virt. eigenvalues -- 3.98237 4.13668 4.22312 4.57601 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 -10.40822 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 0.02694 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 0.02694 -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 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0.00000 0.00000 0.00000 91 92 93 94 95 91 9 H 1S 0.21558 92 2S 0.08863 0.09361 93 3PX 0.00000 0.00000 0.00016 94 3PY 0.00000 0.00000 0.00000 0.00048 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 96 10 H 1S -0.00001 -0.00045 0.00000 0.00000 0.00000 97 2S -0.00059 -0.00196 0.00000 0.00000 -0.00004 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00010 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 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00010 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00011 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00010 0.00000 0.00000 0.00000 111 3S 0.00005 0.00107 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 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 0.21570 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 0.01224 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 0.52729 111 3S -0.03648 0.36085 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.20247 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 0.12902 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 0.56180 112 3PX 0.00000 0.26321 113 3PY 0.00000 0.00000 0.09687 114 3PZ 0.00000 0.00000 0.00000 0.12055 115 4XX -0.01307 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 0.38603 7 3PX 0.34478 8 3PY 0.11006 9 3PZ 0.19903 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 0.71804 18 2PX 0.55022 19 2PY 0.77758 20 2PZ 0.75382 21 3S 0.53749 22 3PX 0.38292 23 3PY 0.23992 24 3PZ 0.15724 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 0.49068 34 2PY 0.76745 35 2PZ 0.78439 36 3S 0.51113 37 3PX 0.34585 38 3PY 0.15090 39 3PZ 0.23854 40 4XX -0.02453 41 4YY 0.00055 42 4ZZ 0.00148 43 4XY 0.00532 44 4XZ 0.00283 45 4YZ 0.01170 46 4 C 1S 1.99192 47 2S 0.71804 48 2PX 0.55022 49 2PY 0.77758 50 2PZ 0.75382 51 3S 0.53749 52 3PX 0.38292 53 3PY 0.23992 54 3PZ 0.15724 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 0.38603 67 3PX 0.34478 68 3PY 0.11006 69 3PZ 0.19903 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 0.52692 87 2S 0.26962 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 0.78055 108 2PX 0.85528 109 2PY 0.84462 110 2PZ 0.84858 111 3S 0.89280 112 3PX 0.57951 113 3PY 0.29383 114 3PZ 0.38787 115 4XX -0.02552 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 4.712184 0.544371 -0.034422 -0.035865 -0.053536 0.382042 2 C 0.544371 4.781444 0.514060 -0.018861 -0.035865 -0.024917 3 C -0.034422 0.514060 4.757777 0.514060 -0.034422 0.003233 4 C -0.035865 -0.018861 0.514060 4.781444 0.544371 0.000146 5 C -0.053536 -0.035865 -0.034422 0.544371 4.712184 0.003086 6 H 0.382042 -0.024917 0.003233 0.000146 0.003086 0.473724 7 H -0.034452 0.384663 -0.026777 0.003884 0.000292 -0.003077 8 H 0.004486 -0.034069 0.381148 -0.034069 0.004486 -0.000107 9 H 0.000292 0.003884 -0.026777 0.384663 -0.034452 0.000009 10 H 0.003086 0.000146 0.003233 -0.024917 0.382042 -0.000135 11 H -0.027770 0.003909 -0.000051 0.003909 -0.027770 -0.004808 12 N 0.360817 -0.013199 -0.042681 -0.013199 0.360817 -0.040620 7 8 9 10 11 12 1 C -0.034452 0.004486 0.000292 0.003086 -0.027770 0.360817 2 C 0.384663 -0.034069 0.003884 0.000146 0.003909 -0.013199 3 C -0.026777 0.381148 -0.026777 0.003233 -0.000051 -0.042681 4 C 0.003884 -0.034069 0.384663 -0.024917 0.003909 -0.013199 5 C 0.000292 0.004486 -0.034452 0.382042 -0.027770 0.360817 6 H -0.003077 -0.000107 0.000009 -0.000135 -0.004808 -0.040620 7 H 0.487327 -0.004567 -0.000109 0.000009 -0.000105 0.003384 8 H -0.004567 0.496743 -0.004567 -0.000107 0.000013 -0.000012 9 H -0.000109 -0.004567 0.487327 -0.003077 -0.000105 0.003384 10 H 0.000009 -0.000107 -0.003077 0.473724 -0.004808 -0.040620 11 H -0.000105 0.000013 -0.000105 -0.004808 0.358365 0.357177 12 N 0.003384 -0.000012 0.003384 -0.040620 0.357177 6.537352 Mulliken charges: 1 1 C 0.178768 2 C -0.105564 3 C -0.008381 4 C -0.105564 5 C 0.178768 6 H 0.211425 7 H 0.189528 8 H 0.190622 9 H 0.189528 10 H 0.211425 11 H 0.342044 12 N -0.472598 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390193 2 C 0.083963 3 C 0.182241 4 C 0.083963 5 C 0.390193 12 N -0.130553 Electronic spatial extent (au): = 433.1672 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= -35.4044 YY= -20.5270 ZZ= -16.7606 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1738 YY= 3.7037 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= 13.2121 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7580 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8374 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.0052 YYYY= -204.4164 ZZZZ= -173.6015 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7600 XXZZ= -51.4860 YYZZ= -64.6868 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.159885742911D+02 E-N=-9.985004122370D+02 KE= 2.461911099124D+02 Symmetry A1 KE= 1.602107788784D+02 Symmetry A2 KE= 2.340122296342D+00 Symmetry B1 KE= 5.025467539343D+00 Symmetry B2 KE= 7.861474119826D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.636900 21.955753 2 (B2)--O -10.458073 15.881387 3 (A1)--O -10.458062 15.880043 4 (A1)--O -10.418065 15.880699 5 (B2)--O -10.408223 15.879621 6 (A1)--O -10.408209 15.881302 7 (A1)--O -1.213995 1.925749 8 (A1)--O -1.026306 1.624846 9 (B2)--O -0.993206 1.710507 10 (A1)--O -0.864059 1.613257 11 (B2)--O -0.859820 1.633093 12 (A1)--O -0.790092 1.277435 13 (B2)--O -0.705949 1.536600 14 (A1)--O -0.699528 1.384847 15 (A1)--O -0.665891 1.246256 16 (B2)--O -0.650855 1.253467 17 (B1)--O -0.640619 1.272455 18 (B2)--O -0.577391 1.412696 19 (A1)--O -0.574327 1.435203 20 (B1)--O -0.508471 1.240279 21 (A2)--O -0.478861 1.170061 22 (B1)--V -0.258412 1.578140 23 (A2)--V -0.220343 1.413756 24 (A1)--V -0.128168 1.051214 25 (B1)--V -0.073164 1.755231 26 (A1)--V -0.059801 1.099236 27 (B2)--V -0.043430 1.025899 28 (A1)--V -0.035311 1.470051 29 (B2)--V -0.004986 1.370212 30 (A1)--V 0.012046 1.303619 31 (A1)--V 0.061311 1.531466 32 (B2)--V 0.081738 1.730881 33 (B2)--V 0.099297 1.592001 34 (A1)--V 0.105212 1.609367 35 (B2)--V 0.227920 1.389521 36 (A1)--V 0.253600 1.890110 37 (B1)--V 0.310508 1.989805 38 (B2)--V 0.321550 2.108320 39 (A1)--V 0.344875 2.347753 40 (A1)--V 0.362233 2.140654 41 (A2)--V 0.383796 1.979102 42 (A1)--V 0.387825 2.139476 43 (B1)--V 0.397544 2.044967 44 (B2)--V 0.402575 2.231677 45 (A1)--V 0.410217 2.004707 46 (B2)--V 0.431194 2.384152 47 (A2)--V 0.457042 2.143278 48 (B1)--V 0.490043 2.277602 49 (B1)--V 0.590521 2.572851 50 (A1)--V 0.605665 2.748849 51 (B2)--V 0.611280 2.490028 52 (A1)--V 0.622638 2.473903 53 (A1)--V 0.632020 2.557121 54 (B2)--V 0.648834 2.414530 55 (B2)--V 0.703536 2.649236 56 (A1)--V 0.718893 2.443802 57 (A1)--V 0.761268 2.395569 58 (B2)--V 0.787714 2.633224 59 (B2)--V 0.864839 2.103506 60 (A1)--V 0.901770 2.262991 61 (A1)--V 0.945436 2.190657 62 (B2)--V 0.961212 2.311392 63 (A2)--V 1.019037 2.410570 64 (B1)--V 1.053064 2.375048 65 (A1)--V 1.056157 2.390380 66 (B1)--V 1.171288 2.512648 67 (A2)--V 1.172852 2.514216 68 (A2)--V 1.195788 2.565268 69 (B1)--V 1.197209 2.560522 70 (B2)--V 1.229332 2.504634 71 (A1)--V 1.274440 2.701036 72 (A1)--V 1.491927 2.802350 73 (A1)--V 1.524147 2.923482 74 (B2)--V 1.552899 3.146850 75 (B2)--V 1.679567 3.315707 76 (A1)--V 1.681474 3.307619 77 (A1)--V 1.745837 3.336383 78 (A2)--V 1.758024 3.034950 79 (A1)--V 1.763794 3.217424 80 (B1)--V 1.765290 3.038617 81 (B2)--V 1.776703 3.354763 82 (B1)--V 1.816924 2.999344 83 (B2)--V 1.875892 3.521419 84 (A1)--V 1.911547 3.632738 85 (B1)--V 2.068775 3.530489 86 (A2)--V 2.082323 3.568659 87 (B2)--V 2.136372 3.542778 88 (B1)--V 2.158602 3.273227 89 (A1)--V 2.164695 3.581250 90 (A2)--V 2.195998 3.328984 91 (B2)--V 2.201736 3.533813 92 (B1)--V 2.208105 3.340321 93 (B2)--V 2.225224 3.616265 94 (A1)--V 2.229231 3.865916 95 (A1)--V 2.264281 4.057370 96 (B2)--V 2.264787 3.995142 97 (A1)--V 2.279226 3.955323 98 (B2)--V 2.361757 3.925245 99 (A2)--V 2.393818 3.605802 100 (B1)--V 2.398214 3.621932 101 (A2)--V 2.453128 3.968496 102 (B1)--V 2.575837 3.863462 103 (B2)--V 2.604133 4.211120 104 (A1)--V 2.617346 4.348915 105 (A1)--V 2.831523 4.509145 106 (B2)--V 2.858104 4.519840 107 (A1)--V 2.908137 5.107904 108 (A1)--V 3.031175 5.214448 109 (B2)--V 3.031777 4.841512 110 (A1)--V 3.043192 4.924397 111 (B2)--V 3.171942 5.103278 112 (A1)--V 3.283337 5.580400 113 (B2)--V 3.322080 5.441071 114 (A1)--V 3.754436 6.116402 115 (A1)--V 3.864148 10.122371 116 (B2)--V 3.948365 10.123526 117 (A1)--V 3.982374 10.170657 118 (A1)--V 4.136677 9.764214 119 (B2)--V 4.223115 9.848756 120 (A1)--V 4.576012 9.877907 Total kinetic energy from orbitals= 2.461911099124D+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: Pyridinium 6-31G Energy C2v Storage needed: 43764 in NPA, 58119 in NBO ( 917503184 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99918 -10.32289 2 C 1 S Val( 2S) 0.95221 -0.40571 3 C 1 S Ryd( 3S) 0.00159 0.76053 4 C 1 S Ryd( 4S) 0.00008 3.79153 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 2.12541 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 0.97787 19 C 2 S Ryd( 4S) 0.00002 3.85855 20 C 2 px Val( 2p) 0.95417 -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 0.82182 24 C 2 pz Val( 2p) 1.08637 -0.25538 25 C 2 pz Ryd( 3p) 0.00477 0.60351 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 -10.27362 32 C 3 S Val( 2S) 0.99093 -0.39716 33 C 3 S Ryd( 3S) 0.00058 0.96775 34 C 3 S Ryd( 4S) 0.00003 3.85150 35 C 3 px Val( 2p) 0.84322 -0.30726 36 C 3 px Ryd( 3p) 0.00009 0.42494 37 C 3 py Val( 2p) 1.04572 -0.24039 38 C 3 py Ryd( 3p) 0.00423 0.50537 39 C 3 pz Val( 2p) 1.22952 -0.26779 40 C 3 pz Ryd( 3p) 0.00617 0.92304 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 2.30620 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 0.97787 49 C 4 S Ryd( 4S) 0.00002 3.85855 50 C 4 px Val( 2p) 0.95417 -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 0.82182 54 C 4 pz Val( 2p) 1.08637 -0.25538 55 C 4 pz Ryd( 3p) 0.00477 0.60351 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 -10.32289 62 C 5 S Val( 2S) 0.95221 -0.40571 63 C 5 S Ryd( 3S) 0.00159 0.76053 64 C 5 S Ryd( 4S) 0.00008 3.79153 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 2.12541 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) 0.70178 -0.06343 82 H 7 S Ryd( 2S) 0.00048 0.39264 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) 0.70719 -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 2.34669 90 H 8 pz Ryd( 2p) 0.00044 2.84062 91 H 9 S Val( 1S) 0.70178 -0.06343 92 H 9 S Ryd( 2S) 0.00048 0.39264 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 0.36252 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 2.82978 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 1.20549 109 N 12 S Ryd( 4S) 0.00002 3.75698 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 0.84380 114 N 12 pz Val( 2p) 1.44556 -0.49497 115 N 12 pz Ryd( 3p) 0.00381 1.17302 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 2.23627 120 N 12 dz2 Ryd( 3d) 0.00071 2.34494 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.07101 1.99918 3.91065 0.01916 5.92899 C 2 -0.24107 1.99912 4.22863 0.01331 6.24107 C 3 -0.12238 1.99913 4.10938 0.01386 6.12238 C 4 -0.24107 1.99912 4.22863 0.01331 6.24107 C 5 0.07101 1.99918 3.91065 0.01916 5.92899 H 6 0.28493 0.00000 0.71397 0.00110 0.71507 H 7 0.29720 0.00000 0.70178 0.00103 0.70280 H 8 0.29169 0.00000 0.70719 0.00113 0.70831 H 9 0.29720 0.00000 0.70178 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 5.46756 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 39.15214 2.84786 6 12 0 3 3 3 0.47 2(2) 1.90 39.15214 2.84786 6 12 0 3 3 3 0.47 3(1) 1.80 39.52446 2.47554 6 13 0 2 2 3 0.47 4(2) 1.80 39.52446 2.47554 6 13 0 2 2 3 0.47 5(1) 1.70 39.52446 2.47554 6 13 0 2 2 3 0.47 6(2) 1.70 39.52446 2.47554 6 13 0 2 2 3 0.47 7(1) 1.60 40.47150 1.52850 6 14 0 1 1 3 0.41 8(2) 1.60 40.47150 1.52850 6 14 0 1 1 3 0.41 9(1) 1.50 39.76599 2.23401 6 15 0 0 1 5 0.74 10(2) 1.50 40.77815 1.22185 6 15 0 0 0 3 0.47 11(3) 1.50 39.76599 2.23401 6 15 0 0 1 5 0.74 12(4) 1.50 40.77815 1.22185 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 40.77815 ( 97.091% of 42) ----------------------------------------------------- Valence non-Lewis 1.16111 ( 2.765% of 42) Rydberg non-Lewis 0.06074 ( 0.145% of 42) ================== ============================ Total non-Lewis 1.22185 ( 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 0.0004 6. (1.54876) BD ( 2) C 2 - C 3 ( 54.28%) 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 ( 45.72%) 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 0.0004 ( 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 ( 64.63%) 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 ( 35.37%) 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. (1.61444) 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 -0.2478 0.0835 0.1205 23. (0.00295) RY*( 2) C 1 s( 0.00%)p 1.00( 52.63%)d 0.90( 47.37%) 0.0000 0.0000 0.0000 0.0000 -0.0334 0.7247 0.0000 0.0000 0.0000 0.0000 -0.4763 0.4968 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 0.0439 -0.6334 0.0000 0.0000 -0.1246 0.0099 -0.0707 25. (0.00044) RY*( 4) C 1 s( 86.32%)p 0.01( 0.53%)d 0.15( 13.15%) 0.0000 0.0091 0.9286 0.0301 0.0000 0.0000 -0.0431 -0.0073 0.0077 0.0579 0.0000 0.0000 0.3163 0.1476 0.0981 26. (0.00036) RY*( 5) C 1 s( 0.00%)p 1.00( 37.87%)d 1.64( 62.13%) 0.0000 0.0000 0.0000 0.0000 -0.0047 -0.6154 0.0000 0.0000 0.0000 0.0000 -0.1239 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( 89.39%) 0.0000 -0.0014 0.2756 0.1218 0.0000 0.0000 0.0186 -0.0756 -0.0252 0.0929 0.0000 0.0000 -0.3882 -0.4875 -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( 23.28%)p 0.26( 6.09%)d 3.03( 70.63%) 30. (0.00001) RY*( 9) C 1 s( 1.03%)p 2.03( 2.10%)d93.75( 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%)d10.33( 0.77%) 0.0000 -0.0020 0.0203 -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( 0.12%)d99.99( 99.88%) 0.0000 0.0000 0.0000 0.0000 0.0064 -0.0339 0.0000 0.0000 0.0000 0.0000 0.5954 0.8027 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 -0.0231 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 -0.0014 0.9222 0.0000 0.0000 0.0000 0.0000 -0.2909 0.2548 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( 62.74%) 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( 14.89%)d 5.72( 85.11%) 41. (0.00001) RY*(10) C 2 s( 54.88%)p 0.00( 0.04%)d 0.82( 45.07%) 42. (0.00524) RY*( 1) C 3 s( 1.26%)p72.53( 91.68%)d 5.58( 7.05%) 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 0.0937 0.0000 0.0000 0.0000 0.0000 0.0228 0.0433 0.0000 0.0000 0.0000 0.2344 0.1604 46. (0.00010) RY*( 5) C 3 s( 0.00%)p 1.00( 78.74%)d 0.27( 21.26%) 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.20%)d82.34( 98.80%) 48. (0.00005) RY*( 7) C 3 s( 55.91%)p 0.02( 1.03%)d 0.77( 43.06%) 49. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 21.29%)d 3.70( 78.71%) 50. (0.00001) RY*( 9) C 3 s( 49.48%)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%)d54.99( 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%)d10.33( 0.77%) 0.0000 -0.0020 0.0203 -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( 0.64%)d99.99( 99.36%) 0.0000 0.0000 0.0000 0.0000 -0.0065 0.0799 0.0000 0.0000 0.0000 0.0000 -0.5554 0.8277 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 -0.0231 0.0000 0.0000 0.0446 -0.1822 -0.3185 56. (0.00020) RY*( 5) C 4 s( 0.00%)p 1.00( 84.53%)d 0.18( 15.47%) 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9194 0.0000 0.0000 0.0000 0.0000 0.3619 0.1540 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( 62.74%) 59. (0.00001) RY*( 8) C 4 s( 1.66%)p 2.58( 4.28%)d56.84( 94.07%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 14.89%)d 5.72( 85.11%) 61. (0.00001) RY*(10) C 4 s( 63.30%)p 0.01( 0.53%)d 0.57( 36.17%) 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 0.2478 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 0.0439 -0.6334 0.0000 0.0000 0.1246 0.0099 -0.0707 64. (0.00186) RY*( 3) C 5 s( 0.00%)p 1.00( 52.31%)d 0.91( 47.69%) 0.0000 0.0000 0.0000 0.0000 0.0151 0.7231 0.0000 0.0000 0.0000 0.0000 0.4779 0.4985 0.0000 0.0000 0.0000 65. (0.00044) RY*( 4) C 5 s( 86.32%)p 0.01( 0.53%)d 0.15( 13.15%) 0.0000 0.0091 0.9286 0.0301 0.0000 0.0000 0.0431 0.0073 0.0077 0.0579 0.0000 0.0000 -0.3163 0.1476 0.0981 66. (0.00038) RY*( 5) C 5 s( 0.00%)p 1.00( 38.08%)d 1.63( 61.92%) 0.0000 0.0000 0.0000 0.0000 0.0025 -0.6171 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( 89.39%) 0.0000 -0.0014 0.2756 0.1218 0.0000 0.0000 -0.0186 0.0756 -0.0252 0.0929 0.0000 0.0000 0.3882 -0.4875 -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( 23.28%)p 0.26( 6.09%)d 3.03( 70.63%) 70. (0.00001) RY*( 9) C 5 s( 1.03%)p 2.03( 2.10%)d93.75( 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( 86.65%)d34.78( 12.97%) 0.0000 0.0163 0.0583 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( 0.53%)d99.99( 99.47%) 0.0000 0.0000 0.0000 0.0000 -0.0084 0.0720 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( 82.82%)d 0.21( 17.18%) 0.0000 0.0000 0.0000 0.0000 -0.0079 0.9100 0.0000 0.0000 0.0000 0.0000 -0.0789 -0.4069 0.0000 0.0000 0.0000 100. (0.00015) RY*( 5) N 12 s( 74.77%)p 0.02( 1.51%)d 0.32( 23.72%) 0.0000 0.0073 0.8455 0.1809 0.0000 0.0000 0.0000 0.0000 -0.0072 0.1226 0.0000 0.0000 0.0000 0.4868 -0.0172 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( 6.06%)p 1.28( 7.74%)d14.23( 86.20%) 104. (0.00000) RY*( 9) N 12 s( 0.00%)p 1.00( 16.68%)d 5.00( 83.32%) 105. (0.00000) RY*(10) N 12 s( 65.69%)p 0.01( 0.80%)d 0.51( 33.51%) 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 -0.0004 111. (0.24958) BD*( 2) C 2 - C 3 ( 45.72%) 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 ( 54.28%) -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 0.0004 ( 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. (0.01065) BD*( 1) C 3 - H 8 ( 35.37%) 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 ( 64.63%) -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 0.121 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.72 10.79 0.121 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 -0.90379 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 -0.90379 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 1.61444 -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 0.95558 23. RY*( 2) C 1 0.00295 1.00707 24. RY*( 3) C 1 0.00270 0.44756 25. RY*( 4) C 1 0.00044 0.92510 26. RY*( 5) C 1 0.00036 1.19564 27. RY*( 6) C 1 0.00020 2.04891 28. RY*( 7) C 1 0.00007 3.61314 29. RY*( 8) C 1 0.00001 2.35645 30. RY*( 9) C 1 0.00001 2.12333 31. RY*( 10) C 1 0.00000 1.57807 32. RY*( 1) C 2 0.00470 1.06715 33. RY*( 2) C 2 0.00237 0.51515 34. RY*( 3) C 2 0.00036 1.73013 35. RY*( 4) C 2 0.00023 1.06878 36. RY*( 5) C 2 0.00019 0.58184 37. RY*( 6) C 2 0.00007 2.11877 38. RY*( 7) C 2 0.00004 2.91376 39. RY*( 8) C 2 0.00001 2.32023 40. RY*( 9) C 2 0.00000 1.53595 41. RY*( 10) C 2 0.00001 2.99704 42. RY*( 1) C 3 0.00524 1.08093 43. RY*( 2) C 3 0.00270 0.51750 44. RY*( 3) C 3 0.00055 1.72734 45. RY*( 4) C 3 0.00015 0.92200 46. RY*( 5) C 3 0.00010 0.65430 47. RY*( 6) C 3 0.00010 2.20844 48. RY*( 7) C 3 0.00005 3.28378 49. RY*( 8) C 3 0.00000 1.45141 50. RY*( 9) C 3 0.00001 2.81862 51. RY*( 10) C 3 0.00001 2.13018 52. RY*( 1) C 4 0.00470 1.06715 53. RY*( 2) C 4 0.00237 0.51515 54. RY*( 3) C 4 0.00036 1.72459 55. RY*( 4) C 4 0.00023 1.06878 56. RY*( 5) C 4 0.00020 0.58723 57. RY*( 6) C 4 0.00007 2.11877 58. RY*( 7) C 4 0.00004 2.91376 59. RY*( 8) C 4 0.00001 2.17028 60. RY*( 9) C 4 0.00000 1.53595 61. RY*( 10) C 4 0.00001 3.14699 62. RY*( 1) C 5 0.00574 0.95558 63. RY*( 2) C 5 0.00270 0.44756 64. RY*( 3) C 5 0.00186 1.01626 65. RY*( 4) C 5 0.00044 0.92510 66. RY*( 5) C 5 0.00038 1.19201 67. RY*( 6) C 5 0.00020 2.04891 68. RY*( 7) C 5 0.00007 3.61314 69. RY*( 8) C 5 0.00001 2.35645 70. RY*( 9) C 5 0.00001 2.12333 71. RY*( 10) C 5 0.00000 1.57807 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 2.43330 75. RY*( 4) H 6 0.00001 2.70232 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 0.38834 81. RY*( 2) H 8 0.00006 2.04417 82. RY*( 3) H 8 0.00005 2.34669 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 2.43330 91. RY*( 4) H 10 0.00001 2.70232 92. RY*( 1) H 11 0.00145 0.36021 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 2.81661 96. RY*( 1) N 12 0.00346 1.43258 97. RY*( 2) N 12 0.00148 1.01366 98. RY*( 3) N 12 0.00098 1.70241 99. RY*( 4) N 12 0.00061 0.70220 100. RY*( 5) N 12 0.00015 1.27939 101. RY*( 6) N 12 0.00012 2.14157 102. RY*( 7) N 12 0.00003 2.60704 103. RY*( 8) N 12 0.00001 2.17089 104. RY*( 9) N 12 0.00000 1.50482 105. RY*( 10) N 12 0.00000 3.22419 106. BD*( 1) C 1 - C 2 0.01345 0.36729 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 0.36489 111. BD*( 2) C 2 - C 3 0.24958 -0.16845 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 0.36489 114. BD*( 1) C 3 - H 8 0.01065 0.31011 115. BD*( 1) C 4 - C 5 0.01345 0.36729 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 40.77815 ( 97.0908%) Valence non-Lewis 1.16111 ( 2.7646%) Rydberg non-Lewis 0.06074 ( 0.1446%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-15-3\SP\RB3LYP\6-31G(d,p)\C5H6N1(1+)\SCAN-USER-1\17-No v-2014\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral =grid=ultrafine scf=conver=9\\Pyridinium 6-31G Energy C2v\\1,1\C,0,0., 1.190242,0.666925\C,0,0.,1.211712,-0.716747\C,0,0.,0.,-1.415458\C,0,0. ,-1.211712,-0.716747\C,0,0.,-1.190242,0.666925\H,0,0.,2.079419,1.28561 \H,0,0.,2.163434,-1.234695\H,0,0.,0.,-2.500701\H,0,0.,-2.163434,-1.234 695\H,0,0.,-2.079419,1.28561\H,0,0.,0.,2.325952\N,0,0.,0.,1.309077\\Ve rsion=ES64L-G09RevD.01\State=1-A1\HF=-248.6680609\RMSD=2.320e-10\Dipol e=0.,0.,0.7366309\Quadrupole=-8.3074196,2.7535809,5.5538388,0.,0.,0.\P G=C02V [C2(H1C1N1H1),SGV(C4H4)]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 30.5 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 15:20:33 2014.