Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4796. 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 13-Oct-2013 ****************************************** %chk=H:\3rdyearlab\mini project\pyridium\pyridinium MOs_alix.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; -------------- pyridinium MOs -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. -1.41555 C 0. 1.21171 -0.71674 C 0. 1.19021 0.66694 C 0. -1.19021 0.66694 C 0. -1.21171 -0.71674 H 0. 0. -2.50075 H 0. 2.16365 -1.23426 H 0. 2.07948 1.28549 H 0. 0. 2.32595 H 0. -2.07948 1.28549 H 0. -2.16365 -1.23426 N 0. 0. 1.30903 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.415548 2 6 0 0.000000 1.211706 -0.716742 3 6 0 0.000000 1.190206 0.666944 4 6 0 0.000000 -1.190206 0.666944 5 6 0 0.000000 -1.211706 -0.716742 6 1 0 0.000000 0.000000 -2.500753 7 1 0 0.000000 2.163648 -1.234258 8 1 0 0.000000 2.079484 1.285486 9 1 0 0.000000 0.000000 2.325950 10 1 0 0.000000 -2.079484 1.285486 11 1 0 0.000000 -2.163648 -1.234258 12 7 0 0.000000 0.000000 1.309031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398772 0.000000 3 C 2.398617 1.383853 0.000000 4 C 2.398617 2.771962 2.380413 0.000000 5 C 1.398772 2.423413 2.771962 1.383853 0.000000 6 H 1.085205 2.156601 3.383917 3.383917 2.156601 7 H 2.171230 1.083520 2.135921 3.855244 3.414797 8 H 3.408789 2.182191 1.083240 3.327682 3.852382 9 H 3.741498 3.275089 2.041786 2.041786 3.275089 10 H 3.408789 3.852382 3.327682 1.083240 2.182191 11 H 2.171230 3.414797 3.855244 2.135921 1.083520 12 N 2.724579 2.360506 1.352356 1.352356 2.360506 6 7 8 9 10 6 H 0.000000 7 H 2.507067 0.000000 8 H 4.319706 2.521149 0.000000 9 H 4.826703 4.166107 2.325256 0.000000 10 H 4.319706 4.934904 4.158967 2.325256 0.000000 11 H 2.507067 4.327296 4.934904 4.166107 2.521149 12 N 3.809784 3.339115 2.079617 1.016919 2.079617 11 12 11 H 0.000000 12 N 3.339115 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 0.000000 -1.415548 2 6 0 0.000000 1.211706 -0.716742 3 6 0 0.000000 1.190206 0.666944 4 6 0 0.000000 -1.190206 0.666944 5 6 0 0.000000 -1.211706 -0.716742 6 1 0 0.000000 0.000000 -2.500753 7 1 0 0.000000 2.163648 -1.234258 8 1 0 0.000000 2.079484 1.285486 9 1 0 0.000000 0.000000 2.325950 10 1 0 0.000000 -2.079484 1.285486 11 1 0 0.000000 -2.163648 -1.234258 12 7 0 0.000000 0.000000 1.309031 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831653 5.6655762 2.8618834 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 215.9892026909 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) = -248.668073957 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 -10.45806 -10.45805 -10.41808 -10.40823 Alpha occ. eigenvalues -- -10.40821 -1.21402 -1.02630 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79011 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65084 -0.64064 -0.57741 -0.57432 -0.50847 Alpha occ. eigenvalues -- -0.47885 Alpha virt. eigenvalues -- -0.25840 -0.22034 -0.12817 -0.07317 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06133 Alpha virt. eigenvalues -- 0.08176 0.09928 0.10519 0.22787 0.25359 Alpha virt. eigenvalues -- 0.31050 0.32158 0.34488 0.36223 0.38381 Alpha virt. eigenvalues -- 0.38783 0.39753 0.40259 0.41020 0.43118 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63204 0.64882 0.70355 0.71890 Alpha virt. eigenvalues -- 0.76126 0.78772 0.86487 0.90184 0.94544 Alpha virt. eigenvalues -- 0.96118 1.01904 1.05306 1.05611 1.17129 Alpha virt. eigenvalues -- 1.17287 1.19577 1.19721 1.22931 1.27448 Alpha virt. eigenvalues -- 1.49187 1.52415 1.55292 1.67951 1.68150 Alpha virt. eigenvalues -- 1.74586 1.75805 1.76372 1.76526 1.77668 Alpha virt. eigenvalues -- 1.81694 1.87605 1.91155 2.06880 2.08228 Alpha virt. eigenvalues -- 2.13626 2.15861 2.16482 2.19605 2.20169 Alpha virt. eigenvalues -- 2.20806 2.22534 2.22918 2.26427 2.26484 Alpha virt. eigenvalues -- 2.27926 2.36167 2.39381 2.39826 2.45312 Alpha virt. eigenvalues -- 2.57583 2.60423 2.61724 2.83166 2.85817 Alpha virt. eigenvalues -- 2.90802 3.03108 3.03179 3.04326 3.17194 Alpha virt. eigenvalues -- 3.28349 3.32199 3.75443 3.86417 3.94838 Alpha virt. eigenvalues -- 3.98242 4.13670 4.22308 4.57602 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -14.63690 -10.45806 -10.45805 -10.41808 -10.40823 1 1 C 1S 0.00000 0.00000 -0.00002 0.99208 0.00000 2 2S -0.00001 0.00000 -0.00038 0.04947 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00008 0.00000 0.00000 -0.00036 5 2PZ 0.00000 0.00000 -0.00003 0.00042 0.00000 6 3S 0.00043 0.00000 0.00295 -0.01749 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00142 0.00000 0.00000 0.00221 9 3PZ 0.00024 0.00000 0.00188 -0.00432 0.00000 10 4XX 0.00000 0.00000 -0.00011 -0.00952 0.00000 11 4YY -0.00001 0.00000 0.00011 -0.00907 0.00000 12 4ZZ -0.00001 0.00000 0.00013 -0.00910 0.00000 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 0.00000 0.00009 0.00000 0.00000 -0.00015 16 2 C 1S 0.00000 0.00414 0.00412 0.02689 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 -0.00653 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 0.00004 0.70202 0.70193 -0.00020 -0.00443 32 2S 0.00020 0.03497 0.03434 -0.00012 -0.00049 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00028 -0.00081 -0.00071 0.00003 -0.00001 35 2PZ 0.00017 0.00018 0.00032 0.00007 0.00026 36 3S -0.00029 -0.00893 -0.00548 -0.00196 0.00406 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00003 0.00052 -0.00194 0.00080 -0.00090 39 3PZ -0.00028 0.00389 -0.00059 0.00059 -0.00139 40 4XX -0.00002 -0.00675 -0.00698 -0.00004 -0.00004 41 4YY 0.00012 -0.00637 -0.00614 0.00001 -0.00014 42 4ZZ 0.00009 -0.00639 -0.00636 0.00006 -0.00033 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 -0.00002 -0.00011 -0.00015 0.00002 0.00001 46 4 C 1S 0.00004 -0.70202 0.70193 -0.00020 0.00443 47 2S 0.00020 -0.03497 0.03434 -0.00012 0.00049 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00028 -0.00081 0.00071 -0.00003 -0.00001 50 2PZ 0.00017 -0.00018 0.00032 0.00007 -0.00026 51 3S -0.00029 0.00893 -0.00548 -0.00196 -0.00406 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00003 0.00052 0.00194 -0.00080 -0.00090 54 3PZ -0.00028 -0.00389 -0.00059 0.00059 0.00139 55 4XX -0.00002 0.00675 -0.00698 -0.00004 0.00004 56 4YY 0.00012 0.00637 -0.00614 0.00001 0.00014 57 4ZZ 0.00009 0.00639 -0.00636 0.00006 0.00033 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 0.00002 -0.00011 0.00015 -0.00002 0.00001 61 5 C 1S 0.00000 -0.00414 0.00412 0.02689 -0.70199 62 2S 0.00009 0.00012 0.00011 0.00081 -0.03518 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00003 0.00001 -0.00030 -0.00030 65 2PZ -0.00003 0.00018 -0.00029 0.00013 -0.00024 66 3S -0.00038 -0.00444 -0.00032 0.00691 0.01070 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.00029 0.00026 -0.00173 0.00355 0.00200 69 3PZ -0.00014 -0.00316 0.00036 0.00033 0.00101 70 4XX 0.00000 0.00013 -0.00009 -0.00045 0.00677 71 4YY -0.00004 0.00025 -0.00027 -0.00070 0.00653 72 4ZZ -0.00008 0.00028 -0.00035 -0.00060 0.00644 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 -0.00006 -0.00002 -0.00003 0.00013 0.00000 76 6 H 1S 0.00001 0.00000 0.00002 -0.00050 0.00000 77 2S 0.00005 0.00000 0.00064 0.00081 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00002 80 3PZ 0.00000 0.00000 -0.00002 -0.00019 0.00000 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 -0.00003 -0.00046 -0.00018 -0.00002 0.00000 87 2S 0.00011 0.00030 0.00213 -0.00008 0.00021 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00008 0.00018 0.00013 0.00000 -0.00004 90 3PZ 0.00000 -0.00005 0.00002 -0.00003 -0.00003 91 9 H 1S 0.00032 0.00000 -0.00010 0.00003 0.00000 92 2S -0.00062 0.00000 -0.00047 0.00005 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00023 0.00000 0.00000 0.00006 95 3PZ -0.00003 0.00000 -0.00021 -0.00001 0.00000 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 0.00000 0.00004 -0.00008 0.00004 0.00034 102 2S -0.00011 -0.00017 -0.00045 0.00072 -0.00066 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00002 -0.00008 0.00008 0.00006 0.00012 105 3PZ 0.00000 0.00002 0.00004 0.00005 0.00006 106 12 N 1S 0.99262 0.00000 -0.00021 -0.00004 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0.00000 0.00000 0.00263 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00114 0.00000 114 3PZ 0.07176 0.03134 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 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 -0.00001 -0.00059 0.00000 0.00000 0.00000 102 2S -0.00045 -0.00197 0.00000 0.00000 -0.00002 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 -0.00004 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 -0.01355 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 0.21558 102 2S 0.08863 0.09361 103 3PX 0.00000 0.00000 0.00016 104 3PY 0.00000 0.00000 0.00000 0.00048 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 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 106 107 108 109 110 106 12 N 1S 2.05959 107 2S -0.02612 0.39515 108 2PX 0.00000 0.00000 0.58131 109 2PY 0.00000 0.00000 0.00000 0.51849 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.52731 111 3S -0.03648 0.36082 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 0.11396 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 0.56173 112 3PX 0.00000 0.26319 113 3PY 0.00000 0.00000 0.09684 114 3PZ 0.00000 0.00000 0.00000 0.12053 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 1.99196 2 2S 0.73011 3 2PX 0.49067 4 2PY 0.76741 5 2PZ 0.78440 6 3S 0.51121 7 3PX 0.34588 8 3PY 0.15093 9 3PZ 0.23857 10 4XX -0.02453 11 4YY 0.00055 12 4ZZ 0.00148 13 4XY 0.00532 14 4XZ 0.00283 15 4YZ 0.01170 16 2 C 1S 1.99192 17 2S 0.71805 18 2PX 0.55021 19 2PY 0.77758 20 2PZ 0.75381 21 3S 0.53748 22 3PX 0.38291 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 1.99174 32 2S 0.73180 33 2PX 0.54813 34 2PY 0.71276 35 2PZ 0.78621 36 3S 0.38606 37 3PX 0.34478 38 3PY 0.11011 39 3PZ 0.19903 40 4XX -0.02558 41 4YY 0.00198 42 4ZZ 0.00155 43 4XY 0.00630 44 4XZ 0.00668 45 4YZ 0.01980 46 4 C 1S 1.99174 47 2S 0.73180 48 2PX 0.54813 49 2PY 0.71276 50 2PZ 0.78621 51 3S 0.38606 52 3PX 0.34478 53 3PY 0.11011 54 3PZ 0.19903 55 4XX -0.02558 56 4YY 0.00198 57 4ZZ 0.00155 58 4XY 0.00630 59 4XZ 0.00668 60 4YZ 0.01980 61 5 C 1S 1.99192 62 2S 0.71805 63 2PX 0.55021 64 2PY 0.77758 65 2PZ 0.75381 66 3S 0.53748 67 3PX 0.38291 68 3PY 0.23988 69 3PZ 0.15722 70 4XX -0.02447 71 4YY 0.00227 72 4ZZ 0.00087 73 4XY 0.00312 74 4XZ 0.00403 75 4YZ 0.01058 76 6 H 1S 0.52692 77 2S 0.26959 78 3PX 0.00198 79 3PY 0.00177 80 3PZ 0.00909 81 7 H 1S 0.52521 82 2S 0.27208 83 3PX 0.00234 84 3PY 0.00736 85 3PZ 0.00349 86 8 H 1S 0.52516 87 2S 0.25050 88 3PX 0.00234 89 3PY 0.00690 90 3PZ 0.00368 91 9 H 1S 0.50272 92 2S 0.13005 93 3PX 0.00564 94 3PY 0.00339 95 3PZ 0.01615 96 10 H 1S 0.52516 97 2S 0.25050 98 3PX 0.00234 99 3PY 0.00690 100 3PZ 0.00368 101 11 H 1S 0.52521 102 2S 0.27208 103 3PX 0.00234 104 3PY 0.00736 105 3PZ 0.00349 106 12 N 1S 1.99167 107 2S 0.78056 108 2PX 0.85527 109 2PY 0.84465 110 2PZ 0.84860 111 3S 0.89272 112 3PX 0.57950 113 3PY 0.29379 114 3PZ 0.38781 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 4.757837 0.514062 -0.034410 -0.034410 0.514062 0.381154 2 C 0.514062 4.781385 0.544349 -0.035856 -0.018871 -0.034063 3 C -0.034410 0.544349 4.712270 -0.053547 -0.035856 0.004484 4 C -0.034410 -0.035856 -0.053547 4.712270 0.544349 0.004484 5 C 0.514062 -0.018871 -0.035856 0.544349 4.781385 -0.034063 6 H 0.381154 -0.034063 0.004484 0.004484 -0.034063 0.496697 7 H -0.026767 0.384673 -0.034469 0.000292 0.003882 -0.004562 8 H 0.003233 -0.024923 0.382043 0.003085 0.000146 -0.000107 9 H -0.000052 0.003910 -0.027776 -0.027776 0.003910 0.000013 10 H 0.003233 0.000146 0.003085 0.382043 -0.024923 -0.000107 11 H -0.026767 0.003882 0.000292 -0.034469 0.384673 -0.004562 12 N -0.042671 -0.013240 0.360882 0.360882 -0.013240 -0.000012 7 8 9 10 11 12 1 C -0.026767 0.003233 -0.000052 0.003233 -0.026767 -0.042671 2 C 0.384673 -0.024923 0.003910 0.000146 0.003882 -0.013240 3 C -0.034469 0.382043 -0.027776 0.003085 0.000292 0.360882 4 C 0.000292 0.003085 -0.027776 0.382043 -0.034469 0.360882 5 C 0.003882 0.000146 0.003910 -0.024923 0.384673 -0.013240 6 H -0.004562 -0.000107 0.000013 -0.000107 -0.004562 -0.000012 7 H 0.487336 -0.003081 -0.000105 0.000009 -0.000109 0.003386 8 H -0.003081 0.473717 -0.004808 -0.000135 0.000009 -0.040610 9 H -0.000105 -0.004808 0.358385 -0.004808 -0.000105 0.357162 10 H 0.000009 -0.000135 -0.004808 0.473717 -0.003081 -0.040610 11 H -0.000109 0.000009 -0.000105 -0.003081 0.487336 0.003386 12 N 0.003386 -0.040610 0.357162 -0.040610 0.003386 6.537151 Mulliken charges: 1 1 C -0.008507 2 C -0.105454 3 C 0.178652 4 C 0.178652 5 C -0.105454 6 H 0.190643 7 H 0.189515 8 H 0.211429 9 H 0.342049 10 H 0.211429 11 H 0.189515 12 N -0.472468 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182136 2 C 0.084061 3 C 0.390081 4 C 0.390081 5 C 0.084061 12 N -0.130419 Electronic spatial extent (au): = 433.1655 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8727 Tot= 1.8727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4045 YY= -20.5248 ZZ= -16.7625 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1739 YY= 3.7058 ZZ= 7.4681 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.2129 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7584 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8394 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.0055 YYYY= -204.3913 ZZZZ= -173.6006 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7605 XXZZ= -51.4852 YYZZ= -64.6983 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.159892026909D+02 E-N=-9.985016242873D+02 KE= 2.461911267553D+02 Symmetry A1 KE= 1.602107784704D+02 Symmetry A2 KE= 2.340145782738D+00 Symmetry B1 KE= 5.025401962216D+00 Symmetry B2 KE= 7.861480053998D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.636903 21.955750 2 (B2)--O -10.458061 15.881384 3 (A1)--O -10.458050 15.880040 4 (A1)--O -10.418082 15.880705 5 (B2)--O -10.408228 15.879624 6 (A1)--O -10.408214 15.881303 7 (A1)--O -1.214015 1.925825 8 (A1)--O -1.026296 1.624800 9 (B2)--O -0.993213 1.710519 10 (A1)--O -0.864058 1.613229 11 (B2)--O -0.859818 1.633168 12 (A1)--O -0.790108 1.277394 13 (B2)--O -0.705950 1.536510 14 (A1)--O -0.699526 1.384846 15 (A1)--O -0.665892 1.246210 16 (B2)--O -0.650839 1.253540 17 (B1)--O -0.640637 1.272482 18 (B2)--O -0.577414 1.412656 19 (A1)--O -0.574317 1.435287 20 (B1)--O -0.508467 1.240219 21 (A2)--O -0.478854 1.170073 22 (B1)--V -0.258405 1.578123 23 (A2)--V -0.220344 1.413754 24 (A1)--V -0.128168 1.051211 25 (B1)--V -0.073169 1.755262 26 (A1)--V -0.059815 1.099616 27 (B2)--V -0.043431 1.025839 28 (A1)--V -0.035300 1.469612 29 (B2)--V -0.004951 1.370042 30 (A1)--V 0.012021 1.303626 31 (A1)--V 0.061334 1.531568 32 (B2)--V 0.081759 1.730472 33 (B2)--V 0.099278 1.592540 34 (A1)--V 0.105193 1.609169 35 (B2)--V 0.227873 1.389467 36 (A1)--V 0.253594 1.889931 37 (B1)--V 0.310497 1.989841 38 (B2)--V 0.321575 2.108599 39 (A1)--V 0.344879 2.347365 40 (A1)--V 0.362227 2.141845 41 (A2)--V 0.383807 1.979098 42 (A1)--V 0.387832 2.139240 43 (B1)--V 0.397528 2.044990 44 (B2)--V 0.402587 2.230887 45 (A1)--V 0.410204 2.004516 46 (B2)--V 0.431183 2.384910 47 (A2)--V 0.457042 2.143270 48 (B1)--V 0.490037 2.277547 49 (B1)--V 0.590524 2.572859 50 (A1)--V 0.605656 2.748908 51 (B2)--V 0.611279 2.489840 52 (A1)--V 0.622642 2.474414 53 (A1)--V 0.632041 2.556497 54 (B2)--V 0.648818 2.414701 55 (B2)--V 0.703547 2.649142 56 (A1)--V 0.718898 2.443787 57 (A1)--V 0.761259 2.395687 58 (B2)--V 0.787717 2.633234 59 (B2)--V 0.864869 2.103440 60 (A1)--V 0.901840 2.262713 61 (A1)--V 0.945444 2.190987 62 (B2)--V 0.961177 2.311360 63 (A2)--V 1.019040 2.410583 64 (B1)--V 1.053061 2.375053 65 (A1)--V 1.056111 2.390352 66 (B1)--V 1.171288 2.512586 67 (A2)--V 1.172866 2.514244 68 (A2)--V 1.195770 2.565224 69 (B1)--V 1.197215 2.560601 70 (B2)--V 1.229307 2.504666 71 (A1)--V 1.274482 2.701041 72 (A1)--V 1.491869 2.802313 73 (A1)--V 1.524151 2.923480 74 (B2)--V 1.552920 3.146925 75 (B2)--V 1.679510 3.315525 76 (A1)--V 1.681504 3.307531 77 (A1)--V 1.745856 3.336634 78 (A2)--V 1.758049 3.035003 79 (A1)--V 1.763725 3.217275 80 (B1)--V 1.765256 3.038518 81 (B2)--V 1.776685 3.354645 82 (B1)--V 1.816939 2.999390 83 (B2)--V 1.876045 3.521741 84 (A1)--V 1.911547 3.632657 85 (B1)--V 2.068803 3.530575 86 (A2)--V 2.082276 3.568480 87 (B2)--V 2.136261 3.542413 88 (B1)--V 2.158608 3.273311 89 (A1)--V 2.164815 3.581234 90 (A2)--V 2.196052 3.329171 91 (B2)--V 2.201685 3.534213 92 (B1)--V 2.208061 3.340167 93 (B2)--V 2.225343 3.616243 94 (A1)--V 2.229177 3.865997 95 (A1)--V 2.264267 4.057177 96 (B2)--V 2.264839 3.995309 97 (A1)--V 2.279263 3.955652 98 (B2)--V 2.361672 3.924927 99 (A2)--V 2.393808 3.605637 100 (B1)--V 2.398263 3.622000 101 (A2)--V 2.453116 3.968631 102 (B1)--V 2.575830 3.863450 103 (B2)--V 2.604230 4.211365 104 (A1)--V 2.617238 4.348596 105 (A1)--V 2.831659 4.508714 106 (B2)--V 2.858172 4.520345 107 (A1)--V 2.908019 5.108307 108 (A1)--V 3.031077 5.214336 109 (B2)--V 3.031786 4.841080 110 (A1)--V 3.043264 4.924637 111 (B2)--V 3.171936 5.103469 112 (A1)--V 3.283494 5.580593 113 (B2)--V 3.321993 5.440657 114 (A1)--V 3.754434 6.116384 115 (A1)--V 3.864174 10.122481 116 (B2)--V 3.948376 10.123468 117 (A1)--V 3.982417 10.170749 118 (A1)--V 4.136697 9.764100 119 (B2)--V 4.223083 9.848916 120 (A1)--V 4.576021 9.877961 Total kinetic energy from orbitals= 2.461911267553D+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 MOs 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) 1.99913 -10.27365 2 C 1 S Val( 2S) 0.99095 -0.39717 3 C 1 S Ryd( 3S) 0.00058 0.96778 4 C 1 S Ryd( 4S) 0.00003 3.85149 5 C 1 px Val( 2p) 0.84324 -0.30727 6 C 1 px Ryd( 3p) 0.00009 0.42492 7 C 1 py Val( 2p) 1.04570 -0.24041 8 C 1 py Ryd( 3p) 0.00423 0.50531 9 C 1 pz Val( 2p) 1.22952 -0.26778 10 C 1 pz Ryd( 3p) 0.00616 0.92302 11 C 1 dxy Ryd( 3d) 0.00046 1.72786 12 C 1 dxz Ryd( 3d) 0.00049 1.68096 13 C 1 dyz Ryd( 3d) 0.00070 2.23429 14 C 1 dx2y2 Ryd( 3d) 0.00040 2.19135 15 C 1 dz2 Ryd( 3d) 0.00072 2.30624 16 C 2 S Cor( 1S) 1.99912 -10.26444 17 C 2 S Val( 2S) 0.98866 -0.39724 18 C 2 S Ryd( 3S) 0.00068 0.97783 19 C 2 S Ryd( 4S) 0.00002 3.85859 20 C 2 px Val( 2p) 0.95415 -0.31078 21 C 2 px Ryd( 3p) 0.00024 0.42472 22 C 2 py Val( 2p) 1.19948 -0.26452 23 C 2 py Ryd( 3p) 0.00507 0.82210 24 C 2 pz Val( 2p) 1.08631 -0.25538 25 C 2 pz Ryd( 3p) 0.00477 0.60323 26 C 2 dxy Ryd( 3d) 0.00046 1.69916 27 C 2 dxz Ryd( 3d) 0.00040 1.72394 28 C 2 dyz Ryd( 3d) 0.00052 2.32711 29 C 2 dx2y2 Ryd( 3d) 0.00052 2.17771 30 C 2 dz2 Ryd( 3d) 0.00063 2.25329 31 C 3 S Cor( 1S) 1.99918 -10.32287 32 C 3 S Val( 2S) 0.95220 -0.40570 33 C 3 S Ryd( 3S) 0.00159 0.76058 34 C 3 S Ryd( 4S) 0.00008 3.79144 35 C 3 px Val( 2p) 0.89274 -0.33293 36 C 3 px Ryd( 3p) 0.00124 0.38492 37 C 3 py Val( 2p) 0.99148 -0.24982 38 C 3 py Ryd( 3p) 0.00563 0.70088 39 C 3 pz Val( 2p) 1.07425 -0.26272 40 C 3 pz Ryd( 3p) 0.00665 0.53547 41 C 3 dxy Ryd( 3d) 0.00081 1.69423 42 C 3 dxz Ryd( 3d) 0.00068 1.70626 43 C 3 dyz Ryd( 3d) 0.00123 2.34514 44 C 3 dx2y2 Ryd( 3d) 0.00063 2.12552 45 C 3 dz2 Ryd( 3d) 0.00062 2.24171 46 C 4 S Cor( 1S) 1.99918 -10.32287 47 C 4 S Val( 2S) 0.95220 -0.40570 48 C 4 S Ryd( 3S) 0.00159 0.76058 49 C 4 S Ryd( 4S) 0.00008 3.79144 50 C 4 px Val( 2p) 0.89274 -0.33293 51 C 4 px Ryd( 3p) 0.00124 0.38492 52 C 4 py Val( 2p) 0.99148 -0.24982 53 C 4 py Ryd( 3p) 0.00563 0.70088 54 C 4 pz Val( 2p) 1.07425 -0.26272 55 C 4 pz Ryd( 3p) 0.00665 0.53547 56 C 4 dxy Ryd( 3d) 0.00081 1.69423 57 C 4 dxz Ryd( 3d) 0.00068 1.70626 58 C 4 dyz Ryd( 3d) 0.00123 2.34514 59 C 4 dx2y2 Ryd( 3d) 0.00063 2.12552 60 C 4 dz2 Ryd( 3d) 0.00062 2.24171 61 C 5 S Cor( 1S) 1.99912 -10.26444 62 C 5 S Val( 2S) 0.98866 -0.39724 63 C 5 S Ryd( 3S) 0.00068 0.97783 64 C 5 S Ryd( 4S) 0.00002 3.85859 65 C 5 px Val( 2p) 0.95415 -0.31078 66 C 5 px Ryd( 3p) 0.00024 0.42472 67 C 5 py Val( 2p) 1.19948 -0.26452 68 C 5 py Ryd( 3p) 0.00507 0.82210 69 C 5 pz Val( 2p) 1.08631 -0.25538 70 C 5 pz Ryd( 3p) 0.00477 0.60323 71 C 5 dxy Ryd( 3d) 0.00046 1.69916 72 C 5 dxz Ryd( 3d) 0.00040 1.72394 73 C 5 dyz Ryd( 3d) 0.00052 2.32711 74 C 5 dx2y2 Ryd( 3d) 0.00052 2.17771 75 C 5 dz2 Ryd( 3d) 0.00063 2.25329 76 H 6 S Val( 1S) 0.70718 -0.06361 77 H 6 S Ryd( 2S) 0.00057 0.39412 78 H 6 px Ryd( 2p) 0.00006 2.04419 79 H 6 py Ryd( 2p) 0.00005 2.34666 80 H 6 pz Ryd( 2p) 0.00044 2.84069 81 H 7 S Val( 1S) 0.70179 -0.06342 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 2.72983 85 H 7 pz Ryd( 2p) 0.00014 2.45240 86 H 8 S Val( 1S) 0.71397 -0.09384 87 H 8 S Ryd( 2S) 0.00053 0.36562 88 H 8 px Ryd( 2p) 0.00008 2.02041 89 H 8 py Ryd( 2p) 0.00034 2.67545 90 H 8 pz Ryd( 2p) 0.00015 2.46344 91 H 9 S Val( 1S) 0.51475 -0.05939 92 H 9 S Ryd( 2S) 0.00143 0.36258 93 H 9 px Ryd( 2p) 0.00027 2.02720 94 H 9 py Ryd( 2p) 0.00013 2.31334 95 H 9 pz Ryd( 2p) 0.00062 2.82970 96 H 10 S Val( 1S) 0.71397 -0.09384 97 H 10 S Ryd( 2S) 0.00053 0.36562 98 H 10 px Ryd( 2p) 0.00008 2.02041 99 H 10 py Ryd( 2p) 0.00034 2.67545 100 H 10 pz Ryd( 2p) 0.00015 2.46344 101 H 11 S Val( 1S) 0.70179 -0.06342 102 H 11 S Ryd( 2S) 0.00048 0.39263 103 H 11 px Ryd( 2p) 0.00008 2.04666 104 H 11 py Ryd( 2p) 0.00033 2.72983 105 H 11 pz Ryd( 2p) 0.00014 2.45240 106 N 12 S Cor( 1S) 1.99937 -14.46170 107 N 12 S Val( 2S) 1.25146 -0.77662 108 N 12 S Ryd( 3S) 0.00022 1.20569 109 N 12 S Ryd( 4S) 0.00002 3.75695 110 N 12 px Val( 2p) 1.45190 -0.48744 111 N 12 px Ryd( 3p) 0.00050 0.55153 112 N 12 py Val( 2p) 1.31862 -0.48422 113 N 12 py Ryd( 3p) 0.00179 0.84381 114 N 12 pz Val( 2p) 1.44558 -0.49499 115 N 12 pz Ryd( 3p) 0.00381 1.17309 116 N 12 dxy Ryd( 3d) 0.00089 1.70896 117 N 12 dxz Ryd( 3d) 0.00030 1.64976 118 N 12 dyz Ryd( 3d) 0.00052 2.31728 119 N 12 dx2y2 Ryd( 3d) 0.00052 2.23639 120 N 12 dz2 Ryd( 3d) 0.00071 2.34492 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.12241 1.99913 4.10941 0.01386 6.12241 C 2 -0.24104 1.99912 4.22860 0.01331 6.24104 C 3 0.07099 1.99918 3.91067 0.01916 5.92901 C 4 0.07099 1.99918 3.91067 0.01916 5.92901 C 5 -0.24104 1.99912 4.22860 0.01331 6.24104 H 6 0.29170 0.00000 0.70718 0.00113 0.70830 H 7 0.29718 0.00000 0.70179 0.00103 0.70282 H 8 0.28493 0.00000 0.71397 0.00110 0.71507 H 9 0.48279 0.00000 0.51475 0.00246 0.51721 H 10 0.28493 0.00000 0.71397 0.00110 0.71507 H 11 0.29718 0.00000 0.70179 0.00103 0.70282 N 12 -0.47622 1.99937 5.46756 0.00929 7.47622 ======================================================================= * 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( 0.99)2p( 3.12)3p( 0.01) C 2 [core]2S( 0.99)2p( 3.24)3p( 0.01) C 3 [core]2S( 0.95)2p( 2.96)3p( 0.01) C 4 [core]2S( 0.95)2p( 2.96)3p( 0.01) C 5 [core]2S( 0.99)2p( 3.24)3p( 0.01) H 6 1S( 0.71) H 7 1S( 0.70) H 8 1S( 0.71) H 9 1S( 0.51) H 10 1S( 0.71) H 11 1S( 0.70) 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 39.15208 2.84792 6 12 0 3 3 3 0.47 2(2) 1.90 39.15208 2.84792 6 12 0 3 3 3 0.47 3(1) 1.80 39.52443 2.47557 6 13 0 2 2 3 0.47 4(2) 1.80 39.52443 2.47557 6 13 0 2 2 3 0.47 5(1) 1.70 39.52443 2.47557 6 13 0 2 2 3 0.47 6(2) 1.70 39.52443 2.47557 6 13 0 2 2 3 0.47 7(1) 1.60 40.18411 1.81589 6 14 0 1 1 3 0.47 8(2) 1.60 40.47144 1.52856 6 14 0 1 1 3 0.41 9(3) 1.60 40.47144 1.52856 6 14 0 1 1 3 0.41 10(1) 1.50 39.76600 2.23400 6 15 0 0 1 5 0.74 11(2) 1.50 40.77814 1.22186 6 15 0 0 0 3 0.47 12(3) 1.50 39.76600 2.23400 6 15 0 0 1 5 0.74 13(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 28.78302 ( 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. (1.98249) BD ( 1) C 1 - C 2 ( 49.74%) 0.7053* C 1 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 0.3935 -0.0234 0.0000 0.0000 0.0169 -0.0127 0.0005 ( 50.26%) 0.7089* C 2 s( 34.73%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5893 -0.0066 0.0009 0.0000 0.0000 -0.6898 0.0068 -0.4185 -0.0371 0.0000 0.0000 0.0122 -0.0159 -0.0045 2. (1.98249) BD ( 1) C 1 - C 5 ( 49.74%) 0.7053* C 1 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 0.3935 -0.0234 0.0000 0.0000 -0.0169 -0.0127 0.0005 ( 50.26%) 0.7089* C 5 s( 34.73%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5893 -0.0066 0.0009 0.0000 0.0000 0.6898 -0.0068 -0.4185 -0.0371 0.0000 0.0000 -0.0122 -0.0159 -0.0045 3. (1.54877) BD ( 2) C 1 - C 5 ( 45.73%) 0.6762* C 1 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 ( 54.27%) 0.7367* C 5 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 4. (1.98141) BD ( 1) C 1 - H 6 ( 64.64%) 0.8040* C 1 s( 31.07%)p 2.22( 68.89%)d 0.00( 0.03%) 0.0003 -0.5573 -0.0131 0.0007 0.0000 0.0000 0.0000 0.0000 0.8298 -0.0198 0.0000 0.0000 0.0000 0.0011 -0.0183 ( 35.36%) 0.5947* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0000 0.0000 -0.0242 5. (1.98297) BD ( 1) C 2 - C 3 ( 49.58%) 0.7042* C 2 s( 33.47%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5784 -0.0119 -0.0002 0.0000 0.0000 -0.0008 0.0320 0.8145 0.0194 0.0000 0.0000 -0.0047 -0.0014 0.0215 ( 50.42%) 0.7100* C 3 s( 38.49%)p 1.60( 61.47%)d 0.00( 0.04%) -0.0001 0.6204 -0.0023 0.0030 0.0000 0.0000 0.0141 0.0331 -0.7832 -0.0046 0.0000 0.0000 0.0053 0.0002 0.0193 6. (1.61442) BD ( 2) C 2 - C 3 ( 52.23%) 0.7227* 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 -0.0068 0.0000 0.0000 0.0000 0.0000 -0.0159 0.0191 0.0000 0.0000 0.0000 ( 47.77%) 0.6912* C 3 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 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 -0.3988 0.0072 0.0000 0.0000 -0.0109 -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. (1.98154) BD ( 1) C 3 - H 8 ( 64.26%) 0.8016* C 3 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 0.4693 -0.0193 0.0000 0.0000 0.0164 -0.0089 0.0030 ( 35.74%) 0.5978* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0000 -0.0209 -0.0128 9. (1.98861) BD ( 1) C 3 - N 12 ( 36.68%) 0.6057* C 3 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0335 -0.0013 0.0000 0.0000 -0.7416 -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 10. (1.98297) BD ( 1) C 4 - C 5 ( 50.42%) 0.7100* C 4 s( 38.49%)p 1.60( 61.47%)d 0.00( 0.04%) 0.0001 -0.6204 0.0023 -0.0030 0.0000 0.0000 0.0141 0.0331 0.7832 0.0046 0.0000 0.0000 0.0053 -0.0002 -0.0193 ( 49.58%) 0.7042* C 5 s( 33.47%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 -0.5784 0.0119 0.0002 0.0000 0.0000 -0.0008 0.0320 -0.8145 -0.0194 0.0000 0.0000 -0.0047 0.0014 -0.0215 11. (1.98154) BD ( 1) C 4 - H 10 ( 64.26%) 0.8016* C 4 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 -0.4693 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 12. (1.98861) BD ( 1) C 4 - N 12 ( 36.68%) 0.6057* C 4 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0335 -0.0013 0.0000 0.0000 0.7416 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 13. (1.82445) BD ( 2) C 4 - N 12 ( 28.55%) 0.5343* C 4 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 ( 71.45%) 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 14. (1.97822) BD ( 1) C 5 - H 11 ( 64.83%) 0.8052* C 5 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 0.3988 -0.0072 0.0000 0.0000 -0.0109 0.0129 0.0024 ( 35.17%) 0.5930* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 0.0000 -0.0208 -0.0116 15. (1.98630) BD ( 1) H 9 - N 12 ( 25.41%) 0.5041* H 9 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( 73.16%)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. (1.99914) CR ( 1) C 1 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 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. (1.99918) CR ( 1) C 3 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 19. (1.99918) CR ( 1) C 4 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 20. (1.99913) CR ( 1) C 5 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 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. (0.00524) RY*( 1) C 1 s( 1.27%)p72.36( 91.68%)d 5.57( 7.06%) 0.0000 -0.0145 0.1098 0.0199 0.0000 0.0000 0.0000 0.0000 -0.0361 -0.9568 0.0000 0.0000 0.0000 -0.1073 -0.2430 23. (0.00270) RY*( 2) C 1 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 24. (0.00055) RY*( 3) C 1 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 25. (0.00015) RY*( 4) C 1 s( 91.71%)p 0.00( 0.24%)d 0.09( 8.05%) 0.0000 0.0053 0.9531 0.0931 0.0000 0.0000 0.0000 0.0000 0.0228 0.0434 0.0000 0.0000 0.0000 0.2340 0.1605 26. (0.00010) RY*( 5) C 1 s( 0.00%)p 1.00( 78.72%)d 0.27( 21.28%) 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.20%)d82.29( 98.80%) 28. (0.00005) RY*( 7) C 1 s( 55.87%)p 0.02( 1.03%)d 0.77( 43.10%) 29. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 21.31%)d 3.69( 78.69%) 30. (0.00001) RY*( 9) C 1 s( 49.51%)p 0.02( 1.12%)d 1.00( 49.37%) 31. (0.00001) RY*(10) C 1 s( 1.68%)p 3.54( 5.96%)d54.91( 92.36%) 32. (0.00470) RY*( 1) C 2 s( 0.82%)p99.99( 93.00%)d 7.56( 6.18%) 0.0000 -0.0121 0.0895 0.0030 0.0000 0.0000 0.0329 0.7789 -0.0091 -0.5676 0.0000 0.0000 0.1934 0.0942 0.1247 33. (0.00237) RY*( 2) C 2 s( 0.07%)p99.99( 99.16%)d10.34( 0.77%) 0.0000 -0.0020 0.0203 -0.0180 0.0000 0.0000 -0.0137 0.5861 -0.0387 0.8040 0.0000 0.0000 0.0491 -0.0427 -0.0586 34. (0.00036) RY*( 3) C 2 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 0.0000 0.0000 0.0000 0.0000 -0.0065 0.0809 0.0000 0.0000 0.0000 0.0000 0.5552 0.8278 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 0.0688 0.0000 0.0000 -0.0134 -0.0385 0.0216 -0.0231 0.0000 0.0000 -0.0446 -0.1821 -0.3186 36. (0.00020) RY*( 5) C 2 s( 0.00%)p 1.00( 84.50%)d 0.18( 15.50%) 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9193 0.0000 0.0000 0.0000 0.0000 -0.3626 0.1533 0.0000 0.0000 0.0000 37. (0.00007) RY*( 6) C 2 s( 12.03%)p 0.14( 1.66%)d 7.18( 86.31%) 38. (0.00004) RY*( 7) C 2 s( 36.10%)p 0.03( 1.20%)d 1.74( 62.70%) 39. (0.00001) RY*( 8) C 2 s( 1.65%)p 2.59( 4.28%)d56.89( 94.07%) 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( 63.28%)p 0.01( 0.53%)d 0.57( 36.19%) 42. (0.00574) RY*( 1) C 3 s( 0.04%)p99.99( 91.67%)d99.99( 8.29%) 0.0000 -0.0087 0.0181 0.0048 0.0000 0.0000 0.0406 0.5974 0.0159 0.7469 0.0000 0.0000 -0.2477 0.0835 0.1205 43. (0.00270) RY*( 2) C 3 s( 0.88%)p99.99( 97.05%)d 2.33( 2.06%) 0.0000 0.0152 0.0919 -0.0129 0.0000 0.0000 -0.0408 0.7522 0.0440 -0.6333 0.0000 0.0000 -0.1246 0.0100 -0.0707 44. (0.00186) RY*( 3) C 3 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 0.4984 0.0000 0.0000 0.0000 45. (0.00044) RY*( 4) C 3 s( 86.29%)p 0.01( 0.53%)d 0.15( 13.18%) 0.0000 0.0091 0.9284 0.0301 0.0000 0.0000 -0.0431 -0.0073 0.0077 0.0580 0.0000 0.0000 0.3166 0.1479 0.0985 46. (0.00038) RY*( 5) C 3 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 -0.1230 0.7772 0.0000 0.0000 0.0000 47. (0.00020) RY*( 6) C 3 s( 9.11%)p 0.17( 1.53%)d 9.81( 89.36%) 0.0000 -0.0014 0.2761 0.1218 0.0000 0.0000 0.0186 -0.0754 -0.0252 0.0930 0.0000 0.0000 -0.3879 -0.4873 -0.7111 48. (0.00007) RY*( 7) C 3 s( 79.28%)p 0.02( 1.30%)d 0.24( 19.42%) 49. (0.00001) RY*( 8) C 3 s( 23.30%)p 0.26( 6.08%)d 3.03( 70.61%) 50. (0.00001) RY*( 9) C 3 s( 1.03%)p 2.04( 2.10%)d94.07( 96.87%) 51. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 52. (0.00574) RY*( 1) C 4 s( 0.04%)p99.99( 91.67%)d99.99( 8.29%) 0.0000 -0.0087 0.0181 0.0048 0.0000 0.0000 -0.0406 -0.5974 0.0159 0.7469 0.0000 0.0000 0.2477 0.0835 0.1205 53. (0.00295) RY*( 2) C 4 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 54. (0.00270) RY*( 3) C 4 s( 0.88%)p99.99( 97.05%)d 2.33( 2.06%) 0.0000 0.0152 0.0919 -0.0129 0.0000 0.0000 0.0408 -0.7522 0.0440 -0.6333 0.0000 0.0000 0.1246 0.0100 -0.0707 55. (0.00044) RY*( 4) C 4 s( 86.29%)p 0.01( 0.53%)d 0.15( 13.18%) 0.0000 0.0091 0.9284 0.0301 0.0000 0.0000 0.0431 0.0073 0.0077 0.0580 0.0000 0.0000 -0.3166 0.1479 0.0985 56. (0.00036) RY*( 5) C 4 s( 0.00%)p 1.00( 37.86%)d 1.64( 62.14%) 0.0000 0.0000 0.0000 0.0000 -0.0047 -0.6153 0.0000 0.0000 0.0000 0.0000 0.1239 0.7785 0.0000 0.0000 0.0000 57. (0.00020) RY*( 6) C 4 s( 9.11%)p 0.17( 1.53%)d 9.81( 89.36%) 0.0000 -0.0014 0.2761 0.1218 0.0000 0.0000 -0.0186 0.0754 -0.0252 0.0930 0.0000 0.0000 0.3879 -0.4873 -0.7111 58. (0.00007) RY*( 7) C 4 s( 79.28%)p 0.02( 1.30%)d 0.24( 19.42%) 59. (0.00001) RY*( 8) C 4 s( 23.30%)p 0.26( 6.08%)d 3.03( 70.61%) 60. (0.00001) RY*( 9) C 4 s( 1.03%)p 2.04( 2.10%)d94.07( 96.87%) 61. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 62. (0.00470) RY*( 1) C 5 s( 0.82%)p99.99( 93.00%)d 7.56( 6.18%) 0.0000 -0.0121 0.0895 0.0030 0.0000 0.0000 -0.0329 -0.7789 -0.0091 -0.5676 0.0000 0.0000 -0.1934 0.0942 0.1247 63. (0.00237) RY*( 2) C 5 s( 0.07%)p99.99( 99.16%)d10.34( 0.77%) 0.0000 -0.0020 0.0203 -0.0180 0.0000 0.0000 0.0137 -0.5861 -0.0387 0.8040 0.0000 0.0000 -0.0491 -0.0427 -0.0586 64. (0.00036) RY*( 3) C 5 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 0.0000 0.0000 0.0000 0.0000 0.0064 -0.0328 0.0000 0.0000 0.0000 0.0000 -0.5953 0.8028 0.0000 0.0000 0.0000 65. (0.00023) RY*( 4) C 5 s( 86.07%)p 0.00( 0.27%)d 0.16( 13.67%) 0.0000 0.0025 0.9252 0.0688 0.0000 0.0000 0.0134 0.0385 0.0216 -0.0231 0.0000 0.0000 0.0446 -0.1821 -0.3186 66. (0.00019) RY*( 5) C 5 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 0.2916 0.2540 0.0000 0.0000 0.0000 67. (0.00007) RY*( 6) C 5 s( 12.03%)p 0.14( 1.66%)d 7.18( 86.31%) 68. (0.00004) RY*( 7) C 5 s( 36.10%)p 0.03( 1.20%)d 1.74( 62.70%) 69. (0.00001) RY*( 8) C 5 s( 10.06%)p 0.47( 4.76%)d 8.46( 85.17%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 14.90%)d 5.71( 85.10%) 71. (0.00001) RY*(10) C 5 s( 54.87%)p 0.00( 0.04%)d 0.82( 45.08%) 72. (0.00058) RY*( 1) H 6 s( 99.90%)p 0.00( 0.10%) -0.0010 0.9995 0.0000 0.0000 -0.0311 73. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 75. (0.00001) RY*( 4) H 6 s( 0.16%)p99.99( 99.84%) 76. (0.00048) RY*( 1) H 7 s( 99.93%)p 0.00( 0.07%) -0.0011 0.9996 0.0000 0.0062 -0.0266 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. (0.00053) RY*( 1) H 8 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 0.0000 0.0682 0.0251 81. (0.00008) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 82. (0.00003) RY*( 3) H 8 s( 0.06%)p99.99( 99.94%) 83. (0.00001) RY*( 4) H 8 s( 0.53%)p99.99( 99.47%) 84. (0.00145) RY*( 1) H 9 s(100.00%)p 0.00( 0.00%) 0.0066 1.0000 0.0000 0.0000 0.0058 85. (0.00027) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 86. (0.00013) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 87. (0.00001) RY*( 4) H 9 s( 0.12%)p99.99( 99.88%) 88. (0.00053) RY*( 1) H 10 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 0.0000 -0.0682 0.0251 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. (0.00048) RY*( 1) H 11 s( 99.93%)p 0.00( 0.07%) -0.0011 0.9996 0.0000 -0.0062 -0.0266 93. (0.00008) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 94. (0.00005) RY*( 3) H 11 s( 0.05%)p99.99( 99.95%) 95. (0.00001) RY*( 4) H 11 s( 0.08%)p99.99( 99.92%) 96. (0.00346) RY*( 1) N 12 s( 0.37%)p99.99( 86.65%)d35.01( 12.97%) 0.0000 0.0163 0.0581 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( 82.82%)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 0.0788 -0.4070 0.0000 0.0000 0.0000 100. (0.00015) RY*( 5) N 12 s( 74.78%)p 0.02( 1.50%)d 0.32( 23.72%) 0.0000 0.0073 0.8455 0.1810 0.0000 0.0000 0.0000 0.0000 -0.0072 0.1224 0.0000 0.0000 0.0000 0.4867 -0.0171 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( 53.22%)p 0.06( 3.28%)d 0.82( 43.50%) 103. (0.00001) RY*( 8) N 12 s( 5.99%)p 1.30( 7.76%)d14.40( 86.25%) 104. (0.00000) RY*( 9) N 12 s( 0.00%)p 1.00( 16.68%)d 4.99( 83.32%) 105. (0.00000) RY*(10) N 12 s( 65.70%)p 0.01( 0.80%)d 0.51( 33.50%) 106. (0.01389) BD*( 1) C 1 - C 2 ( 50.26%) 0.7089* C 1 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 0.3935 -0.0234 0.0000 0.0000 0.0169 -0.0127 0.0005 ( 49.74%) -0.7053* C 2 s( 34.73%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5893 -0.0066 0.0009 0.0000 0.0000 -0.6898 0.0068 -0.4185 -0.0371 0.0000 0.0000 0.0122 -0.0159 -0.0045 107. (0.01389) BD*( 1) C 1 - C 5 ( 50.26%) 0.7089* C 1 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 0.3935 -0.0234 0.0000 0.0000 -0.0169 -0.0127 0.0005 ( 49.74%) -0.7053* C 5 s( 34.73%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5893 -0.0066 0.0009 0.0000 0.0000 0.6898 -0.0068 -0.4185 -0.0371 0.0000 0.0000 -0.0122 -0.0159 -0.0045 108. (0.24958) BD*( 2) C 1 - C 5 ( 54.27%) 0.7367* C 1 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 ( 45.73%) -0.6762* C 5 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 109. (0.01065) BD*( 1) C 1 - H 6 ( 35.36%) 0.5947* C 1 s( 31.07%)p 2.22( 68.89%)d 0.00( 0.03%) -0.0003 0.5573 0.0131 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.8298 0.0198 0.0000 0.0000 0.0000 -0.0011 0.0183 ( 64.64%) -0.8040* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0000 0.0000 0.0242 110. (0.01345) BD*( 1) C 2 - C 3 ( 50.42%) 0.7100* C 2 s( 33.47%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5784 -0.0119 -0.0002 0.0000 0.0000 -0.0008 0.0320 0.8145 0.0194 0.0000 0.0000 -0.0047 -0.0014 0.0215 ( 49.58%) -0.7042* C 3 s( 38.49%)p 1.60( 61.47%)d 0.00( 0.04%) -0.0001 0.6204 -0.0023 0.0030 0.0000 0.0000 0.0141 0.0331 -0.7832 -0.0046 0.0000 0.0000 0.0053 0.0002 0.0193 111. (0.23350) BD*( 2) C 2 - C 3 ( 47.77%) 0.6912* 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 0.0068 0.0000 0.0000 0.0000 0.0000 0.0159 -0.0191 0.0000 0.0000 0.0000 ( 52.23%) -0.7227* C 3 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 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 0.3988 -0.0072 0.0000 0.0000 0.0109 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. (0.00961) BD*( 1) C 3 - H 8 ( 35.74%) 0.5978* C 3 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 -0.4693 0.0193 0.0000 0.0000 -0.0164 0.0089 -0.0030 ( 64.26%) -0.8016* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0000 0.0209 0.0128 114. (0.01982) BD*( 1) C 3 - N 12 ( 63.32%) 0.7957* C 3 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0335 -0.0013 0.0000 0.0000 -0.7416 -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 115. (0.01345) BD*( 1) C 4 - C 5 ( 49.58%) 0.7042* C 4 s( 38.49%)p 1.60( 61.47%)d 0.00( 0.04%) -0.0001 0.6204 -0.0023 0.0030 0.0000 0.0000 -0.0141 -0.0331 -0.7832 -0.0046 0.0000 0.0000 -0.0053 0.0002 0.0193 ( 50.42%) -0.7100* C 5 s( 33.47%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5784 -0.0119 -0.0002 0.0000 0.0000 0.0008 -0.0320 0.8145 0.0194 0.0000 0.0000 0.0047 -0.0014 0.0215 116. (0.00961) BD*( 1) C 4 - H 10 ( 35.74%) 0.5978* C 4 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 0.4693 -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 117. (0.01982) BD*( 1) C 4 - N 12 ( 63.32%) 0.7957* C 4 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0335 -0.0013 0.0000 0.0000 0.7416 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 118. (0.51971) BD*( 2) C 4 - N 12 ( 71.45%) 0.8453* C 4 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 ( 28.55%) -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 119. (0.00994) BD*( 1) C 5 - H 11 ( 35.17%) 0.5930* C 5 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 -0.3988 0.0072 0.0000 0.0000 0.0109 -0.0129 -0.0024 ( 64.83%) -0.8052* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 0.0000 0.0208 0.0116 120. (0.01424) BD*( 1) H 9 - N 12 ( 74.59%) 0.8637* H 9 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( 73.16%)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 60.0 90.0 63.3 90.0 3.3 123.7 270.0 3.7 2. BD ( 1) C 1 - C 5 60.0 270.0 63.3 270.0 3.3 123.7 90.0 3.7 3. BD ( 2) C 1 - C 5 60.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 5. BD ( 1) C 2 - C 3 0.9 270.0 2.1 90.0 3.0 176.6 90.0 2.5 6. BD ( 2) C 2 - C 3 0.9 270.0 90.0 0.0 90.0 90.0 0.0 90.0 9. BD ( 1) C 3 - N 12 61.7 270.0 59.1 270.0 2.6 115.7 90.0 2.6 10. BD ( 1) C 4 - C 5 179.1 270.0 176.6 270.0 2.5 2.1 270.0 3.0 12. BD ( 1) C 4 - N 12 61.7 90.0 59.1 90.0 2.6 115.7 270.0 2.6 13. BD ( 2) C 4 - N 12 61.7 90.0 90.0 0.0 90.0 90.0 0.0 90.0 108. BD*( 2) C 1 - C 5 60.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 111. BD*( 2) C 2 - C 3 0.9 270.0 90.0 0.0 90.0 90.0 0.0 90.0 118. BD*( 2) C 4 - N 12 61.7 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 / 43. RY*( 2) C 3 1.68 1.35 0.043 1. BD ( 1) C 1 - C 2 / 62. RY*( 1) C 5 0.99 1.97 0.040 1. BD ( 1) C 1 - C 2 / 63. RY*( 2) C 5 1.11 1.42 0.036 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - C 5 1.68 1.27 0.041 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 6 0.95 1.21 0.030 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 1.78 1.27 0.043 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 7 1.21 1.21 0.034 1. BD ( 1) C 1 - C 2 /113. BD*( 1) C 3 - H 8 2.49 1.19 0.049 1. BD ( 1) C 1 - C 2 /119. BD*( 1) C 5 - H 11 2.18 1.21 0.046 2. BD ( 1) C 1 - C 5 / 32. RY*( 1) C 2 0.99 1.97 0.040 2. BD ( 1) C 1 - C 5 / 33. RY*( 2) C 2 1.11 1.42 0.036 2. BD ( 1) C 1 - C 5 / 54. RY*( 3) C 4 1.68 1.35 0.043 2. BD ( 1) C 1 - C 5 /106. BD*( 1) C 1 - C 2 1.68 1.27 0.041 2. BD ( 1) C 1 - C 5 /109. BD*( 1) C 1 - H 6 0.95 1.21 0.030 2. BD ( 1) C 1 - C 5 /112. BD*( 1) C 2 - H 7 2.18 1.21 0.046 2. BD ( 1) C 1 - C 5 /115. BD*( 1) C 4 - C 5 1.78 1.27 0.043 2. BD ( 1) C 1 - C 5 /116. BD*( 1) C 4 - H 10 2.49 1.19 0.049 2. BD ( 1) C 1 - C 5 /119. BD*( 1) C 5 - H 11 1.21 1.21 0.034 3. BD ( 2) C 1 - C 5 / 36. RY*( 5) C 2 1.07 1.04 0.034 3. BD ( 2) C 1 - C 5 / 56. RY*( 5) C 4 1.49 1.64 0.050 3. BD ( 2) C 1 - C 5 /111. BD*( 2) C 2 - C 3 16.09 0.27 0.062 3. BD ( 2) C 1 - C 5 /118. BD*( 2) C 4 - N 12 47.07 0.20 0.089 4. BD ( 1) C 1 - H 6 / 32. RY*( 1) C 2 1.09 1.79 0.039 4. BD ( 1) C 1 - H 6 / 62. RY*( 1) C 5 1.09 1.79 0.039 4. BD ( 1) C 1 - H 6 /106. BD*( 1) C 1 - C 2 0.75 1.08 0.026 4. BD ( 1) C 1 - H 6 /107. BD*( 1) C 1 - C 5 0.75 1.08 0.026 4. BD ( 1) C 1 - H 6 /110. BD*( 1) C 2 - C 3 3.73 1.09 0.057 4. BD ( 1) C 1 - H 6 /115. BD*( 1) C 4 - C 5 3.73 1.09 0.057 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.84 2.01 0.037 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.43 1.44 0.041 5. BD ( 1) C 2 - C 3 / 96. RY*( 1) N 12 0.66 2.36 0.035 5. BD ( 1) C 2 - C 3 / 97. RY*( 2) N 12 1.06 1.94 0.041 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 1.83 1.29 0.043 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 6 2.01 1.24 0.045 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 1.02 1.24 0.032 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - H 8 1.27 1.21 0.035 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - N 12 0.80 1.20 0.028 5. BD ( 1) C 2 - C 3 /120. BD*( 1) H 9 - N 12 2.65 1.17 0.050 6. BD ( 2) C 2 - C 3 / 26. RY*( 5) C 1 1.11 1.12 0.035 6. BD ( 2) C 2 - C 3 / 99. RY*( 4) N 12 1.21 1.17 0.037 6. BD ( 2) C 2 - C 3 /108. BD*( 2) C 1 - C 5 20.71 0.30 0.073 6. BD ( 2) C 2 - C 3 /111. BD*( 2) C 2 - C 3 1.31 0.29 0.018 6. BD ( 2) C 2 - C 3 /118. BD*( 2) C 4 - N 12 15.42 0.22 0.054 7. BD ( 1) C 2 - H 7 / 22. RY*( 1) C 1 1.17 1.80 0.041 7. BD ( 1) C 2 - H 7 / 42. RY*( 1) C 3 1.00 1.67 0.037 7. BD ( 1) C 2 - H 7 /106. BD*( 1) C 1 - C 2 0.97 1.08 0.029 7. BD ( 1) C 2 - H 7 /107. BD*( 1) C 1 - C 5 3.46 1.08 0.055 7. BD ( 1) C 2 - H 7 /110. BD*( 1) C 2 - C 3 0.87 1.09 0.027 7. BD ( 1) C 2 - H 7 /114. BD*( 1) C 3 - N 12 4.91 0.99 0.062 8. BD ( 1) C 3 - H 8 / 32. RY*( 1) C 2 1.30 1.82 0.044 8. BD ( 1) C 3 - H 8 / 96. RY*( 1) N 12 0.96 2.18 0.041 8. BD ( 1) C 3 - H 8 /106. BD*( 1) C 1 - C 2 3.31 1.12 0.054 8. BD ( 1) C 3 - H 8 /110. BD*( 1) C 2 - C 3 1.18 1.12 0.032 8. BD ( 1) C 3 - H 8 /117. BD*( 1) C 4 - N 12 5.21 1.02 0.065 9. BD ( 1) C 3 - N 12 / 33. RY*( 2) C 2 1.33 1.58 0.041 9. BD ( 1) C 3 - N 12 / 52. RY*( 1) C 4 2.00 2.02 0.057 9. BD ( 1) C 3 - N 12 / 54. RY*( 3) C 4 0.97 1.51 0.034 9. BD ( 1) C 3 - N 12 /110. BD*( 1) C 2 - C 3 0.89 1.43 0.032 9. BD ( 1) C 3 - N 12 /112. BD*( 1) C 2 - H 7 1.47 1.38 0.040 9. BD ( 1) C 3 - N 12 /116. BD*( 1) C 4 - H 10 1.30 1.35 0.037 9. BD ( 1) C 3 - N 12 /117. BD*( 1) C 4 - N 12 2.11 1.33 0.047 9. BD ( 1) C 3 - N 12 /120. BD*( 1) H 9 - N 12 0.74 1.31 0.028 10. BD ( 1) C 4 - C 5 / 22. RY*( 1) C 1 0.84 2.01 0.037 10. BD ( 1) C 4 - C 5 / 23. RY*( 2) C 1 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 /107. BD*( 1) C 1 - C 5 1.83 1.29 0.043 10. BD ( 1) C 4 - C 5 /109. BD*( 1) C 1 - H 6 2.01 1.24 0.045 10. BD ( 1) C 4 - C 5 /116. BD*( 1) C 4 - H 10 1.27 1.21 0.035 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - N 12 0.80 1.20 0.028 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.02 1.24 0.032 10. BD ( 1) C 4 - C 5 /120. BD*( 1) H 9 - N 12 2.65 1.17 0.050 11. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.30 1.82 0.044 11. BD ( 1) C 4 - H 10 / 96. RY*( 1) N 12 0.96 2.18 0.041 11. BD ( 1) C 4 - H 10 /107. BD*( 1) C 1 - C 5 3.31 1.12 0.054 11. BD ( 1) C 4 - H 10 /114. BD*( 1) C 3 - N 12 5.21 1.02 0.065 11. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 1.18 1.12 0.032 12. BD ( 1) C 4 - N 12 / 42. RY*( 1) C 3 2.00 2.02 0.057 12. BD ( 1) C 4 - N 12 / 43. RY*( 2) C 3 0.97 1.51 0.034 12. BD ( 1) C 4 - N 12 / 63. RY*( 2) C 5 1.33 1.58 0.041 12. BD ( 1) C 4 - N 12 /113. BD*( 1) C 3 - H 8 1.30 1.35 0.037 12. BD ( 1) C 4 - N 12 /114. BD*( 1) C 3 - N 12 2.11 1.33 0.047 12. BD ( 1) C 4 - N 12 /115. BD*( 1) C 4 - C 5 0.89 1.43 0.032 12. BD ( 1) C 4 - N 12 /119. BD*( 1) C 5 - H 11 1.47 1.38 0.040 12. BD ( 1) C 4 - N 12 /120. BD*( 1) H 9 - N 12 0.74 1.31 0.028 13. BD ( 2) C 4 - N 12 / 44. RY*( 3) C 3 2.48 1.58 0.059 13. BD ( 2) C 4 - N 12 / 66. RY*( 5) C 5 0.72 1.15 0.027 13. BD ( 2) C 4 - N 12 /108. BD*( 2) C 1 - C 5 6.98 0.40 0.048 13. BD ( 2) C 4 - N 12 /111. BD*( 2) C 2 - C 3 20.53 0.39 0.081 14. BD ( 1) C 5 - H 11 / 22. RY*( 1) C 1 1.17 1.80 0.041 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.00 1.67 0.037 14. BD ( 1) C 5 - H 11 /106. BD*( 1) C 1 - C 2 3.46 1.08 0.055 14. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 5 0.97 1.08 0.029 14. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.87 1.09 0.027 14. BD ( 1) C 5 - H 11 /117. BD*( 1) C 4 - N 12 4.91 0.99 0.062 15. BD ( 1) H 9 - N 12 / 42. RY*( 1) C 3 1.25 1.85 0.043 15. BD ( 1) H 9 - N 12 / 52. RY*( 1) C 4 1.25 1.85 0.043 15. BD ( 1) H 9 - N 12 /110. BD*( 1) C 2 - C 3 2.95 1.26 0.054 15. BD ( 1) H 9 - 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 1.72 10.79 0.121 16. CR ( 1) C 1 / 63. RY*( 2) C 5 1.72 10.79 0.121 16. CR ( 1) C 1 / 72. RY*( 1) H 6 0.55 10.66 0.069 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.63 10.64 0.074 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 7 0.60 10.58 0.072 16. CR ( 1) C 1 /115. BD*( 1) C 4 - C 5 0.63 10.64 0.074 16. CR ( 1) C 1 /119. BD*( 1) C 5 - H 11 0.60 10.58 0.072 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.65 10.78 0.119 17. CR ( 1) C 2 / 42. RY*( 1) C 3 0.74 11.22 0.081 17. CR ( 1) C 2 / 43. RY*( 2) C 3 0.91 10.71 0.088 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 - C 5 0.65 10.63 0.075 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 6 0.54 10.57 0.067 17. CR ( 1) C 2 /113. BD*( 1) C 3 - H 8 0.71 10.55 0.078 17. CR ( 1) C 2 /114. BD*( 1) C 3 - N 12 0.53 10.53 0.067 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.54 10.84 0.115 18. CR ( 1) C 3 / 80. RY*( 1) H 8 0.57 10.69 0.069 18. CR ( 1) C 3 / 97. RY*( 2) N 12 0.60 11.34 0.074 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.65 10.69 0.075 18. CR ( 1) C 3 /110. BD*( 1) C 2 - C 3 0.63 10.69 0.073 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 7 0.52 10.63 0.067 18. CR ( 1) C 3 /117. BD*( 1) C 4 - N 12 1.33 10.59 0.106 18. CR ( 1) C 3 /120. BD*( 1) H 9 - N 12 0.69 10.57 0.077 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.54 10.84 0.115 19. CR ( 1) C 4 / 88. RY*( 1) H 10 0.57 10.69 0.069 19. CR ( 1) C 4 / 97. RY*( 2) N 12 0.60 11.34 0.074 19. CR ( 1) C 4 /107. BD*( 1) C 1 - C 5 0.65 10.69 0.075 19. CR ( 1) C 4 /114. BD*( 1) C 3 - N 12 1.33 10.59 0.106 19. CR ( 1) C 4 /115. BD*( 1) C 4 - C 5 0.63 10.69 0.073 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.52 10.63 0.067 19. CR ( 1) C 4 /120. BD*( 1) H 9 - N 12 0.69 10.57 0.077 20. CR ( 1) C 5 / 23. RY*( 2) C 1 1.65 10.78 0.119 20. CR ( 1) C 5 / 52. RY*( 1) C 4 0.74 11.22 0.081 20. CR ( 1) C 5 / 54. RY*( 3) C 4 0.91 10.71 0.088 20. CR ( 1) C 5 / 92. RY*( 1) H 11 0.56 10.65 0.069 20. CR ( 1) C 5 /106. BD*( 1) C 1 - C 2 0.65 10.63 0.075 20. CR ( 1) C 5 /109. BD*( 1) C 1 - H 6 0.54 10.57 0.067 20. CR ( 1) C 5 /116. BD*( 1) C 4 - H 10 0.71 10.55 0.078 20. CR ( 1) C 5 /117. BD*( 1) C 4 - N 12 0.53 10.53 0.067 21. CR ( 1) N 12 / 43. RY*( 2) C 3 2.41 14.91 0.169 21. CR ( 1) N 12 / 54. RY*( 3) C 4 2.41 14.91 0.169 108. BD*( 2) C 1 - C 5 / 26. RY*( 5) C 1 1.50 0.82 0.089 108. BD*( 2) C 1 - C 5 / 66. RY*( 5) C 5 1.45 0.75 0.083 111. BD*( 2) C 2 - C 3 / 36. RY*( 5) C 2 1.46 0.77 0.087 111. BD*( 2) C 2 - C 3 / 46. RY*( 5) C 3 1.10 1.37 0.101 118. BD*( 2) C 4 - N 12 / 53. RY*( 2) C 4 3.76 1.25 0.120 118. BD*( 2) C 4 - N 12 / 66. RY*( 5) C 5 0.90 0.83 0.048 118. BD*( 2) C 4 - N 12 / 98. RY*( 3) N 12 0.88 1.95 0.072 118. BD*( 2) C 4 - N 12 / 99. RY*( 4) N 12 1.49 0.95 0.066 118. BD*( 2) C 4 - N 12 /108. BD*( 2) C 1 - C 5 50.25 0.08 0.090 118. BD*( 2) C 4 - N 12 /111. BD*( 2) C 2 - C 3 31.24 0.07 0.068 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6N) 1. BD ( 1) C 1 - C 2 1.98249 -0.90378 113(v),119(v),110(g),43(v) 107(g),112(g),63(v),62(v) 109(g) 2. BD ( 1) C 1 - C 5 1.98249 -0.90378 116(v),112(v),115(g),54(v) 106(g),119(g),33(v),32(v) 109(g) 3. BD ( 2) C 1 - C 5 1.54877 -0.44891 118(v),111(v),56(v),36(v) 4. BD ( 1) C 1 - H 6 1.98141 -0.71806 110(v),115(v),32(v),62(v) 106(g),107(g) 5. BD ( 1) C 2 - C 3 1.98297 -0.92649 120(v),109(v),106(g),23(v) 113(g),97(v),112(g),22(v) 114(g),96(v) 6. BD ( 2) C 2 - C 3 1.61442 -0.46666 108(v),118(v),99(v),111(g) 26(v) 7. BD ( 1) C 2 - H 7 1.97822 -0.71855 114(v),107(v),22(v),42(v) 106(g),110(g) 8. BD ( 1) C 3 - H 8 1.98154 -0.75115 117(v),106(v),32(v),110(g) 96(v) 9. BD ( 1) C 3 - N 12 1.98861 -1.06561 117(g),52(v),112(v),33(v) 116(v),54(v),110(g),120(g) 10. BD ( 1) C 4 - C 5 1.98297 -0.92649 120(v),109(v),107(g),23(v) 116(g),97(v),119(g),22(v) 117(g),96(v) 11. BD ( 1) C 4 - H 10 1.98154 -0.75115 114(v),107(v),62(v),115(g) 96(v) 12. BD ( 1) C 4 - N 12 1.98861 -1.06561 114(g),42(v),119(v),63(v) 113(v),43(v),115(g),120(g) 13. BD ( 2) C 4 - N 12 1.82445 -0.56812 111(v),108(v),44(v),66(v) 14. BD ( 1) C 5 - H 11 1.97822 -0.71855 117(v),106(v),22(v),52(v) 107(g),115(g) 15. BD ( 1) H 9 - N 12 1.98630 -0.89230 110(v),115(v),42(v),52(v) 16. CR ( 1) C 1 1.99914 -10.27397 33(v),63(v),110(v),115(v) 112(v),119(v),72(v) 17. CR ( 1) C 2 1.99913 -10.26482 23(v),43(v),42(v),113(v) 107(v),76(v),109(v),114(v) 18. CR ( 1) C 3 1.99918 -10.32333 33(v),117(v),120(v),106(v) 110(g),97(v),80(v),112(v) 19. CR ( 1) C 4 1.99918 -10.32333 63(v),114(v),120(v),107(v) 115(g),97(v),88(v),119(v) 20. CR ( 1) C 5 1.99913 -10.26482 23(v),54(v),52(v),116(v) 106(v),92(v),109(v),117(v) 21. CR ( 1) N 12 1.99937 -14.46220 43(v),54(v) 22. RY*( 1) C 1 0.00524 1.08102 23. RY*( 2) C 1 0.00270 0.51746 24. RY*( 3) C 1 0.00055 1.72729 25. RY*( 4) C 1 0.00015 0.92235 26. RY*( 5) C 1 0.00010 0.65448 27. RY*( 6) C 1 0.00010 2.20842 28. RY*( 7) C 1 0.00005 3.28308 29. RY*( 8) C 1 0.00000 1.45122 30. RY*( 9) C 1 0.00001 2.81897 31. RY*( 10) C 1 0.00001 2.13007 32. RY*( 1) C 2 0.00470 1.06704 33. RY*( 2) C 2 0.00237 0.51525 34. RY*( 3) C 2 0.00036 1.72438 35. RY*( 4) C 2 0.00023 1.06871 36. RY*( 5) C 2 0.00020 0.58755 37. RY*( 6) C 2 0.00007 2.11826 38. RY*( 7) C 2 0.00004 2.91465 39. RY*( 8) C 2 0.00001 2.17011 40. RY*( 9) C 2 0.00000 1.53581 41. RY*( 10) C 2 0.00001 3.14678 42. RY*( 1) C 3 0.00574 0.95545 43. RY*( 2) C 3 0.00270 0.44757 44. RY*( 3) C 3 0.00186 1.01617 45. RY*( 4) C 3 0.00044 0.92556 46. RY*( 5) C 3 0.00038 1.19210 47. RY*( 6) C 3 0.00020 2.04845 48. RY*( 7) C 3 0.00007 3.61292 49. RY*( 8) C 3 0.00001 2.35676 50. RY*( 9) C 3 0.00001 2.12333 51. RY*( 10) C 3 0.00000 1.57810 52. RY*( 1) C 4 0.00574 0.95545 53. RY*( 2) C 4 0.00295 1.00696 54. RY*( 3) C 4 0.00270 0.44757 55. RY*( 4) C 4 0.00044 0.92556 56. RY*( 5) C 4 0.00036 1.19575 57. RY*( 6) C 4 0.00020 2.04845 58. RY*( 7) C 4 0.00007 3.61292 59. RY*( 8) C 4 0.00001 2.35676 60. RY*( 9) C 4 0.00001 2.12333 61. RY*( 10) C 4 0.00000 1.57810 62. RY*( 1) C 5 0.00470 1.06704 63. RY*( 2) C 5 0.00237 0.51525 64. RY*( 3) C 5 0.00036 1.73023 65. RY*( 4) C 5 0.00023 1.06871 66. RY*( 5) C 5 0.00019 0.58185 67. RY*( 6) C 5 0.00007 2.11826 68. RY*( 7) C 5 0.00004 2.91465 69. RY*( 8) C 5 0.00001 2.32006 70. RY*( 9) C 5 0.00000 1.53581 71. RY*( 10) C 5 0.00001 2.99683 72. RY*( 1) H 6 0.00058 0.38830 73. RY*( 2) H 6 0.00006 2.04419 74. RY*( 3) H 6 0.00005 2.34666 75. RY*( 4) H 6 0.00001 2.83992 76. RY*( 1) H 7 0.00048 0.38901 77. RY*( 2) H 7 0.00008 2.04666 78. RY*( 3) H 7 0.00005 2.33962 79. RY*( 4) H 7 0.00001 2.83979 80. RY*( 1) H 8 0.00053 0.36216 81. RY*( 2) H 8 0.00008 2.02041 82. RY*( 3) H 8 0.00003 2.43341 83. RY*( 4) H 8 0.00001 2.70225 84. RY*( 1) H 9 0.00145 0.36028 85. RY*( 2) H 9 0.00027 2.02720 86. RY*( 3) H 9 0.00013 2.31334 87. RY*( 4) H 9 0.00001 2.81652 88. RY*( 1) H 10 0.00053 0.36216 89. RY*( 2) H 10 0.00008 2.02041 90. RY*( 3) H 10 0.00003 2.43341 91. RY*( 4) H 10 0.00001 2.70225 92. RY*( 1) H 11 0.00048 0.38901 93. RY*( 2) H 11 0.00008 2.04666 94. RY*( 3) H 11 0.00005 2.33962 95. RY*( 4) H 11 0.00001 2.83979 96. RY*( 1) N 12 0.00346 1.43271 97. RY*( 2) N 12 0.00148 1.01366 98. RY*( 3) N 12 0.00098 1.70248 99. RY*( 4) N 12 0.00061 0.70224 100. RY*( 5) N 12 0.00015 1.27930 101. RY*( 6) N 12 0.00012 2.14163 102. RY*( 7) N 12 0.00003 2.60769 103. RY*( 8) N 12 0.00001 2.17032 104. RY*( 9) N 12 0.00000 1.50474 105. RY*( 10) N 12 0.00000 3.22440 106. BD*( 1) C 1 - C 2 0.01389 0.36483 107. BD*( 1) C 1 - C 5 0.01389 0.36483 108. BD*( 2) C 1 - C 5 0.24958 -0.16847 111(v),118(v),26(g),66(g) 109. BD*( 1) C 1 - H 6 0.01065 0.31018 110. BD*( 1) C 2 - C 3 0.01345 0.36727 111. BD*( 2) C 2 - C 3 0.23350 -0.17792 108(v),118(v),36(g),46(g) 112. BD*( 1) C 2 - H 7 0.00994 0.30953 113. BD*( 1) C 3 - H 8 0.00961 0.28659 114. BD*( 1) C 3 - N 12 0.01982 0.26867 115. BD*( 1) C 4 - C 5 0.01345 0.36727 116. BD*( 1) C 4 - H 10 0.00961 0.28659 117. BD*( 1) C 4 - N 12 0.01982 0.26867 118. BD*( 2) C 4 - N 12 0.51971 -0.24687 108(v),111(v),53(g),99(g) 66(v),98(g) 119. BD*( 1) C 5 - H 11 0.00994 0.30953 120. BD*( 1) H 9 - N 12 0.01424 0.24492 ------------------------------- 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-268|SP|RB3LYP|6-31G(d,p)|C5H6N1(1+)|AAC211| 13-Oct-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||py ridinium MOs||1,1|C,0,0.,0.,-1.4155483|C,0,0.,1.21170642,-0.71674214|C ,0,0.,1.19020642,0.66694399|C,0,0.,-1.19020642,0.66694399|C,0,0.,-1.21 170642,-0.71674214|H,0,0.,0.,-2.50075318|H,0,0.,2.16364784,-1.23425781 |H,0,0.,2.0794836,1.28548637|H,0,0.,0.,2.32594966|H,0,0.,-2.0794836,1. 28548637|H,0,0.,-2.16364784,-1.23425781|N,0,0.,0.,1.30903057||Version= EM64W-G09RevD.01|State=1-A1|HF=-248.668074|RMSD=2.598e-009|Dipole=0.,0 .,0.7367847|Quadrupole=-8.3075143,2.7551553,5.552359,0.,0.,0.|PG=C02V [C2(H1C1N1H1),SGV(C4H4)]||@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 17:31:16 2013.