Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2472. 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=\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\Pyridinium_NBO_631G_SYMM.c hk 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_OPT_SYMM ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.2117 -0.71674 C 0. 0. -1.41555 C 0. -1.2117 -0.71674 C 0. -1.1902 0.66695 C 0. 1.1902 0.66695 H 0. 2.16363 -1.23427 H 0. 0. -2.50076 H 0. -2.16363 -1.23427 H 0. -2.07948 1.28548 H 0. 0. 2.32596 H 0. 2.07948 1.28548 N 0. 0. 1.30904 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.211696 -0.716745 2 6 0 0.000000 0.000000 -1.415546 3 6 0 0.000000 -1.211696 -0.716745 4 6 0 0.000000 -1.190200 0.666945 5 6 0 0.000000 1.190200 0.666945 6 1 0 0.000000 2.163632 -1.234269 7 1 0 0.000000 0.000000 -2.500755 8 1 0 0.000000 -2.163632 -1.234269 9 1 0 0.000000 -2.079482 1.285476 10 1 0 0.000000 0.000000 2.325957 11 1 0 0.000000 2.079482 1.285476 12 7 0 0.000000 0.000000 1.309037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398760 0.000000 3 C 2.423392 1.398760 0.000000 4 C 2.771949 2.398613 1.383857 0.000000 5 C 1.383857 2.398613 2.771949 2.380400 0.000000 6 H 1.083519 2.171213 3.414773 3.855231 2.135927 7 H 2.156594 1.085209 2.156594 3.383918 3.383918 8 H 3.414773 2.171213 1.083519 2.135927 3.855231 9 H 3.852368 3.408778 2.182187 1.083237 3.327672 10 H 3.275094 3.741503 3.275094 2.041787 2.041787 11 H 2.182187 3.408778 3.852368 3.327672 1.083237 12 N 2.360508 2.724583 2.360508 1.352353 1.352353 6 7 8 9 10 6 H 0.000000 7 H 2.507049 0.000000 8 H 4.327265 2.507049 0.000000 9 H 4.934889 4.319698 2.521149 0.000000 10 H 4.166115 4.826712 4.166115 2.325263 0.000000 11 H 2.521149 4.319698 4.934889 4.158964 2.325263 12 N 3.339118 3.809792 3.339118 2.079615 1.016920 11 12 11 H 0.000000 12 N 2.079615 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 1.211696 -0.716745 2 6 0 0.000000 0.000000 -1.415546 3 6 0 0.000000 -1.211696 -0.716745 4 6 0 0.000000 -1.190200 0.666945 5 6 0 0.000000 1.190200 0.666945 6 1 0 0.000000 2.163632 -1.234269 7 1 0 0.000000 0.000000 -2.500755 8 1 0 0.000000 -2.163632 -1.234269 9 1 0 0.000000 -2.079482 1.285476 10 1 0 0.000000 0.000000 2.325957 11 1 0 0.000000 2.079482 1.285476 12 7 0 0.000000 0.000000 1.309037 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7832405 5.6655551 2.8618965 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 215.9896662544 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) = -248.668073960 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 -0.05982 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06134 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 -- 0.38784 0.39753 0.40259 0.41020 0.43119 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60565 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 0.94545 Alpha virt. eigenvalues -- 0.96118 1.01904 1.05306 1.05611 1.17129 Alpha virt. eigenvalues -- 1.17287 1.19577 1.19722 1.22931 1.27449 Alpha virt. eigenvalues -- 1.49187 1.52415 1.55292 1.67952 1.68151 Alpha virt. eigenvalues -- 1.74586 1.75805 1.76372 1.76526 1.77669 Alpha virt. eigenvalues -- 1.81694 1.87605 1.91155 2.06880 2.08228 Alpha virt. eigenvalues -- 2.13627 2.15861 2.16482 2.19605 2.20169 Alpha virt. eigenvalues -- 2.20806 2.22534 2.22918 2.26427 2.26484 Alpha virt. eigenvalues -- 2.27927 2.36168 2.39381 2.39826 2.45312 Alpha virt. eigenvalues -- 2.57583 2.60424 2.61725 2.83166 2.85817 Alpha virt. eigenvalues -- 2.90802 3.03108 3.03179 3.04326 3.17194 Alpha virt. eigenvalues -- 3.28350 3.32200 3.75444 3.86418 3.94837 Alpha virt. eigenvalues -- 3.98243 4.13670 4.22308 4.57603 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 -0.00414 0.00412 0.02690 0.70199 2 2S 0.00009 0.00012 0.00011 0.00081 0.03518 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00003 -0.00001 0.00030 -0.00030 5 2PZ -0.00003 0.00018 -0.00029 0.00013 0.00024 6 3S -0.00038 -0.00444 -0.00032 0.00691 -0.01070 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00029 -0.00026 0.00173 -0.00355 0.00200 9 3PZ -0.00014 -0.00316 0.00036 0.00033 -0.00101 10 4XX 0.00000 0.00013 -0.00009 -0.00045 -0.00677 11 4YY -0.00004 0.00025 -0.00027 -0.00070 -0.00653 12 4ZZ -0.00008 0.00028 -0.00035 -0.00060 -0.00644 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 0.00006 0.00002 0.00003 -0.00013 0.00000 16 2 C 1S 0.00000 0.00000 -0.00002 0.99208 0.00000 17 2S -0.00001 0.00000 -0.00038 0.04947 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00008 0.00000 0.00000 -0.00036 20 2PZ 0.00000 0.00000 -0.00003 0.00042 0.00000 21 3S 0.00043 0.00000 0.00295 -0.01749 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00142 0.00000 0.00000 0.00221 24 3PZ 0.00024 0.00000 0.00188 -0.00432 0.00000 25 4XX 0.00000 0.00000 -0.00011 -0.00952 0.00000 26 4YY -0.00001 0.00000 0.00011 -0.00907 0.00000 27 4ZZ -0.00001 0.00000 0.00013 -0.00910 0.00000 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 0.00000 -0.00009 0.00000 0.00000 -0.00015 31 3 C 1S 0.00000 0.00414 0.00412 0.02690 -0.70199 32 2S 0.00009 -0.00012 0.00011 0.00081 -0.03518 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00003 0.00001 -0.00030 -0.00030 35 2PZ -0.00003 -0.00018 -0.00029 0.00013 -0.00024 36 3S -0.00038 0.00444 -0.00032 0.00691 0.01070 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00029 -0.00026 -0.00173 0.00355 0.00200 39 3PZ -0.00014 0.00316 0.00036 0.00033 0.00101 40 4XX 0.00000 -0.00013 -0.00009 -0.00045 0.00677 41 4YY -0.00004 -0.00025 -0.00027 -0.00070 0.00653 42 4ZZ -0.00008 -0.00028 -0.00035 -0.00060 0.00644 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 -0.00006 0.00002 -0.00003 0.00013 0.00000 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 0.00004 -0.70202 0.70193 -0.00020 -0.00443 62 2S 0.00020 -0.03497 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 -0.00052 -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 -0.00015 0.00002 0.00001 76 6 H 1S 0.00000 0.00004 -0.00008 0.00004 -0.00034 77 2S -0.00011 -0.00017 -0.00045 0.00072 0.00066 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY -0.00002 0.00008 -0.00008 -0.00006 0.00012 80 3PZ 0.00000 0.00002 0.00004 0.00005 -0.00006 81 7 H 1S 0.00001 0.00000 0.00002 -0.00050 0.00000 82 2S 0.00005 0.00000 0.00064 0.00081 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00001 0.00000 0.00000 -0.00002 85 3PZ 0.00000 0.00000 -0.00002 -0.00019 0.00000 86 8 H 1S 0.00000 -0.00004 -0.00008 0.00004 0.00034 87 2S -0.00011 0.00017 -0.00045 0.00072 -0.00066 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00002 0.00008 0.00008 0.00006 0.00012 90 3PZ 0.00000 -0.00002 0.00004 0.00005 0.00006 91 9 H 1S -0.00003 -0.00046 -0.00018 -0.00002 0.00000 92 2S 0.00011 0.00030 0.00213 -0.00008 -0.00021 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY -0.00008 -0.00018 -0.00013 0.00000 -0.00004 95 3PZ 0.00000 -0.00005 0.00002 -0.00003 0.00003 96 10 H 1S 0.00032 0.00000 -0.00010 0.00003 0.00000 97 2S -0.00062 0.00000 -0.00047 0.00005 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00023 0.00000 0.00000 0.00006 100 3PZ -0.00003 0.00000 -0.00021 -0.00001 0.00000 101 11 H 1S -0.00003 0.00046 -0.00018 -0.00002 0.00000 102 2S 0.00011 -0.00030 0.00213 -0.00008 0.00021 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00008 -0.00018 0.00013 0.00000 -0.00004 105 3PZ 0.00000 0.00005 0.00002 -0.00003 -0.00003 106 12 N 1S 0.99262 0.00000 -0.00021 -0.00004 0.00000 107 2S 0.03486 0.00000 0.00024 -0.00017 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00014 0.00000 0.00000 0.00002 110 2PZ -0.00004 0.00000 0.00003 0.00003 0.00000 111 3S 0.00422 0.00000 -0.00094 0.00161 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00261 0.00000 0.00000 -0.00053 114 3PZ 0.00022 0.00000 0.00212 -0.00062 0.00000 115 4XX -0.00843 0.00000 0.00021 -0.00009 0.00000 116 4YY -0.00847 0.00000 -0.00097 -0.00005 0.00000 117 4ZZ -0.00843 0.00000 -0.00048 -0.00008 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 -0.00037 0.00000 0.00000 -0.00006 6 7 8 9 10 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -10.40821 -1.21402 -1.02630 -0.99321 -0.86406 1 1 C 1S 0.70153 -0.03029 -0.11185 0.09132 0.01049 2 2S 0.03535 0.05150 0.21888 -0.18050 -0.02289 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00024 -0.01895 -0.07474 0.00025 -0.08623 5 2PZ 0.00027 0.03052 -0.00033 -0.07216 -0.16592 6 3S -0.01725 0.09453 0.12959 -0.12691 -0.00087 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00517 -0.05005 -0.00219 0.00745 -0.02309 9 3PZ -0.00290 0.02316 -0.00080 0.00005 -0.02189 10 4XX -0.00670 -0.00468 -0.01192 0.00925 0.00094 11 4YY -0.00637 -0.00026 0.00380 0.00563 0.01048 12 4ZZ -0.00640 0.00433 -0.00201 -0.00633 -0.00788 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 -0.00157 0.00444 0.00074 0.00689 16 2 C 1S -0.03869 -0.01981 -0.13612 0.00000 -0.12724 17 2S -0.00279 0.04176 0.26657 0.00000 0.26409 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.08346 0.00000 20 2PZ -0.00030 0.02246 0.07642 0.00000 -0.03920 21 3S 0.01355 -0.05505 0.18788 0.00000 0.20745 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00191 0.00000 24 3PZ 0.00630 -0.03710 0.02225 0.00000 -0.03703 25 4XX 0.00007 -0.00183 -0.01491 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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 96 97 98 99 100 96 10 H 1S 0.20958 97 2S 0.05350 0.03990 98 3PX 0.00000 0.00000 0.00045 99 3PY 0.00000 0.00000 0.00000 0.00026 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00120 101 11 H 1S -0.00003 -0.00083 0.00000 0.00000 0.00000 102 2S -0.00111 -0.00273 0.00000 -0.00005 -0.00002 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 105 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 106 12 N 1S -0.00200 -0.00057 0.00000 0.00000 -0.00042 107 2S 0.03138 0.00420 0.00000 0.00000 0.00545 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 0.06176 0.01223 0.00000 0.00000 0.00432 112 3PX 0.00000 0.00000 0.00263 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00114 0.00000 114 3PZ 0.07176 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 101 102 103 104 105 101 11 H 1S 0.21570 102 2S 0.08464 0.08790 103 3PX 0.00000 0.00000 0.00017 104 3PY 0.00000 0.00000 0.00000 0.00046 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 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 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 1.99192 2 2S 0.71805 3 2PX 0.55021 4 2PY 0.77758 5 2PZ 0.75381 6 3S 0.53747 7 3PX 0.38291 8 3PY 0.23988 9 3PZ 0.15722 10 4XX -0.02447 11 4YY 0.00227 12 4ZZ 0.00087 13 4XY 0.00312 14 4XZ 0.00403 15 4YZ 0.01058 16 2 C 1S 1.99196 17 2S 0.73011 18 2PX 0.49068 19 2PY 0.76742 20 2PZ 0.78440 21 3S 0.51120 22 3PX 0.34588 23 3PY 0.15093 24 3PZ 0.23857 25 4XX -0.02453 26 4YY 0.00055 27 4ZZ 0.00148 28 4XY 0.00532 29 4XZ 0.00283 30 4YZ 0.01170 31 3 C 1S 1.99192 32 2S 0.71805 33 2PX 0.55021 34 2PY 0.77758 35 2PZ 0.75381 36 3S 0.53747 37 3PX 0.38291 38 3PY 0.23988 39 3PZ 0.15722 40 4XX -0.02447 41 4YY 0.00227 42 4ZZ 0.00087 43 4XY 0.00312 44 4XZ 0.00403 45 4YZ 0.01058 46 4 C 1S 1.99174 47 2S 0.73180 48 2PX 0.54813 49 2PY 0.71277 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 1.99174 62 2S 0.73180 63 2PX 0.54813 64 2PY 0.71277 65 2PZ 0.78621 66 3S 0.38606 67 3PX 0.34478 68 3PY 0.11011 69 3PZ 0.19903 70 4XX -0.02558 71 4YY 0.00198 72 4ZZ 0.00155 73 4XY 0.00630 74 4XZ 0.00668 75 4YZ 0.01980 76 6 H 1S 0.52521 77 2S 0.27208 78 3PX 0.00234 79 3PY 0.00736 80 3PZ 0.00349 81 7 H 1S 0.52692 82 2S 0.26959 83 3PX 0.00198 84 3PY 0.00177 85 3PZ 0.00909 86 8 H 1S 0.52521 87 2S 0.27208 88 3PX 0.00234 89 3PY 0.00736 90 3PZ 0.00349 91 9 H 1S 0.52516 92 2S 0.25050 93 3PX 0.00234 94 3PY 0.00690 95 3PZ 0.00368 96 10 H 1S 0.50272 97 2S 0.13005 98 3PX 0.00564 99 3PY 0.00339 100 3PZ 0.01615 101 11 H 1S 0.52516 102 2S 0.25050 103 3PX 0.00234 104 3PY 0.00690 105 3PZ 0.00368 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 4.781383 0.514067 -0.018871 -0.035857 0.544348 0.384673 2 C 0.514067 4.757827 0.514067 -0.034410 -0.034410 -0.026767 3 C -0.018871 0.514067 4.781383 0.544348 -0.035857 0.003882 4 C -0.035857 -0.034410 0.544348 4.712274 -0.053548 0.000292 5 C 0.544348 -0.034410 -0.035857 -0.053548 4.712274 -0.034469 6 H 0.384673 -0.026767 0.003882 0.000292 -0.034469 0.487338 7 H -0.034063 0.381154 -0.034063 0.004484 0.004484 -0.004563 8 H 0.003882 -0.026767 0.384673 -0.034469 0.000292 -0.000109 9 H 0.000146 0.003233 -0.024923 0.382043 0.003085 0.000009 10 H 0.003910 -0.000052 0.003910 -0.027776 -0.027776 -0.000105 11 H -0.024923 0.003233 0.000146 0.003085 0.382043 -0.003081 12 N -0.013239 -0.042671 -0.013239 0.360882 0.360882 0.003386 7 8 9 10 11 12 1 C -0.034063 0.003882 0.000146 0.003910 -0.024923 -0.013239 2 C 0.381154 -0.026767 0.003233 -0.000052 0.003233 -0.042671 3 C -0.034063 0.384673 -0.024923 0.003910 0.000146 -0.013239 4 C 0.004484 -0.034469 0.382043 -0.027776 0.003085 0.360882 5 C 0.004484 0.000292 0.003085 -0.027776 0.382043 0.360882 6 H -0.004563 -0.000109 0.000009 -0.000105 -0.003081 0.003386 7 H 0.496699 -0.004563 -0.000107 0.000013 -0.000107 -0.000012 8 H -0.004563 0.487338 -0.003081 -0.000105 0.000009 0.003386 9 H -0.000107 -0.003081 0.473717 -0.004808 -0.000135 -0.040610 10 H 0.000013 -0.000105 -0.004808 0.358384 -0.004808 0.357163 11 H -0.000107 0.000009 -0.000135 -0.004808 0.473717 -0.040610 12 N -0.000012 0.003386 -0.040610 0.357163 -0.040610 6.537148 Mulliken charges: 1 1 C -0.105455 2 C -0.008504 3 C -0.105455 4 C 0.178651 5 C 0.178651 6 H 0.189514 7 H 0.190643 8 H 0.189514 9 H 0.211429 10 H 0.342050 11 H 0.211429 12 N -0.472468 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084059 2 C 0.182139 3 C 0.084059 4 C 0.390080 5 C 0.390080 12 N -0.130418 Electronic spatial extent (au): = 433.1640 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= -20.5250 ZZ= -16.7624 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1738 YY= 3.7056 ZZ= 7.4682 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.2131 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7584 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8393 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.0054 YYYY= -204.3897 ZZZZ= -173.6005 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7599 XXZZ= -51.4853 YYZZ= -64.6981 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.159896662544D+02 E-N=-9.985025840629D+02 KE= 2.461911821860D+02 Symmetry A1 KE= 1.602107907278D+02 Symmetry A2 KE= 2.340148126697D+00 Symmetry B1 KE= 5.025404364122D+00 Symmetry B2 KE= 7.861483896741D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.636904 21.955750 2 (B2)--O -10.458060 15.881384 3 (A1)--O -10.458050 15.880040 4 (A1)--O -10.418080 15.880704 5 (B2)--O -10.408226 15.879623 6 (A1)--O -10.408213 15.881302 7 (A1)--O -1.214017 1.925829 8 (A1)--O -1.026298 1.624807 9 (B2)--O -0.993212 1.710520 10 (A1)--O -0.864058 1.613230 11 (B2)--O -0.859820 1.633173 12 (A1)--O -0.790109 1.277397 13 (B2)--O -0.705952 1.536516 14 (A1)--O -0.699526 1.384841 15 (A1)--O -0.665893 1.246210 16 (B2)--O -0.650838 1.253544 17 (B1)--O -0.640639 1.272484 18 (B2)--O -0.577414 1.412660 19 (A1)--O -0.574316 1.435284 20 (B1)--O -0.508469 1.240218 21 (A2)--O -0.478853 1.170074 22 (B1)--V -0.258403 1.578126 23 (A2)--V -0.220345 1.413756 24 (A1)--V -0.128169 1.051214 25 (B1)--V -0.073167 1.755261 26 (A1)--V -0.059815 1.099592 27 (B2)--V -0.043429 1.025834 28 (A1)--V -0.035299 1.469613 29 (B2)--V -0.004951 1.370052 30 (A1)--V 0.012024 1.303609 31 (A1)--V 0.061336 1.531571 32 (B2)--V 0.081762 1.730471 33 (B2)--V 0.099277 1.592532 34 (A1)--V 0.105194 1.609176 35 (B2)--V 0.227874 1.389460 36 (A1)--V 0.253594 1.889911 37 (B1)--V 0.310496 1.989841 38 (B2)--V 0.321577 2.108576 39 (A1)--V 0.344882 2.347342 40 (A1)--V 0.362228 2.141846 41 (A2)--V 0.383808 1.979099 42 (A1)--V 0.387836 2.139223 43 (B1)--V 0.397527 2.044984 44 (B2)--V 0.402587 2.230966 45 (A1)--V 0.410205 2.004609 46 (B2)--V 0.431185 2.384850 47 (A2)--V 0.457041 2.143266 48 (B1)--V 0.490038 2.277555 49 (B1)--V 0.590523 2.572855 50 (A1)--V 0.605654 2.748912 51 (B2)--V 0.611278 2.489840 52 (A1)--V 0.622643 2.474376 53 (A1)--V 0.632041 2.556530 54 (B2)--V 0.648818 2.414691 55 (B2)--V 0.703551 2.649163 56 (A1)--V 0.718898 2.443784 57 (A1)--V 0.761260 2.395695 58 (B2)--V 0.787721 2.633248 59 (B2)--V 0.864869 2.103437 60 (A1)--V 0.901838 2.262718 61 (A1)--V 0.945449 2.190993 62 (B2)--V 0.961179 2.311360 63 (A2)--V 1.019040 2.410584 64 (B1)--V 1.053060 2.375053 65 (A1)--V 1.056112 2.390360 66 (B1)--V 1.171286 2.512589 67 (A2)--V 1.172868 2.514248 68 (A2)--V 1.195772 2.565228 69 (B1)--V 1.197216 2.560601 70 (B2)--V 1.229310 2.504664 71 (A1)--V 1.274485 2.701042 72 (A1)--V 1.491869 2.802315 73 (A1)--V 1.524149 2.923474 74 (B2)--V 1.552924 3.146930 75 (B2)--V 1.679518 3.315539 76 (A1)--V 1.681509 3.307537 77 (A1)--V 1.745856 3.336633 78 (A2)--V 1.758046 3.035002 79 (A1)--V 1.763723 3.217293 80 (B1)--V 1.765263 3.038528 81 (B2)--V 1.776693 3.354653 82 (B1)--V 1.816940 2.999389 83 (B2)--V 1.876047 3.521738 84 (A1)--V 1.911552 3.632654 85 (B1)--V 2.068805 3.530581 86 (A2)--V 2.082284 3.568493 87 (B2)--V 2.136267 3.542430 88 (B1)--V 2.158607 3.273308 89 (A1)--V 2.164816 3.581234 90 (A2)--V 2.196054 3.329172 91 (B2)--V 2.201687 3.534150 92 (B1)--V 2.208058 3.340163 93 (B2)--V 2.225345 3.616301 94 (A1)--V 2.229176 3.866000 95 (A1)--V 2.264270 4.057188 96 (B2)--V 2.264837 3.995295 97 (A1)--V 2.279265 3.955673 98 (B2)--V 2.361678 3.924953 99 (A2)--V 2.393808 3.605636 100 (B1)--V 2.398265 3.622005 101 (A2)--V 2.453123 3.968638 102 (B1)--V 2.575834 3.863456 103 (B2)--V 2.604235 4.211383 104 (A1)--V 2.617247 4.348616 105 (A1)--V 2.831662 4.508738 106 (B2)--V 2.858173 4.520351 107 (A1)--V 2.908025 5.108293 108 (A1)--V 3.031077 5.214305 109 (B2)--V 3.031792 4.841104 110 (A1)--V 3.043261 4.924657 111 (B2)--V 3.171940 5.103467 112 (A1)--V 3.283497 5.580598 113 (B2)--V 3.321996 5.440660 114 (A1)--V 3.754444 6.116401 115 (A1)--V 3.864179 10.122500 116 (B2)--V 3.948372 10.123474 117 (A1)--V 3.982426 10.170776 118 (A1)--V 4.136699 9.764092 119 (B2)--V 4.223082 9.848925 120 (A1)--V 4.576026 9.877951 Total kinetic energy from orbitals= 2.461911821860D+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_OPT_SYMM 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) 1.99912 -10.26444 2 C 1 S Val( 2S) 0.98866 -0.39723 3 C 1 S Ryd( 3S) 0.00068 0.97785 4 C 1 S Ryd( 4S) 0.00002 3.85858 5 C 1 px Val( 2p) 0.95415 -0.31078 6 C 1 px Ryd( 3p) 0.00024 0.42472 7 C 1 py Val( 2p) 1.19948 -0.26452 8 C 1 py Ryd( 3p) 0.00507 0.82209 9 C 1 pz Val( 2p) 1.08631 -0.25538 10 C 1 pz Ryd( 3p) 0.00477 0.60324 11 C 1 dxy Ryd( 3d) 0.00046 1.69917 12 C 1 dxz Ryd( 3d) 0.00040 1.72394 13 C 1 dyz Ryd( 3d) 0.00052 2.32712 14 C 1 dx2y2 Ryd( 3d) 0.00052 2.17771 15 C 1 dz2 Ryd( 3d) 0.00063 2.25329 16 C 2 S Cor( 1S) 1.99913 -10.27364 17 C 2 S Val( 2S) 0.99094 -0.39717 18 C 2 S Ryd( 3S) 0.00058 0.96781 19 C 2 S Ryd( 4S) 0.00003 3.85146 20 C 2 px Val( 2p) 0.84324 -0.30727 21 C 2 px Ryd( 3p) 0.00009 0.42492 22 C 2 py Val( 2p) 1.04571 -0.24040 23 C 2 py Ryd( 3p) 0.00423 0.50531 24 C 2 pz Val( 2p) 1.22953 -0.26778 25 C 2 pz Ryd( 3p) 0.00616 0.92303 26 C 2 dxy Ryd( 3d) 0.00046 1.72787 27 C 2 dxz Ryd( 3d) 0.00049 1.68096 28 C 2 dyz Ryd( 3d) 0.00070 2.23431 29 C 2 dx2y2 Ryd( 3d) 0.00040 2.19136 30 C 2 dz2 Ryd( 3d) 0.00072 2.30624 31 C 3 S Cor( 1S) 1.99912 -10.26444 32 C 3 S Val( 2S) 0.98866 -0.39723 33 C 3 S Ryd( 3S) 0.00068 0.97785 34 C 3 S Ryd( 4S) 0.00002 3.85858 35 C 3 px Val( 2p) 0.95415 -0.31078 36 C 3 px Ryd( 3p) 0.00024 0.42472 37 C 3 py Val( 2p) 1.19948 -0.26452 38 C 3 py Ryd( 3p) 0.00507 0.82209 39 C 3 pz Val( 2p) 1.08631 -0.25538 40 C 3 pz Ryd( 3p) 0.00477 0.60324 41 C 3 dxy Ryd( 3d) 0.00046 1.69917 42 C 3 dxz Ryd( 3d) 0.00040 1.72394 43 C 3 dyz Ryd( 3d) 0.00052 2.32712 44 C 3 dx2y2 Ryd( 3d) 0.00052 2.17771 45 C 3 dz2 Ryd( 3d) 0.00063 2.25329 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 3.79143 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) 0.99149 -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 1.70625 58 C 4 dyz Ryd( 3d) 0.00123 2.34514 59 C 4 dx2y2 Ryd( 3d) 0.00063 2.12553 60 C 4 dz2 Ryd( 3d) 0.00062 2.24171 61 C 5 S Cor( 1S) 1.99918 -10.32287 62 C 5 S Val( 2S) 0.95220 -0.40570 63 C 5 S Ryd( 3S) 0.00159 0.76058 64 C 5 S Ryd( 4S) 0.00008 3.79143 65 C 5 px Val( 2p) 0.89274 -0.33293 66 C 5 px Ryd( 3p) 0.00124 0.38492 67 C 5 py Val( 2p) 0.99149 -0.24982 68 C 5 py Ryd( 3p) 0.00563 0.70088 69 C 5 pz Val( 2p) 1.07425 -0.26272 70 C 5 pz Ryd( 3p) 0.00665 0.53547 71 C 5 dxy Ryd( 3d) 0.00081 1.69423 72 C 5 dxz Ryd( 3d) 0.00068 1.70625 73 C 5 dyz Ryd( 3d) 0.00123 2.34514 74 C 5 dx2y2 Ryd( 3d) 0.00063 2.12553 75 C 5 dz2 Ryd( 3d) 0.00062 2.24171 76 H 6 S Val( 1S) 0.70179 -0.06342 77 H 6 S Ryd( 2S) 0.00048 0.39263 78 H 6 px Ryd( 2p) 0.00008 2.04666 79 H 6 py Ryd( 2p) 0.00033 2.72983 80 H 6 pz Ryd( 2p) 0.00014 2.45241 81 H 7 S Val( 1S) 0.70718 -0.06362 82 H 7 S Ryd( 2S) 0.00057 0.39413 83 H 7 px Ryd( 2p) 0.00006 2.04419 84 H 7 py Ryd( 2p) 0.00005 2.34667 85 H 7 pz Ryd( 2p) 0.00044 2.84068 86 H 8 S Val( 1S) 0.70179 -0.06342 87 H 8 S Ryd( 2S) 0.00048 0.39263 88 H 8 px Ryd( 2p) 0.00008 2.04666 89 H 8 py Ryd( 2p) 0.00033 2.72983 90 H 8 pz Ryd( 2p) 0.00014 2.45241 91 H 9 S Val( 1S) 0.71397 -0.09384 92 H 9 S Ryd( 2S) 0.00053 0.36562 93 H 9 px Ryd( 2p) 0.00008 2.02041 94 H 9 py Ryd( 2p) 0.00034 2.67546 95 H 9 pz Ryd( 2p) 0.00015 2.46343 96 H 10 S Val( 1S) 0.51475 -0.05939 97 H 10 S Ryd( 2S) 0.00143 0.36258 98 H 10 px Ryd( 2p) 0.00027 2.02720 99 H 10 py Ryd( 2p) 0.00013 2.31334 100 H 10 pz Ryd( 2p) 0.00062 2.82970 101 H 11 S Val( 1S) 0.71397 -0.09384 102 H 11 S Ryd( 2S) 0.00053 0.36562 103 H 11 px Ryd( 2p) 0.00008 2.02041 104 H 11 py Ryd( 2p) 0.00034 2.67546 105 H 11 pz Ryd( 2p) 0.00015 2.46343 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 1.20570 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 0.55152 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 2.31729 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 -0.24103 1.99912 4.22860 0.01331 6.24103 C 2 -0.12241 1.99913 4.10942 0.01386 6.12241 C 3 -0.24103 1.99912 4.22860 0.01331 6.24103 C 4 0.07099 1.99918 3.91067 0.01916 5.92901 C 5 0.07099 1.99918 3.91067 0.01916 5.92901 H 6 0.29718 0.00000 0.70179 0.00103 0.70282 H 7 0.29170 0.00000 0.70718 0.00113 0.70830 H 8 0.29718 0.00000 0.70179 0.00103 0.70282 H 9 0.28493 0.00000 0.71397 0.00110 0.71507 H 10 0.48279 0.00000 0.51475 0.00246 0.51721 H 11 0.28493 0.00000 0.71397 0.00110 0.71507 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( 3.24)3p( 0.01) C 2 [core]2S( 0.99)2p( 3.12)3p( 0.01) C 3 [core]2S( 0.99)2p( 3.24)3p( 0.01) C 4 [core]2S( 0.95)2p( 2.96)3p( 0.01) C 5 [core]2S( 0.95)2p( 2.96)3p( 0.01) H 6 1S( 0.70) H 7 1S( 0.71) H 8 1S( 0.70) H 9 1S( 0.71) H 10 1S( 0.51) H 11 1S( 0.71) 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 40.47143 1.52857 6 14 0 1 1 3 0.41 8(2) 1.60 40.47143 1.52857 6 14 0 1 1 3 0.41 9(1) 1.50 39.76600 2.23400 6 15 0 0 1 5 0.74 10(2) 1.50 40.77813 1.22187 6 15 0 0 0 3 0.47 11(3) 1.50 39.76600 2.23400 6 15 0 0 1 5 0.74 12(4) 1.50 40.77813 1.22187 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 40.77813 ( 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 1.22187 ( 2.909% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98249) BD ( 1) C 1 - C 2 ( 50.26%) 0.7089* C 1 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 ( 49.74%) 0.7053* C 2 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 2. (1.98297) BD ( 1) C 1 - C 5 ( 49.58%) 0.7042* C 1 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 5 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 3. (1.61442) BD ( 2) C 1 - C 5 ( 52.23%) 0.7227* C 1 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 4. (1.97822) BD ( 1) C 1 - H 6 ( 64.83%) 0.8052* C 1 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 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 0.0000 -0.0208 0.0116 5. (1.98249) BD ( 1) C 2 - C 3 ( 49.74%) 0.7053* C 2 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 3 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 6. (1.54877) BD ( 2) C 2 - C 3 ( 45.73%) 0.6762* C 2 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 3 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 7. (1.98141) BD ( 1) C 2 - H 7 ( 64.64%) 0.8040* C 2 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 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0000 0.0000 -0.0242 8. (1.98297) BD ( 1) C 3 - C 4 ( 49.58%) 0.7042* C 3 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 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 9. (1.97822) BD ( 1) C 3 - H 8 ( 64.83%) 0.8052* C 3 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 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 0.0000 -0.0208 -0.0116 10. (1.98154) BD ( 1) C 4 - H 9 ( 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 9 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0000 -0.0209 0.0128 11. (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 0.4043 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 12. (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 13. (1.98154) BD ( 1) C 5 - H 11 ( 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 0.4693 -0.0193 0.0000 0.0000 0.0164 -0.0089 0.0030 ( 35.74%) 0.5978* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0000 -0.0209 -0.0128 14. (1.98861) 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 -0.0335 -0.0013 0.0000 0.0000 -0.7416 -0.0277 0.4043 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 10 - N 12 ( 25.41%) 0.5041* H 10 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. (1.99913) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99914) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99913) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 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. (1.99918) 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. (0.00470) RY*( 1) C 1 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 23. (0.00237) RY*( 2) C 1 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 24. (0.00036) RY*( 3) C 1 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 0.0000 0.0000 0.0000 0.0000 -0.0065 0.0808 0.0000 0.0000 0.0000 0.0000 0.5552 0.8278 0.0000 0.0000 0.0000 25. (0.00023) RY*( 4) C 1 s( 86.07%)p 0.00( 0.27%)d 0.16( 13.66%) 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 26. (0.00020) RY*( 5) C 1 s( 0.00%)p 1.00( 84.51%)d 0.18( 15.49%) 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9193 0.0000 0.0000 0.0000 0.0000 -0.3625 0.1534 0.0000 0.0000 0.0000 27. (0.00007) RY*( 6) C 1 s( 12.03%)p 0.14( 1.66%)d 7.18( 86.31%) 28. (0.00004) RY*( 7) C 1 s( 36.09%)p 0.03( 1.20%)d 1.74( 62.70%) 29. (0.00001) RY*( 8) C 1 s( 1.65%)p 2.59( 4.28%)d56.89( 94.07%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 14.90%)d 5.71( 85.10%) 31. (0.00001) RY*(10) C 1 s( 63.29%)p 0.01( 0.53%)d 0.57( 36.18%) 32. (0.00524) RY*( 1) C 2 s( 1.27%)p72.38( 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 33. (0.00270) RY*( 2) C 2 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 34. (0.00055) RY*( 3) C 2 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 35. (0.00015) RY*( 4) C 2 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 36. (0.00010) RY*( 5) C 2 s( 0.00%)p 1.00( 78.72%)d 0.27( 21.28%) 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.20%)d82.30( 98.80%) 38. (0.00005) RY*( 7) C 2 s( 55.87%)p 0.02( 1.03%)d 0.77( 43.10%) 39. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 21.31%)d 3.69( 78.69%) 40. (0.00001) RY*( 9) C 2 s( 49.50%)p 0.02( 1.12%)d 1.00( 49.37%) 41. (0.00001) RY*(10) C 2 s( 1.68%)p 3.54( 5.96%)d54.90( 92.36%) 42. (0.00470) RY*( 1) C 3 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 43. (0.00237) RY*( 2) C 3 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 44. (0.00036) RY*( 3) C 3 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 0.0000 0.0000 0.0000 0.0000 0.0064 -0.0330 0.0000 0.0000 0.0000 0.0000 -0.5953 0.8028 0.0000 0.0000 0.0000 45. (0.00023) RY*( 4) C 3 s( 86.07%)p 0.00( 0.27%)d 0.16( 13.66%) 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 46. (0.00019) RY*( 5) C 3 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 0.2915 0.2540 0.0000 0.0000 0.0000 47. (0.00007) RY*( 6) C 3 s( 12.03%)p 0.14( 1.66%)d 7.18( 86.31%) 48. (0.00004) RY*( 7) C 3 s( 36.09%)p 0.03( 1.20%)d 1.74( 62.70%) 49. (0.00001) RY*( 8) C 3 s( 10.06%)p 0.47( 4.76%)d 8.46( 85.17%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 14.90%)d 5.71( 85.10%) 51. (0.00001) RY*(10) C 3 s( 54.87%)p 0.00( 0.04%)d 0.82( 45.08%) 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( 52.64%)d 0.90( 47.36%) 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 0.0986 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 0.1219 0.0000 0.0000 -0.0186 0.0755 -0.0252 0.0930 0.0000 0.0000 0.3879 -0.4873 -0.7111 58. (0.00007) RY*( 7) C 4 s( 79.27%)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. (0.00574) RY*( 1) C 5 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 63. (0.00270) RY*( 2) C 5 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 64. (0.00186) RY*( 3) C 5 s( 0.00%)p 1.00( 52.32%)d 0.91( 47.68%) 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 65. (0.00044) RY*( 4) C 5 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 0.0986 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 -0.6170 0.0000 0.0000 0.0000 0.0000 -0.1230 0.7773 0.0000 0.0000 0.0000 67. (0.00020) RY*( 6) C 5 s( 9.11%)p 0.17( 1.53%)d 9.81( 89.36%) 0.0000 -0.0014 0.2761 0.1219 0.0000 0.0000 0.0186 -0.0755 -0.0252 0.0930 0.0000 0.0000 -0.3879 -0.4873 -0.7111 68. (0.00007) RY*( 7) C 5 s( 79.27%)p 0.02( 1.30%)d 0.24( 19.42%) 69. (0.00001) RY*( 8) C 5 s( 23.30%)p 0.26( 6.08%)d 3.03( 70.61%) 70. (0.00001) RY*( 9) C 5 s( 1.03%)p 2.04( 2.10%)d94.07( 96.87%) 71. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 72. (0.00048) RY*( 1) H 6 s( 99.93%)p 0.00( 0.07%) -0.0011 0.9996 0.0000 0.0062 -0.0266 73. (0.00008) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 6 s( 0.05%)p99.99( 99.95%) 75. (0.00001) RY*( 4) H 6 s( 0.08%)p99.99( 99.92%) 76. (0.00058) RY*( 1) H 7 s( 99.90%)p 0.00( 0.10%) -0.0010 0.9995 0.0000 0.0000 -0.0311 77. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 79. (0.00001) RY*( 4) H 7 s( 0.16%)p99.99( 99.84%) 80. (0.00048) RY*( 1) H 8 s( 99.93%)p 0.00( 0.07%) -0.0011 0.9996 0.0000 -0.0062 -0.0266 81. (0.00008) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 8 s( 0.05%)p99.99( 99.95%) 83. (0.00001) RY*( 4) H 8 s( 0.08%)p99.99( 99.92%) 84. (0.00053) RY*( 1) H 9 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 0.0000 -0.0682 0.0250 85. (0.00008) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 86. (0.00003) RY*( 3) H 9 s( 0.06%)p99.99( 99.94%) 87. (0.00001) RY*( 4) H 9 s( 0.53%)p99.99( 99.47%) 88. (0.00145) RY*( 1) H 10 s(100.00%)p 0.00( 0.00%) 0.0066 1.0000 0.0000 0.0000 0.0058 89. (0.00027) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 90. (0.00013) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 91. (0.00001) RY*( 4) H 10 s( 0.12%)p99.99( 99.88%) 92. (0.00053) RY*( 1) H 11 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 0.0000 0.0682 0.0250 93. (0.00008) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 94. (0.00003) RY*( 3) H 11 s( 0.06%)p99.99( 99.94%) 95. (0.00001) RY*( 4) H 11 s( 0.53%)p99.99( 99.47%) 96. (0.00346) RY*( 1) N 12 s( 0.37%)p99.99( 86.65%)d35.01( 12.98%) 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 -0.0172 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( 53.23%)p 0.06( 3.27%)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 ( 49.74%) 0.7053* C 1 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 ( 50.26%) -0.7089* C 2 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 107. (0.01345) BD*( 1) C 1 - C 5 ( 50.42%) 0.7100* C 1 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 5 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 108. (0.23351) BD*( 2) C 1 - C 5 ( 47.77%) 0.6912* C 1 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 109. (0.00994) BD*( 1) C 1 - H 6 ( 35.17%) 0.5930* C 1 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 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 0.0000 0.0208 -0.0116 110. (0.01389) BD*( 1) C 2 - C 3 ( 50.26%) 0.7089* C 2 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 3 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 111. (0.24958) BD*( 2) C 2 - C 3 ( 54.27%) 0.7367* C 2 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 3 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 112. (0.01065) BD*( 1) C 2 - H 7 ( 35.36%) 0.5947* C 2 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 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0000 0.0000 0.0242 113. (0.01345) BD*( 1) C 3 - C 4 ( 50.42%) 0.7100* C 3 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 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 114. (0.00994) BD*( 1) C 3 - H 8 ( 35.17%) 0.5930* C 3 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 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 0.0000 0.0208 0.0116 115. (0.00961) BD*( 1) C 4 - H 9 ( 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 9 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0000 0.0209 -0.0128 116. (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 0.4043 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 117. (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 118. (0.00961) BD*( 1) C 5 - H 11 ( 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 -0.4693 0.0193 0.0000 0.0000 -0.0164 0.0089 -0.0030 ( 64.26%) -0.8016* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0000 0.0209 0.0128 119. (0.01982) 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 -0.0335 -0.0013 0.0000 0.0000 -0.7416 -0.0277 0.4043 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. (0.01424) BD*( 1) H 10 - N 12 ( 74.59%) 0.8637* H 10 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 2 120.0 270.0 123.7 270.0 3.7 63.3 90.0 3.3 2. BD ( 1) C 1 - C 5 0.9 270.0 2.1 90.0 3.0 176.6 90.0 2.5 3. BD ( 2) C 1 - C 5 0.9 270.0 90.0 0.0 90.0 90.0 0.0 90.0 5. BD ( 1) C 2 - C 3 60.0 270.0 63.3 270.0 3.3 123.7 90.0 3.7 6. BD ( 2) C 2 - C 3 60.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 8. BD ( 1) C 3 - C 4 0.9 90.0 2.1 270.0 3.0 176.6 270.0 2.5 11. BD ( 1) C 4 - N 12 61.7 90.0 59.1 90.0 2.6 115.7 270.0 2.6 12. BD ( 2) C 4 - N 12 61.7 90.0 90.0 0.0 90.0 90.0 0.0 90.0 14. BD ( 1) C 5 - N 12 61.7 270.0 59.1 270.0 2.6 115.7 90.0 2.6 108. BD*( 2) C 1 - C 5 0.9 270.0 90.0 0.0 90.0 90.0 0.0 90.0 111. BD*( 2) C 2 - C 3 60.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 117. 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 / 42. RY*( 1) C 3 0.99 1.97 0.040 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.11 1.42 0.036 1. BD ( 1) C 1 - C 2 / 63. RY*( 2) C 5 1.68 1.35 0.043 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - C 5 1.78 1.27 0.043 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 6 1.21 1.21 0.034 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 1.68 1.27 0.041 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 7 0.95 1.21 0.030 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 8 2.18 1.21 0.046 1. BD ( 1) C 1 - C 2 /118. BD*( 1) C 5 - H 11 2.49 1.19 0.049 2. BD ( 1) C 1 - C 5 / 32. RY*( 1) C 2 0.84 2.01 0.037 2. BD ( 1) C 1 - C 5 / 33. RY*( 2) C 2 1.43 1.44 0.041 2. BD ( 1) C 1 - C 5 / 96. RY*( 1) N 12 0.66 2.36 0.035 2. BD ( 1) C 1 - C 5 / 97. RY*( 2) N 12 1.06 1.94 0.041 2. BD ( 1) C 1 - C 5 /106. BD*( 1) C 1 - C 2 1.83 1.29 0.043 2. BD ( 1) C 1 - C 5 /109. BD*( 1) C 1 - H 6 1.02 1.24 0.032 2. BD ( 1) C 1 - C 5 /112. BD*( 1) C 2 - H 7 2.01 1.24 0.045 2. BD ( 1) C 1 - C 5 /118. BD*( 1) C 5 - H 11 1.27 1.21 0.035 2. BD ( 1) C 1 - C 5 /119. BD*( 1) C 5 - N 12 0.80 1.20 0.028 2. BD ( 1) C 1 - C 5 /120. BD*( 1) H 10 - N 12 2.65 1.17 0.050 3. BD ( 2) C 1 - C 5 / 36. RY*( 5) C 2 1.11 1.12 0.035 3. BD ( 2) C 1 - C 5 / 99. RY*( 4) N 12 1.21 1.17 0.037 3. BD ( 2) C 1 - C 5 /108. BD*( 2) C 1 - C 5 1.31 0.29 0.018 3. BD ( 2) C 1 - C 5 /111. BD*( 2) C 2 - C 3 20.71 0.30 0.073 3. BD ( 2) C 1 - C 5 /117. BD*( 2) C 4 - N 12 15.42 0.22 0.054 4. BD ( 1) C 1 - H 6 / 32. RY*( 1) C 2 1.17 1.80 0.041 4. BD ( 1) C 1 - H 6 / 62. RY*( 1) C 5 1.00 1.67 0.037 4. BD ( 1) C 1 - H 6 /106. BD*( 1) C 1 - C 2 0.97 1.08 0.029 4. BD ( 1) C 1 - H 6 /107. BD*( 1) C 1 - C 5 0.87 1.09 0.027 4. BD ( 1) C 1 - H 6 /110. BD*( 1) C 2 - C 3 3.46 1.08 0.055 4. BD ( 1) C 1 - H 6 /119. BD*( 1) C 5 - N 12 4.91 0.99 0.062 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.99 1.97 0.040 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.11 1.42 0.036 5. BD ( 1) C 2 - C 3 / 54. RY*( 3) C 4 1.68 1.35 0.043 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 1.68 1.27 0.041 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 6 2.18 1.21 0.046 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 0.95 1.21 0.030 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 1.78 1.27 0.043 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 8 1.21 1.21 0.034 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 4 - H 9 2.49 1.19 0.049 6. BD ( 2) C 2 - C 3 / 26. RY*( 5) C 1 1.07 1.04 0.034 6. BD ( 2) C 2 - C 3 / 56. RY*( 5) C 4 1.49 1.64 0.050 6. BD ( 2) C 2 - C 3 /108. BD*( 2) C 1 - C 5 16.09 0.27 0.062 6. BD ( 2) C 2 - C 3 /117. BD*( 2) C 4 - N 12 47.07 0.20 0.089 7. BD ( 1) C 2 - H 7 / 22. RY*( 1) C 1 1.09 1.79 0.039 7. BD ( 1) C 2 - H 7 / 42. RY*( 1) C 3 1.09 1.79 0.039 7. BD ( 1) C 2 - H 7 /106. BD*( 1) C 1 - C 2 0.75 1.08 0.026 7. BD ( 1) C 2 - H 7 /107. BD*( 1) C 1 - C 5 3.73 1.09 0.057 7. BD ( 1) C 2 - H 7 /110. BD*( 1) C 2 - C 3 0.75 1.08 0.026 7. BD ( 1) C 2 - H 7 /113. BD*( 1) C 3 - C 4 3.73 1.09 0.057 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.84 2.01 0.037 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.43 1.44 0.041 8. BD ( 1) C 3 - C 4 / 96. RY*( 1) N 12 0.66 2.36 0.035 8. BD ( 1) C 3 - C 4 / 97. RY*( 2) N 12 1.06 1.94 0.041 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 1.83 1.29 0.043 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 7 2.01 1.24 0.045 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 8 1.02 1.24 0.032 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - H 9 1.27 1.21 0.035 8. BD ( 1) C 3 - C 4 /116. BD*( 1) C 4 - N 12 0.80 1.20 0.028 8. BD ( 1) C 3 - C 4 /120. BD*( 1) H 10 - N 12 2.65 1.17 0.050 9. BD ( 1) C 3 - H 8 / 32. RY*( 1) C 2 1.17 1.80 0.041 9. BD ( 1) C 3 - H 8 / 52. RY*( 1) C 4 1.00 1.67 0.037 9. BD ( 1) C 3 - H 8 /106. BD*( 1) C 1 - C 2 3.46 1.08 0.055 9. BD ( 1) C 3 - H 8 /110. BD*( 1) C 2 - C 3 0.97 1.08 0.029 9. BD ( 1) C 3 - H 8 /113. BD*( 1) C 3 - C 4 0.87 1.09 0.027 9. BD ( 1) C 3 - H 8 /116. BD*( 1) C 4 - N 12 4.91 0.99 0.062 10. BD ( 1) C 4 - H 9 / 42. RY*( 1) C 3 1.30 1.82 0.044 10. BD ( 1) C 4 - H 9 / 96. RY*( 1) N 12 0.96 2.18 0.041 10. BD ( 1) C 4 - H 9 /110. BD*( 1) C 2 - C 3 3.31 1.12 0.054 10. BD ( 1) C 4 - H 9 /113. BD*( 1) C 3 - C 4 1.18 1.12 0.032 10. BD ( 1) C 4 - H 9 /119. BD*( 1) C 5 - N 12 5.21 1.02 0.065 11. BD ( 1) C 4 - N 12 / 43. RY*( 2) C 3 1.33 1.58 0.041 11. BD ( 1) C 4 - N 12 / 62. RY*( 1) C 5 2.00 2.02 0.057 11. BD ( 1) C 4 - N 12 / 63. RY*( 2) C 5 0.97 1.51 0.034 11. BD ( 1) C 4 - N 12 /113. BD*( 1) C 3 - C 4 0.89 1.43 0.032 11. BD ( 1) C 4 - N 12 /114. BD*( 1) C 3 - H 8 1.46 1.38 0.040 11. BD ( 1) C 4 - N 12 /118. BD*( 1) C 5 - H 11 1.30 1.35 0.037 11. BD ( 1) C 4 - N 12 /119. BD*( 1) C 5 - N 12 2.11 1.33 0.047 11. BD ( 1) C 4 - N 12 /120. BD*( 1) H 10 - N 12 0.74 1.31 0.028 12. BD ( 2) C 4 - N 12 / 46. RY*( 5) C 3 0.72 1.15 0.027 12. BD ( 2) C 4 - N 12 / 64. RY*( 3) C 5 2.48 1.58 0.059 12. BD ( 2) C 4 - N 12 /108. BD*( 2) C 1 - C 5 20.53 0.39 0.081 12. BD ( 2) C 4 - N 12 /111. BD*( 2) C 2 - C 3 6.98 0.40 0.048 13. BD ( 1) C 5 - H 11 / 22. RY*( 1) C 1 1.30 1.82 0.044 13. BD ( 1) C 5 - H 11 / 96. RY*( 1) N 12 0.96 2.18 0.041 13. BD ( 1) C 5 - H 11 /106. BD*( 1) C 1 - C 2 3.31 1.12 0.054 13. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 5 1.18 1.12 0.032 13. BD ( 1) C 5 - H 11 /116. BD*( 1) C 4 - N 12 5.21 1.02 0.065 14. BD ( 1) C 5 - N 12 / 23. RY*( 2) C 1 1.33 1.58 0.041 14. BD ( 1) C 5 - N 12 / 52. RY*( 1) C 4 2.00 2.02 0.057 14. BD ( 1) C 5 - N 12 / 54. RY*( 3) C 4 0.97 1.51 0.034 14. BD ( 1) C 5 - N 12 /107. BD*( 1) C 1 - C 5 0.89 1.43 0.032 14. BD ( 1) C 5 - N 12 /109. BD*( 1) C 1 - H 6 1.46 1.38 0.040 14. BD ( 1) C 5 - N 12 /115. BD*( 1) C 4 - H 9 1.30 1.35 0.037 14. BD ( 1) C 5 - N 12 /116. BD*( 1) C 4 - N 12 2.11 1.33 0.047 14. BD ( 1) C 5 - N 12 /120. BD*( 1) H 10 - N 12 0.74 1.31 0.028 15. BD ( 1) H 10 - N 12 / 52. RY*( 1) C 4 1.25 1.85 0.043 15. BD ( 1) H 10 - N 12 / 62. RY*( 1) C 5 1.25 1.85 0.043 15. BD ( 1) H 10 - N 12 /107. BD*( 1) C 1 - C 5 2.95 1.26 0.054 15. BD ( 1) H 10 - N 12 /113. BD*( 1) C 3 - C 4 2.95 1.26 0.054 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.65 10.78 0.119 16. CR ( 1) C 1 / 62. RY*( 1) C 5 0.74 11.22 0.081 16. CR ( 1) C 1 / 63. RY*( 2) C 5 0.91 10.71 0.088 16. CR ( 1) C 1 / 72. RY*( 1) H 6 0.56 10.65 0.069 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.65 10.63 0.075 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 7 0.54 10.57 0.067 16. CR ( 1) C 1 /118. BD*( 1) C 5 - H 11 0.71 10.55 0.078 16. CR ( 1) C 1 /119. BD*( 1) C 5 - N 12 0.53 10.53 0.067 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.72 10.79 0.121 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.72 10.79 0.121 17. CR ( 1) C 2 / 76. RY*( 1) H 7 0.55 10.66 0.069 17. CR ( 1) C 2 /107. BD*( 1) C 1 - C 5 0.63 10.64 0.074 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 6 0.60 10.58 0.072 17. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.63 10.64 0.074 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 8 0.60 10.58 0.072 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.65 10.78 0.119 18. CR ( 1) C 3 / 52. RY*( 1) C 4 0.74 11.22 0.081 18. CR ( 1) C 3 / 54. RY*( 3) C 4 0.91 10.71 0.088 18. CR ( 1) C 3 / 80. RY*( 1) H 8 0.56 10.65 0.069 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.65 10.63 0.075 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 7 0.54 10.57 0.067 18. CR ( 1) C 3 /115. BD*( 1) C 4 - H 9 0.71 10.55 0.078 18. CR ( 1) C 3 /116. BD*( 1) C 4 - N 12 0.53 10.53 0.067 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.54 10.84 0.115 19. CR ( 1) C 4 / 84. RY*( 1) H 9 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 /110. BD*( 1) C 2 - C 3 0.65 10.69 0.075 19. CR ( 1) C 4 /113. BD*( 1) C 3 - C 4 0.63 10.69 0.073 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 8 0.52 10.63 0.067 19. CR ( 1) C 4 /119. BD*( 1) C 5 - N 12 1.33 10.59 0.106 19. CR ( 1) C 4 /120. BD*( 1) H 10 - N 12 0.69 10.57 0.077 20. CR ( 1) C 5 / 23. RY*( 2) C 1 1.54 10.84 0.115 20. CR ( 1) C 5 / 92. RY*( 1) H 11 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 /106. BD*( 1) C 1 - C 2 0.65 10.69 0.075 20. CR ( 1) C 5 /107. BD*( 1) C 1 - C 5 0.63 10.69 0.073 20. CR ( 1) C 5 /109. BD*( 1) C 1 - H 6 0.52 10.63 0.067 20. CR ( 1) C 5 /116. BD*( 1) C 4 - N 12 1.33 10.59 0.106 20. CR ( 1) C 5 /120. BD*( 1) H 10 - N 12 0.69 10.57 0.077 21. CR ( 1) N 12 / 54. RY*( 3) C 4 2.41 14.91 0.169 21. CR ( 1) N 12 / 63. RY*( 2) C 5 2.41 14.91 0.169 108. BD*( 2) C 1 - C 5 / 26. RY*( 5) C 1 1.46 0.77 0.087 108. BD*( 2) C 1 - C 5 / 66. RY*( 5) C 5 1.10 1.37 0.101 111. BD*( 2) C 2 - C 3 / 36. RY*( 5) C 2 1.50 0.82 0.089 111. BD*( 2) C 2 - C 3 / 46. RY*( 5) C 3 1.45 0.75 0.083 117. BD*( 2) C 4 - N 12 / 46. RY*( 5) C 3 0.90 0.83 0.048 117. BD*( 2) C 4 - N 12 / 53. RY*( 2) C 4 3.76 1.25 0.120 117. BD*( 2) C 4 - N 12 / 98. RY*( 3) N 12 0.88 1.95 0.072 117. BD*( 2) C 4 - N 12 / 99. RY*( 4) N 12 1.49 0.95 0.066 117. BD*( 2) C 4 - N 12 /108. BD*( 2) C 1 - C 5 31.24 0.07 0.068 117. BD*( 2) C 4 - N 12 /111. BD*( 2) C 2 - C 3 50.25 0.08 0.090 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 -0.90379 118(v),114(v),107(g),63(v) 110(g),109(g),43(v),42(v) 112(g) 2. BD ( 1) C 1 - C 5 1.98297 -0.92649 120(v),112(v),106(g),33(v) 118(g),97(v),109(g),32(v) 119(g),96(v) 3. BD ( 2) C 1 - C 5 1.61442 -0.46666 111(v),117(v),99(v),108(g) 36(v) 4. BD ( 1) C 1 - H 6 1.97822 -0.71855 119(v),110(v),32(v),62(v) 106(g),107(g) 5. BD ( 1) C 2 - C 3 1.98249 -0.90379 115(v),109(v),113(g),54(v) 106(g),114(g),23(v),22(v) 112(g) 6. BD ( 2) C 2 - C 3 1.54877 -0.44891 117(v),108(v),56(v),26(v) 7. BD ( 1) C 2 - H 7 1.98141 -0.71806 107(v),113(v),22(v),42(v) 106(g),110(g) 8. BD ( 1) C 3 - C 4 1.98297 -0.92649 120(v),112(v),110(g),33(v) 115(g),97(v),114(g),32(v) 116(g),96(v) 9. BD ( 1) C 3 - H 8 1.97822 -0.71855 116(v),106(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - H 9 1.98154 -0.75115 119(v),110(v),42(v),113(g) 96(v) 11. BD ( 1) C 4 - N 12 1.98861 -1.06561 119(g),62(v),114(v),43(v) 118(v),63(v),113(g),120(g) 12. BD ( 2) C 4 - N 12 1.82445 -0.56812 108(v),111(v),64(v),46(v) 13. BD ( 1) C 5 - H 11 1.98154 -0.75115 116(v),106(v),22(v),107(g) 96(v) 14. BD ( 1) C 5 - N 12 1.98861 -1.06561 116(g),52(v),109(v),23(v) 115(v),54(v),107(g),120(g) 15. BD ( 1) H 10 - N 12 1.98630 -0.89230 107(v),113(v),52(v),62(v) 16. CR ( 1) C 1 1.99913 -10.26482 33(v),63(v),62(v),118(v) 110(v),72(v),112(v),119(v) 17. CR ( 1) C 2 1.99914 -10.27397 23(v),43(v),107(v),113(v) 109(v),114(v),76(v) 18. CR ( 1) C 3 1.99913 -10.26482 33(v),54(v),52(v),115(v) 106(v),80(v),112(v),116(v) 19. CR ( 1) C 4 1.99918 -10.32333 43(v),119(v),120(v),110(v) 113(g),97(v),84(v),114(v) 20. CR ( 1) C 5 1.99918 -10.32333 23(v),116(v),120(v),106(v) 107(g),97(v),92(v),109(v) 21. CR ( 1) N 12 1.99937 -14.46220 54(v),63(v) 22. RY*( 1) C 1 0.00470 1.06705 23. RY*( 2) C 1 0.00237 0.51525 24. RY*( 3) C 1 0.00036 1.72441 25. RY*( 4) C 1 0.00023 1.06869 26. RY*( 5) C 1 0.00020 0.58752 27. RY*( 6) C 1 0.00007 2.11830 28. RY*( 7) C 1 0.00004 2.91460 29. RY*( 8) C 1 0.00001 2.17012 30. RY*( 9) C 1 0.00000 1.53582 31. RY*( 10) C 1 0.00001 3.14682 32. RY*( 1) C 2 0.00524 1.08102 33. RY*( 2) C 2 0.00270 0.51745 34. RY*( 3) C 2 0.00055 1.72730 35. RY*( 4) C 2 0.00015 0.92237 36. RY*( 5) C 2 0.00010 0.65448 37. RY*( 6) C 2 0.00010 2.20844 38. RY*( 7) C 2 0.00005 3.28311 39. RY*( 8) C 2 0.00000 1.45123 40. RY*( 9) C 2 0.00001 2.81894 41. RY*( 10) C 2 0.00001 2.13007 42. RY*( 1) C 3 0.00470 1.06705 43. RY*( 2) C 3 0.00237 0.51525 44. RY*( 3) C 3 0.00036 1.73023 45. RY*( 4) C 3 0.00023 1.06869 46. RY*( 5) C 3 0.00019 0.58186 47. RY*( 6) C 3 0.00007 2.11830 48. RY*( 7) C 3 0.00004 2.91460 49. RY*( 8) C 3 0.00001 2.32007 50. RY*( 9) C 3 0.00000 1.53582 51. RY*( 10) C 3 0.00001 2.99687 52. RY*( 1) C 4 0.00574 0.95546 53. RY*( 2) C 4 0.00295 1.00695 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 1.19577 57. RY*( 6) C 4 0.00020 2.04845 58. RY*( 7) C 4 0.00007 3.61290 59. RY*( 8) C 4 0.00001 2.35679 60. RY*( 9) C 4 0.00001 2.12334 61. RY*( 10) C 4 0.00000 1.57810 62. RY*( 1) C 5 0.00574 0.95546 63. RY*( 2) C 5 0.00270 0.44757 64. RY*( 3) C 5 0.00186 1.01615 65. RY*( 4) C 5 0.00044 0.92556 66. RY*( 5) C 5 0.00038 1.19212 67. RY*( 6) C 5 0.00020 2.04845 68. RY*( 7) C 5 0.00007 3.61290 69. RY*( 8) C 5 0.00001 2.35679 70. RY*( 9) C 5 0.00001 2.12334 71. RY*( 10) C 5 0.00000 1.57810 72. RY*( 1) H 6 0.00048 0.38901 73. RY*( 2) H 6 0.00008 2.04666 74. RY*( 3) H 6 0.00005 2.33963 75. RY*( 4) H 6 0.00001 2.83979 76. RY*( 1) H 7 0.00058 0.38831 77. RY*( 2) H 7 0.00006 2.04419 78. RY*( 3) H 7 0.00005 2.34667 79. RY*( 4) H 7 0.00001 2.83992 80. RY*( 1) H 8 0.00048 0.38901 81. RY*( 2) H 8 0.00008 2.04666 82. RY*( 3) H 8 0.00005 2.33963 83. RY*( 4) H 8 0.00001 2.83979 84. RY*( 1) H 9 0.00053 0.36216 85. RY*( 2) H 9 0.00008 2.02041 86. RY*( 3) H 9 0.00003 2.43342 87. RY*( 4) H 9 0.00001 2.70225 88. RY*( 1) H 10 0.00145 0.36027 89. RY*( 2) H 10 0.00027 2.02720 90. RY*( 3) H 10 0.00013 2.31334 91. RY*( 4) H 10 0.00001 2.81652 92. RY*( 1) H 11 0.00053 0.36216 93. RY*( 2) H 11 0.00008 2.02041 94. RY*( 3) H 11 0.00003 2.43342 95. RY*( 4) H 11 0.00001 2.70225 96. RY*( 1) N 12 0.00346 1.43272 97. RY*( 2) N 12 0.00148 1.01365 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 1.27931 101. RY*( 6) N 12 0.00012 2.14164 102. RY*( 7) N 12 0.00003 2.60773 103. RY*( 8) N 12 0.00001 2.17030 104. RY*( 9) N 12 0.00000 1.50474 105. RY*( 10) N 12 0.00000 3.22438 106. BD*( 1) C 1 - C 2 0.01389 0.36485 107. BD*( 1) C 1 - C 5 0.01345 0.36726 108. BD*( 2) C 1 - C 5 0.23351 -0.17792 111(v),117(v),26(g),66(g) 109. BD*( 1) C 1 - H 6 0.00994 0.30953 110. BD*( 1) C 2 - C 3 0.01389 0.36485 111. BD*( 2) C 2 - C 3 0.24958 -0.16847 108(v),117(v),36(g),46(g) 112. BD*( 1) C 2 - H 7 0.01065 0.31017 113. BD*( 1) C 3 - C 4 0.01345 0.36726 114. BD*( 1) C 3 - H 8 0.00994 0.30953 115. BD*( 1) C 4 - H 9 0.00961 0.28659 116. BD*( 1) C 4 - N 12 0.01982 0.26868 117. BD*( 2) C 4 - N 12 0.51971 -0.24687 111(v),108(v),53(g),99(g) 46(v),98(g) 118. BD*( 1) C 5 - H 11 0.00961 0.28659 119. BD*( 1) C 5 - N 12 0.01982 0.26868 120. BD*( 1) H 10 - N 12 0.01424 0.24491 ------------------------------- Total Lewis 40.77813 ( 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-267|SP|RB3LYP|6-31G(d,p)|C5H6N1(1+)|AG3611| 13-Oct-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Py ridinium_OPT_SYMM||1,1|C,0,0.,1.211696,-0.71674498|C,0,0.,0.,-1.415546 06|C,0,0.,-1.211696,-0.71674498|C,0,0.,-1.19019975,0.66694508|C,0,0.,1 .19019975,0.66694508|H,0,0.,2.1636324,-1.23426861|H,0,0.,0.,-2.5007550 1|H,0,0.,-2.1636324,-1.23426861|H,0,0.,-2.0794819,1.28547594|H,0,0.,0. ,2.32595698|H,0,0.,2.0794819,1.28547594|N,0,0.,0.,1.30903693||Version= EM64W-G09RevD.01|State=1-A1|HF=-248.668074|RMSD=2.598e-009|Dipole=0.,0 .,0.7367922|Quadrupole=-8.3074722,2.7550401,5.5524321,0.,0.,0.|PG=C02V [C2(H1C1N1H1),SGV(C4H4)]||@ THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 17:30:32 2013.