Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3412. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\jg2710\3rd year\Y3C\Week 2\Pyridinium\JG2710_PY_FREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=ultrafine scf= conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; -------------- jg2710_py_freq -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.21171 -0.71675 C 0. 1.19024 0.66692 C 0. -1.19024 0.66692 C 0. -1.21171 -0.71675 C 0. 0. -1.41546 H 0. 2.16343 -1.2347 H 0. 2.07942 1.28561 H 0. 0. 2.32595 H 0. -2.07942 1.28561 H 0. -2.16343 -1.2347 H 0. 0. -2.5007 N 0. 0. 1.30908 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.211712 -0.716747 2 6 0 0.000000 1.190242 0.666924 3 6 0 0.000000 -1.190242 0.666924 4 6 0 0.000000 -1.211712 -0.716747 5 6 0 0.000000 0.000000 -1.415459 6 1 0 0.000000 2.163433 -1.234696 7 1 0 0.000000 2.079419 1.285610 8 1 0 0.000000 0.000000 2.325953 9 1 0 0.000000 -2.079419 1.285610 10 1 0 0.000000 -2.163433 -1.234696 11 1 0 0.000000 0.000000 -2.500702 12 7 0 0.000000 0.000000 1.309077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383838 0.000000 3 C 2.771990 2.380484 0.000000 4 C 2.423424 2.771990 1.383838 0.000000 5 C 1.398730 2.398540 2.398540 1.398730 0.000000 6 H 1.083533 2.136179 3.855294 3.414656 2.170972 7 H 2.182281 1.083240 3.327680 3.852399 3.408776 8 H 3.275098 2.041826 2.041826 3.275098 3.741412 9 H 3.852399 3.327680 1.083240 2.182281 3.408776 10 H 3.414656 3.855294 2.136179 1.083533 2.170972 11 H 2.156558 3.383863 3.383863 2.156558 1.085243 12 N 2.360553 1.352419 1.352419 2.360553 2.724536 6 7 8 9 10 6 H 0.000000 7 H 2.521706 0.000000 8 H 4.166373 2.325144 0.000000 9 H 4.934950 4.158838 2.325144 0.000000 10 H 4.326866 4.934950 4.166373 2.521706 0.000000 11 H 2.506634 4.319739 4.826655 4.319739 2.506634 12 N 3.339345 2.079551 1.016876 2.079551 3.339345 11 12 11 H 0.000000 12 N 3.809779 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 1.211712 -0.716747 2 6 0 0.000000 1.190242 0.666924 3 6 0 0.000000 -1.190242 0.666924 4 6 0 0.000000 -1.211712 -0.716747 5 6 0 0.000000 0.000000 -1.415459 6 1 0 0.000000 2.163433 -1.234696 7 1 0 0.000000 2.079419 1.285610 8 1 0 0.000000 0.000000 2.325953 9 1 0 0.000000 -2.079419 1.285610 10 1 0 0.000000 -2.163433 -1.234696 11 1 0 0.000000 0.000000 -2.500702 12 7 0 0.000000 0.000000 1.309077 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831692 5.6655271 2.8618719 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 215.9885650162 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 9.11D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668060917 A.U. after 15 cycles NFock= 15 Conv=0.23D-09 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.63690 -10.45807 -10.45806 -10.41807 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21399 -1.02631 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79009 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65086 -0.64062 -0.57739 -0.57433 -0.50847 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25841 -0.22034 -0.12817 -0.07316 -0.05980 Alpha virt. eigenvalues -- -0.04343 -0.03531 -0.00499 0.01205 0.06131 Alpha virt. eigenvalues -- 0.08174 0.09930 0.10521 0.22792 0.25360 Alpha virt. eigenvalues -- 0.31051 0.32155 0.34488 0.36223 0.38380 Alpha virt. eigenvalues -- 0.38782 0.39754 0.40257 0.41022 0.43119 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63202 0.64883 0.70354 0.71889 Alpha virt. eigenvalues -- 0.76127 0.78771 0.86484 0.90177 0.94544 Alpha virt. eigenvalues -- 0.96121 1.01904 1.05306 1.05616 1.17129 Alpha virt. eigenvalues -- 1.17285 1.19579 1.19721 1.22933 1.27444 Alpha virt. eigenvalues -- 1.49193 1.52415 1.55290 1.67957 1.68147 Alpha virt. eigenvalues -- 1.74584 1.75802 1.76379 1.76529 1.77670 Alpha virt. eigenvalues -- 1.81692 1.87589 1.91155 2.06878 2.08232 Alpha virt. eigenvalues -- 2.13637 2.15860 2.16469 2.19600 2.20174 Alpha virt. eigenvalues -- 2.20811 2.22522 2.22923 2.26428 2.26479 Alpha virt. eigenvalues -- 2.27923 2.36176 2.39382 2.39821 2.45313 Alpha virt. eigenvalues -- 2.57584 2.60413 2.61735 2.83152 2.85810 Alpha virt. eigenvalues -- 2.90814 3.03117 3.03178 3.04319 3.17194 Alpha virt. eigenvalues -- 3.28334 3.32208 3.75444 3.86415 3.94837 Alpha virt. eigenvalues -- 3.98237 4.13668 4.22312 4.57601 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -14.63690 -10.45807 -10.45806 -10.41807 -10.40822 1 1 C 1S 0.00000 0.00414 0.00412 0.02693 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 -0.00654 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 0.00004 0.70202 0.70193 -0.00020 -0.00443 17 2S 0.00020 0.03496 0.03434 -0.00012 -0.00049 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00028 -0.00081 -0.00071 0.00003 -0.00001 20 2PZ 0.00017 0.00018 0.00032 0.00007 0.00026 21 3S -0.00029 -0.00893 -0.00548 -0.00196 0.00406 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00003 0.00053 -0.00194 0.00080 -0.00090 24 3PZ -0.00028 0.00389 -0.00059 0.00059 -0.00139 25 4XX -0.00002 -0.00675 -0.00698 -0.00004 -0.00004 26 4YY 0.00012 -0.00637 -0.00614 0.00001 -0.00014 27 4ZZ 0.00009 -0.00639 -0.00636 0.00006 -0.00033 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 -0.00002 -0.00011 -0.00014 0.00002 0.00001 31 3 C 1S 0.00004 -0.70202 0.70193 -0.00020 0.00443 32 2S 0.00020 -0.03496 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 0.00053 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 0.00014 -0.00002 0.00001 46 4 C 1S 0.00000 -0.00414 0.00412 0.02693 -0.70199 47 2S 0.00009 0.00012 0.00011 0.00081 -0.03518 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00003 0.00001 -0.00030 -0.00030 50 2PZ -0.00003 0.00018 -0.00029 0.00013 -0.00024 51 3S -0.00038 -0.00444 -0.00032 0.00691 0.01070 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00029 0.00026 -0.00173 0.00355 0.00200 54 3PZ -0.00014 -0.00316 0.00036 0.00033 0.00101 55 4XX 0.00000 0.00013 -0.00009 -0.00045 0.00677 56 4YY -0.00004 0.00025 -0.00027 -0.00070 0.00654 57 4ZZ -0.00008 0.00028 -0.00035 -0.00060 0.00644 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00006 -0.00002 -0.00003 0.00013 0.00000 61 5 C 1S 0.00000 0.00000 -0.00002 0.99208 0.00000 62 2S -0.00001 0.00000 -0.00038 0.04947 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00008 0.00000 0.00000 -0.00036 65 2PZ 0.00000 0.00000 -0.00003 0.00042 0.00000 66 3S 0.00043 0.00000 0.00295 -0.01749 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00142 0.00000 0.00000 0.00221 69 3PZ 0.00024 0.00000 0.00188 -0.00432 0.00000 70 4XX 0.00000 0.00000 -0.00011 -0.00952 0.00000 71 4YY -0.00001 0.00000 0.00011 -0.00907 0.00000 72 4ZZ -0.00001 0.00000 0.00013 -0.00910 0.00000 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 0.00000 0.00009 0.00000 0.00000 -0.00015 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 -0.00003 -0.00046 -0.00018 -0.00002 0.00000 82 2S 0.00011 0.00030 0.00213 -0.00008 0.00021 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00008 0.00018 0.00013 0.00000 -0.00004 85 3PZ 0.00000 -0.00005 0.00002 -0.00003 -0.00003 86 8 H 1S 0.00032 0.00000 -0.00010 0.00003 0.00000 87 2S -0.00062 0.00000 -0.00047 0.00005 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00023 0.00000 0.00000 0.00006 90 3PZ -0.00003 0.00000 -0.00021 -0.00001 0.00000 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 0.00000 0.00004 -0.00008 0.00004 0.00034 97 2S -0.00011 -0.00017 -0.00045 0.00072 -0.00066 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00002 -0.00008 0.00008 0.00006 0.00012 100 3PZ 0.00000 0.00002 0.00004 0.00005 0.00006 101 11 H 1S 0.00001 0.00000 0.00002 -0.00050 0.00000 102 2S 0.00005 0.00000 0.00064 0.00081 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00002 105 3PZ 0.00000 0.00000 -0.00002 -0.00019 0.00000 106 12 N 1S 0.99262 0.00000 -0.00021 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120 4YZ 0.00000 0.00000 0.00000 -0.00007 0.00000 91 92 93 94 95 91 9 H 1S 0.21570 92 2S 0.08464 0.08790 93 3PX 0.00000 0.00000 0.00017 94 3PY 0.00000 0.00000 0.00000 0.00046 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 96 10 H 1S -0.00001 -0.00059 0.00000 0.00000 0.00000 97 2S -0.00045 -0.00196 0.00000 0.00000 -0.00002 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00020 0.00000 0.00000 0.00000 107 2S -0.00013 -0.00308 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY -0.00044 -0.00560 0.00000 0.00002 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00373 -0.01356 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 113 3PY -0.00368 -0.01173 0.00000 0.00016 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 115 4XX 0.00000 0.00010 0.00000 0.00000 0.00000 116 4YY 0.00022 0.00084 0.00000 0.00001 0.00000 117 4ZZ -0.00001 -0.00030 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.21558 97 2S 0.08863 0.09361 98 3PX 0.00000 0.00000 0.00016 99 3PY 0.00000 0.00000 0.00000 0.00048 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 101 11 H 1S -0.00001 -0.00074 0.00000 0.00000 0.00000 102 2S -0.00071 -0.00304 0.00000 -0.00003 -0.00001 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 0.00000 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 101 102 103 104 105 101 11 H 1S 0.21691 102 2S 0.09033 0.09833 103 3PX 0.00000 0.00000 0.00013 104 3PY 0.00000 0.00000 0.00000 0.00011 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00059 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00001 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PZ 0.00000 -0.00002 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 0.00001 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 106 107 108 109 110 106 12 N 1S 2.05959 107 2S -0.02612 0.39515 108 2PX 0.00000 0.00000 0.58132 109 2PY 0.00000 0.00000 0.00000 0.51848 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.52729 111 3S -0.03648 0.36085 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.20247 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11398 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.12902 115 4XX -0.00044 -0.01098 0.00000 0.00000 0.00000 116 4YY -0.00077 -0.00246 0.00000 0.00000 0.00000 117 4ZZ -0.00072 -0.00389 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.56180 112 3PX 0.00000 0.26321 113 3PY 0.00000 0.00000 0.09687 114 3PZ 0.00000 0.00000 0.00000 0.12055 115 4XX -0.01307 0.00000 0.00000 0.00000 0.00096 116 4YY -0.00455 0.00000 0.00000 0.00000 0.00008 117 4ZZ -0.00324 0.00000 0.00000 0.00000 0.00007 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00146 117 4ZZ -0.00026 0.00134 118 4XY 0.00000 0.00000 0.00115 119 4XZ 0.00000 0.00000 0.00000 0.00026 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00096 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71804 3 2PX 0.55022 4 2PY 0.77758 5 2PZ 0.75382 6 3S 0.53749 7 3PX 0.38292 8 3PY 0.23992 9 3PZ 0.15724 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 1.99174 17 2S 0.73180 18 2PX 0.54812 19 2PY 0.71274 20 2PZ 0.78621 21 3S 0.38603 22 3PX 0.34478 23 3PY 0.11006 24 3PZ 0.19903 25 4XX -0.02558 26 4YY 0.00197 27 4ZZ 0.00156 28 4XY 0.00630 29 4XZ 0.00668 30 4YZ 0.01980 31 3 C 1S 1.99174 32 2S 0.73180 33 2PX 0.54812 34 2PY 0.71274 35 2PZ 0.78621 36 3S 0.38603 37 3PX 0.34478 38 3PY 0.11006 39 3PZ 0.19903 40 4XX -0.02558 41 4YY 0.00197 42 4ZZ 0.00156 43 4XY 0.00630 44 4XZ 0.00668 45 4YZ 0.01980 46 4 C 1S 1.99192 47 2S 0.71804 48 2PX 0.55022 49 2PY 0.77758 50 2PZ 0.75382 51 3S 0.53749 52 3PX 0.38292 53 3PY 0.23992 54 3PZ 0.15724 55 4XX -0.02447 56 4YY 0.00227 57 4ZZ 0.00087 58 4XY 0.00312 59 4XZ 0.00403 60 4YZ 0.01058 61 5 C 1S 1.99196 62 2S 0.73012 63 2PX 0.49068 64 2PY 0.76745 65 2PZ 0.78439 66 3S 0.51113 67 3PX 0.34585 68 3PY 0.15090 69 3PZ 0.23854 70 4XX -0.02453 71 4YY 0.00055 72 4ZZ 0.00148 73 4XY 0.00532 74 4XZ 0.00283 75 4YZ 0.01170 76 6 H 1S 0.52520 77 2S 0.27208 78 3PX 0.00234 79 3PY 0.00736 80 3PZ 0.00350 81 7 H 1S 0.52516 82 2S 0.25050 83 3PX 0.00234 84 3PY 0.00689 85 3PZ 0.00368 86 8 H 1S 0.50274 87 2S 0.13003 88 3PX 0.00564 89 3PY 0.00339 90 3PZ 0.01615 91 9 H 1S 0.52516 92 2S 0.25050 93 3PX 0.00234 94 3PY 0.00689 95 3PZ 0.00368 96 10 H 1S 0.52520 97 2S 0.27208 98 3PX 0.00234 99 3PY 0.00736 100 3PZ 0.00350 101 11 H 1S 0.52692 102 2S 0.26962 103 3PX 0.00198 104 3PY 0.00177 105 3PZ 0.00909 106 12 N 1S 1.99167 107 2S 0.78055 108 2PX 0.85528 109 2PY 0.84462 110 2PZ 0.84858 111 3S 0.89280 112 3PX 0.57951 113 3PY 0.29383 114 3PZ 0.38787 115 4XX -0.02552 116 4YY 0.00441 117 4ZZ -0.00192 118 4XY 0.00943 119 4XZ 0.00179 120 4YZ 0.00970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.781444 0.544372 -0.035865 -0.018861 0.514060 0.384663 2 C 0.544372 4.712183 -0.053536 -0.035865 -0.034422 -0.034452 3 C -0.035865 -0.053536 4.712183 0.544372 -0.034422 0.000292 4 C -0.018861 -0.035865 0.544372 4.781444 0.514060 0.003884 5 C 0.514060 -0.034422 -0.034422 0.514060 4.757778 -0.026777 6 H 0.384663 -0.034452 0.000292 0.003884 -0.026777 0.487327 7 H -0.024917 0.382042 0.003086 0.000146 0.003233 -0.003077 8 H 0.003909 -0.027770 -0.027770 0.003909 -0.000051 -0.000105 9 H 0.000146 0.003086 0.382042 -0.024917 0.003233 0.000009 10 H 0.003884 0.000292 -0.034452 0.384663 -0.026777 -0.000109 11 H -0.034069 0.004486 0.004486 -0.034069 0.381148 -0.004567 12 N -0.013199 0.360817 0.360817 -0.013199 -0.042681 0.003384 7 8 9 10 11 12 1 C -0.024917 0.003909 0.000146 0.003884 -0.034069 -0.013199 2 C 0.382042 -0.027770 0.003086 0.000292 0.004486 0.360817 3 C 0.003086 -0.027770 0.382042 -0.034452 0.004486 0.360817 4 C 0.000146 0.003909 -0.024917 0.384663 -0.034069 -0.013199 5 C 0.003233 -0.000051 0.003233 -0.026777 0.381148 -0.042681 6 H -0.003077 -0.000105 0.000009 -0.000109 -0.004567 0.003384 7 H 0.473724 -0.004808 -0.000135 0.000009 -0.000107 -0.040621 8 H -0.004808 0.358365 -0.004808 -0.000105 0.000013 0.357177 9 H -0.000135 -0.004808 0.473724 -0.003077 -0.000107 -0.040621 10 H 0.000009 -0.000105 -0.003077 0.487327 -0.004567 0.003384 11 H -0.000107 0.000013 -0.000107 -0.004567 0.496743 -0.000012 12 N -0.040621 0.357177 -0.040621 0.003384 -0.000012 6.537353 Mulliken charges: 1 1 C -0.105564 2 C 0.178768 3 C 0.178768 4 C -0.105564 5 C -0.008381 6 H 0.189528 7 H 0.211425 8 H 0.342045 9 H 0.211425 10 H 0.189528 11 H 0.190622 12 N -0.472598 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083963 2 C 0.390193 3 C 0.390193 4 C 0.083963 5 C 0.182241 12 N -0.130554 Electronic spatial extent (au): = 433.1672 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8723 Tot= 1.8723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4044 YY= -20.5270 ZZ= -16.7605 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1738 YY= 3.7036 ZZ= 7.4701 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.2121 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7580 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8374 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.0052 YYYY= -204.4165 ZZZZ= -173.6014 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7600 XXZZ= -51.4860 YYZZ= -64.6868 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.159885650162D+02 E-N=-9.985003939988D+02 KE= 2.461911080442D+02 Symmetry A1 KE= 1.602107768051D+02 Symmetry A2 KE= 2.340122657417D+00 Symmetry B1 KE= 5.025467306817D+00 Symmetry B2 KE= 7.861474127487D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.636900 21.955753 2 (B2)--O -10.458073 15.881387 3 (A1)--O -10.458062 15.880043 4 (A1)--O -10.418065 15.880699 5 (B2)--O -10.408223 15.879621 6 (A1)--O -10.408209 15.881302 7 (A1)--O -1.213994 1.925748 8 (A1)--O -1.026306 1.624846 9 (B2)--O -0.993206 1.710507 10 (A1)--O -0.864059 1.613257 11 (B2)--O -0.859820 1.633093 12 (A1)--O -0.790092 1.277434 13 (B2)--O -0.705949 1.536600 14 (A1)--O -0.699528 1.384846 15 (A1)--O -0.665891 1.246256 16 (B2)--O -0.650855 1.253466 17 (B1)--O -0.640619 1.272454 18 (B2)--O -0.577391 1.412696 19 (A1)--O -0.574327 1.435203 20 (B1)--O -0.508471 1.240280 21 (A2)--O -0.478861 1.170061 22 (B1)--V -0.258412 1.578140 23 (A2)--V -0.220343 1.413755 24 (A1)--V -0.128169 1.051216 25 (B1)--V -0.073164 1.755232 26 (A1)--V -0.059801 1.099235 27 (B2)--V -0.043430 1.025900 28 (A1)--V -0.035311 1.470052 29 (B2)--V -0.004986 1.370211 30 (A1)--V 0.012046 1.303619 31 (A1)--V 0.061311 1.531466 32 (B2)--V 0.081738 1.730885 33 (B2)--V 0.099297 1.591998 34 (A1)--V 0.105213 1.609366 35 (B2)--V 0.227920 1.389520 36 (A1)--V 0.253600 1.890110 37 (B1)--V 0.310508 1.989805 38 (B2)--V 0.321550 2.108319 39 (A1)--V 0.344875 2.347757 40 (A1)--V 0.362233 2.140652 41 (A2)--V 0.383796 1.979101 42 (A1)--V 0.387825 2.139478 43 (B1)--V 0.397545 2.044968 44 (B2)--V 0.402575 2.231673 45 (A1)--V 0.410217 2.004703 46 (B2)--V 0.431194 2.384156 47 (A2)--V 0.457042 2.143278 48 (B1)--V 0.490043 2.277602 49 (B1)--V 0.590521 2.572851 50 (A1)--V 0.605665 2.748848 51 (B2)--V 0.611280 2.490028 52 (A1)--V 0.622638 2.473900 53 (A1)--V 0.632020 2.557125 54 (B2)--V 0.648834 2.414531 55 (B2)--V 0.703536 2.649235 56 (A1)--V 0.718893 2.443802 57 (A1)--V 0.761268 2.395570 58 (B2)--V 0.787714 2.633225 59 (B2)--V 0.864839 2.103506 60 (A1)--V 0.901770 2.262992 61 (A1)--V 0.945436 2.190656 62 (B2)--V 0.961212 2.311392 63 (A2)--V 1.019037 2.410570 64 (B1)--V 1.053064 2.375048 65 (A1)--V 1.056158 2.390380 66 (B1)--V 1.171288 2.512648 67 (A2)--V 1.172852 2.514216 68 (A2)--V 1.195789 2.565268 69 (B1)--V 1.197209 2.560522 70 (B2)--V 1.229333 2.504634 71 (A1)--V 1.274441 2.701037 72 (A1)--V 1.491926 2.802350 73 (A1)--V 1.524147 2.923481 74 (B2)--V 1.552899 3.146850 75 (B2)--V 1.679567 3.315707 76 (A1)--V 1.681474 3.307619 77 (A1)--V 1.745837 3.336384 78 (A2)--V 1.758024 3.034950 79 (A1)--V 1.763793 3.217423 80 (B1)--V 1.765290 3.038617 81 (B2)--V 1.776703 3.354763 82 (B1)--V 1.816924 2.999344 83 (B2)--V 1.875892 3.521417 84 (A1)--V 1.911546 3.632738 85 (B1)--V 2.068776 3.530489 86 (A2)--V 2.082323 3.568660 87 (B2)--V 2.136373 3.542780 88 (B1)--V 2.158602 3.273227 89 (A1)--V 2.164693 3.581249 90 (A2)--V 2.195998 3.328982 91 (B2)--V 2.201735 3.533807 92 (B1)--V 2.208105 3.340322 93 (B2)--V 2.225224 3.616268 94 (A1)--V 2.229232 3.865916 95 (A1)--V 2.264281 4.057371 96 (B2)--V 2.264787 3.995142 97 (A1)--V 2.279226 3.955320 98 (B2)--V 2.361758 3.925246 99 (A2)--V 2.393819 3.605803 100 (B1)--V 2.398213 3.621931 101 (A2)--V 2.453128 3.968495 102 (B1)--V 2.575836 3.863461 103 (B2)--V 2.604132 4.211120 104 (A1)--V 2.617346 4.348915 105 (A1)--V 2.831522 4.509149 106 (B2)--V 2.858103 4.519836 107 (A1)--V 2.908137 5.107901 108 (A1)--V 3.031174 5.214452 109 (B2)--V 3.031777 4.841514 110 (A1)--V 3.043192 4.924390 111 (B2)--V 3.171942 5.103276 112 (A1)--V 3.283336 5.580395 113 (B2)--V 3.322080 5.441074 114 (A1)--V 3.754436 6.116400 115 (A1)--V 3.864148 10.122370 116 (B2)--V 3.948365 10.123526 117 (A1)--V 3.982374 10.170656 118 (A1)--V 4.136677 9.764216 119 (B2)--V 4.223115 9.848755 120 (A1)--V 4.576012 9.877907 Total kinetic energy from orbitals= 2.461911080442D+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: jg2710_py_freq 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 -10.26443 2 C 1 S Val( 2S) 0.98865 -0.39722 3 C 1 S Ryd( 3S) 0.00068 0.97787 4 C 1 S Ryd( 4S) 0.00002 3.85855 5 C 1 px Val( 2p) 0.95417 -0.31078 6 C 1 px Ryd( 3p) 0.00024 0.42471 7 C 1 py Val( 2p) 1.19945 -0.26452 8 C 1 py Ryd( 3p) 0.00507 0.82182 9 C 1 pz Val( 2p) 1.08637 -0.25538 10 C 1 pz Ryd( 3p) 0.00477 0.60351 11 C 1 dxy Ryd( 3d) 0.00046 1.69915 12 C 1 dxz Ryd( 3d) 0.00040 1.72398 13 C 1 dyz Ryd( 3d) 0.00052 2.32734 14 C 1 dx2y2 Ryd( 3d) 0.00052 2.17755 15 C 1 dz2 Ryd( 3d) 0.00063 2.25330 16 C 2 S Cor( 1S) 1.99918 -10.32289 17 C 2 S Val( 2S) 0.95221 -0.40571 18 C 2 S Ryd( 3S) 0.00159 0.76053 19 C 2 S Ryd( 4S) 0.00008 3.79153 20 C 2 px Val( 2p) 0.89272 -0.33293 21 C 2 px Ryd( 3p) 0.00124 0.38493 22 C 2 py Val( 2p) 0.99144 -0.24983 23 C 2 py Ryd( 3p) 0.00563 0.70081 24 C 2 pz Val( 2p) 1.07427 -0.26272 25 C 2 pz Ryd( 3p) 0.00665 0.53559 26 C 2 dxy Ryd( 3d) 0.00081 1.69418 27 C 2 dxz Ryd( 3d) 0.00068 1.70627 28 C 2 dyz Ryd( 3d) 0.00123 2.34515 29 C 2 dx2y2 Ryd( 3d) 0.00063 2.12541 30 C 2 dz2 Ryd( 3d) 0.00062 2.24174 31 C 3 S Cor( 1S) 1.99918 -10.32289 32 C 3 S Val( 2S) 0.95221 -0.40571 33 C 3 S Ryd( 3S) 0.00159 0.76053 34 C 3 S Ryd( 4S) 0.00008 3.79153 35 C 3 px Val( 2p) 0.89272 -0.33293 36 C 3 px Ryd( 3p) 0.00124 0.38493 37 C 3 py Val( 2p) 0.99144 -0.24983 38 C 3 py Ryd( 3p) 0.00563 0.70081 39 C 3 pz Val( 2p) 1.07427 -0.26272 40 C 3 pz Ryd( 3p) 0.00665 0.53559 41 C 3 dxy Ryd( 3d) 0.00081 1.69418 42 C 3 dxz Ryd( 3d) 0.00068 1.70627 43 C 3 dyz Ryd( 3d) 0.00123 2.34515 44 C 3 dx2y2 Ryd( 3d) 0.00063 2.12541 45 C 3 dz2 Ryd( 3d) 0.00062 2.24174 46 C 4 S Cor( 1S) 1.99912 -10.26443 47 C 4 S Val( 2S) 0.98865 -0.39722 48 C 4 S Ryd( 3S) 0.00068 0.97787 49 C 4 S Ryd( 4S) 0.00002 3.85855 50 C 4 px Val( 2p) 0.95417 -0.31078 51 C 4 px Ryd( 3p) 0.00024 0.42471 52 C 4 py Val( 2p) 1.19945 -0.26452 53 C 4 py Ryd( 3p) 0.00507 0.82182 54 C 4 pz Val( 2p) 1.08637 -0.25538 55 C 4 pz Ryd( 3p) 0.00477 0.60351 56 C 4 dxy Ryd( 3d) 0.00046 1.69915 57 C 4 dxz Ryd( 3d) 0.00040 1.72398 58 C 4 dyz Ryd( 3d) 0.00052 2.32734 59 C 4 dx2y2 Ryd( 3d) 0.00052 2.17755 60 C 4 dz2 Ryd( 3d) 0.00063 2.25330 61 C 5 S Cor( 1S) 1.99913 -10.27362 62 C 5 S Val( 2S) 0.99093 -0.39716 63 C 5 S Ryd( 3S) 0.00058 0.96774 64 C 5 S Ryd( 4S) 0.00003 3.85150 65 C 5 px Val( 2p) 0.84322 -0.30726 66 C 5 px Ryd( 3p) 0.00009 0.42494 67 C 5 py Val( 2p) 1.04571 -0.24039 68 C 5 py Ryd( 3p) 0.00423 0.50537 69 C 5 pz Val( 2p) 1.22952 -0.26779 70 C 5 pz Ryd( 3p) 0.00617 0.92304 71 C 5 dxy Ryd( 3d) 0.00046 1.72791 72 C 5 dxz Ryd( 3d) 0.00049 1.68094 73 C 5 dyz Ryd( 3d) 0.00070 2.23430 74 C 5 dx2y2 Ryd( 3d) 0.00040 2.19141 75 C 5 dz2 Ryd( 3d) 0.00072 2.30620 76 H 6 S Val( 1S) 0.70178 -0.06343 77 H 6 S Ryd( 2S) 0.00048 0.39264 78 H 6 px Ryd( 2p) 0.00008 2.04666 79 H 6 py Ryd( 2p) 0.00033 2.72962 80 H 6 pz Ryd( 2p) 0.00014 2.45260 81 H 7 S Val( 1S) 0.71397 -0.09384 82 H 7 S Ryd( 2S) 0.00053 0.36561 83 H 7 px Ryd( 2p) 0.00008 2.02041 84 H 7 py Ryd( 2p) 0.00034 2.67535 85 H 7 pz Ryd( 2p) 0.00015 2.46349 86 H 8 S Val( 1S) 0.51476 -0.05934 87 H 8 S Ryd( 2S) 0.00143 0.36252 88 H 8 px Ryd( 2p) 0.00027 2.02723 89 H 8 py Ryd( 2p) 0.00013 2.31335 90 H 8 pz Ryd( 2p) 0.00062 2.82978 91 H 9 S Val( 1S) 0.71397 -0.09384 92 H 9 S Ryd( 2S) 0.00053 0.36561 93 H 9 px Ryd( 2p) 0.00008 2.02041 94 H 9 py Ryd( 2p) 0.00034 2.67535 95 H 9 pz Ryd( 2p) 0.00015 2.46349 96 H 10 S Val( 1S) 0.70178 -0.06343 97 H 10 S Ryd( 2S) 0.00048 0.39264 98 H 10 px Ryd( 2p) 0.00008 2.04666 99 H 10 py Ryd( 2p) 0.00033 2.72962 100 H 10 pz Ryd( 2p) 0.00014 2.45260 101 H 11 S Val( 1S) 0.70719 -0.06365 102 H 11 S Ryd( 2S) 0.00057 0.39415 103 H 11 px Ryd( 2p) 0.00006 2.04417 104 H 11 py Ryd( 2p) 0.00005 2.34669 105 H 11 pz Ryd( 2p) 0.00044 2.84061 106 N 12 S Cor( 1S) 1.99937 -14.46171 107 N 12 S Val( 2S) 1.25149 -0.77664 108 N 12 S Ryd( 3S) 0.00022 1.20549 109 N 12 S Ryd( 4S) 0.00002 3.75698 110 N 12 px Val( 2p) 1.45193 -0.48744 111 N 12 px Ryd( 3p) 0.00050 0.55153 112 N 12 py Val( 2p) 1.31859 -0.48421 113 N 12 py Ryd( 3p) 0.00179 0.84380 114 N 12 pz Val( 2p) 1.44556 -0.49497 115 N 12 pz Ryd( 3p) 0.00381 1.17302 116 N 12 dxy Ryd( 3d) 0.00089 1.70890 117 N 12 dxz Ryd( 3d) 0.00030 1.64977 118 N 12 dyz Ryd( 3d) 0.00052 2.31723 119 N 12 dx2y2 Ryd( 3d) 0.00052 2.23627 120 N 12 dz2 Ryd( 3d) 0.00071 2.34494 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24107 1.99912 4.22863 0.01331 6.24107 C 2 0.07101 1.99918 3.91065 0.01916 5.92899 C 3 0.07101 1.99918 3.91065 0.01916 5.92899 C 4 -0.24107 1.99912 4.22863 0.01331 6.24107 C 5 -0.12238 1.99913 4.10938 0.01386 6.12238 H 6 0.29720 0.00000 0.70178 0.00103 0.70280 H 7 0.28493 0.00000 0.71397 0.00110 0.71507 H 8 0.48278 0.00000 0.51476 0.00246 0.51722 H 9 0.28493 0.00000 0.71397 0.00110 0.71507 H 10 0.29720 0.00000 0.70178 0.00103 0.70280 H 11 0.29169 0.00000 0.70719 0.00113 0.70831 N 12 -0.47623 1.99937 5.46756 0.00929 7.47623 ======================================================================= * Total * 1.00000 11.99510 29.90895 0.09595 42.00000 Natural Population -------------------------------------------------------- Core 11.99510 ( 99.9592% of 12) Valence 29.90895 ( 99.6965% of 30) Natural Minimal Basis 41.90405 ( 99.7716% of 42) Natural Rydberg Basis 0.09595 ( 0.2284% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.99)2p( 3.24)3p( 0.01) C 2 [core]2S( 0.95)2p( 2.96)3p( 0.01) C 3 [core]2S( 0.95)2p( 2.96)3p( 0.01) C 4 [core]2S( 0.99)2p( 3.24)3p( 0.01) C 5 [core]2S( 0.99)2p( 3.12)3p( 0.01) H 6 1S( 0.70) H 7 1S( 0.71) H 8 1S( 0.51) H 9 1S( 0.71) H 10 1S( 0.70) 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 39.15214 2.84786 6 12 0 3 3 3 0.47 2(2) 1.90 39.15214 2.84786 6 12 0 3 3 3 0.47 3(1) 1.80 39.52446 2.47554 6 13 0 2 2 3 0.47 4(2) 1.80 39.52446 2.47554 6 13 0 2 2 3 0.47 5(1) 1.70 39.52446 2.47554 6 13 0 2 2 3 0.47 6(2) 1.70 39.52446 2.47554 6 13 0 2 2 3 0.47 7(1) 1.60 40.47150 1.52850 6 14 0 1 1 3 0.41 8(2) 1.60 40.47150 1.52850 6 14 0 1 1 3 0.41 9(1) 1.50 39.45935 2.54065 6 14 0 1 2 5 0.74 10(2) 1.50 40.77815 1.22185 6 15 0 0 0 3 0.47 11(3) 1.50 39.45935 2.54065 6 14 0 1 2 5 0.74 12(4) 1.50 40.77815 1.22185 6 15 0 0 0 3 0.47 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99512 ( 99.959% of 12) Valence Lewis 28.78303 ( 95.943% of 30) ================== ============================ Total Lewis 40.77815 ( 97.091% of 42) ----------------------------------------------------- Valence non-Lewis 1.16111 ( 2.765% of 42) Rydberg non-Lewis 0.06074 ( 0.145% of 42) ================== ============================ Total non-Lewis 1.22185 ( 2.909% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98297) BD ( 1) C 1 - C 2 ( 49.58%) 0.7042* C 1 s( 33.48%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5785 -0.0119 -0.0002 0.0000 0.0000 -0.0007 0.0320 0.8145 0.0194 0.0000 0.0000 -0.0047 -0.0014 0.0215 ( 50.42%) 0.7100* C 2 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.04%) -0.0001 0.6204 -0.0024 0.0030 0.0000 0.0000 0.0141 0.0331 -0.7831 -0.0046 0.0000 0.0000 0.0053 0.0002 0.0193 2. (1.61444) BD ( 2) C 1 - C 2 ( 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 2 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 3. (1.98249) BD ( 1) C 1 - C 5 ( 50.26%) 0.7089* C 1 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5892 -0.0066 0.0009 0.0000 0.0000 -0.6898 0.0068 -0.4184 -0.0371 0.0000 0.0000 0.0122 -0.0159 -0.0045 ( 49.74%) 0.7053* C 5 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 0.5869 -0.0086 0.0005 0.0000 0.0000 0.7063 0.0290 0.3934 -0.0234 0.0000 0.0000 0.0169 -0.0127 0.0004 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 -0.3989 0.0072 0.0000 0.0000 -0.0110 -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. (1.98154) BD ( 1) C 2 - H 7 ( 64.26%) 0.8016* C 2 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) -0.0004 0.5780 0.0180 -0.0017 0.0000 0.0000 0.6665 -0.0183 0.4694 -0.0193 0.0000 0.0000 0.0164 -0.0089 0.0030 ( 35.74%) 0.5978* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0000 -0.0209 -0.0128 6. (1.98862) BD ( 1) C 2 - N 12 ( 36.68%) 0.6057* C 2 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0334 -0.0013 0.0000 0.0000 -0.7417 -0.0277 0.4042 0.0563 0.0000 0.0000 -0.0252 -0.0247 -0.0070 ( 63.32%) 0.7957* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6046 -0.0037 0.0006 0.0000 0.0000 0.7069 0.0132 -0.3659 0.0187 0.0000 0.0000 -0.0107 -0.0129 0.0007 7. (1.98297) BD ( 1) C 3 - C 4 ( 50.42%) 0.7100* C 3 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.04%) 0.0001 -0.6204 0.0024 -0.0030 0.0000 0.0000 0.0141 0.0331 0.7831 0.0046 0.0000 0.0000 0.0053 -0.0002 -0.0193 ( 49.58%) 0.7042* C 4 s( 33.48%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 -0.5785 0.0119 0.0002 0.0000 0.0000 -0.0007 0.0320 -0.8145 -0.0194 0.0000 0.0000 -0.0047 0.0014 -0.0215 8. (1.98154) BD ( 1) C 3 - H 9 ( 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 -0.4694 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 9. (1.98862) 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 -0.0334 -0.0013 0.0000 0.0000 0.7417 0.0277 0.4042 0.0563 0.0000 0.0000 0.0252 -0.0247 -0.0070 ( 63.32%) 0.7957* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6046 -0.0037 0.0006 0.0000 0.0000 -0.7069 -0.0132 -0.3659 0.0187 0.0000 0.0000 0.0107 -0.0129 0.0007 10. (1.82446) BD ( 2) C 3 - N 12 ( 28.54%) 0.5343* C 3 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9991 0.0132 0.0000 0.0000 0.0000 0.0000 0.0394 0.0102 0.0000 0.0000 0.0000 ( 71.46%) 0.8453* N 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0036 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.0128 0.0000 0.0000 0.0000 11. (1.98249) BD ( 1) C 4 - C 5 ( 50.26%) 0.7089* C 4 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5892 -0.0066 0.0009 0.0000 0.0000 0.6898 -0.0068 -0.4184 -0.0371 0.0000 0.0000 -0.0122 -0.0159 -0.0045 ( 49.74%) 0.7053* C 5 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 0.5869 -0.0086 0.0005 0.0000 0.0000 -0.7063 -0.0290 0.3934 -0.0234 0.0000 0.0000 -0.0169 -0.0127 0.0004 12. (1.54875) BD ( 2) C 4 - C 5 ( 54.28%) 0.7367* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0080 0.0000 0.0000 0.0000 0.0000 0.0228 0.0086 0.0000 0.0000 0.0000 ( 45.72%) 0.6762* C 5 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 13. (1.97822) BD ( 1) C 4 - H 10 ( 64.83%) 0.8052* C 4 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) 0.0003 -0.5636 -0.0138 0.0005 0.0000 0.0000 0.7228 -0.0181 0.3989 -0.0072 0.0000 0.0000 -0.0110 0.0129 0.0024 ( 35.17%) 0.5930* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 0.0000 -0.0208 -0.0116 14. (1.98140) BD ( 1) C 5 - H 11 ( 64.63%) 0.8040* C 5 s( 31.07%)p 2.22( 68.90%)d 0.00( 0.03%) 0.0003 -0.5572 -0.0131 0.0007 0.0000 0.0000 0.0000 0.0000 0.8298 -0.0199 0.0000 0.0000 0.0000 0.0011 -0.0183 ( 35.37%) 0.5947* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0000 0.0000 -0.0242 15. (1.98630) BD ( 1) H 8 - N 12 ( 25.41%) 0.5041* H 8 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0064 0.0000 0.0000 -0.0342 ( 74.59%) 0.8637* N 12 s( 26.82%)p 2.73( 73.15%)d 0.00( 0.02%) -0.0002 0.5178 0.0066 -0.0013 0.0000 0.0000 0.0000 0.0000 0.8553 -0.0091 0.0000 0.0000 0.0000 -0.0034 0.0153 16. (1.99913) 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. (1.99918) CR ( 1) C 2 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 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. (1.99913) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99914) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.57( 6.18%) 0.0000 -0.0121 0.0895 0.0030 0.0000 0.0000 0.0329 0.7788 -0.0091 -0.5678 0.0000 0.0000 0.1934 0.0941 0.1247 23. (0.00237) RY*( 2) C 1 s( 0.07%)p99.99( 99.16%)d10.33( 0.77%) 0.0000 -0.0020 0.0203 -0.0180 0.0000 0.0000 -0.0137 0.5862 -0.0387 0.8039 0.0000 0.0000 0.0491 -0.0427 -0.0586 24. (0.00036) RY*( 3) C 1 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 0.0000 0.0000 0.0000 0.0000 -0.0065 0.0799 0.0000 0.0000 0.0000 0.0000 0.5554 0.8277 0.0000 0.0000 0.0000 25. (0.00023) RY*( 4) C 1 s( 86.07%)p 0.00( 0.27%)d 0.16( 13.67%) 0.0000 0.0025 0.9252 0.0687 0.0000 0.0000 -0.0134 -0.0385 0.0216 -0.0231 0.0000 0.0000 -0.0446 -0.1822 -0.3185 26. (0.00020) RY*( 5) C 1 s( 0.00%)p 1.00( 84.53%)d 0.18( 15.47%) 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9194 0.0000 0.0000 0.0000 0.0000 -0.3619 0.1540 0.0000 0.0000 0.0000 27. (0.00007) RY*( 6) C 1 s( 12.05%)p 0.14( 1.67%)d 7.16( 86.28%) 28. (0.00004) RY*( 7) C 1 s( 36.06%)p 0.03( 1.20%)d 1.74( 62.74%) 29. (0.00001) RY*( 8) C 1 s( 1.66%)p 2.58( 4.28%)d56.84( 94.07%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 14.89%)d 5.72( 85.11%) 31. (0.00001) RY*(10) C 1 s( 63.30%)p 0.01( 0.53%)d 0.57( 36.17%) 32. (0.00574) RY*( 1) C 2 s( 0.04%)p99.99( 91.67%)d99.99( 8.29%) 0.0000 -0.0087 0.0182 0.0048 0.0000 0.0000 0.0406 0.5974 0.0160 0.7469 0.0000 0.0000 -0.2478 0.0835 0.1205 33. (0.00270) RY*( 2) C 2 s( 0.88%)p99.99( 97.05%)d 2.34( 2.06%) 0.0000 0.0152 0.0918 -0.0129 0.0000 0.0000 -0.0409 0.7522 0.0439 -0.6334 0.0000 0.0000 -0.1246 0.0099 -0.0707 34. (0.00186) RY*( 3) C 2 s( 0.00%)p 1.00( 52.31%)d 0.91( 47.69%) 0.0000 0.0000 0.0000 0.0000 0.0151 0.7231 0.0000 0.0000 0.0000 0.0000 -0.4779 0.4985 0.0000 0.0000 0.0000 35. (0.00044) RY*( 4) C 2 s( 86.32%)p 0.01( 0.53%)d 0.15( 13.15%) 0.0000 0.0091 0.9286 0.0301 0.0000 0.0000 -0.0431 -0.0073 0.0077 0.0579 0.0000 0.0000 0.3163 0.1476 0.0981 36. (0.00038) RY*( 5) C 2 s( 0.00%)p 1.00( 38.08%)d 1.63( 61.92%) 0.0000 0.0000 0.0000 0.0000 0.0025 -0.6171 0.0000 0.0000 0.0000 0.0000 -0.1229 0.7772 0.0000 0.0000 0.0000 37. (0.00020) RY*( 6) C 2 s( 9.08%)p 0.17( 1.53%)d 9.84( 89.39%) 0.0000 -0.0014 0.2756 0.1218 0.0000 0.0000 0.0186 -0.0756 -0.0252 0.0929 0.0000 0.0000 -0.3882 -0.4875 -0.7110 38. (0.00007) RY*( 7) C 2 s( 79.29%)p 0.02( 1.30%)d 0.24( 19.41%) 39. (0.00001) RY*( 8) C 2 s( 23.28%)p 0.26( 6.09%)d 3.03( 70.63%) 40. (0.00001) RY*( 9) C 2 s( 1.03%)p 2.03( 2.10%)d93.75( 96.87%) 41. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 42. (0.00574) RY*( 1) C 3 s( 0.04%)p99.99( 91.67%)d99.99( 8.29%) 0.0000 -0.0087 0.0182 0.0048 0.0000 0.0000 -0.0406 -0.5974 0.0160 0.7469 0.0000 0.0000 0.2478 0.0835 0.1205 43. (0.00295) RY*( 2) C 3 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 0.4969 0.0000 0.0000 0.0000 44. (0.00270) RY*( 3) C 3 s( 0.88%)p99.99( 97.05%)d 2.34( 2.06%) 0.0000 0.0152 0.0918 -0.0129 0.0000 0.0000 0.0409 -0.7522 0.0439 -0.6334 0.0000 0.0000 0.1246 0.0099 -0.0707 45. (0.00044) RY*( 4) C 3 s( 86.32%)p 0.01( 0.53%)d 0.15( 13.15%) 0.0000 0.0091 0.9286 0.0301 0.0000 0.0000 0.0431 0.0073 0.0077 0.0579 0.0000 0.0000 -0.3163 0.1476 0.0981 46. (0.00036) RY*( 5) C 3 s( 0.00%)p 1.00( 37.87%)d 1.64( 62.13%) 0.0000 0.0000 0.0000 0.0000 -0.0047 -0.6154 0.0000 0.0000 0.0000 0.0000 0.1239 0.7784 0.0000 0.0000 0.0000 47. (0.00020) RY*( 6) C 3 s( 9.08%)p 0.17( 1.53%)d 9.84( 89.39%) 0.0000 -0.0014 0.2756 0.1218 0.0000 0.0000 -0.0186 0.0756 -0.0252 0.0929 0.0000 0.0000 0.3882 -0.4875 -0.7110 48. (0.00007) RY*( 7) C 3 s( 79.29%)p 0.02( 1.30%)d 0.24( 19.41%) 49. (0.00001) RY*( 8) C 3 s( 23.28%)p 0.26( 6.09%)d 3.03( 70.63%) 50. (0.00001) RY*( 9) C 3 s( 1.03%)p 2.03( 2.10%)d93.75( 96.87%) 51. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 52. (0.00470) RY*( 1) C 4 s( 0.82%)p99.99( 93.00%)d 7.57( 6.18%) 0.0000 -0.0121 0.0895 0.0030 0.0000 0.0000 -0.0329 -0.7788 -0.0091 -0.5678 0.0000 0.0000 -0.1934 0.0941 0.1247 53. (0.00237) RY*( 2) C 4 s( 0.07%)p99.99( 99.16%)d10.33( 0.77%) 0.0000 -0.0020 0.0203 -0.0180 0.0000 0.0000 0.0137 -0.5862 -0.0387 0.8039 0.0000 0.0000 -0.0491 -0.0427 -0.0586 54. (0.00036) RY*( 3) C 4 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 0.0000 0.0000 0.0000 0.0000 0.0064 -0.0339 0.0000 0.0000 0.0000 0.0000 -0.5954 0.8027 0.0000 0.0000 0.0000 55. (0.00023) RY*( 4) C 4 s( 86.07%)p 0.00( 0.27%)d 0.16( 13.67%) 0.0000 0.0025 0.9252 0.0687 0.0000 0.0000 0.0134 0.0385 0.0216 -0.0231 0.0000 0.0000 0.0446 -0.1822 -0.3185 56. (0.00019) RY*( 5) C 4 s( 0.00%)p 1.00( 85.05%)d 0.18( 14.95%) 0.0000 0.0000 0.0000 0.0000 -0.0014 0.9222 0.0000 0.0000 0.0000 0.0000 0.2909 0.2547 0.0000 0.0000 0.0000 57. (0.00007) RY*( 6) C 4 s( 12.05%)p 0.14( 1.67%)d 7.16( 86.28%) 58. (0.00004) RY*( 7) C 4 s( 36.06%)p 0.03( 1.20%)d 1.74( 62.74%) 59. (0.00001) RY*( 8) C 4 s( 10.07%)p 0.47( 4.76%)d 8.46( 85.17%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 14.89%)d 5.72( 85.11%) 61. (0.00001) RY*(10) C 4 s( 54.88%)p 0.00( 0.04%)d 0.82( 45.07%) 62. (0.00524) RY*( 1) C 5 s( 1.26%)p72.53( 91.68%)d 5.58( 7.05%) 0.0000 -0.0145 0.1097 0.0199 0.0000 0.0000 0.0000 0.0000 -0.0362 -0.9568 0.0000 0.0000 0.0000 -0.1072 -0.2430 63. (0.00270) RY*( 2) C 5 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 64. (0.00055) RY*( 3) C 5 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 65. (0.00015) RY*( 4) C 5 s( 91.69%)p 0.00( 0.24%)d 0.09( 8.07%) 0.0000 0.0053 0.9530 0.0937 0.0000 0.0000 0.0000 0.0000 0.0228 0.0433 0.0000 0.0000 0.0000 0.2344 0.1604 66. (0.00010) RY*( 5) C 5 s( 0.00%)p 1.00( 78.74%)d 0.27( 21.26%) 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.20%)d82.34( 98.80%) 68. (0.00005) RY*( 7) C 5 s( 55.91%)p 0.02( 1.03%)d 0.77( 43.06%) 69. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 21.29%)d 3.70( 78.71%) 70. (0.00001) RY*( 9) C 5 s( 49.48%)p 0.02( 1.12%)d 1.00( 49.39%) 71. (0.00001) RY*(10) C 5 s( 1.68%)p 3.55( 5.96%)d54.99( 92.36%) 72. (0.00048) RY*( 1) H 6 s( 99.92%)p 0.00( 0.08%) -0.0011 0.9996 0.0000 0.0059 -0.0272 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. (0.00053) RY*( 1) H 7 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 0.0000 0.0681 0.0252 77. (0.00008) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 78. (0.00003) RY*( 3) H 7 s( 0.06%)p99.99( 99.94%) 79. (0.00001) RY*( 4) H 7 s( 0.53%)p99.99( 99.47%) 80. (0.00145) RY*( 1) H 8 s(100.00%)p 0.00( 0.00%) 0.0066 1.0000 0.0000 0.0000 0.0058 81. (0.00027) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 82. (0.00013) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 83. (0.00001) RY*( 4) H 8 s( 0.12%)p99.99( 99.88%) 84. (0.00053) RY*( 1) H 9 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 0.0000 -0.0681 0.0252 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. (0.00048) RY*( 1) H 10 s( 99.92%)p 0.00( 0.08%) -0.0011 0.9996 0.0000 -0.0059 -0.0272 89. (0.00008) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 90. (0.00005) RY*( 3) H 10 s( 0.05%)p99.99( 99.95%) 91. (0.00001) RY*( 4) H 10 s( 0.08%)p99.99( 99.92%) 92. (0.00058) RY*( 1) H 11 s( 99.90%)p 0.00( 0.10%) -0.0010 0.9995 0.0000 0.0000 -0.0311 93. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 94. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 95. (0.00001) RY*( 4) H 11 s( 0.16%)p99.99( 99.84%) 96. (0.00346) RY*( 1) N 12 s( 0.37%)p99.99( 86.65%)d34.78( 12.97%) 0.0000 0.0163 0.0583 0.0083 0.0000 0.0000 0.0000 0.0000 -0.0255 -0.9305 0.0000 0.0000 0.0000 0.1411 0.3314 97. (0.00148) RY*( 2) N 12 s( 0.00%)p 1.00( 92.19%)d 0.08( 7.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0137 0.9600 0.0000 0.0000 0.0000 0.0000 0.2795 0.0000 0.0000 98. (0.00098) RY*( 3) N 12 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0720 0.0000 0.0000 0.0000 0.0000 0.9969 0.0321 0.0000 0.0000 0.0000 99. (0.00061) RY*( 4) N 12 s( 0.00%)p 1.00( 82.82%)d 0.21( 17.18%) 0.0000 0.0000 0.0000 0.0000 -0.0079 0.9100 0.0000 0.0000 0.0000 0.0000 0.0789 -0.4069 0.0000 0.0000 0.0000 100. (0.00015) RY*( 5) N 12 s( 74.77%)p 0.02( 1.51%)d 0.32( 23.72%) 0.0000 0.0073 0.8455 0.1809 0.0000 0.0000 0.0000 0.0000 -0.0072 0.1226 0.0000 0.0000 0.0000 0.4868 -0.0172 101. (0.00012) RY*( 6) N 12 s( 0.00%)p 1.00( 7.84%)d11.76( 92.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 -0.2792 0.0000 0.0000 0.0000 0.0000 0.9600 0.0000 0.0000 102. (0.00003) RY*( 7) N 12 s( 53.17%)p 0.06( 3.29%)d 0.82( 43.53%) 103. (0.00001) RY*( 8) N 12 s( 6.06%)p 1.28( 7.74%)d14.23( 86.20%) 104. (0.00000) RY*( 9) N 12 s( 0.00%)p 1.00( 16.68%)d 5.00( 83.32%) 105. (0.00000) RY*(10) N 12 s( 65.69%)p 0.01( 0.80%)d 0.51( 33.51%) 106. (0.01345) BD*( 1) C 1 - C 2 ( 50.42%) 0.7100* C 1 s( 33.48%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5785 -0.0119 -0.0002 0.0000 0.0000 -0.0007 0.0320 0.8145 0.0194 0.0000 0.0000 -0.0047 -0.0014 0.0215 ( 49.58%) -0.7042* C 2 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.04%) -0.0001 0.6204 -0.0024 0.0030 0.0000 0.0000 0.0141 0.0331 -0.7831 -0.0046 0.0000 0.0000 0.0053 0.0002 0.0193 107. (0.23349) BD*( 2) C 1 - C 2 ( 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 2 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 108. (0.01390) BD*( 1) C 1 - C 5 ( 49.74%) 0.7053* C 1 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 -0.5892 0.0066 -0.0009 0.0000 0.0000 0.6898 -0.0068 0.4184 0.0371 0.0000 0.0000 -0.0122 0.0159 0.0045 ( 50.26%) -0.7089* C 5 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 -0.5869 0.0086 -0.0005 0.0000 0.0000 -0.7063 -0.0290 -0.3934 0.0234 0.0000 0.0000 -0.0169 0.0127 -0.0004 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 0.3989 -0.0072 0.0000 0.0000 0.0110 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. (0.00962) BD*( 1) C 2 - H 7 ( 35.74%) 0.5978* C 2 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) 0.0004 -0.5780 -0.0180 0.0017 0.0000 0.0000 -0.6665 0.0183 -0.4694 0.0193 0.0000 0.0000 -0.0164 0.0089 -0.0030 ( 64.26%) -0.8016* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0000 0.0209 0.0128 111. (0.01981) BD*( 1) C 2 - N 12 ( 63.32%) 0.7957* C 2 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0334 -0.0013 0.0000 0.0000 -0.7417 -0.0277 0.4042 0.0563 0.0000 0.0000 -0.0252 -0.0247 -0.0070 ( 36.68%) -0.6057* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6046 -0.0037 0.0006 0.0000 0.0000 0.7069 0.0132 -0.3659 0.0187 0.0000 0.0000 -0.0107 -0.0129 0.0007 112. (0.01345) BD*( 1) C 3 - C 4 ( 49.58%) 0.7042* C 3 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.04%) -0.0001 0.6204 -0.0024 0.0030 0.0000 0.0000 -0.0141 -0.0331 -0.7831 -0.0046 0.0000 0.0000 -0.0053 0.0002 0.0193 ( 50.42%) -0.7100* C 4 s( 33.48%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5785 -0.0119 -0.0002 0.0000 0.0000 0.0007 -0.0320 0.8145 0.0194 0.0000 0.0000 0.0047 -0.0014 0.0215 113. (0.00962) BD*( 1) C 3 - H 9 ( 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 0.4694 -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 114. (0.01981) 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 -0.0334 -0.0013 0.0000 0.0000 0.7417 0.0277 0.4042 0.0563 0.0000 0.0000 0.0252 -0.0247 -0.0070 ( 36.68%) -0.6057* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6046 -0.0037 0.0006 0.0000 0.0000 -0.7069 -0.0132 -0.3659 0.0187 0.0000 0.0000 0.0107 -0.0129 0.0007 115. (0.51972) BD*( 2) C 3 - N 12 ( 71.46%) 0.8453* C 3 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9991 0.0132 0.0000 0.0000 0.0000 0.0000 0.0394 0.0102 0.0000 0.0000 0.0000 ( 28.54%) -0.5343* N 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0036 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.0128 0.0000 0.0000 0.0000 116. (0.01390) BD*( 1) C 4 - C 5 ( 49.74%) 0.7053* C 4 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 -0.5892 0.0066 -0.0009 0.0000 0.0000 -0.6898 0.0068 0.4184 0.0371 0.0000 0.0000 0.0122 0.0159 0.0045 ( 50.26%) -0.7089* C 5 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 -0.5869 0.0086 -0.0005 0.0000 0.0000 0.7063 0.0290 -0.3934 0.0234 0.0000 0.0000 0.0169 0.0127 -0.0004 117. (0.24958) BD*( 2) C 4 - C 5 ( 45.72%) 0.6762* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0080 0.0000 0.0000 0.0000 0.0000 -0.0228 -0.0086 0.0000 0.0000 0.0000 ( 54.28%) -0.7367* C 5 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 118. (0.00994) BD*( 1) C 4 - H 10 ( 35.17%) 0.5930* C 4 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) -0.0003 0.5636 0.0138 -0.0005 0.0000 0.0000 -0.7228 0.0181 -0.3989 0.0072 0.0000 0.0000 0.0110 -0.0129 -0.0024 ( 64.83%) -0.8052* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 0.0000 0.0208 0.0116 119. (0.01065) BD*( 1) C 5 - H 11 ( 35.37%) 0.5947* C 5 s( 31.07%)p 2.22( 68.90%)d 0.00( 0.03%) -0.0003 0.5572 0.0131 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.8298 0.0199 0.0000 0.0000 0.0000 -0.0011 0.0183 ( 64.63%) -0.8040* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0000 0.0000 0.0242 120. (0.01423) BD*( 1) H 8 - N 12 ( 74.59%) 0.8637* H 8 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0064 0.0000 0.0000 -0.0342 ( 25.41%) -0.5041* N 12 s( 26.82%)p 2.73( 73.15%)d 0.00( 0.02%) -0.0002 0.5178 0.0066 -0.0013 0.0000 0.0000 0.0000 0.0000 0.8553 -0.0091 0.0000 0.0000 0.0000 -0.0034 0.0153 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 0.9 270.0 2.2 90.0 3.0 176.6 90.0 2.5 2. BD ( 2) C 1 - C 2 0.9 270.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 1) C 1 - C 5 120.0 270.0 123.7 270.0 3.7 63.3 90.0 3.3 6. BD ( 1) C 2 - N 12 61.7 270.0 59.1 270.0 2.6 115.7 90.0 2.6 7. BD ( 1) C 3 - C 4 179.1 270.0 176.6 270.0 2.5 2.2 270.0 3.0 9. BD ( 1) C 3 - N 12 61.7 90.0 59.1 90.0 2.6 115.7 270.0 2.6 10. BD ( 2) C 3 - N 12 61.7 90.0 90.0 0.0 90.0 90.0 0.0 90.0 11. BD ( 1) C 4 - C 5 120.0 90.0 123.7 90.0 3.7 63.3 270.0 3.3 12. BD ( 2) C 4 - C 5 120.0 90.0 90.0 0.0 90.0 90.0 0.0 90.0 107. BD*( 2) C 1 - C 2 0.9 270.0 90.0 0.0 90.0 90.0 0.0 90.0 115. BD*( 2) C 3 - N 12 61.7 90.0 90.0 0.0 90.0 90.0 0.0 90.0 117. BD*( 2) C 4 - C 5 120.0 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 / 62. RY*( 1) C 5 0.84 2.01 0.037 1. BD ( 1) C 1 - C 2 / 63. RY*( 2) C 5 1.43 1.44 0.041 1. BD ( 1) C 1 - C 2 / 96. RY*( 1) N 12 0.66 2.36 0.035 1. BD ( 1) C 1 - C 2 / 97. RY*( 2) N 12 1.06 1.94 0.041 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 1 - C 5 1.83 1.29 0.043 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 6 1.02 1.24 0.032 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - H 7 1.27 1.21 0.035 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 2 - N 12 0.80 1.20 0.028 1. BD ( 1) C 1 - C 2 /119. BD*( 1) C 5 - H 11 2.01 1.24 0.045 1. BD ( 1) C 1 - C 2 /120. BD*( 1) H 8 - N 12 2.64 1.17 0.050 2. BD ( 2) C 1 - C 2 / 66. RY*( 5) C 5 1.11 1.12 0.035 2. BD ( 2) C 1 - C 2 / 99. RY*( 4) N 12 1.21 1.17 0.037 2. BD ( 2) C 1 - C 2 /107. BD*( 2) C 1 - C 2 1.31 0.29 0.018 2. BD ( 2) C 1 - C 2 /115. BD*( 2) C 3 - N 12 15.41 0.22 0.054 2. BD ( 2) C 1 - C 2 /117. BD*( 2) C 4 - C 5 20.71 0.30 0.073 3. BD ( 1) C 1 - C 5 / 33. RY*( 2) C 2 1.68 1.35 0.043 3. BD ( 1) C 1 - C 5 / 52. RY*( 1) C 4 0.99 1.97 0.040 3. BD ( 1) C 1 - C 5 / 53. RY*( 2) C 4 1.11 1.42 0.036 3. BD ( 1) C 1 - C 5 /106. BD*( 1) C 1 - C 2 1.78 1.27 0.043 3. BD ( 1) C 1 - C 5 /109. BD*( 1) C 1 - H 6 1.21 1.21 0.034 3. BD ( 1) C 1 - C 5 /110. BD*( 1) C 2 - H 7 2.49 1.19 0.049 3. BD ( 1) C 1 - C 5 /116. BD*( 1) C 4 - C 5 1.68 1.27 0.041 3. BD ( 1) C 1 - C 5 /118. BD*( 1) C 4 - H 10 2.18 1.21 0.046 3. BD ( 1) C 1 - C 5 /119. BD*( 1) C 5 - H 11 0.95 1.21 0.030 4. BD ( 1) C 1 - H 6 / 32. RY*( 1) C 2 1.00 1.67 0.037 4. BD ( 1) C 1 - H 6 / 62. RY*( 1) C 5 1.17 1.80 0.041 4. BD ( 1) C 1 - H 6 /106. BD*( 1) C 1 - C 2 0.87 1.09 0.027 4. BD ( 1) C 1 - H 6 /108. BD*( 1) C 1 - C 5 0.97 1.08 0.029 4. BD ( 1) C 1 - H 6 /111. BD*( 1) C 2 - N 12 4.91 0.99 0.062 4. BD ( 1) C 1 - H 6 /116. BD*( 1) C 4 - C 5 3.47 1.08 0.055 5. BD ( 1) C 2 - H 7 / 22. RY*( 1) C 1 1.30 1.82 0.044 5. BD ( 1) C 2 - H 7 / 96. RY*( 1) N 12 0.96 2.18 0.041 5. BD ( 1) C 2 - H 7 /106. BD*( 1) C 1 - C 2 1.18 1.12 0.032 5. BD ( 1) C 2 - H 7 /108. BD*( 1) C 1 - C 5 3.31 1.12 0.054 5. BD ( 1) C 2 - H 7 /114. BD*( 1) C 3 - N 12 5.21 1.02 0.065 6. BD ( 1) C 2 - N 12 / 23. RY*( 2) C 1 1.33 1.58 0.041 6. BD ( 1) C 2 - N 12 / 42. RY*( 1) C 3 1.99 2.02 0.057 6. BD ( 1) C 2 - N 12 / 44. RY*( 3) C 3 0.97 1.51 0.034 6. BD ( 1) C 2 - N 12 /106. BD*( 1) C 1 - C 2 0.89 1.43 0.032 6. BD ( 1) C 2 - N 12 /109. BD*( 1) C 1 - H 6 1.47 1.38 0.040 6. BD ( 1) C 2 - N 12 /113. BD*( 1) C 3 - H 9 1.30 1.35 0.037 6. BD ( 1) C 2 - N 12 /114. BD*( 1) C 3 - N 12 2.10 1.33 0.047 6. BD ( 1) C 2 - N 12 /120. BD*( 1) H 8 - N 12 0.74 1.31 0.028 7. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 0.84 2.01 0.037 7. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.43 1.44 0.041 7. BD ( 1) C 3 - C 4 / 96. RY*( 1) N 12 0.66 2.36 0.035 7. BD ( 1) C 3 - C 4 / 97. RY*( 2) N 12 1.06 1.94 0.041 7. BD ( 1) C 3 - C 4 /113. BD*( 1) C 3 - H 9 1.27 1.21 0.035 7. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - N 12 0.80 1.20 0.028 7. BD ( 1) C 3 - C 4 /116. BD*( 1) C 4 - C 5 1.83 1.29 0.043 7. BD ( 1) C 3 - C 4 /118. BD*( 1) C 4 - H 10 1.02 1.24 0.032 7. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.01 1.24 0.045 7. BD ( 1) C 3 - C 4 /120. BD*( 1) H 8 - N 12 2.64 1.17 0.050 8. BD ( 1) C 3 - H 9 / 52. RY*( 1) C 4 1.30 1.82 0.044 8. BD ( 1) C 3 - H 9 / 96. RY*( 1) N 12 0.96 2.18 0.041 8. BD ( 1) C 3 - H 9 /111. BD*( 1) C 2 - N 12 5.21 1.02 0.065 8. BD ( 1) C 3 - H 9 /112. BD*( 1) C 3 - C 4 1.18 1.12 0.032 8. BD ( 1) C 3 - H 9 /116. BD*( 1) C 4 - C 5 3.31 1.12 0.054 9. BD ( 1) C 3 - N 12 / 32. RY*( 1) C 2 1.99 2.02 0.057 9. BD ( 1) C 3 - N 12 / 33. RY*( 2) C 2 0.97 1.51 0.034 9. BD ( 1) C 3 - N 12 / 53. RY*( 2) C 4 1.33 1.58 0.041 9. BD ( 1) C 3 - N 12 /110. BD*( 1) C 2 - H 7 1.30 1.35 0.037 9. BD ( 1) C 3 - N 12 /111. BD*( 1) C 2 - N 12 2.10 1.33 0.047 9. BD ( 1) C 3 - N 12 /112. BD*( 1) C 3 - C 4 0.89 1.43 0.032 9. BD ( 1) C 3 - N 12 /118. BD*( 1) C 4 - H 10 1.47 1.38 0.040 9. BD ( 1) C 3 - N 12 /120. BD*( 1) H 8 - N 12 0.74 1.31 0.028 10. BD ( 2) C 3 - N 12 / 34. RY*( 3) C 2 2.48 1.58 0.059 10. BD ( 2) C 3 - N 12 / 56. RY*( 5) C 4 0.72 1.15 0.027 10. BD ( 2) C 3 - N 12 /107. BD*( 2) C 1 - C 2 20.53 0.39 0.081 10. BD ( 2) C 3 - N 12 /117. BD*( 2) C 4 - C 5 6.98 0.40 0.048 11. BD ( 1) C 4 - C 5 / 22. RY*( 1) C 1 0.99 1.97 0.040 11. BD ( 1) C 4 - C 5 / 23. RY*( 2) C 1 1.11 1.42 0.036 11. BD ( 1) C 4 - C 5 / 44. RY*( 3) C 3 1.68 1.35 0.043 11. BD ( 1) C 4 - C 5 /108. BD*( 1) C 1 - C 5 1.68 1.27 0.041 11. BD ( 1) C 4 - C 5 /109. BD*( 1) C 1 - H 6 2.18 1.21 0.046 11. BD ( 1) C 4 - C 5 /112. BD*( 1) C 3 - C 4 1.78 1.27 0.043 11. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - H 9 2.49 1.19 0.049 11. BD ( 1) C 4 - C 5 /118. BD*( 1) C 4 - H 10 1.21 1.21 0.034 11. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 0.95 1.21 0.030 12. BD ( 2) C 4 - C 5 / 26. RY*( 5) C 1 1.07 1.04 0.034 12. BD ( 2) C 4 - C 5 / 46. RY*( 5) C 3 1.49 1.64 0.050 12. BD ( 2) C 4 - C 5 /107. BD*( 2) C 1 - C 2 16.09 0.27 0.062 12. BD ( 2) C 4 - C 5 /115. BD*( 2) C 3 - N 12 47.08 0.20 0.089 13. BD ( 1) C 4 - H 10 / 42. RY*( 1) C 3 1.00 1.67 0.037 13. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.17 1.80 0.041 13. BD ( 1) C 4 - H 10 /108. BD*( 1) C 1 - C 5 3.47 1.08 0.055 13. BD ( 1) C 4 - H 10 /112. BD*( 1) C 3 - C 4 0.87 1.09 0.027 13. BD ( 1) C 4 - H 10 /114. BD*( 1) C 3 - N 12 4.91 0.99 0.062 13. BD ( 1) C 4 - H 10 /116. BD*( 1) C 4 - C 5 0.97 1.08 0.029 14. BD ( 1) C 5 - H 11 / 22. RY*( 1) C 1 1.09 1.79 0.039 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.09 1.79 0.039 14. BD ( 1) C 5 - H 11 /106. BD*( 1) C 1 - C 2 3.73 1.09 0.057 14. BD ( 1) C 5 - H 11 /108. BD*( 1) C 1 - C 5 0.75 1.08 0.026 14. BD ( 1) C 5 - H 11 /112. BD*( 1) C 3 - C 4 3.73 1.09 0.057 14. BD ( 1) C 5 - H 11 /116. BD*( 1) C 4 - C 5 0.75 1.08 0.026 15. BD ( 1) H 8 - N 12 / 32. RY*( 1) C 2 1.25 1.85 0.043 15. BD ( 1) H 8 - N 12 / 42. RY*( 1) C 3 1.25 1.85 0.043 15. BD ( 1) H 8 - N 12 /106. BD*( 1) C 1 - C 2 2.95 1.26 0.054 15. BD ( 1) H 8 - N 12 /112. BD*( 1) C 3 - C 4 2.95 1.26 0.054 16. CR ( 1) C 1 / 32. RY*( 1) C 2 0.74 11.22 0.081 16. CR ( 1) C 1 / 33. RY*( 2) C 2 0.91 10.71 0.088 16. CR ( 1) C 1 / 63. RY*( 2) C 5 1.65 10.78 0.119 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 - H 7 0.71 10.55 0.078 16. CR ( 1) C 1 /111. BD*( 1) C 2 - N 12 0.53 10.53 0.067 16. CR ( 1) C 1 /116. BD*( 1) C 4 - C 5 0.66 10.63 0.075 16. CR ( 1) C 1 /119. BD*( 1) C 5 - H 11 0.54 10.57 0.067 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.54 10.84 0.115 17. CR ( 1) C 2 / 76. RY*( 1) H 7 0.57 10.69 0.069 17. CR ( 1) C 2 / 97. RY*( 2) N 12 0.60 11.34 0.074 17. CR ( 1) C 2 /106. BD*( 1) C 1 - C 2 0.63 10.69 0.073 17. CR ( 1) C 2 /108. BD*( 1) C 1 - C 5 0.65 10.69 0.075 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 6 0.52 10.63 0.067 17. CR ( 1) C 2 /114. BD*( 1) C 3 - N 12 1.33 10.59 0.106 17. CR ( 1) C 2 /120. BD*( 1) H 8 - N 12 0.69 10.57 0.077 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.54 10.84 0.115 18. CR ( 1) C 3 / 84. RY*( 1) H 9 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 /111. BD*( 1) C 2 - N 12 1.33 10.59 0.106 18. CR ( 1) C 3 /112. BD*( 1) C 3 - C 4 0.63 10.69 0.073 18. CR ( 1) C 3 /116. BD*( 1) C 4 - C 5 0.65 10.69 0.075 18. CR ( 1) C 3 /118. BD*( 1) C 4 - H 10 0.52 10.63 0.067 18. CR ( 1) C 3 /120. BD*( 1) H 8 - N 12 0.69 10.57 0.077 19. CR ( 1) C 4 / 42. RY*( 1) C 3 0.74 11.22 0.081 19. CR ( 1) C 4 / 44. RY*( 3) C 3 0.91 10.71 0.088 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.65 10.78 0.119 19. CR ( 1) C 4 / 88. RY*( 1) H 10 0.56 10.65 0.069 19. CR ( 1) C 4 /108. BD*( 1) C 1 - C 5 0.66 10.63 0.075 19. CR ( 1) C 4 /113. BD*( 1) C 3 - H 9 0.71 10.55 0.078 19. CR ( 1) C 4 /114. BD*( 1) C 3 - N 12 0.53 10.53 0.067 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.54 10.57 0.067 20. CR ( 1) C 5 / 23. RY*( 2) C 1 1.72 10.79 0.121 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.72 10.79 0.121 20. CR ( 1) C 5 / 92. RY*( 1) H 11 0.55 10.66 0.069 20. CR ( 1) C 5 /106. BD*( 1) C 1 - C 2 0.63 10.64 0.074 20. CR ( 1) C 5 /109. BD*( 1) C 1 - H 6 0.60 10.58 0.072 20. CR ( 1) C 5 /112. BD*( 1) C 3 - C 4 0.63 10.64 0.074 20. CR ( 1) C 5 /118. BD*( 1) C 4 - H 10 0.60 10.58 0.072 21. CR ( 1) N 12 / 33. RY*( 2) C 2 2.41 14.91 0.169 21. CR ( 1) N 12 / 44. RY*( 3) C 3 2.41 14.91 0.169 107. BD*( 2) C 1 - C 2 / 26. RY*( 5) C 1 1.46 0.77 0.087 107. BD*( 2) C 1 - C 2 / 36. RY*( 5) C 2 1.10 1.37 0.101 115. BD*( 2) C 3 - N 12 / 43. RY*( 2) C 3 3.76 1.25 0.120 115. BD*( 2) C 3 - N 12 / 56. RY*( 5) C 4 0.90 0.83 0.048 115. BD*( 2) C 3 - N 12 / 98. RY*( 3) N 12 0.88 1.95 0.072 115. BD*( 2) C 3 - N 12 / 99. RY*( 4) N 12 1.49 0.95 0.066 115. BD*( 2) C 3 - N 12 /107. BD*( 2) C 1 - C 2 31.22 0.07 0.067 115. BD*( 2) C 3 - N 12 /117. BD*( 2) C 4 - C 5 50.24 0.08 0.090 117. BD*( 2) C 4 - C 5 / 56. RY*( 5) C 4 1.45 0.75 0.083 117. BD*( 2) C 4 - C 5 / 66. RY*( 5) C 5 1.50 0.82 0.089 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6N) 1. BD ( 1) C 1 - C 2 1.98297 -0.92652 120(v),119(v),108(g),63(v) 110(g),97(v),109(g),62(v) 111(g),96(v) 2. BD ( 2) C 1 - C 2 1.61444 -0.46666 117(v),115(v),99(v),107(g) 66(v) 3. BD ( 1) C 1 - C 5 1.98249 -0.90379 110(v),118(v),106(g),33(v) 116(g),109(g),53(v),52(v) 119(g) 4. BD ( 1) C 1 - H 6 1.97822 -0.71854 111(v),116(v),62(v),32(v) 108(g),106(g) 5. BD ( 1) C 2 - H 7 1.98154 -0.75115 114(v),108(v),22(v),106(g) 96(v) 6. BD ( 1) C 2 - N 12 1.98862 -1.06555 114(g),42(v),109(v),23(v) 113(v),44(v),106(g),120(g) 7. BD ( 1) C 3 - C 4 1.98297 -0.92652 120(v),119(v),116(g),63(v) 113(g),97(v),118(g),62(v) 114(g),96(v) 8. BD ( 1) C 3 - H 9 1.98154 -0.75115 111(v),116(v),52(v),112(g) 96(v) 9. BD ( 1) C 3 - N 12 1.98862 -1.06555 111(g),32(v),118(v),53(v) 110(v),33(v),112(g),120(g) 10. BD ( 2) C 3 - N 12 1.82446 -0.56810 107(v),117(v),34(v),56(v) 11. BD ( 1) C 4 - C 5 1.98249 -0.90379 113(v),109(v),112(g),44(v) 108(g),118(g),23(v),22(v) 119(g) 12. BD ( 2) C 4 - C 5 1.54875 -0.44892 115(v),107(v),46(v),26(v) 13. BD ( 1) C 4 - H 10 1.97822 -0.71854 114(v),108(v),62(v),42(v) 116(g),112(g) 14. BD ( 1) C 5 - H 11 1.98140 -0.71803 106(v),112(v),22(v),52(v) 108(g),116(g) 15. BD ( 1) H 8 - N 12 1.98630 -0.89233 106(v),112(v),32(v),42(v) 16. CR ( 1) C 1 1.99913 -10.26481 63(v),33(v),32(v),110(v) 116(v),72(v),119(v),111(v) 17. CR ( 1) C 2 1.99918 -10.32334 23(v),114(v),120(v),108(v) 106(g),97(v),76(v),109(v) 18. CR ( 1) C 3 1.99918 -10.32334 53(v),111(v),120(v),116(v) 112(g),97(v),84(v),118(v) 19. CR ( 1) C 4 1.99913 -10.26481 63(v),44(v),42(v),113(v) 108(v),88(v),119(v),114(v) 20. CR ( 1) C 5 1.99914 -10.27395 23(v),53(v),106(v),112(v) 109(v),118(v),92(v) 21. CR ( 1) N 12 1.99937 -14.46221 33(v),44(v) 22. RY*( 1) C 1 0.00470 1.06715 23. RY*( 2) C 1 0.00237 0.51515 24. RY*( 3) C 1 0.00036 1.72459 25. RY*( 4) C 1 0.00023 1.06878 26. RY*( 5) C 1 0.00020 0.58723 27. RY*( 6) C 1 0.00007 2.11876 28. RY*( 7) C 1 0.00004 2.91377 29. RY*( 8) C 1 0.00001 2.17028 30. RY*( 9) C 1 0.00000 1.53595 31. RY*( 10) C 1 0.00001 3.14698 32. RY*( 1) C 2 0.00574 0.95558 33. RY*( 2) C 2 0.00270 0.44756 34. RY*( 3) C 2 0.00186 1.01626 35. RY*( 4) C 2 0.00044 0.92509 36. RY*( 5) C 2 0.00038 1.19200 37. RY*( 6) C 2 0.00020 2.04891 38. RY*( 7) C 2 0.00007 3.61315 39. RY*( 8) C 2 0.00001 2.35645 40. RY*( 9) C 2 0.00001 2.12333 41. RY*( 10) C 2 0.00000 1.57807 42. RY*( 1) C 3 0.00574 0.95558 43. RY*( 2) C 3 0.00295 1.00707 44. RY*( 3) C 3 0.00270 0.44756 45. RY*( 4) C 3 0.00044 0.92509 46. RY*( 5) C 3 0.00036 1.19564 47. RY*( 6) C 3 0.00020 2.04891 48. RY*( 7) C 3 0.00007 3.61315 49. RY*( 8) C 3 0.00001 2.35645 50. RY*( 9) C 3 0.00001 2.12333 51. RY*( 10) C 3 0.00000 1.57807 52. RY*( 1) C 4 0.00470 1.06715 53. RY*( 2) C 4 0.00237 0.51515 54. RY*( 3) C 4 0.00036 1.73013 55. RY*( 4) C 4 0.00023 1.06878 56. RY*( 5) C 4 0.00019 0.58184 57. RY*( 6) C 4 0.00007 2.11876 58. RY*( 7) C 4 0.00004 2.91377 59. RY*( 8) C 4 0.00001 2.32023 60. RY*( 9) C 4 0.00000 1.53595 61. RY*( 10) C 4 0.00001 2.99703 62. RY*( 1) C 5 0.00524 1.08092 63. RY*( 2) C 5 0.00270 0.51750 64. RY*( 3) C 5 0.00055 1.72734 65. RY*( 4) C 5 0.00015 0.92199 66. RY*( 5) C 5 0.00010 0.65430 67. RY*( 6) C 5 0.00010 2.20844 68. RY*( 7) C 5 0.00005 3.28378 69. RY*( 8) C 5 0.00000 1.45141 70. RY*( 9) C 5 0.00001 2.81863 71. RY*( 10) C 5 0.00001 2.13018 72. RY*( 1) H 6 0.00048 0.38907 73. RY*( 2) H 6 0.00008 2.04666 74. RY*( 3) H 6 0.00005 2.33958 75. RY*( 4) H 6 0.00001 2.83977 76. RY*( 1) H 7 0.00053 0.36215 77. RY*( 2) H 7 0.00008 2.02041 78. RY*( 3) H 7 0.00003 2.43330 79. RY*( 4) H 7 0.00001 2.70232 80. RY*( 1) H 8 0.00145 0.36021 81. RY*( 2) H 8 0.00027 2.02723 82. RY*( 3) H 8 0.00013 2.31335 83. RY*( 4) H 8 0.00001 2.81661 84. RY*( 1) H 9 0.00053 0.36215 85. RY*( 2) H 9 0.00008 2.02041 86. RY*( 3) H 9 0.00003 2.43330 87. RY*( 4) H 9 0.00001 2.70232 88. RY*( 1) H 10 0.00048 0.38907 89. RY*( 2) H 10 0.00008 2.04666 90. RY*( 3) H 10 0.00005 2.33958 91. RY*( 4) H 10 0.00001 2.83977 92. RY*( 1) H 11 0.00058 0.38834 93. RY*( 2) H 11 0.00006 2.04417 94. RY*( 3) H 11 0.00005 2.34669 95. RY*( 4) H 11 0.00001 2.83985 96. RY*( 1) N 12 0.00346 1.43258 97. RY*( 2) N 12 0.00148 1.01366 98. RY*( 3) N 12 0.00098 1.70241 99. RY*( 4) N 12 0.00061 0.70220 100. RY*( 5) N 12 0.00015 1.27939 101. RY*( 6) N 12 0.00012 2.14157 102. RY*( 7) N 12 0.00003 2.60703 103. RY*( 8) N 12 0.00001 2.17089 104. RY*( 9) N 12 0.00000 1.50482 105. RY*( 10) N 12 0.00000 3.22419 106. BD*( 1) C 1 - C 2 0.01345 0.36730 107. BD*( 2) C 1 - C 2 0.23349 -0.17792 117(v),115(v),26(g),36(g) 108. BD*( 1) C 1 - C 5 0.01390 0.36489 109. BD*( 1) C 1 - H 6 0.00994 0.30950 110. BD*( 1) C 2 - H 7 0.00962 0.28659 111. BD*( 1) C 2 - N 12 0.01981 0.26858 112. BD*( 1) C 3 - C 4 0.01345 0.36730 113. BD*( 1) C 3 - H 9 0.00962 0.28659 114. BD*( 1) C 3 - N 12 0.01981 0.26858 115. BD*( 2) C 3 - N 12 0.51972 -0.24689 117(v),107(v),43(g),99(g) 56(v),98(g) 116. BD*( 1) C 4 - C 5 0.01390 0.36489 117. BD*( 2) C 4 - C 5 0.24958 -0.16845 107(v),115(v),66(g),56(g) 118. BD*( 1) C 4 - H 10 0.00994 0.30950 119. BD*( 1) C 5 - H 11 0.01065 0.31011 120. BD*( 1) H 8 - N 12 0.01423 0.24501 ------------------------------- Total Lewis 40.77815 ( 97.0908%) Valence non-Lewis 1.16111 ( 2.7646%) Rydberg non-Lewis 0.06074 ( 0.1446%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-106|SP|RB3LYP|6-31G(d,p)|C5H6N1(1+)|JG2710| 19-Nov-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int =ultrafine scf=conver=9||jg2710_py_freq||1,1|C,0,0.,1.211712,-0.716747 |C,0,0.,1.190242,0.666924|C,0,0.,-1.190242,0.666924|C,0,0.,-1.211712,- 0.716747|C,0,0.,0.,-1.415459|H,0,0.,2.163433,-1.234696|H,0,0.,2.079419 ,1.28561|H,0,0.,0.,2.325953|H,0,0.,-2.079419,1.28561|H,0,0.,-2.163433, -1.234696|H,0,0.,0.,-2.500702|N,0,0.,0.,1.309077||Version=EM64W-G09Rev D.01|State=1-A1|HF=-248.6680609|RMSD=2.320e-010|Dipole=0.,0.,0.73663|Q uadrupole=-8.3074218,2.7535676,5.5538542,0.,0.,0.|PG=C02V [C2(H1C1N1H1 ),SGV(C4H4)]||@ OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 1 minutes 56.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 12:32:10 2013.