Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73423/Gau-9849.inp -scrdir=/home/scan-user-1/run/73423/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 9850. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 27-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3926847.cx1b/rwf ---------------------------------------------------- # rb3lyp/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=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------- pyridinium MO ------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.71661 1.21178 0. C -1.41555 0.00014 -0.00001 C -0.71687 -1.21163 0.00001 C 0.66683 -1.19027 0. C 0.66706 1.19015 0.00002 H -1.23405 2.16377 0. H -2.50075 0.00027 0.00001 H -1.23446 -2.16354 0.00003 H 1.28527 -2.07962 0.00001 H 2.32595 -0.00023 -0.00001 H 1.28572 2.07934 0.00002 N 1.30903 -0.00014 -0.00001 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716610 1.211783 -0.000005 2 6 0 -1.415548 0.000135 -0.000015 3 6 0 -0.716873 -1.211635 0.000011 4 6 0 0.666826 -1.190268 -0.000004 5 6 0 0.667060 1.190149 0.000018 6 1 0 -1.234046 2.163768 0.000001 7 1 0 -2.500752 0.000274 0.000005 8 1 0 -1.234458 -2.163538 0.000032 9 1 0 1.285270 -2.079615 0.000010 10 1 0 2.325947 -0.000235 -0.000009 11 1 0 1.285722 2.079343 0.000020 12 7 0 1.309027 -0.000140 -0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398787 0.000000 3 C 2.423418 1.398762 0.000000 4 C 2.771957 2.398613 1.383864 0.000000 5 C 1.383840 2.398623 2.771974 2.380417 0.000000 6 H 1.083520 2.171232 3.414793 3.855240 2.135917 7 H 2.156598 1.085204 2.156605 3.383924 3.383908 8 H 3.414815 2.171238 1.083520 2.135916 3.855255 9 H 3.852379 3.408780 2.182193 1.083241 3.327693 10 H 3.275079 3.741495 3.275094 2.041779 2.041793 11 H 2.182199 3.408807 3.852392 3.327670 1.083239 12 N 2.360501 2.724576 2.360507 1.352341 1.352372 6 7 8 9 10 6 H 0.000000 7 H 2.507040 0.000000 8 H 4.327306 2.507106 0.000000 9 H 4.934902 4.319711 2.521125 0.000000 10 H 4.166109 4.826699 4.166097 2.325260 0.000000 11 H 2.521182 4.319712 4.934911 4.158958 2.325234 12 N 3.339120 3.809779 3.339103 2.079611 1.016920 11 12 11 H 0.000000 12 N 2.079614 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716610 1.211783 -0.000005 2 6 0 -1.415548 0.000135 -0.000015 3 6 0 -0.716873 -1.211635 0.000011 4 6 0 0.666826 -1.190268 -0.000004 5 6 0 0.667060 1.190149 0.000018 6 1 0 -1.234046 2.163768 0.000001 7 1 0 -2.500752 0.000274 0.000005 8 1 0 -1.234458 -2.163538 0.000032 9 1 0 1.285270 -2.079615 0.000010 10 1 0 2.325947 -0.000235 -0.000009 11 1 0 1.285722 2.079343 0.000020 12 7 0 1.309027 -0.000140 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831463 5.6655863 2.8618813 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9891258836 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=27462439. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668073955 A.U. after 14 cycles Convg = 0.2680D-08 -V/T = 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.63690 -10.45806 -10.45805 -10.41808 -10.40823 Alpha occ. eigenvalues -- -10.40821 -1.21401 -1.02629 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79011 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65084 -0.64064 -0.57741 -0.57432 -0.50847 Alpha occ. eigenvalues -- -0.47885 Alpha virt. eigenvalues -- -0.25840 -0.22034 -0.12817 -0.07317 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06133 Alpha virt. eigenvalues -- 0.08176 0.09928 0.10519 0.22787 0.25359 Alpha virt. eigenvalues -- 0.31050 0.32158 0.34488 0.36223 0.38381 Alpha virt. eigenvalues -- 0.38783 0.39753 0.40259 0.41020 0.43118 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63204 0.64882 0.70355 0.71890 Alpha virt. eigenvalues -- 0.76126 0.78772 0.86487 0.90184 0.94544 Alpha virt. eigenvalues -- 0.96118 1.01904 1.05306 1.05611 1.17129 Alpha virt. eigenvalues -- 1.17287 1.19577 1.19721 1.22931 1.27448 Alpha virt. eigenvalues -- 1.49187 1.52415 1.55292 1.67951 1.68150 Alpha virt. eigenvalues -- 1.74586 1.75805 1.76372 1.76525 1.77668 Alpha virt. eigenvalues -- 1.81694 1.87605 1.91155 2.06880 2.08227 Alpha virt. eigenvalues -- 2.13626 2.15861 2.16481 2.19605 2.20169 Alpha virt. eigenvalues -- 2.20806 2.22534 2.22918 2.26427 2.26484 Alpha virt. eigenvalues -- 2.27926 2.36167 2.39381 2.39826 2.45312 Alpha virt. eigenvalues -- 2.57583 2.60423 2.61724 2.83166 2.85817 Alpha virt. eigenvalues -- 2.90802 3.03108 3.03178 3.04327 3.17194 Alpha virt. eigenvalues -- 3.28349 3.32199 3.75443 3.86417 3.94838 Alpha virt. eigenvalues -- 3.98241 4.13670 4.22308 4.57602 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.63690 -10.45806 -10.45805 -10.41808 -10.40823 1 1 C 1S 0.00000 -0.00350 0.00468 0.02689 -0.70100 2 2S 0.00009 0.00013 0.00009 0.00081 -0.03513 3 2PX -0.00003 0.00014 -0.00031 0.00013 -0.00024 4 2PY 0.00000 0.00003 -0.00001 0.00030 0.00030 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00038 -0.00444 0.00033 0.00691 0.01068 7 3PX -0.00014 -0.00307 0.00082 0.00033 0.00101 8 3PY 0.00029 0.00000 0.00175 -0.00355 -0.00199 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00008 0.00022 -0.00039 -0.00060 0.00643 11 4YY -0.00004 0.00020 -0.00031 -0.00070 0.00653 12 4ZZ 0.00000 0.00011 -0.00011 -0.00045 0.00676 13 4XY 0.00006 0.00002 0.00003 -0.00013 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.00002 0.99208 -0.00006 17 2S -0.00001 -0.00005 -0.00037 0.04947 0.00000 18 2PX 0.00000 0.00000 -0.00003 0.00042 0.00000 19 2PY 0.00000 0.00007 -0.00001 0.00000 0.00036 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00043 0.00043 0.00292 -0.01749 0.00002 22 3PX 0.00024 0.00027 0.00186 -0.00432 0.00001 23 3PY 0.00000 -0.00141 0.00021 0.00000 -0.00221 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00001 0.00002 0.00013 -0.00910 0.00000 26 4YY -0.00001 0.00002 0.00011 -0.00907 0.00000 27 4ZZ 0.00000 -0.00002 -0.00011 -0.00952 0.00000 28 4XY 0.00000 -0.00009 0.00001 0.00000 0.00015 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00470 0.00347 0.02689 0.70298 32 2S 0.00009 -0.00010 0.00012 0.00081 0.03523 33 2PX -0.00003 -0.00022 -0.00026 0.00013 0.00024 34 2PY 0.00000 0.00003 0.00000 -0.00030 0.00030 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00038 0.00435 -0.00097 0.00691 -0.01073 37 3PX -0.00014 0.00317 -0.00010 0.00033 -0.00102 38 3PY -0.00029 -0.00051 -0.00168 0.00356 -0.00200 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00008 -0.00033 -0.00031 -0.00060 -0.00645 41 4YY -0.00004 -0.00028 -0.00023 -0.00070 -0.00654 42 4ZZ 0.00000 -0.00014 -0.00007 -0.00045 -0.00678 43 4XY -0.00006 0.00001 -0.00003 0.00013 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00004 0.79682 0.59213 -0.00020 -0.00444 47 2S 0.00020 0.03960 0.02888 -0.00012 -0.00049 48 2PX 0.00017 0.00022 0.00029 0.00007 0.00026 49 2PY 0.00028 0.00091 0.00059 -0.00003 0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00029 -0.00964 -0.00412 -0.00196 0.00407 52 3PX -0.00028 0.00376 -0.00115 0.00059 -0.00139 53 3PY 0.00003 -0.00024 0.00200 -0.00080 0.00090 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00009 -0.00725 -0.00536 0.00006 -0.00033 56 4YY 0.00012 -0.00719 -0.00514 0.00001 -0.00014 57 4ZZ -0.00002 -0.00769 -0.00592 -0.00004 -0.00004 58 4XY 0.00002 0.00013 0.00013 -0.00002 -0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00004 -0.59224 0.79674 -0.00020 0.00442 62 2S 0.00020 -0.02959 0.03907 -0.00012 0.00049 63 2PX 0.00017 -0.00013 0.00034 0.00007 -0.00026 64 2PY -0.00028 0.00070 -0.00082 0.00003 0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00029 0.00804 -0.00672 -0.00196 -0.00405 67 3PX -0.00028 -0.00393 -0.00002 0.00059 0.00138 68 3PY -0.00003 -0.00080 -0.00185 0.00080 0.00090 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00009 0.00539 -0.00722 0.00006 0.00033 71 4YY 0.00012 0.00540 -0.00700 0.00001 0.00014 72 4ZZ -0.00002 0.00566 -0.00789 -0.00004 0.00004 73 4XY -0.00002 0.00009 -0.00016 0.00002 -0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00003 -0.00008 0.00004 0.00034 77 2S -0.00011 -0.00023 -0.00042 0.00072 -0.00066 78 3PX 0.00000 0.00003 0.00004 0.00005 0.00006 79 3PY -0.00002 0.00007 -0.00009 -0.00006 -0.00012 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00001 0.00000 0.00002 -0.00050 0.00000 82 2S 0.00005 0.00009 0.00063 0.00081 0.00000 83 3PX 0.00000 0.00000 -0.00002 -0.00019 0.00000 84 3PY 0.00000 0.00001 0.00000 0.00000 0.00002 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 -0.00005 -0.00007 0.00004 -0.00034 87 2S -0.00011 0.00010 -0.00047 0.00072 0.00066 88 3PX 0.00000 -0.00002 0.00004 0.00005 -0.00006 89 3PY 0.00002 0.00009 0.00007 0.00006 -0.00012 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00003 -0.00048 -0.00011 -0.00002 0.00000 92 2S 0.00011 0.00061 0.00206 -0.00008 0.00021 93 3PX 0.00000 -0.00005 0.00002 -0.00003 -0.00003 94 3PY -0.00008 -0.00019 -0.00010 0.00000 0.00004 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00032 -0.00001 -0.00010 0.00003 0.00000 97 2S -0.00062 -0.00007 -0.00047 0.00005 0.00000 98 3PX -0.00003 -0.00003 -0.00020 -0.00001 0.00000 99 3PY 0.00000 -0.00023 0.00003 0.00000 -0.00006 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S -0.00003 0.00043 -0.00024 -0.00002 0.00000 102 2S 0.00011 0.00001 0.00215 -0.00008 -0.00021 103 3PX 0.00000 0.00005 0.00001 -0.00003 0.00003 104 3PY 0.00008 -0.00016 0.00015 0.00000 0.00004 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.99262 -0.00003 -0.00021 -0.00004 0.00000 107 2S 0.03486 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6 3S -0.01726 0.09453 0.12959 0.12691 -0.00094 7 3PX -0.00290 0.02315 -0.00080 -0.00005 -0.02188 8 3PY 0.00517 -0.05004 -0.00219 -0.00746 -0.02310 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00641 0.00433 -0.00201 0.00633 -0.00788 11 4YY -0.00638 -0.00026 0.00380 -0.00563 0.01048 12 4ZZ -0.00671 -0.00468 -0.01192 -0.00925 0.00094 13 4XY 0.00002 -0.00157 0.00444 -0.00074 0.00689 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.03868 -0.01981 -0.13612 0.00001 -0.12724 17 2S -0.00279 0.04176 0.26657 -0.00001 0.26410 18 2PX -0.00030 0.02246 0.07642 0.00001 -0.03920 19 2PY 0.00000 0.00000 -0.00001 0.08346 -0.00006 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.01355 -0.05504 0.18788 -0.00001 0.20746 22 3PX 0.00630 -0.03709 0.02225 0.00000 -0.03703 23 3PY 0.00000 0.00001 0.00000 -0.00191 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00011 0.00155 -0.00101 0.00000 -0.00608 26 4YY -0.00027 -0.00004 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3S 0.53748 7 3PX 0.15721 8 3PY 0.23990 9 3PZ 0.38291 10 4XX 0.00087 11 4YY 0.00227 12 4ZZ -0.02447 13 4XY 0.01058 14 4XZ 0.00403 15 4YZ 0.00312 16 2 C 1S 1.99196 17 2S 0.73011 18 2PX 0.78440 19 2PY 0.76741 20 2PZ 0.49067 21 3S 0.51121 22 3PX 0.23857 23 3PY 0.15093 24 3PZ 0.34588 25 4XX 0.00148 26 4YY 0.00055 27 4ZZ -0.02453 28 4XY 0.01170 29 4XZ 0.00283 30 4YZ 0.00532 31 3 C 1S 1.99192 32 2S 0.71805 33 2PX 0.75380 34 2PY 0.77758 35 2PZ 0.55021 36 3S 0.53748 37 3PX 0.15723 38 3PY 0.23987 39 3PZ 0.38291 40 4XX 0.00087 41 4YY 0.00227 42 4ZZ -0.02447 43 4XY 0.01058 44 4XZ 0.00403 45 4YZ 0.00312 46 4 C 1S 1.99174 47 2S 0.73180 48 2PX 0.78620 49 2PY 0.71278 50 2PZ 0.54813 51 3S 0.38606 52 3PX 0.19901 53 3PY 0.11012 54 3PZ 0.34477 55 4XX 0.00155 56 4YY 0.00198 57 4ZZ -0.02558 58 4XY 0.01980 59 4XZ 0.00668 60 4YZ 0.00630 61 5 C 1S 1.99174 62 2S 0.73180 63 2PX 0.78622 64 2PY 0.71274 65 2PZ 0.54814 66 3S 0.38606 67 3PX 0.19904 68 3PY 0.11009 69 3PZ 0.34479 70 4XX 0.00155 71 4YY 0.00198 72 4ZZ -0.02558 73 4XY 0.01980 74 4XZ 0.00668 75 4YZ 0.00630 76 6 H 1S 0.52521 77 2S 0.27208 78 3PX 0.00349 79 3PY 0.00737 80 3PZ 0.00234 81 7 H 1S 0.52692 82 2S 0.26959 83 3PX 0.00909 84 3PY 0.00177 85 3PZ 0.00198 86 8 H 1S 0.52521 87 2S 0.27208 88 3PX 0.00349 89 3PY 0.00736 90 3PZ 0.00234 91 9 H 1S 0.52516 92 2S 0.25050 93 3PX 0.00368 94 3PY 0.00690 95 3PZ 0.00234 96 10 H 1S 0.50272 97 2S 0.13005 98 3PX 0.01615 99 3PY 0.00339 100 3PZ 0.00564 101 11 H 1S 0.52516 102 2S 0.25050 103 3PX 0.00368 104 3PY 0.00689 105 3PZ 0.00234 106 12 N 1S 1.99167 107 2S 0.78056 108 2PX 0.84860 109 2PY 0.84465 110 2PZ 0.85527 111 3S 0.89272 112 3PX 0.38782 113 3PY 0.29379 114 3PZ 0.57950 115 4XX -0.00192 116 4YY 0.00441 117 4ZZ -0.02551 118 4XY 0.00970 119 4XZ 0.00179 120 4YZ 0.00943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.781385 0.514052 -0.018871 -0.035855 0.544360 0.384673 2 C 0.514052 4.757839 0.514071 -0.034410 -0.034409 -0.026767 3 C -0.018871 0.514071 4.781386 0.544338 -0.035856 0.003882 4 C -0.035855 -0.034410 0.544338 4.712268 -0.053546 0.000292 5 C 0.544360 -0.034409 -0.035856 -0.053546 4.712269 -0.034469 6 H 0.384673 -0.026767 0.003882 0.000292 -0.034469 0.487336 7 H -0.034063 0.381155 -0.034062 0.004484 0.004484 -0.004563 8 H 0.003882 -0.026766 0.384673 -0.034469 0.000292 -0.000109 9 H 0.000146 0.003233 -0.024924 0.382042 0.003085 0.000009 10 H 0.003910 -0.000052 0.003910 -0.027776 -0.027775 -0.000105 11 H -0.024922 0.003233 0.000146 0.003086 0.382043 -0.003081 12 N -0.013241 -0.042671 -0.013240 0.360890 0.360875 0.003386 7 8 9 10 11 12 1 C -0.034063 0.003882 0.000146 0.003910 -0.024922 -0.013241 2 C 0.381155 -0.026766 0.003233 -0.000052 0.003233 -0.042671 3 C -0.034062 0.384673 -0.024924 0.003910 0.000146 -0.013240 4 C 0.004484 -0.034469 0.382042 -0.027776 0.003086 0.360890 5 C 0.004484 0.000292 0.003085 -0.027775 0.382043 0.360875 6 H -0.004563 -0.000109 0.000009 -0.000105 -0.003081 0.003386 7 H 0.496697 -0.004562 -0.000107 0.000013 -0.000107 -0.000012 8 H -0.004562 0.487336 -0.003081 -0.000105 0.000009 0.003386 9 H -0.000107 -0.003081 0.473717 -0.004808 -0.000135 -0.040609 10 H 0.000013 -0.000105 -0.004808 0.358385 -0.004808 0.357162 11 H -0.000107 0.000009 -0.000135 -0.004808 0.473718 -0.040610 12 N -0.000012 0.003386 -0.040609 0.357162 -0.040610 6.537152 Mulliken atomic charges: 1 1 C -0.105456 2 C -0.008508 3 C -0.105453 4 C 0.178657 5 C 0.178647 6 H 0.189515 7 H 0.190644 8 H 0.189515 9 H 0.211430 10 H 0.342049 11 H 0.211428 12 N -0.472467 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084060 2 C 0.182135 3 C 0.084062 4 C 0.390087 5 C 0.390075 12 N -0.130418 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 433.1658 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8727 Y= -0.0002 Z= 0.0000 Tot= 1.8727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7625 YY= -20.5248 ZZ= -35.4045 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4681 YY= 3.7058 ZZ= -11.1739 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2129 YYY= -0.0015 ZZZ= 0.0000 XYY= 2.8394 XXY= -0.0003 XXZ= 0.0001 XZZ= 1.7584 YZZ= -0.0002 YYZ= 0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6005 YYYY= -204.3919 ZZZZ= -34.0055 XXXY= -0.0027 XXXZ= -0.0004 YYYX= -0.0013 YYYZ= -0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6983 XXZZ= -51.4852 YYZZ= -53.7606 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= -0.0004 N-N= 2.159891258836D+02 E-N=-9.985014654778D+02 KE= 2.461911177643D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.636903 21.955751 2 O -10.458061 15.881355 3 O -10.458050 15.880069 4 O -10.418083 15.880705 5 O -10.408228 15.879624 6 O -10.408214 15.881303 7 O -1.214015 1.925823 8 O -1.026295 1.624800 9 O -0.993213 1.710519 10 O -0.864057 1.613229 11 O -0.859818 1.633166 12 O -0.790107 1.277391 13 O -0.705949 1.536510 14 O -0.699526 1.384849 15 O -0.665892 1.246210 16 O -0.650839 1.253539 17 O -0.640637 1.272481 18 O -0.577414 1.412656 19 O -0.574317 1.435288 20 O -0.508466 1.240220 21 O -0.478855 1.170073 22 V -0.258405 1.578123 23 V -0.220344 1.413753 24 V -0.128168 1.051211 25 V -0.073170 1.755263 26 V -0.059814 1.099616 27 V -0.043431 1.025843 28 V -0.035299 1.469617 29 V -0.004951 1.370033 30 V 0.012020 1.303631 31 V 0.061334 1.531568 32 V 0.081758 1.730474 33 V 0.099278 1.592540 34 V 0.105193 1.609167 35 V 0.227873 1.389469 36 V 0.253595 1.889934 37 V 0.310497 1.989841 38 V 0.321575 2.108608 39 V 0.344878 2.347369 40 V 0.362227 2.141845 41 V 0.383807 1.979098 42 V 0.387831 2.139249 43 V 0.397528 2.044991 44 V 0.402588 2.230859 45 V 0.410203 2.004488 46 V 0.431181 2.384924 47 V 0.457042 2.143271 48 V 0.490037 2.277545 49 V 0.590524 2.572861 50 V 0.605656 2.748903 51 V 0.611279 2.489842 52 V 0.622641 2.474412 53 V 0.632041 2.556505 54 V 0.648819 2.414706 55 V 0.703547 2.649138 56 V 0.718899 2.443787 57 V 0.761258 2.395684 58 V 0.787715 2.633231 59 V 0.864869 2.103442 60 V 0.901841 2.262717 61 V 0.945442 2.190983 62 V 0.961178 2.311361 63 V 1.019040 2.410583 64 V 1.053061 2.375053 65 V 1.056113 2.390348 66 V 1.171288 2.512586 67 V 1.172866 2.514243 68 V 1.195770 2.565223 69 V 1.197215 2.560602 70 V 1.229307 2.504668 71 V 1.274481 2.701045 72 V 1.491869 2.802314 73 V 1.524151 2.923482 74 V 1.552920 3.146923 75 V 1.679507 3.315521 76 V 1.681504 3.307530 77 V 1.745856 3.336632 78 V 1.758049 3.035003 79 V 1.763725 3.217270 80 V 1.765254 3.038515 81 V 1.776683 3.354641 82 V 1.816939 2.999391 83 V 1.876045 3.521748 84 V 1.911547 3.632660 85 V 2.068802 3.530570 86 V 2.082274 3.568478 87 V 2.136259 3.542405 88 V 2.158609 3.273315 89 V 2.164814 3.581233 90 V 2.196051 3.329171 91 V 2.201685 3.534262 92 V 2.208062 3.340168 93 V 2.225343 3.616201 94 V 2.229177 3.865995 95 V 2.264267 4.057172 96 V 2.264840 3.995316 97 V 2.279263 3.955646 98 V 2.361669 3.924917 99 V 2.393809 3.605639 100 V 2.398262 3.621999 101 V 2.453116 3.968629 102 V 2.575829 3.863449 103 V 2.604228 4.211356 104 V 2.617235 4.348593 105 V 2.831656 4.508702 106 V 2.858172 4.520345 107 V 2.908018 5.108315 108 V 3.031079 5.214319 109 V 3.031783 4.841071 110 V 3.043266 4.924663 111 V 3.171938 5.103481 112 V 3.283493 5.580591 113 V 3.321993 5.440661 114 V 3.754431 6.116378 115 V 3.864171 10.122474 116 V 3.948378 10.123466 117 V 3.982413 10.170735 118 V 4.136696 9.764106 119 V 4.223084 9.848913 120 V 4.576020 9.877964 Total kinetic energy from orbitals= 2.461911177643D+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 MO Storage needed: 43764 in NPA, 58119 in NBO (1703935184 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 -0.39724 3 C 1 S Ryd( 3S) 0.00068 0.97782 4 C 1 S Ryd( 4S) 0.00002 3.85861 5 C 1 px Val( 2p) 1.08630 -0.25538 6 C 1 px Ryd( 3p) 0.00477 0.60320 7 C 1 py Val( 2p) 1.19949 -0.26452 8 C 1 py Ryd( 3p) 0.00507 0.82213 9 C 1 pz Val( 2p) 0.95415 -0.31078 10 C 1 pz Ryd( 3p) 0.00024 0.42472 11 C 1 dxy Ryd( 3d) 0.00052 2.32710 12 C 1 dxz Ryd( 3d) 0.00040 1.72395 13 C 1 dyz Ryd( 3d) 0.00046 1.69915 14 C 1 dx2y2 Ryd( 3d) 0.00075 2.29265 15 C 1 dz2 Ryd( 3d) 0.00039 2.13835 16 C 2 S Cor( 1S) 1.99913 -10.27365 17 C 2 S Val( 2S) 0.99095 -0.39717 18 C 2 S Ryd( 3S) 0.00058 0.96778 19 C 2 S Ryd( 4S) 0.00003 3.85149 20 C 2 px Val( 2p) 1.22952 -0.26778 21 C 2 px Ryd( 3p) 0.00616 0.92302 22 C 2 py Val( 2p) 1.04570 -0.24041 23 C 2 py Ryd( 3p) 0.00423 0.50531 24 C 2 pz Val( 2p) 0.84324 -0.30727 25 C 2 pz Ryd( 3p) 0.00009 0.42492 26 C 2 dxy Ryd( 3d) 0.00070 2.23429 27 C 2 dxz Ryd( 3d) 0.00049 1.68096 28 C 2 dyz Ryd( 3d) 0.00046 1.72786 29 C 2 dx2y2 Ryd( 3d) 0.00074 2.35890 30 C 2 dz2 Ryd( 3d) 0.00038 2.13868 31 C 3 S Cor( 1S) 1.99912 -10.26444 32 C 3 S Val( 2S) 0.98866 -0.39724 33 C 3 S Ryd( 3S) 0.00068 0.97784 34 C 3 S Ryd( 4S) 0.00002 3.85858 35 C 3 px Val( 2p) 1.08632 -0.25538 36 C 3 px Ryd( 3p) 0.00477 0.60325 37 C 3 py Val( 2p) 1.19947 -0.26452 38 C 3 py Ryd( 3p) 0.00507 0.82208 39 C 3 pz Val( 2p) 0.95416 -0.31078 40 C 3 pz Ryd( 3p) 0.00024 0.42472 41 C 3 dxy Ryd( 3d) 0.00052 2.32712 42 C 3 dxz Ryd( 3d) 0.00040 1.72393 43 C 3 dyz Ryd( 3d) 0.00046 1.69917 44 C 3 dx2y2 Ryd( 3d) 0.00075 2.29263 45 C 3 dz2 Ryd( 3d) 0.00039 2.13835 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) 1.07421 -0.26272 51 C 4 px Ryd( 3p) 0.00665 0.53543 52 C 4 py Val( 2p) 0.99152 -0.24982 53 C 4 py Ryd( 3p) 0.00563 0.70092 54 C 4 pz Val( 2p) 0.89273 -0.33293 55 C 4 pz Ryd( 3p) 0.00124 0.38492 56 C 4 dxy Ryd( 3d) 0.00123 2.34511 57 C 4 dxz Ryd( 3d) 0.00068 1.70626 58 C 4 dyz Ryd( 3d) 0.00081 1.69423 59 C 4 dx2y2 Ryd( 3d) 0.00083 2.23919 60 C 4 dz2 Ryd( 3d) 0.00043 2.12807 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 0.76057 64 C 5 S Ryd( 4S) 0.00008 3.79146 65 C 5 px Val( 2p) 1.07429 -0.26273 66 C 5 px Ryd( 3p) 0.00665 0.53554 67 C 5 py Val( 2p) 0.99144 -0.24981 68 C 5 py Ryd( 3p) 0.00563 0.70082 69 C 5 pz Val( 2p) 0.89275 -0.33293 70 C 5 pz Ryd( 3p) 0.00124 0.38493 71 C 5 dxy Ryd( 3d) 0.00123 2.34517 72 C 5 dxz Ryd( 3d) 0.00068 1.70626 73 C 5 dyz Ryd( 3d) 0.00081 1.69423 74 C 5 dx2y2 Ryd( 3d) 0.00083 2.23913 75 C 5 dz2 Ryd( 3d) 0.00043 2.12808 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) 0.00014 2.45237 79 H 6 py Ryd( 2p) 0.00033 2.72986 80 H 6 pz Ryd( 2p) 0.00008 2.04666 81 H 7 S Val( 1S) 0.70718 -0.06361 82 H 7 S Ryd( 2S) 0.00057 0.39412 83 H 7 px Ryd( 2p) 0.00044 2.84069 84 H 7 py Ryd( 2p) 0.00005 2.34666 85 H 7 pz Ryd( 2p) 0.00006 2.04419 86 H 8 S Val( 1S) 0.70179 -0.06342 87 H 8 S Ryd( 2S) 0.00048 0.39262 88 H 8 px Ryd( 2p) 0.00014 2.45243 89 H 8 py Ryd( 2p) 0.00033 2.72980 90 H 8 pz Ryd( 2p) 0.00008 2.04666 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) 0.00015 2.46338 94 H 9 py Ryd( 2p) 0.00034 2.67550 95 H 9 pz Ryd( 2p) 0.00008 2.02041 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) 0.00062 2.82970 99 H 10 py Ryd( 2p) 0.00013 2.31334 100 H 10 pz Ryd( 2p) 0.00027 2.02720 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) 0.00015 2.46350 104 H 11 py Ryd( 2p) 0.00034 2.67539 105 H 11 pz Ryd( 2p) 0.00008 2.02041 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 1.20568 109 N 12 S Ryd( 4S) 0.00002 3.75695 110 N 12 px Val( 2p) 1.44558 -0.49499 111 N 12 px Ryd( 3p) 0.00381 1.17309 112 N 12 py Val( 2p) 1.31862 -0.48422 113 N 12 py Ryd( 3p) 0.00179 0.84382 114 N 12 pz Val( 2p) 1.45190 -0.48744 115 N 12 pz Ryd( 3p) 0.00050 0.55153 116 N 12 dxy Ryd( 3d) 0.00052 2.31728 117 N 12 dxz Ryd( 3d) 0.00030 1.64976 118 N 12 dyz Ryd( 3d) 0.00089 1.70896 119 N 12 dx2y2 Ryd( 3d) 0.00072 2.47592 120 N 12 dz2 Ryd( 3d) 0.00052 2.10538 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 4.10941 0.01386 6.12241 C 3 -0.24104 1.99912 4.22860 0.01331 6.24104 C 4 0.07100 1.99918 3.91066 0.01916 5.92900 C 5 0.07098 1.99918 3.91068 0.01916 5.92902 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 39.52442 2.47558 6 13 0 2 2 3 0.47 4(2) 1.80 39.52445 2.47555 6 13 0 2 2 3 0.47 5(1) 1.70 39.52445 2.47555 6 13 0 2 2 3 0.47 6(2) 1.70 39.52442 2.47558 6 13 0 2 2 3 0.47 7(1) 1.60 40.47145 1.52855 6 14 0 1 1 3 0.41 8(2) 1.60 40.47145 1.52855 6 14 0 1 1 3 0.41 9(1) 1.50 39.45930 2.54070 6 14 0 1 2 5 0.74 10(2) 1.50 40.47145 1.52855 6 14 0 1 1 3 0.41 11(3) 1.50 40.77821 1.22179 6 15 0 0 0 3 0.47 12(4) 1.50 39.76593 2.23407 6 15 0 0 1 5 0.74 13(5) 1.50 40.77807 1.22193 6 15 0 0 0 3 0.47 14(6) 1.50 39.45931 2.54069 6 14 0 1 2 5 0.74 15(7) 1.50 40.47145 1.52855 6 14 0 1 1 3 0.41 16(8) 1.50 40.77821 1.22179 6 15 0 0 0 3 0.47 17(9) 1.50 39.76593 2.23407 6 15 0 0 1 5 0.74 18(1) 1.50 40.77821 1.22179 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 28.78309 ( 95.944% of 30) ================== ============================ Total Lewis 40.77821 ( 97.091% of 42) ----------------------------------------------------- Valence non-Lewis 1.16105 ( 2.764% of 42) Rydberg non-Lewis 0.06074 ( 0.145% of 42) ================== ============================ Total non-Lewis 1.22179 ( 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 -0.4185 -0.0371 -0.6897 0.0068 0.0000 0.0000 0.0122 0.0000 0.0000 -0.0118 -0.0115 ( 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 0.3935 -0.0234 0.7063 0.0290 0.0000 0.0000 0.0169 0.0000 0.0000 -0.0060 -0.0113 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 0.8145 0.0194 -0.0009 0.0320 0.0000 0.0000 -0.0047 0.0000 0.0000 0.0179 -0.0119 ( 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 -0.7832 -0.0046 0.0142 0.0331 0.0000 0.0000 0.0053 0.0000 0.0000 0.0168 -0.0095 3. (1.61445) 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0068 0.0000 0.0191 -0.0159 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 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0175 0.0000 -0.0196 -0.0153 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 -0.3988 0.0072 0.7229 -0.0181 0.0000 0.0000 -0.0109 0.0000 0.0000 -0.0085 -0.0099 ( 35.17%) 0.5930* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 0.0116 -0.0208 0.0000 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 0.3934 -0.0234 -0.7064 -0.0290 0.0000 0.0000 -0.0169 0.0000 0.0000 -0.0060 -0.0113 ( 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 -0.4184 -0.0371 0.6898 -0.0068 0.0000 0.0000 -0.0122 0.0000 0.0000 -0.0118 -0.0115 6. (1.54879) 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0036 0.0000 0.0241 -0.0101 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0080 0.0000 0.0086 0.0228 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 0.8298 -0.0198 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0153 0.0101 ( 35.36%) 0.5947* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 -0.0242 0.0000 0.0000 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 0.8145 0.0194 0.0007 -0.0320 0.0000 0.0000 0.0047 0.0000 0.0000 0.0179 -0.0119 ( 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 -0.7832 -0.0046 -0.0140 -0.0331 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0168 -0.0095 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 0.3989 -0.0072 0.7228 -0.0181 0.0000 0.0000 -0.0109 0.0000 0.0000 0.0085 0.0099 ( 35.17%) 0.5930* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 -0.0116 -0.0208 0.0000 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 -0.4693 0.0193 0.6666 -0.0183 0.0000 0.0000 0.0164 0.0000 0.0000 0.0019 0.0092 ( 35.74%) 0.5978* H 9 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0128 -0.0209 0.0000 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 0.4043 0.0563 0.7416 0.0277 0.0000 0.0000 0.0252 0.0000 0.0000 -0.0185 -0.0179 ( 63.32%) 0.7957* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6047 -0.0037 0.0006 -0.3660 0.0187 -0.7069 -0.0132 0.0000 0.0000 0.0107 0.0000 0.0000 -0.0059 -0.0115 12. (1.82447) 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 0.0000 0.0000 0.0000 0.0000 0.9991 0.0132 0.0000 0.0102 0.0394 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 0.0000 0.0000 0.0000 0.0000 0.9999 0.0036 0.0000 -0.0128 -0.0077 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 0.4694 -0.0193 0.6664 -0.0183 0.0000 0.0000 0.0164 0.0000 0.0000 -0.0019 -0.0092 ( 35.74%) 0.5978* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 -0.0128 -0.0209 0.0000 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 0.4042 0.0563 -0.7417 -0.0277 0.0000 0.0000 -0.0252 0.0000 0.0000 -0.0185 -0.0179 ( 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 -0.3658 0.0187 0.7069 0.0132 0.0000 0.0000 -0.0107 0.0000 0.0000 -0.0059 -0.0115 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 -0.0342 0.0000 0.0000 ( 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 0.8553 -0.0091 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0115 -0.0106 16. (1.99913) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 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 -0.0002 0.0000 0.0000 0.0000 0.0000 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 -0.0001 0.0000 -0.0002 0.0000 0.0000 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 0.0002 0.0000 -0.0002 0.0000 0.0000 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 0.0002 0.0000 0.0002 0.0000 0.0000 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 0.0001 0.0000 0.0000 0.0000 0.0000 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 -0.0091 -0.5676 0.0329 0.7789 0.0000 0.0000 0.1934 0.0000 0.0000 0.1551 0.0192 23. (0.00237) RY*( 2) C 1 s( 0.07%)p99.99( 99.16%)d10.35( 0.77%) 0.0000 -0.0020 0.0203 -0.0180 -0.0387 0.8040 -0.0137 0.5861 0.0000 0.0000 0.0492 0.0000 0.0000 -0.0721 -0.0077 24. (0.00036) RY*( 3) C 1 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0065 0.0809 0.0000 0.8278 0.5551 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 0.0688 0.0216 -0.0231 -0.0134 -0.0385 0.0000 -0.0003 -0.0445 -0.0001 0.0000 -0.3670 0.0016 26. (0.00020) RY*( 5) C 1 s( 0.00%)p 1.00( 84.50%)d 0.18( 15.50%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9193 0.0000 0.1533 -0.3626 -0.0001 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( 36.10%)p 0.03( 1.20%)d 1.74( 62.70%) 29. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 14.90%)d 5.71( 85.10%) 30. (0.00001) RY*( 9) C 1 s( 9.45%)p 0.50( 4.76%)d 9.07( 85.79%) 31. (0.00001) RY*(10) C 1 s( 55.48%)p 0.00( 0.05%)d 0.80( 44.47%) 32. (0.00524) RY*( 1) C 2 s( 1.27%)p72.36( 91.68%)d 5.57( 7.06%) 0.0000 -0.0145 0.1098 0.0199 -0.0361 -0.9568 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.2641 0.0286 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 0.0001 -0.0382 0.9935 0.0000 0.0000 -0.1069 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0102 -0.0158 0.0000 -0.0078 0.9998 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 0.0228 0.0434 0.0000 0.0000 0.0000 -0.0001 0.0002 0.0000 0.0000 0.2560 0.1224 36. (0.00010) RY*( 5) C 2 s( 0.00%)p 1.00( 1.20%)d82.29( 98.80%) 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 78.72%)d 0.27( 21.28%) 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( 30.07%)p 0.21( 6.18%)d 2.12( 63.75%) 41. (0.00001) RY*(10) C 2 s( 21.12%)p 0.04( 0.91%)d 3.69( 77.98%) 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 -0.0091 -0.5677 -0.0329 -0.7788 0.0000 0.0000 -0.1934 0.0000 0.0000 0.1550 0.0192 43. (0.00237) RY*( 2) C 3 s( 0.07%)p99.99( 99.16%)d10.33( 0.77%) 0.0000 -0.0020 0.0203 -0.0180 -0.0387 0.8039 0.0137 -0.5862 0.0000 0.0000 -0.0491 0.0000 0.0000 -0.0722 -0.0077 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 0.0000 0.0000 0.0000 0.0000 0.0064 -0.0328 0.0000 0.8028 -0.5953 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 0.0216 -0.0231 0.0134 0.0385 0.0000 0.0000 0.0447 0.0000 0.0000 -0.3669 0.0016 46. (0.00019) RY*( 5) C 3 s( 0.00%)p 1.00( 85.05%)d 0.18( 14.95%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.9222 0.0000 0.2539 0.2916 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( 36.10%)p 0.03( 1.20%)d 1.74( 62.70%) 49. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 14.90%)d 5.71( 85.10%) 50. (0.00001) RY*( 9) C 3 s( 9.46%)p 0.50( 4.76%)d 9.07( 85.78%) 51. (0.00001) RY*(10) C 3 s( 55.48%)p 0.00( 0.05%)d 0.80( 44.47%) 52. (0.00574) RY*( 1) C 4 s( 0.04%)p99.99( 91.67%)d99.99( 8.29%) 0.0000 -0.0087 0.0180 0.0048 0.0159 0.7469 -0.0406 -0.5975 0.0000 0.0000 0.2477 0.0000 0.0000 0.1462 0.0121 53. (0.00295) RY*( 2) C 4 s( 0.00%)p 1.00( 52.63%)d 0.90( 47.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 -0.0334 0.7247 0.0000 0.4968 0.4762 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 0.0440 -0.6334 0.0408 -0.7522 0.0000 0.0000 0.1246 -0.0001 -0.0001 -0.0562 0.0440 55. (0.00044) RY*( 4) C 4 s( 86.28%)p 0.01( 0.53%)d 0.15( 13.18%) 0.0000 0.0091 0.9284 0.0301 0.0077 0.0581 0.0431 0.0073 0.0000 0.0000 -0.3166 0.0000 0.0000 0.1593 0.0788 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 0.0000 0.0000 0.0000 0.0000 -0.0047 -0.6153 0.0000 0.7785 0.1238 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 -0.0252 0.0930 -0.0186 0.0754 0.0000 0.0000 0.3881 0.0000 0.0000 -0.8594 -0.0665 58. (0.00007) RY*( 7) C 4 s( 79.27%)p 0.02( 1.30%)d 0.24( 19.42%) 59. (0.00002) RY*( 8) C 4 s( 19.28%)p 0.39( 7.58%)d 3.79( 73.14%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 61. (0.00001) RY*(10) C 4 s( 5.05%)p 0.12( 0.60%)d18.66( 94.35%) 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 0.0160 0.7470 0.0406 0.5973 0.0000 0.0000 -0.2478 0.0000 0.0000 0.1461 0.0120 63. (0.00270) RY*( 2) C 5 s( 0.88%)p99.99( 97.05%)d 2.33( 2.06%) 0.0000 0.0152 0.0918 -0.0129 0.0440 -0.6332 -0.0409 0.7523 0.0000 0.0000 -0.1246 0.0000 0.0000 -0.0562 0.0440 64. (0.00186) RY*( 3) C 5 s( 0.00%)p 1.00( 52.31%)d 0.91( 47.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0151 0.7231 0.0000 0.4984 -0.4780 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 0.0077 0.0580 -0.0431 -0.0073 0.0000 0.0001 0.3165 -0.0001 0.0000 0.1593 0.0788 66. (0.00038) RY*( 5) C 5 s( 0.00%)p 1.00( 38.08%)d 1.63( 61.92%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 -0.6171 0.0000 0.7772 -0.1230 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 0.1218 -0.0252 0.0929 0.0186 -0.0755 0.0000 0.0000 -0.3878 0.0000 0.0000 -0.8595 -0.0665 68. (0.00007) RY*( 7) C 5 s( 79.28%)p 0.02( 1.30%)d 0.24( 19.42%) 69. (0.00002) RY*( 8) C 5 s( 19.28%)p 0.39( 7.58%)d 3.79( 73.14%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 71. (0.00001) RY*(10) C 5 s( 5.05%)p 0.12( 0.60%)d18.67( 94.35%) 72. (0.00048) RY*( 1) H 6 s( 99.93%)p 0.00( 0.07%) -0.0011 0.9996 -0.0266 0.0062 0.0000 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 -0.0311 0.0000 0.0000 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 -0.0266 -0.0063 0.0000 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 0.0250 -0.0682 0.0000 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 0.0058 0.0000 0.0000 89. (0.00027) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 90. (0.00013) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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 0.0251 0.0681 0.0000 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( 12.97%) 0.0000 0.0163 0.0581 0.0083 -0.0255 -0.9305 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.3576 -0.0435 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 0.0001 -0.0137 0.9600 0.0000 0.0000 0.2795 0.0000 0.0000 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0720 0.0000 0.0322 0.9969 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 0.0000 0.0000 0.0000 0.0000 -0.0079 0.9100 0.0000 -0.4070 0.0789 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 -0.0072 0.1224 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.2285 0.4301 101. (0.00012) RY*( 6) N 12 s( 0.00%)p 1.00( 7.84%)d11.76( 92.16%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0198 -0.2792 0.0000 0.0000 0.9600 0.0000 0.0000 0.0003 0.0002 102. (0.00001) RY*( 7) N 12 s( 99.48%)p 0.00( 0.00%)d 0.01( 0.52%) 103. (0.00002) RY*( 8) N 12 s( 5.72%)p 1.99( 11.38%)d14.50( 82.90%) 104. (0.00002) RY*( 9) N 12 s( 19.72%)p 0.02( 0.46%)d 4.05( 79.83%) 105. (0.00000) RY*(10) N 12 s( 0.00%)p 1.00( 16.68%)d 4.99( 83.32%) 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 0.4185 0.0371 0.6897 -0.0068 0.0000 0.0000 -0.0122 0.0000 0.0000 0.0118 0.0115 ( 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 -0.3935 0.0234 -0.7063 -0.0290 0.0000 0.0000 -0.0169 0.0000 0.0000 0.0060 0.0113 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 0.8145 0.0194 -0.0009 0.0320 0.0000 0.0000 -0.0047 0.0000 0.0000 0.0179 -0.0119 ( 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 -0.7832 -0.0046 0.0142 0.0331 0.0000 0.0000 0.0053 0.0000 0.0000 0.0168 -0.0095 108. (0.23349) 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 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0068 0.0000 -0.0191 0.0159 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 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0175 0.0000 0.0196 0.0153 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 0.3988 -0.0072 -0.7229 0.0181 0.0000 0.0000 0.0109 0.0000 0.0000 0.0085 0.0099 ( 64.83%) -0.8052* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 -0.0116 0.0208 0.0000 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 0.3934 -0.0234 -0.7064 -0.0290 0.0000 0.0000 -0.0169 0.0000 0.0000 -0.0060 -0.0113 ( 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 -0.4184 -0.0371 0.6898 -0.0068 0.0000 0.0000 -0.0122 0.0000 0.0000 -0.0118 -0.0115 111. (0.24956) 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0036 0.0000 0.0241 -0.0101 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0080 0.0000 0.0086 0.0228 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 -0.8298 0.0198 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0153 -0.0101 ( 64.64%) -0.8040* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0242 0.0000 0.0000 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 0.8145 0.0194 0.0007 -0.0320 0.0000 0.0000 0.0047 0.0000 0.0000 0.0179 -0.0119 ( 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 -0.7832 -0.0046 -0.0140 -0.0331 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0168 -0.0095 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 -0.3989 0.0072 -0.7228 0.0181 0.0000 0.0000 0.0109 0.0000 0.0000 -0.0085 -0.0099 ( 64.83%) -0.8052* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 0.0116 0.0208 0.0000 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 0.4693 -0.0193 -0.6666 0.0183 0.0000 0.0000 -0.0164 0.0000 0.0000 -0.0019 -0.0092 ( 64.26%) -0.8016* H 9 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 -0.0128 0.0209 0.0000 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 0.4043 0.0563 0.7416 0.0277 0.0000 0.0000 0.0252 0.0000 0.0000 -0.0185 -0.0179 ( 36.68%) -0.6057* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6047 -0.0037 0.0006 -0.3660 0.0187 -0.7069 -0.0132 0.0000 0.0000 0.0107 0.0000 0.0000 -0.0059 -0.0115 117. (0.51968) 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 0.0000 0.0000 0.0000 0.0000 0.9991 0.0132 0.0000 0.0102 0.0394 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 0.0000 0.0000 0.0000 0.0000 0.9999 0.0036 0.0000 -0.0128 -0.0077 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 -0.4694 0.0193 -0.6664 0.0183 0.0000 0.0000 -0.0164 0.0000 0.0000 0.0019 0.0092 ( 64.26%) -0.8016* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0128 0.0209 0.0000 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 0.4042 0.0563 -0.7417 -0.0277 0.0000 0.0000 -0.0252 0.0000 0.0000 -0.0185 -0.0179 ( 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 -0.3658 0.0187 0.7069 0.0132 0.0000 0.0000 -0.0107 0.0000 0.0000 -0.0059 -0.0115 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 -0.0342 0.0000 0.0000 ( 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 0.8553 -0.0091 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0115 -0.0106 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 90.0 240.0 90.0 236.3 3.7 90.0 63.3 3.3 2. BD ( 1) C 1 - C 5 90.0 359.1 90.0 2.1 3.0 90.0 176.6 2.5 3. BD ( 2) C 1 - C 5 90.0 359.1 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 300.0 90.0 296.7 3.3 90.0 123.7 3.7 6. BD ( 2) C 2 - C 3 90.0 300.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 0.9 90.0 357.9 3.0 90.0 183.4 2.5 11. BD ( 1) C 4 - N 12 90.0 61.6 90.0 59.1 2.6 90.0 244.3 2.6 12. BD ( 2) C 4 - N 12 90.0 61.6 0.0 0.0 90.0 0.0 0.0 90.0 14. BD ( 1) C 5 - N 12 90.0 298.3 90.0 300.9 2.6 90.0 115.7 2.6 108. BD*( 2) C 1 - C 5 90.0 359.1 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 300.0 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) C 4 - N 12 90.0 61.6 0.0 0.0 90.0 0.0 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 2.64 1.17 0.050 3. BD ( 2) C 1 - C 5 / 37. RY*( 6) 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 20.70 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 0.86 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 1.47 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 10.58 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 0.61 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 10.58 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 / 37. RY*( 6) 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 -0.90377 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 -0.92650 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 1.61445 -0.46666 111(v),117(v),99(v),108(g) 37(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 1.54879 -0.44891 117(v),108(v),56(v),26(v) 7. BD ( 1) C 2 - H 7 1.98141 -0.71806 113(v),107(v),22(v),42(v) 110(g),106(g) 8. BD ( 1) C 3 - C 4 1.98297 -0.92648 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 -1.06562 119(g),62(v),114(v),43(v) 118(v),63(v),113(g),120(g) 12. BD ( 2) C 4 - N 12 1.82447 -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 -1.06559 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 -0.89229 113(v),107(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 43(v),23(v),107(v),113(v) 114(v),109(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 -10.32332 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 1.06703 23. RY*( 2) C 1 0.00237 0.51525 24. RY*( 3) C 1 0.00036 1.72438 25. RY*( 4) C 1 0.00023 1.06874 26. RY*( 5) C 1 0.00020 0.58755 27. RY*( 6) C 1 0.00007 2.11820 28. RY*( 7) C 1 0.00004 2.91470 29. RY*( 8) C 1 0.00000 1.53581 30. RY*( 9) C 1 0.00001 2.30967 31. RY*( 10) C 1 0.00001 3.00721 32. RY*( 1) C 2 0.00524 1.08102 33. RY*( 2) C 2 0.00270 0.51746 34. RY*( 3) C 2 0.00055 1.72729 35. RY*( 4) C 2 0.00015 0.92235 36. RY*( 5) C 2 0.00010 2.20842 37. RY*( 6) C 2 0.00010 0.65448 38. RY*( 7) C 2 0.00005 3.28306 39. RY*( 8) C 2 0.00000 1.45122 40. RY*( 9) C 2 0.00001 2.51655 41. RY*( 10) C 2 0.00001 2.43251 42. RY*( 1) C 3 0.00470 1.06704 43. RY*( 2) C 3 0.00237 0.51525 44. RY*( 3) C 3 0.00036 1.73024 45. RY*( 4) C 3 0.00023 1.06871 46. RY*( 5) C 3 0.00019 0.58184 47. RY*( 6) C 3 0.00007 2.11832 48. RY*( 7) C 3 0.00004 2.91460 49. RY*( 8) C 3 0.00000 1.53582 50. RY*( 9) C 3 0.00001 2.30969 51. RY*( 10) C 3 0.00001 3.00718 52. RY*( 1) C 4 0.00574 0.95546 53. RY*( 2) C 4 0.00295 1.00697 54. RY*( 3) C 4 0.00270 0.44756 55. RY*( 4) C 4 0.00044 0.92559 56. RY*( 5) C 4 0.00036 1.19574 57. RY*( 6) C 4 0.00020 2.04844 58. RY*( 7) C 4 0.00007 3.61291 59. RY*( 8) C 4 0.00002 2.35169 60. RY*( 9) C 4 0.00000 1.57810 61. RY*( 10) C 4 0.00001 2.12839 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 1.01616 65. RY*( 4) C 5 0.00044 0.92553 66. RY*( 5) C 5 0.00038 1.19211 67. RY*( 6) C 5 0.00020 2.04848 68. RY*( 7) C 5 0.00007 3.61294 69. RY*( 8) C 5 0.00002 2.35169 70. RY*( 9) C 5 0.00000 1.57810 71. RY*( 10) C 5 0.00001 2.12841 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 0.38830 77. RY*( 2) H 7 0.00006 2.04419 78. RY*( 3) H 7 0.00005 2.34666 79. RY*( 4) H 7 0.00001 2.83993 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 2.33962 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 2.43341 87. RY*( 4) H 9 0.00001 2.70225 88. RY*( 1) H 10 0.00145 0.36028 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 2.70224 96. RY*( 1) N 12 0.00346 1.43271 97. RY*( 2) N 12 0.00148 1.01367 98. RY*( 3) N 12 0.00098 1.70247 99. RY*( 4) N 12 0.00061 0.70226 100. RY*( 5) N 12 0.00015 1.27930 101. RY*( 6) N 12 0.00012 2.14162 102. RY*( 7) N 12 0.00001 3.72970 103. RY*( 8) N 12 0.00002 2.13683 104. RY*( 9) N 12 0.00002 2.13587 105. RY*( 10) N 12 0.00000 1.50473 106. BD*( 1) C 1 - C 2 0.01389 0.36481 107. BD*( 1) C 1 - C 5 0.01345 0.36729 108. BD*( 2) C 1 - C 5 0.23349 -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 0.36484 111. BD*( 2) C 2 - C 3 0.24956 -0.16847 108(v),117(v),37(g),46(g) 112. BD*( 1) C 2 - H 7 0.01065 0.31018 113. BD*( 1) C 3 - C 4 0.01345 0.36725 114. BD*( 1) C 3 - H 8 0.00994 0.30953 115. BD*( 1) C 4 - H 9 0.00961 0.28658 116. BD*( 1) C 4 - N 12 0.01982 0.26869 117. BD*( 2) C 4 - N 12 0.51968 -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 0.26865 120. BD*( 1) H 10 - N 12 0.01424 0.24492 ------------------------------- Total Lewis 40.77821 ( 97.0910%) Valence non-Lewis 1.16105 ( 2.7644%) Rydberg non-Lewis 0.06074 ( 0.1446%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-15-38-2\SP\RB3LYP\6-31G(d,p)\C5H6N1(1+)\SCAN-USER-1\27-Fe b-2013\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\pyridi nium MO\\1,1\C,0,-0.71661039,1.21178306,-0.00000455\C,0,-1.41554832,0. 0001353,-0.00001486\C,0,-0.71687306,-1.21163483,0.00001082\C,0,0.66682 594,-1.1902684,-0.0000041\C,0,0.66706032,1.19014904,0.00001827\H,0,-1. 23404599,2.1637682,0.00000054\H,0,-2.50075188,0.00027407,0.00000524\H, 0,-1.23445849,-2.1635381,0.00003202\H,0,1.28526973,-2.07961531,0.00000 997\H,0,2.32594706,-0.00023497,-0.0000085\H,0,1.28572157,2.07934304,0. 00001965\N,0,1.30902729,-0.00014028,-0.0000132\\Version=EM64L-G09RevC. 01\State=1-A\HF=-248.668074\RMSD=2.680e-09\Dipole=0.7367863,-0.0000945 ,0.0000176\Quadrupole=5.5523481,2.7551716,-8.3075197,-0.0003549,-0.000 0162,-0.0000268\PG=C01 [X(C5H6N1)]\\@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 1 minutes 20.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 27 18:49:07 2013.