Entering Link 1 = C:\G03W\l1.exe PID= 1780. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 10-Mar-2011 ****************************************** %chk=F:\Mini Project\Nitrogen group\Mo\INPUT.chk -------------------------------------------------------------- # b3lyp/6-31g(d,p) guess=save pop=(nbo,full) geom=connectivity -------------------------------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ----------- mo analysis ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.66685 -1.19026 0. C 0.71685 -1.21165 0. C 1.41555 0.00011 0.00001 C 0.71663 1.21177 0. C -0.66704 1.19016 -0.00001 H -1.28532 -2.07959 0. H 1.23442 -2.16356 -0.00001 H 2.50075 0.00023 0. H 1.23409 2.16374 0.00001 H -1.28569 2.07936 -0.00001 H -2.32594 -0.00019 0.00002 N -1.30903 -0.00011 0.00001 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666850 -1.190257 -0.000003 2 6 0 0.716851 -1.211651 -0.000004 3 6 0 1.415545 0.000109 0.000005 4 6 0 0.716635 1.211770 0.000003 5 6 0 -0.667037 1.190163 -0.000014 6 1 0 -1.285319 -2.079586 -0.000002 7 1 0 1.234421 -2.163562 -0.000009 8 1 0 2.500750 0.000228 0.000000 9 1 0 1.234093 2.163743 0.000007 10 1 0 -1.285688 2.079365 -0.000006 11 1 0 -2.325945 -0.000190 0.000017 12 7 0 -1.309025 -0.000115 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383866 0.000000 3 C 2.398612 1.398762 0.000000 4 C 2.771960 2.423421 1.398785 0.000000 5 C 2.380420 2.771977 2.398621 1.383841 0.000000 6 H 1.083241 2.182200 3.408783 3.852382 3.327692 7 H 2.135920 1.083519 2.171238 3.414816 3.855258 8 H 3.383924 2.156605 1.085204 2.156594 3.383906 9 H 3.855243 3.414794 2.171230 1.083520 2.135920 10 H 3.327670 3.852394 3.408807 2.182204 1.083239 11 H 2.041777 3.275094 3.741490 3.275078 2.041792 12 N 1.352342 2.360507 2.724571 2.360501 1.352372 6 7 8 9 10 6 H 0.000000 7 H 2.521140 0.000000 8 H 4.319716 2.507104 0.000000 9 H 4.934904 4.327305 2.507033 0.000000 10 H 4.158951 4.934914 4.319713 2.521193 0.000000 11 H 2.325250 4.166099 4.826694 4.166110 2.325228 12 N 2.079607 3.339105 3.809775 3.339121 2.079610 11 12 11 H 0.000000 12 N 1.016919 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 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 -0.666850 -1.190257 -0.000003 2 6 0 0.716851 -1.211650 -0.000004 3 6 0 1.415545 0.000109 0.000005 4 6 0 0.716635 1.211770 0.000003 5 6 0 -0.667038 1.190163 -0.000014 6 1 0 -1.285319 -2.079586 -0.000002 7 1 0 1.234422 -2.163562 -0.000009 8 1 0 2.500750 0.000228 0.000000 9 1 0 1.234093 2.163743 0.000007 10 1 0 -1.285688 2.079365 -0.000005 11 1 0 -2.325945 -0.000191 0.000017 12 7 0 -1.309025 -0.000115 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831379 5.6655919 2.8618807 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 215.9891020049 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -248.668074081 A.U. after 7 cycles Convg = 0.2835D-05 -V/T = 2.0101 S**2 = 0.0000 ********************************************************************** 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 -- -14.63695 -10.45806 -10.45805 -10.41810 -10.40821 Alpha occ. eigenvalues -- -10.40819 -1.21404 -1.02629 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79013 -0.70595 -0.69953 -0.66587 Alpha occ. eigenvalues -- -0.65083 -0.64065 -0.57741 -0.57431 -0.50847 Alpha occ. eigenvalues -- -0.47884 Alpha virt. eigenvalues -- -0.25840 -0.22034 -0.12821 -0.07316 -0.05982 Alpha virt. eigenvalues -- -0.04343 -0.03529 -0.00495 0.01202 0.06133 Alpha virt. eigenvalues -- 0.08177 0.09927 0.10521 0.22788 0.25348 Alpha virt. eigenvalues -- 0.31050 0.32158 0.34476 0.36219 0.38386 Alpha virt. eigenvalues -- 0.38783 0.39750 0.40259 0.41019 0.43119 Alpha virt. eigenvalues -- 0.45705 0.49005 0.59051 0.60559 0.61129 Alpha virt. eigenvalues -- 0.62262 0.63203 0.64883 0.70360 0.71880 Alpha virt. eigenvalues -- 0.76126 0.78774 0.86488 0.90182 0.94546 Alpha virt. eigenvalues -- 0.96124 1.01904 1.05306 1.05612 1.17129 Alpha virt. eigenvalues -- 1.17287 1.19577 1.19722 1.22930 1.27455 Alpha virt. eigenvalues -- 1.49188 1.52414 1.55292 1.67951 1.68143 Alpha virt. eigenvalues -- 1.74586 1.75805 1.76371 1.76526 1.77669 Alpha virt. eigenvalues -- 1.81694 1.87610 1.91153 2.06880 2.08227 Alpha virt. eigenvalues -- 2.13626 2.15861 2.16482 2.19605 2.20168 Alpha virt. eigenvalues -- 2.20806 2.22535 2.22919 2.26429 2.26483 Alpha virt. eigenvalues -- 2.27925 2.36167 2.39381 2.39825 2.45312 Alpha virt. eigenvalues -- 2.57582 2.60422 2.61723 2.83165 2.85816 Alpha virt. eigenvalues -- 2.90802 3.03106 3.03178 3.04326 3.17195 Alpha virt. eigenvalues -- 3.28349 3.32199 3.75442 3.86414 3.94842 Alpha virt. eigenvalues -- 3.98220 4.13665 4.22306 4.57600 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.63695 -10.45806 -10.45805 -10.41810 -10.40821 1 1 C 1S 0.00004 0.79593 0.59332 -0.00019 -0.00447 2 2S 0.00020 0.03955 0.02894 -0.00012 -0.00050 3 2PX -0.00017 -0.00022 -0.00029 -0.00007 -0.00026 4 2PY 0.00028 0.00091 0.00059 -0.00003 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00029 -0.00963 -0.00413 -0.00196 0.00415 7 3PX 0.00028 -0.00376 0.00115 -0.00059 0.00142 8 3PY 0.00003 -0.00024 0.00200 -0.00080 0.00093 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00009 -0.00724 -0.00537 0.00006 -0.00034 11 4YY 0.00012 -0.00719 -0.00515 0.00001 -0.00014 12 4ZZ -0.00002 -0.00769 -0.00593 -0.00004 -0.00005 13 4XY -0.00002 -0.00013 -0.00013 0.00002 0.00001 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 0.00469 0.00348 0.02682 0.70898 17 2S 0.00009 -0.00010 0.00012 0.00081 0.03553 18 2PX 0.00003 0.00022 0.00026 -0.00013 -0.00024 19 2PY 0.00000 0.00003 0.00000 -0.00030 0.00030 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00038 0.00435 -0.00096 0.00691 -0.01088 22 3PX 0.00014 -0.00317 0.00010 -0.00033 0.00104 23 3PY -0.00029 -0.00050 -0.00168 0.00355 -0.00205 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00008 -0.00033 -0.00030 -0.00060 -0.00651 26 4YY -0.00004 -0.00028 -0.00023 -0.00070 -0.00660 27 4ZZ 0.00000 -0.00014 -0.00007 -0.00045 -0.00684 28 4XY 0.00005 -0.00001 0.00003 -0.00013 0.00000 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 0.00000 -0.00002 0.99208 -0.00039 32 2S -0.00001 -0.00005 -0.00037 0.04947 -0.00003 33 2PX 0.00000 0.00000 0.00003 -0.00042 0.00000 34 2PY 0.00000 0.00007 -0.00001 0.00000 0.00036 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00043 0.00043 0.00292 -0.01749 0.00014 37 3PX -0.00024 -0.00027 -0.00186 0.00432 -0.00006 38 3PY 0.00000 -0.00141 0.00020 0.00000 -0.00221 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00002 0.00013 -0.00910 0.00000 41 4YY 0.00000 0.00002 0.00011 -0.00907 0.00000 42 4ZZ 0.00000 -0.00002 -0.00011 -0.00952 0.00000 43 4XY 0.00000 0.00009 -0.00001 0.00000 -0.00015 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 0.00000 -0.00350 0.00467 0.02682 -0.69493 47 2S 0.00009 0.00013 0.00009 0.00081 -0.03482 48 2PX 0.00003 -0.00014 0.00031 -0.00013 0.00023 49 2PY 0.00000 0.00003 -0.00001 0.00030 0.00030 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00038 -0.00444 0.00032 0.00691 0.01053 52 3PX 0.00014 0.00307 -0.00081 -0.00033 -0.00098 53 3PY 0.00029 0.00000 0.00175 -0.00355 -0.00194 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00008 0.00022 -0.00039 -0.00060 0.00638 56 4YY -0.00004 0.00020 -0.00030 -0.00070 0.00647 57 4ZZ 0.00000 0.00011 -0.00011 -0.00045 0.00670 58 4XY -0.00005 -0.00002 -0.00003 0.00013 0.00000 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 -0.59343 0.79585 -0.00019 0.00439 62 2S 0.00020 -0.02965 0.03903 -0.00012 0.00048 63 2PX -0.00017 0.00013 -0.00035 -0.00007 0.00025 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 0.00805 -0.00671 -0.00196 -0.00398 67 3PX 0.00028 0.00393 0.00003 -0.00059 -0.00135 68 3PY -0.00003 -0.00080 -0.00185 0.00080 0.00087 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00009 0.00540 -0.00722 0.00006 0.00033 71 4YY 0.00012 0.00541 -0.00699 0.00001 0.00014 72 4ZZ -0.00002 0.00567 -0.00788 -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 -0.00003 -0.00048 -0.00011 -0.00002 0.00000 77 2S 0.00011 0.00060 0.00206 -0.00008 0.00022 78 3PX 0.00000 0.00005 -0.00002 0.00003 0.00003 79 3PY -0.00008 -0.00019 -0.00010 0.00000 0.00004 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00000 -0.00005 -0.00007 0.00004 -0.00034 82 2S -0.00011 0.00010 -0.00047 0.00072 0.00066 83 3PX 0.00000 0.00002 -0.00004 -0.00005 0.00006 84 3PY 0.00002 0.00009 0.00007 0.00006 -0.00012 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00001 0.00000 0.00002 -0.00050 0.00000 87 2S 0.00005 0.00009 0.00063 0.00081 0.00001 88 3PX 0.00000 0.00000 0.00002 0.00019 0.00000 89 3PY 0.00000 0.00001 0.00000 0.00000 0.00002 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00003 -0.00008 0.00004 0.00033 92 2S -0.00011 -0.00023 -0.00042 0.00072 -0.00066 93 3PX 0.00000 -0.00003 -0.00004 -0.00005 -0.00005 94 3PY -0.00002 0.00007 -0.00009 -0.00006 -0.00012 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00003 0.00043 -0.00024 -0.00002 0.00000 97 2S 0.00011 0.00001 0.00215 -0.00008 -0.00020 98 3PX 0.00000 -0.00005 -0.00001 0.00003 -0.00003 99 3PY 0.00008 -0.00016 0.00015 0.00000 0.00004 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00032 -0.00001 -0.00010 0.00003 0.00000 102 2S -0.00062 -0.00007 -0.00047 0.00005 0.00000 103 3PX 0.00003 0.00003 0.00020 0.00001 0.00000 104 3PY 0.00000 -0.00023 0.00003 0.00000 -0.00006 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 0.00003 0.00024 -0.00017 0.00000 108 2PX 0.00004 0.00000 -0.00003 -0.00003 0.00000 109 2PY 0.00000 0.00014 -0.00002 0.00000 -0.00002 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00422 -0.00014 -0.00093 0.00161 -0.00006 112 3PX -0.00022 -0.00031 -0.00210 0.00062 -0.00002 113 3PY 0.00000 0.00258 -0.00038 0.00000 0.00053 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00843 -0.00007 -0.00048 -0.00008 0.00000 116 4YY -0.00847 -0.00014 -0.00096 -0.00005 0.00000 117 4ZZ -0.00843 0.00003 0.00021 -0.00009 0.00000 118 4XY 0.00000 0.00037 -0.00005 0.00000 -0.00006 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.40819 -1.21404 -1.02629 -0.99321 -0.86406 1 1 C 1S -0.00435 -0.08478 -0.02867 0.12908 0.08477 2 2S -0.00066 0.16816 0.05600 -0.26513 -0.17798 3 2PX -0.00029 -0.03446 0.10841 -0.02218 -0.08847 4 2PY 0.00002 0.10229 -0.02391 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117 4ZZ 0.00008 0.00096 118 4XY 0.00000 0.00000 0.00096 119 4XZ 0.00000 0.00000 0.00000 0.00026 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 Gross orbital populations: 1 1 1 C 1S 1.99174 2 2S 0.73180 3 2PX 0.78620 4 2PY 0.71275 5 2PZ 0.54813 6 3S 0.38592 7 3PX 0.19898 8 3PY 0.11011 9 3PZ 0.34473 10 4XX 0.00155 11 4YY 0.00197 12 4ZZ -0.02558 13 4XY 0.01980 14 4XZ 0.00668 15 4YZ 0.00630 16 2 C 1S 1.99192 17 2S 0.71803 18 2PX 0.75378 19 2PY 0.77756 20 2PZ 0.55022 21 3S 0.53762 22 3PX 0.15725 23 3PY 0.24006 24 3PZ 0.38290 25 4XX 0.00087 26 4YY 0.00228 27 4ZZ -0.02447 28 4XY 0.01058 29 4XZ 0.00403 30 4YZ 0.00312 31 3 C 1S 1.99196 32 2S 0.73016 33 2PX 0.78440 34 2PY 0.76742 35 2PZ 0.49069 36 3S 0.51098 37 3PX 0.23835 38 3PY 0.15097 39 3PZ 0.34590 40 4XX 0.00146 41 4YY 0.00055 42 4ZZ -0.02452 43 4XY 0.01170 44 4XZ 0.00282 45 4YZ 0.00532 46 4 C 1S 1.99192 47 2S 0.71803 48 2PX 0.75379 49 2PY 0.77756 50 2PZ 0.55022 51 3S 0.53762 52 3PX 0.15723 53 3PY 0.24008 54 3PZ 0.38290 55 4XX 0.00087 56 4YY 0.00228 57 4ZZ -0.02447 58 4XY 0.01058 59 4XZ 0.00403 60 4YZ 0.00312 61 5 C 1S 1.99174 62 2S 0.73180 63 2PX 0.78622 64 2PY 0.71271 65 2PZ 0.54814 66 3S 0.38592 67 3PX 0.19900 68 3PY 0.11008 69 3PZ 0.34474 70 4XX 0.00155 71 4YY 0.00197 72 4ZZ -0.02558 73 4XY 0.01980 74 4XZ 0.00668 75 4YZ 0.00630 76 6 H 1S 0.52516 77 2S 0.25048 78 3PX 0.00368 79 3PY 0.00690 80 3PZ 0.00234 81 7 H 1S 0.52521 82 2S 0.27209 83 3PX 0.00349 84 3PY 0.00736 85 3PZ 0.00234 86 8 H 1S 0.52693 87 2S 0.26960 88 3PX 0.00909 89 3PY 0.00177 90 3PZ 0.00198 91 9 H 1S 0.52521 92 2S 0.27209 93 3PX 0.00349 94 3PY 0.00736 95 3PZ 0.00234 96 10 H 1S 0.52516 97 2S 0.25048 98 3PX 0.00368 99 3PY 0.00689 100 3PZ 0.00234 101 11 H 1S 0.50271 102 2S 0.13003 103 3PX 0.01615 104 3PY 0.00339 105 3PZ 0.00563 106 12 N 1S 1.99167 107 2S 0.78057 108 2PX 0.84858 109 2PY 0.84468 110 2PZ 0.85529 111 3S 0.89279 112 3PX 0.38803 113 3PY 0.29383 114 3PZ 0.57954 115 4XX -0.00196 116 4YY 0.00441 117 4ZZ -0.02552 118 4XY 0.00971 119 4XZ 0.00179 120 4YZ 0.00943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.712070 0.544206 -0.034485 -0.035871 -0.053504 0.382047 2 C 0.544206 4.781667 0.514101 -0.018769 -0.035871 -0.024926 3 C -0.034485 0.514101 4.757483 0.514084 -0.034484 0.003232 4 C -0.035871 -0.018769 0.514084 4.781666 0.544228 0.000146 5 C -0.053504 -0.035871 -0.034484 0.544228 4.712069 0.003085 6 H 0.382047 -0.024926 0.003232 0.000146 0.003085 0.473694 7 H -0.034451 0.384666 -0.026747 0.003881 0.000293 -0.003081 8 H 0.004487 -0.034082 0.381123 -0.034083 0.004488 -0.000107 9 H 0.000293 0.003881 -0.026748 0.384666 -0.034451 0.000009 10 H 0.003085 0.000146 0.003232 -0.024924 0.382047 -0.000135 11 H -0.027790 0.003916 -0.000052 0.003916 -0.027789 -0.004813 12 N 0.360980 -0.013188 -0.042566 -0.013189 0.360965 -0.040606 7 8 9 10 11 12 1 C -0.034451 0.004487 0.000293 0.003085 -0.027790 0.360980 2 C 0.384666 -0.034082 0.003881 0.000146 0.003916 -0.013188 3 C -0.026747 0.381123 -0.026748 0.003232 -0.000052 -0.042566 4 C 0.003881 -0.034083 0.384666 -0.024924 0.003916 -0.013189 5 C 0.000293 0.004488 -0.034451 0.382047 -0.027789 0.360965 6 H -0.003081 -0.000107 0.000009 -0.000135 -0.004813 -0.040606 7 H 0.487311 -0.004561 -0.000109 0.000009 -0.000105 0.003384 8 H -0.004561 0.496779 -0.004562 -0.000107 0.000013 -0.000012 9 H -0.000109 -0.004562 0.487312 -0.003081 -0.000105 0.003384 10 H 0.000009 -0.000107 -0.003081 0.473695 -0.004813 -0.040607 11 H -0.000105 0.000013 -0.000105 -0.004813 0.358383 0.357157 12 N 0.003384 -0.000012 0.003384 -0.040607 0.357157 6.537118 Mulliken atomic charges: 1 1 C 0.178931 2 C -0.105747 3 C -0.008173 4 C -0.105750 5 C 0.178923 6 H 0.211455 7 H 0.189512 8 H 0.190623 9 H 0.189512 10 H 0.211453 11 H 0.342080 12 N -0.472821 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.390386 2 C 0.083765 3 C 0.182451 4 C 0.083762 5 C 0.390377 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.130740 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 433.1650 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8729 Y= -0.0002 Z= 0.0000 Tot= 1.8729 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7635 YY= -20.5228 ZZ= -35.4044 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4667 YY= 3.7074 ZZ= -11.1742 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2153 YYY= -0.0014 ZZZ= 0.0000 XYY= -2.8404 XXY= -0.0001 XXZ= 0.0002 XZZ= -1.7584 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6060 YYYY= -204.3845 ZZZZ= -34.0049 XXXY= 0.0024 XXXZ= -0.0005 YYYX= 0.0011 YYYZ= 0.0002 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -64.6968 XXZZ= -51.4854 YYZZ= -53.7594 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= 0.0003 N-N= 2.159891020049D+02 E-N=-9.985015324397D+02 KE= 2.461910626819D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.63695 21.95576 2 (A)--O -10.45806 15.88135 3 (A)--O -10.45805 15.88007 4 (A)--O -10.41810 15.88071 5 (A)--O -10.40821 15.87962 6 (A)--O -10.40819 15.88130 7 (A)--O -1.21404 1.92579 8 (A)--O -1.02629 1.62477 9 (A)--O -0.99321 1.71053 10 (A)--O -0.86406 1.61319 11 (A)--O -0.85982 1.63317 12 (A)--O -0.79013 1.27731 13 (A)--O -0.70595 1.53650 14 (A)--O -0.69953 1.38489 15 (A)--O -0.66587 1.24624 16 (A)--O -0.65083 1.25357 17 (A)--O -0.64065 1.27251 18 (A)--O -0.57741 1.41263 19 (A)--O -0.57431 1.43530 20 (A)--O -0.50847 1.24019 21 (A)--O -0.47884 1.17013 22 (A)--V -0.25840 1.57816 23 (A)--V -0.22034 1.41376 24 (A)--V -0.12821 1.05105 25 (A)--V -0.07316 1.75529 26 (A)--V -0.05982 1.09971 27 (A)--V -0.04343 1.02587 28 (A)--V -0.03529 1.46956 29 (A)--V -0.00495 1.37004 30 (A)--V 0.01202 1.30361 31 (A)--V 0.06133 1.53170 32 (A)--V 0.08177 1.73047 33 (A)--V 0.09927 1.59264 34 (A)--V 0.10521 1.60918 35 (A)--V 0.22788 1.38946 36 (A)--V 0.25348 1.88893 37 (A)--V 0.31050 1.98989 38 (A)--V 0.32158 2.10876 39 (A)--V 0.34476 2.34754 40 (A)--V 0.36219 2.14336 41 (A)--V 0.38386 1.97904 42 (A)--V 0.38783 2.13858 43 (A)--V 0.39750 2.04502 44 (A)--V 0.40259 2.23123 45 (A)--V 0.41019 2.00451 46 (A)--V 0.43119 2.38454 47 (A)--V 0.45705 2.14328 48 (A)--V 0.49005 2.27756 49 (A)--V 0.59051 2.57270 50 (A)--V 0.60559 2.74921 51 (A)--V 0.61129 2.48987 52 (A)--V 0.62262 2.47424 53 (A)--V 0.63203 2.55664 54 (A)--V 0.64883 2.41477 55 (A)--V 0.70360 2.64876 56 (A)--V 0.71880 2.44368 57 (A)--V 0.76126 2.39569 58 (A)--V 0.78774 2.63329 59 (A)--V 0.86488 2.10351 60 (A)--V 0.90182 2.26265 61 (A)--V 0.94546 2.19090 62 (A)--V 0.96124 2.31131 63 (A)--V 1.01904 2.41059 64 (A)--V 1.05306 2.37506 65 (A)--V 1.05612 2.39035 66 (A)--V 1.17129 2.51258 67 (A)--V 1.17287 2.51426 68 (A)--V 1.19577 2.56521 69 (A)--V 1.19722 2.56060 70 (A)--V 1.22930 2.50467 71 (A)--V 1.27455 2.70087 72 (A)--V 1.49188 2.80244 73 (A)--V 1.52414 2.92351 74 (A)--V 1.55292 3.14692 75 (A)--V 1.67951 3.31553 76 (A)--V 1.68143 3.30737 77 (A)--V 1.74586 3.33660 78 (A)--V 1.75805 3.03500 79 (A)--V 1.76371 3.21744 80 (A)--V 1.76526 3.03852 81 (A)--V 1.77669 3.35468 82 (A)--V 1.81694 2.99939 83 (A)--V 1.87610 3.52170 84 (A)--V 1.91153 3.63256 85 (A)--V 2.06880 3.53056 86 (A)--V 2.08227 3.56848 87 (A)--V 2.13626 3.54241 88 (A)--V 2.15861 3.27332 89 (A)--V 2.16482 3.58128 90 (A)--V 2.19605 3.32917 91 (A)--V 2.20168 3.53430 92 (A)--V 2.20806 3.34017 93 (A)--V 2.22535 3.61616 94 (A)--V 2.22919 3.86595 95 (A)--V 2.26429 4.05713 96 (A)--V 2.26483 3.99530 97 (A)--V 2.27925 3.95562 98 (A)--V 2.36167 3.92483 99 (A)--V 2.39381 3.60564 100 (A)--V 2.39825 3.62200 101 (A)--V 2.45312 3.96863 102 (A)--V 2.57582 3.86344 103 (A)--V 2.60422 4.21135 104 (A)--V 2.61723 4.34860 105 (A)--V 2.83165 4.50868 106 (A)--V 2.85816 4.52030 107 (A)--V 2.90802 5.10837 108 (A)--V 3.03106 5.21436 109 (A)--V 3.03178 4.84109 110 (A)--V 3.04326 4.92453 111 (A)--V 3.17195 5.10346 112 (A)--V 3.28349 5.58049 113 (A)--V 3.32199 5.44060 114 (A)--V 3.75442 6.11646 115 (A)--V 3.86414 10.12257 116 (A)--V 3.94842 10.12352 117 (A)--V 3.98220 10.17096 118 (A)--V 4.13665 9.76415 119 (A)--V 4.22306 9.84902 120 (A)--V 4.57600 9.87786 Total kinetic energy from orbitals= 2.461910626819D+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: mo analysis Storage needed: 43764 in NPA, 58119 in NBO ( 6290991 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99918 -10.32287 2 C 1 S Val( 2S) 0.95219 -0.40570 3 C 1 S Ryd( 3S) 0.00159 0.76067 4 C 1 S Ryd( 4S) 0.00008 3.79140 5 C 1 px Val( 2p) 1.07424 -0.26272 6 C 1 px Ryd( 3p) 0.00665 0.53545 7 C 1 py Val( 2p) 0.99152 -0.24984 8 C 1 py Ryd( 3p) 0.00563 0.70088 9 C 1 pz Val( 2p) 0.89270 -0.33292 10 C 1 pz Ryd( 3p) 0.00123 0.38495 11 C 1 dxy Ryd( 3d) 0.00123 2.34510 12 C 1 dxz Ryd( 3d) 0.00068 1.70625 13 C 1 dyz Ryd( 3d) 0.00081 1.69423 14 C 1 dx2y2 Ryd( 3d) 0.00083 2.23917 15 C 1 dz2 Ryd( 3d) 0.00043 2.12808 16 C 2 S Cor( 1S) 1.99912 -10.26442 17 C 2 S Val( 2S) 0.98864 -0.39722 18 C 2 S Ryd( 3S) 0.00068 0.97820 19 C 2 S Ryd( 4S) 0.00002 3.85822 20 C 2 px Val( 2p) 1.08631 -0.25537 21 C 2 px Ryd( 3p) 0.00477 0.60323 22 C 2 py Val( 2p) 1.19947 -0.26451 23 C 2 py Ryd( 3p) 0.00507 0.82203 24 C 2 pz Val( 2p) 0.95415 -0.31077 25 C 2 pz Ryd( 3p) 0.00024 0.42474 26 C 2 dxy Ryd( 3d) 0.00052 2.32712 27 C 2 dxz Ryd( 3d) 0.00040 1.72394 28 C 2 dyz Ryd( 3d) 0.00046 1.69918 29 C 2 dx2y2 Ryd( 3d) 0.00075 2.29264 30 C 2 dz2 Ryd( 3d) 0.00039 2.13835 31 C 3 S Cor( 1S) 1.99913 -10.27366 32 C 3 S Val( 2S) 0.99095 -0.39718 33 C 3 S Ryd( 3S) 0.00058 0.96828 34 C 3 S Ryd( 4S) 0.00003 3.85097 35 C 3 px Val( 2p) 1.22951 -0.26777 36 C 3 px Ryd( 3p) 0.00616 0.92302 37 C 3 py Val( 2p) 1.04572 -0.24042 38 C 3 py Ryd( 3p) 0.00423 0.50531 39 C 3 pz Val( 2p) 0.84327 -0.30727 40 C 3 pz Ryd( 3p) 0.00009 0.42492 41 C 3 dxy Ryd( 3d) 0.00070 2.23428 42 C 3 dxz Ryd( 3d) 0.00049 1.68094 43 C 3 dyz Ryd( 3d) 0.00046 1.72786 44 C 3 dx2y2 Ryd( 3d) 0.00074 2.35886 45 C 3 dz2 Ryd( 3d) 0.00038 2.13869 46 C 4 S Cor( 1S) 1.99912 -10.26442 47 C 4 S Val( 2S) 0.98864 -0.39722 48 C 4 S Ryd( 3S) 0.00068 0.97818 49 C 4 S Ryd( 4S) 0.00002 3.85825 50 C 4 px Val( 2p) 1.08630 -0.25537 51 C 4 px Ryd( 3p) 0.00477 0.60320 52 C 4 py Val( 2p) 1.19949 -0.26451 53 C 4 py Ryd( 3p) 0.00507 0.82207 54 C 4 pz Val( 2p) 0.95414 -0.31077 55 C 4 pz Ryd( 3p) 0.00024 0.42474 56 C 4 dxy Ryd( 3d) 0.00052 2.32711 57 C 4 dxz Ryd( 3d) 0.00040 1.72396 58 C 4 dyz Ryd( 3d) 0.00046 1.69917 59 C 4 dx2y2 Ryd( 3d) 0.00075 2.29266 60 C 4 dz2 Ryd( 3d) 0.00039 2.13835 61 C 5 S Cor( 1S) 1.99918 -10.32286 62 C 5 S Val( 2S) 0.95220 -0.40570 63 C 5 S Ryd( 3S) 0.00159 0.76066 64 C 5 S Ryd( 4S) 0.00008 3.79143 65 C 5 px Val( 2p) 1.07430 -0.26273 66 C 5 px Ryd( 3p) 0.00665 0.53554 67 C 5 py Val( 2p) 0.99145 -0.24984 68 C 5 py Ryd( 3p) 0.00563 0.70080 69 C 5 pz Val( 2p) 0.89272 -0.33292 70 C 5 pz Ryd( 3p) 0.00123 0.38495 71 C 5 dxy Ryd( 3d) 0.00123 2.34515 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 2.23912 75 C 5 dz2 Ryd( 3d) 0.00043 2.12809 76 H 6 S Val( 1S) 0.71395 -0.09383 77 H 6 S Ryd( 2S) 0.00053 0.36561 78 H 6 px Ryd( 2p) 0.00015 2.46340 79 H 6 py Ryd( 2p) 0.00034 2.67548 80 H 6 pz Ryd( 2p) 0.00008 2.02041 81 H 7 S Val( 1S) 0.70179 -0.06341 82 H 7 S Ryd( 2S) 0.00048 0.39262 83 H 7 px Ryd( 2p) 0.00014 2.45243 84 H 7 py Ryd( 2p) 0.00033 2.72981 85 H 7 pz Ryd( 2p) 0.00008 2.04667 86 H 8 S Val( 1S) 0.70718 -0.06361 87 H 8 S Ryd( 2S) 0.00057 0.39412 88 H 8 px Ryd( 2p) 0.00044 2.84068 89 H 8 py Ryd( 2p) 0.00005 2.34666 90 H 8 pz Ryd( 2p) 0.00006 2.04419 91 H 9 S Val( 1S) 0.70179 -0.06341 92 H 9 S Ryd( 2S) 0.00048 0.39262 93 H 9 px Ryd( 2p) 0.00014 2.45238 94 H 9 py Ryd( 2p) 0.00033 2.72986 95 H 9 pz Ryd( 2p) 0.00008 2.04667 96 H 10 S Val( 1S) 0.71395 -0.09383 97 H 10 S Ryd( 2S) 0.00053 0.36561 98 H 10 px Ryd( 2p) 0.00015 2.46349 99 H 10 py Ryd( 2p) 0.00034 2.67539 100 H 10 pz Ryd( 2p) 0.00008 2.02041 101 H 11 S Val( 1S) 0.51473 -0.05938 102 H 11 S Ryd( 2S) 0.00144 0.36255 103 H 11 px Ryd( 2p) 0.00062 2.82967 104 H 11 py Ryd( 2p) 0.00013 2.31332 105 H 11 pz Ryd( 2p) 0.00027 2.02719 106 N 12 S Cor( 1S) 1.99937 -14.46174 107 N 12 S Val( 2S) 1.25146 -0.77665 108 N 12 S Ryd( 3S) 0.00022 1.20600 109 N 12 S Ryd( 4S) 0.00002 3.75653 110 N 12 px Val( 2p) 1.44561 -0.49503 111 N 12 px Ryd( 3p) 0.00380 1.17298 112 N 12 py Val( 2p) 1.31865 -0.48426 113 N 12 py Ryd( 3p) 0.00179 0.84381 114 N 12 pz Val( 2p) 1.45195 -0.48747 115 N 12 pz Ryd( 3p) 0.00050 0.55149 116 N 12 dxy Ryd( 3d) 0.00052 2.31726 117 N 12 dxz Ryd( 3d) 0.00030 1.64974 118 N 12 dyz Ryd( 3d) 0.00089 1.70894 119 N 12 dx2y2 Ryd( 3d) 0.00072 2.47584 120 N 12 dz2 Ryd( 3d) 0.00052 2.10539 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.07102 1.99918 3.91065 0.01915 5.92898 C 2 -0.24101 1.99912 4.22857 0.01331 6.24101 C 3 -0.12244 1.99913 4.10945 0.01385 6.12244 C 4 -0.24100 1.99912 4.22857 0.01331 6.24100 C 5 0.07100 1.99918 3.91067 0.01915 5.92900 H 6 0.28494 0.00000 0.71395 0.00110 0.71506 H 7 0.29718 0.00000 0.70179 0.00103 0.70282 H 8 0.29169 0.00000 0.70718 0.00113 0.70831 H 9 0.29718 0.00000 0.70179 0.00103 0.70282 H 10 0.28494 0.00000 0.71395 0.00110 0.71506 H 11 0.48281 0.00000 0.51473 0.00246 0.51719 N 12 -0.47633 1.99937 5.46767 0.00929 7.47633 ======================================================================= * Total * 1.00000 11.99510 29.90897 0.09592 42.00000 Natural Population -------------------------------------------------------- Core 11.99510 ( 99.9592% of 12) Valence 29.90897 ( 99.6966% of 30) Natural Minimal Basis 41.90408 ( 99.7716% of 42) Natural Rydberg Basis 0.09592 ( 0.2284% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 2.96)3p( 0.01) C 2 [core]2S( 0.99)2p( 3.24)3p( 0.01) C 3 [core]2S( 0.99)2p( 3.12)3p( 0.01) C 4 [core]2S( 0.99)2p( 3.24)3p( 0.01) C 5 [core]2S( 0.95)2p( 2.96)3p( 0.01) H 6 1S( 0.71) H 7 1S( 0.70) H 8 1S( 0.71) H 9 1S( 0.70) H 10 1S( 0.71) H 11 1S( 0.51) N 12 [core]2S( 1.25)2p( 4.22)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 39.15213 2.84787 6 12 0 3 3 3 0.47 2(2) 1.90 39.15213 2.84787 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 39.52443 2.47557 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 39.52443 2.47557 6 13 0 2 2 3 0.47 7(1) 1.60 40.47148 1.52852 6 14 0 1 1 3 0.41 8(2) 1.60 40.47148 1.52852 6 14 0 1 1 3 0.41 9(1) 1.50 39.45931 2.54069 6 14 0 1 2 5 0.74 10(2) 1.50 40.77822 1.22178 6 15 0 0 0 3 0.47 11(3) 1.50 39.45931 2.54069 6 14 0 1 2 5 0.74 12(4) 1.50 40.77822 1.22178 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 28.78310 ( 95.944% of 30) ================== ============================ Total Lewis 40.77822 ( 97.091% of 42) ----------------------------------------------------- Valence non-Lewis 1.16107 ( 2.764% of 42) Rydberg non-Lewis 0.06071 ( 0.145% of 42) ================== ============================ Total non-Lewis 1.22178 ( 2.909% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98297) BD ( 1) C 1 - C 2 ( 50.42%) 0.7101* C 1 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 ( 49.58%) 0.7041* C 2 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 2. (1.98154) BD ( 1) C 1 - H 6 ( 64.26%) 0.8016* C 1 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) 0.0004 -0.5780 -0.0180 0.0017 0.4693 -0.0193 0.6665 -0.0184 0.0000 0.0000 -0.0164 0.0000 0.0000 0.0019 0.0092 ( 35.74%) 0.5978* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 -0.0128 -0.0209 0.0000 3. (1.98861) BD ( 1) C 1 - N 12 ( 36.68%) 0.6057* C 1 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0335 -0.0013 -0.4043 -0.0563 0.7416 0.0276 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 0.3660 -0.0187 -0.7069 -0.0132 0.0000 0.0000 -0.0107 0.0000 0.0000 -0.0059 -0.0115 4. (1.82448) BD ( 2) C 1 - N 12 ( 28.54%) 0.5343* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0132 0.0000 -0.0102 0.0394 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 0.0000 0.0000 0.0000 0.0000 0.9999 0.0036 0.0000 0.0128 -0.0077 0.0000 0.0000 5. (1.98249) BD ( 1) C 2 - C 3 ( 50.26%) 0.7089* C 2 s( 34.73%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5893 -0.0066 0.0009 0.4184 0.0371 0.6898 -0.0068 0.0000 0.0000 0.0122 0.0000 0.0000 -0.0118 -0.0115 ( 49.74%) 0.7053* C 3 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 0.5869 -0.0086 0.0005 -0.3934 0.0234 -0.7063 -0.0290 0.0000 0.0000 0.0169 0.0000 0.0000 -0.0060 -0.0113 6. (1.54880) BD ( 2) C 2 - C 3 ( 54.27%) 0.7367* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0080 0.0000 -0.0086 0.0228 0.0000 0.0000 ( 45.73%) 0.6762* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0036 0.0000 -0.0241 -0.0101 0.0000 0.0000 7. (1.97822) BD ( 1) C 2 - H 7 ( 64.83%) 0.8052* C 2 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) 0.0003 -0.5636 -0.0138 0.0005 -0.3989 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 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 0.0116 -0.0208 0.0000 8. (1.98249) BD ( 1) C 3 - C 4 ( 49.74%) 0.7053* C 3 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 0.5869 -0.0086 0.0005 -0.3935 0.0234 0.7063 0.0290 0.0000 0.0000 -0.0169 0.0000 0.0000 -0.0060 -0.0113 ( 50.26%) 0.7089* C 4 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 9. (1.98141) BD ( 1) C 3 - H 8 ( 64.64%) 0.8040* C 3 s( 31.07%)p 2.22( 68.90%)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 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 -0.0242 0.0000 0.0000 10. (1.98297) BD ( 1) C 4 - C 5 ( 49.58%) 0.7042* C 4 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%) 0.7101* 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 0.0141 0.0331 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0168 -0.0095 11. (1.61443) BD ( 2) C 4 - C 5 ( 52.23%) 0.7227* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 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 12. (1.97822) BD ( 1) C 4 - H 9 ( 64.83%) 0.8052* C 4 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) -0.0003 0.5636 0.0138 -0.0005 0.3988 -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 9 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 -0.0116 -0.0208 0.0000 13. (1.98154) BD ( 1) C 5 - H 10 ( 64.26%) 0.8016* C 5 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) -0.0004 0.5780 0.0180 -0.0017 -0.4694 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 10 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 11 - N 12 ( 25.41%) 0.5041* H 11 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0065 -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 -0.0116 0.0106 16. (1.99918) CR ( 1) C 1 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 17. (1.99913) CR ( 1) C 2 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 18. (1.99914) CR ( 1) C 3 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 19. (1.99913) CR ( 1) C 4 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 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. (0.00573) RY*( 1) C 1 s( 0.04%)p99.99( 91.67%)d99.99( 8.29%) 0.0000 -0.0087 0.0176 0.0047 -0.0159 -0.7473 -0.0406 -0.5969 0.0000 0.0000 -0.2478 0.0000 0.0000 0.1462 0.0121 23. (0.00295) RY*( 2) C 1 s( 0.00%)p 1.00( 52.60%)d 0.90( 47.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0334 0.7245 0.0000 -0.4970 0.4764 0.0000 0.0000 24. (0.00270) RY*( 3) C 1 s( 0.88%)p99.99( 97.05%)d 2.34( 2.07%) 0.0000 0.0152 0.0918 -0.0129 -0.0440 0.6329 0.0408 -0.7526 0.0000 0.0000 -0.1249 0.0000 0.0000 -0.0561 0.0440 25. (0.00044) RY*( 4) C 1 s( 86.27%)p 0.01( 0.54%)d 0.15( 13.19%) 0.0000 0.0091 0.9283 0.0300 -0.0078 -0.0582 0.0431 0.0070 0.0000 -0.0001 0.3165 -0.0001 0.0000 0.1598 0.0790 26. (0.00036) RY*( 5) C 1 s( 0.00%)p 1.00( 37.89%)d 1.64( 62.11%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 0.6155 0.0000 0.7783 -0.1237 0.0000 0.0000 27. (0.00020) RY*( 6) C 1 s( 9.14%)p 0.17( 1.53%)d 9.77( 89.33%) 0.0000 -0.0014 0.2766 0.1221 0.0252 -0.0930 -0.0186 0.0755 0.0000 0.0000 -0.3881 0.0000 0.0000 -0.8592 -0.0664 28. (0.00007) RY*( 7) C 1 s( 79.25%)p 0.02( 1.31%)d 0.25( 19.45%) 29. (0.00002) RY*( 8) C 1 s( 19.28%)p 0.39( 7.58%)d 3.79( 73.14%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 9.68%)d 9.33( 90.32%) 31. (0.00001) RY*(10) C 1 s( 5.06%)p 0.12( 0.60%)d18.63( 94.34%) 32. (0.00470) RY*( 1) C 2 s( 0.81%)p99.99( 93.00%)d 7.60( 6.18%) 0.0000 -0.0122 0.0894 0.0030 0.0091 0.5678 -0.0329 -0.7787 0.0000 0.0000 0.1934 0.0000 0.0000 0.1551 0.0192 33. (0.00237) RY*( 2) C 2 s( 0.07%)p99.99( 99.16%)d10.37( 0.77%) 0.0000 -0.0020 0.0203 -0.0180 0.0387 -0.8038 0.0137 -0.5863 0.0000 0.0000 0.0492 0.0000 0.0000 -0.0721 -0.0077 34. (0.00036) RY*( 3) C 2 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 0.0327 0.0000 0.8028 0.5954 0.0000 0.0000 35. (0.00023) RY*( 4) C 2 s( 86.08%)p 0.00( 0.27%)d 0.16( 13.66%) 0.0000 0.0025 0.9252 0.0688 -0.0216 0.0231 0.0134 0.0384 0.0000 0.0001 -0.0444 0.0000 0.0000 -0.3669 0.0016 36. (0.00019) RY*( 5) C 2 s( 0.00%)p 1.00( 85.05%)d 0.18( 14.95%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 -0.9222 0.0000 0.2539 -0.2917 0.0000 0.0000 37. (0.00007) RY*( 6) C 2 s( 12.03%)p 0.14( 1.66%)d 7.17( 86.31%) 38. (0.00004) RY*( 7) C 2 s( 36.05%)p 0.03( 1.20%)d 1.74( 62.74%) 39. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 14.90%)d 5.71( 85.10%) 40. (0.00001) RY*( 9) C 2 s( 9.45%)p 0.50( 4.76%)d 9.08( 85.79%) 41. (0.00001) RY*(10) C 2 s( 55.52%)p 0.00( 0.05%)d 0.80( 44.43%) 42. (0.00524) RY*( 1) C 3 s( 1.26%)p72.54( 91.68%)d 5.58( 7.06%) 0.0000 -0.0145 0.1097 0.0198 0.0361 0.9568 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2641 0.0285 43. (0.00270) RY*( 2) C 3 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0382 0.9935 0.0000 0.0000 0.1069 0.0000 0.0000 0.0000 0.0000 44. (0.00055) RY*( 3) C 3 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0102 -0.0158 0.0000 0.0079 0.9998 0.0000 0.0000 45. (0.00015) RY*( 4) C 3 s( 91.71%)p 0.00( 0.24%)d 0.09( 8.05%) 0.0000 0.0053 0.9531 0.0928 -0.0228 -0.0432 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.2560 0.1224 46. (0.00010) RY*( 5) C 3 s( 0.00%)p 1.00( 1.20%)d82.29( 98.80%) 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 78.71%)d 0.27( 21.29%) 48. (0.00005) RY*( 7) C 3 s( 55.80%)p 0.02( 1.03%)d 0.77( 43.17%) 49. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 21.33%)d 3.69( 78.67%) 50. (0.00001) RY*( 9) C 3 s( 30.13%)p 0.20( 6.17%)d 2.11( 63.70%) 51. (0.00001) RY*(10) C 3 s( 21.13%)p 0.04( 0.91%)d 3.69( 77.96%) 52. (0.00470) RY*( 1) C 4 s( 0.81%)p99.99( 93.00%)d 7.59( 6.18%) 0.0000 -0.0121 0.0894 0.0030 0.0091 0.5678 0.0329 0.7788 0.0000 0.0000 -0.1934 0.0000 0.0000 0.1552 0.0192 53. (0.00237) RY*( 2) C 4 s( 0.07%)p99.99( 99.16%)d10.39( 0.77%) 0.0000 -0.0020 0.0202 -0.0180 0.0387 -0.8039 -0.0137 0.5862 0.0000 0.0000 -0.0493 0.0000 0.0000 -0.0720 -0.0077 54. (0.00036) RY*( 3) C 4 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 -0.0810 0.0000 0.8278 -0.5551 0.0000 0.0000 55. (0.00023) RY*( 4) C 4 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 -0.0384 0.0000 0.0003 0.0442 -0.0001 0.0000 -0.3670 0.0016 56. (0.00020) RY*( 5) C 4 s( 0.00%)p 1.00( 84.50%)d 0.18( 15.50%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 -0.9192 0.0000 0.1532 0.3626 -0.0001 0.0000 57. (0.00007) RY*( 6) C 4 s( 12.03%)p 0.14( 1.66%)d 7.17( 86.31%) 58. (0.00004) RY*( 7) C 4 s( 36.06%)p 0.03( 1.20%)d 1.74( 62.74%) 59. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 14.90%)d 5.71( 85.10%) 60. (0.00001) RY*( 9) C 4 s( 9.45%)p 0.50( 4.76%)d 9.08( 85.79%) 61. (0.00001) RY*(10) C 4 s( 55.52%)p 0.00( 0.05%)d 0.80( 44.43%) 62. (0.00573) RY*( 1) C 5 s( 0.04%)p99.99( 91.67%)d99.99( 8.29%) 0.0000 -0.0087 0.0176 0.0047 -0.0159 -0.7474 0.0406 0.5968 0.0000 0.0000 0.2478 0.0000 0.0000 0.1461 0.0121 63. (0.00270) RY*( 2) C 5 s( 0.88%)p99.99( 97.05%)d 2.35( 2.07%) 0.0000 0.0152 0.0918 -0.0129 -0.0440 0.6327 -0.0408 0.7527 0.0000 0.0000 0.1249 0.0000 0.0000 -0.0562 0.0440 64. (0.00186) RY*( 3) C 5 s( 0.00%)p 1.00( 52.28%)d 0.91( 47.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0151 0.7229 0.0000 -0.4986 -0.4782 0.0000 0.0000 65. (0.00044) RY*( 4) C 5 s( 86.28%)p 0.01( 0.54%)d 0.15( 13.19%) 0.0000 0.0091 0.9283 0.0300 -0.0077 -0.0582 -0.0431 -0.0069 0.0000 -0.0001 -0.3164 -0.0002 0.0000 0.1598 0.0790 66. (0.00038) RY*( 5) C 5 s( 0.00%)p 1.00( 38.11%)d 1.62( 61.89%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 0.6173 -0.0001 0.7771 0.1229 0.0000 0.0000 67. (0.00020) RY*( 6) C 5 s( 9.14%)p 0.17( 1.53%)d 9.78( 89.33%) 0.0000 -0.0014 0.2765 0.1220 0.0252 -0.0930 0.0186 -0.0755 0.0000 0.0000 0.3879 0.0000 0.0000 -0.8593 -0.0665 68. (0.00007) RY*( 7) C 5 s( 79.25%)p 0.02( 1.31%)d 0.25( 19.44%) 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( 9.68%)d 9.33( 90.32%) 71. (0.00001) RY*(10) C 5 s( 5.06%)p 0.12( 0.60%)d18.63( 94.34%) 72. (0.00053) RY*( 1) H 6 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 -0.0252 -0.0683 0.0000 73. (0.00008) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 74. (0.00003) RY*( 3) H 6 s( 0.06%)p99.99( 99.94%) 75. (0.00001) RY*( 4) H 6 s( 0.53%)p99.99( 99.47%) 76. (0.00048) RY*( 1) H 7 s( 99.92%)p 0.00( 0.08%) -0.0011 0.9996 0.0267 -0.0063 0.0000 77. (0.00008) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 7 s( 0.05%)p99.99( 99.95%) 79. (0.00001) RY*( 4) H 7 s( 0.08%)p99.99( 99.92%) 80. (0.00058) RY*( 1) H 8 s( 99.90%)p 0.00( 0.10%) -0.0010 0.9995 0.0312 0.0000 0.0000 81. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 83. (0.00001) RY*( 4) H 8 s( 0.16%)p99.99( 99.84%) 84. (0.00048) RY*( 1) H 9 s( 99.92%)p 0.00( 0.08%) -0.0011 0.9996 0.0267 0.0063 0.0000 85. (0.00008) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 9 s( 0.05%)p99.99( 99.95%) 87. (0.00001) RY*( 4) H 9 s( 0.08%)p99.99( 99.92%) 88. (0.00053) RY*( 1) H 10 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 -0.0252 0.0683 0.0000 89. (0.00008) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 90. (0.00003) RY*( 3) H 10 s( 0.06%)p99.99( 99.94%) 91. (0.00001) RY*( 4) H 10 s( 0.53%)p99.99( 99.47%) 92. (0.00146) RY*( 1) H 11 s(100.00%)p 0.00( 0.00%) 0.0066 1.0000 -0.0056 0.0000 0.0000 93. (0.00027) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 94. (0.00013) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 1.0000 0.0000 95. (0.00001) RY*( 4) H 11 s( 0.12%)p99.99( 99.88%) 96. (0.00346) RY*( 1) N 12 s( 0.38%)p99.99( 86.63%)d34.28( 12.99%) 0.0000 0.0163 0.0587 0.0086 0.0255 0.9304 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.3578 -0.0436 97. (0.00148) RY*( 2) N 12 s( 0.00%)p 1.00( 92.18%)d 0.08( 7.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0137 0.9600 0.0000 0.0000 -0.2796 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 -0.0717 0.0000 -0.0321 0.9969 0.0000 0.0000 99. (0.00061) RY*( 4) N 12 s( 0.00%)p 1.00( 82.79%)d 0.21( 17.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0079 0.9099 0.0000 0.4073 0.0787 0.0000 0.0000 100. (0.00015) RY*( 5) N 12 s( 74.67%)p 0.02( 1.52%)d 0.32( 23.81%) 0.0000 0.0073 0.8448 0.1814 0.0071 -0.1229 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.2283 0.4313 101. (0.00012) RY*( 6) N 12 s( 0.00%)p 1.00( 7.84%)d11.75( 92.16%) 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0198 -0.2793 0.0000 0.0000 -0.9600 0.0000 0.0000 0.0002 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( 19.82%)p 0.02( 0.46%)d 4.02( 79.72%) 105. (0.00000) RY*(10) N 12 s( 0.00%)p 1.00( 16.71%)d 4.98( 83.29%) 106. (0.01345) BD*( 1) C 1 - C 2 ( 49.58%) 0.7041* C 1 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 ( 50.42%) -0.7101* C 2 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 107. (0.00962) BD*( 1) C 1 - H 6 ( 35.74%) 0.5978* C 1 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) -0.0004 0.5780 0.0180 -0.0017 -0.4693 0.0193 -0.6665 0.0184 0.0000 0.0000 0.0164 0.0000 0.0000 -0.0019 -0.0092 ( 64.26%) -0.8016* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0128 0.0209 0.0000 108. (0.01982) BD*( 1) C 1 - N 12 ( 63.32%) 0.7957* C 1 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0335 -0.0013 -0.4043 -0.0563 0.7416 0.0276 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 0.3660 -0.0187 -0.7069 -0.0132 0.0000 0.0000 -0.0107 0.0000 0.0000 -0.0059 -0.0115 109. (0.51969) BD*( 2) C 1 - N 12 ( 71.46%) 0.8453* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0132 0.0000 -0.0102 0.0394 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 0.0000 0.0000 0.0000 0.0000 0.9999 0.0036 0.0000 0.0128 -0.0077 0.0000 0.0000 110. (0.01389) BD*( 1) C 2 - C 3 ( 49.74%) 0.7053* C 2 s( 34.73%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 -0.5893 0.0066 -0.0009 -0.4184 -0.0371 -0.6898 0.0068 0.0000 0.0000 -0.0122 0.0000 0.0000 0.0118 0.0115 ( 50.26%) -0.7089* C 3 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 -0.5869 0.0086 -0.0005 0.3934 -0.0234 0.7063 0.0290 0.0000 0.0000 -0.0169 0.0000 0.0000 0.0060 0.0113 111. (0.24957) BD*( 2) C 2 - C 3 ( 45.73%) 0.6762* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0080 0.0000 0.0086 -0.0228 0.0000 0.0000 ( 54.27%) -0.7367* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0036 0.0000 0.0241 0.0101 0.0000 0.0000 112. (0.00994) BD*( 1) C 2 - H 7 ( 35.17%) 0.5930* C 2 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) -0.0003 0.5636 0.0138 -0.0005 0.3989 -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 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 -0.0116 0.0208 0.0000 113. (0.01389) BD*( 1) C 3 - C 4 ( 50.26%) 0.7089* C 3 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 0.5869 -0.0086 0.0005 -0.3935 0.0234 0.7063 0.0290 0.0000 0.0000 -0.0169 0.0000 0.0000 -0.0060 -0.0113 ( 49.74%) -0.7053* C 4 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 114. (0.01066) BD*( 1) C 3 - H 8 ( 35.36%) 0.5947* C 3 s( 31.07%)p 2.22( 68.90%)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 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0242 0.0000 0.0000 115. (0.01345) BD*( 1) C 4 - C 5 ( 50.42%) 0.7101* C 4 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 0.0141 0.0331 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0168 -0.0095 116. (0.23347) BD*( 2) C 4 - C 5 ( 47.77%) 0.6912* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 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 117. (0.00994) BD*( 1) C 4 - H 9 ( 35.17%) 0.5930* C 4 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) 0.0003 -0.5636 -0.0138 0.0005 -0.3988 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 9 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 0.0116 0.0208 0.0000 118. (0.00962) BD*( 1) C 5 - H 10 ( 35.74%) 0.5978* C 5 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) 0.0004 -0.5780 -0.0180 0.0017 0.4694 -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 10 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. (0.01425) BD*( 1) H 11 - N 12 ( 74.59%) 0.8637* H 11 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0065 -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 -0.0116 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 90.0 359.1 90.0 356.6 2.5 90.0 182.1 3.0 3. BD ( 1) C 1 - N 12 90.0 118.4 90.0 120.9 2.6 90.0 295.7 2.6 4. BD ( 2) C 1 - N 12 90.0 118.4 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 60.0 90.0 56.3 3.7 90.0 243.3 3.3 6. BD ( 2) C 2 - C 3 90.0 60.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 120.0 90.0 116.7 3.3 90.0 303.7 3.7 10. BD ( 1) C 4 - C 5 90.0 180.9 90.0 177.9 3.0 90.0 3.4 2.5 11. BD ( 2) C 4 - C 5 90.0 180.9 0.0 0.0 90.0 0.0 0.0 90.0 14. BD ( 1) C 5 - N 12 90.0 241.7 90.0 239.1 2.6 90.0 64.3 2.6 109. BD*( 2) C 1 - N 12 90.0 118.4 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 60.0 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 180.9 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 0.84 2.01 0.037 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.43 1.44 0.041 1. BD ( 1) C 1 - C 2 / 96. RY*( 1) N 12 0.65 2.36 0.035 1. BD ( 1) C 1 - C 2 / 97. RY*( 2) N 12 1.06 1.94 0.041 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - H 6 1.27 1.21 0.035 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 1 - N 12 0.80 1.20 0.028 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 1.83 1.29 0.043 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 7 1.02 1.24 0.032 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 8 2.01 1.24 0.045 1. BD ( 1) C 1 - C 2 /120. BD*( 1) H 11 - N 12 2.65 1.17 0.050 2. BD ( 1) C 1 - H 6 / 32. RY*( 1) C 2 1.30 1.82 0.044 2. BD ( 1) C 1 - H 6 / 96. RY*( 1) N 12 0.96 2.18 0.041 2. BD ( 1) C 1 - H 6 /106. BD*( 1) C 1 - C 2 1.18 1.12 0.032 2. BD ( 1) C 1 - H 6 /110. BD*( 1) C 2 - C 3 3.31 1.12 0.054 2. BD ( 1) C 1 - H 6 /119. BD*( 1) C 5 - N 12 5.21 1.02 0.065 3. BD ( 1) C 1 - N 12 / 33. RY*( 2) C 2 1.33 1.58 0.041 3. BD ( 1) C 1 - N 12 / 62. RY*( 1) C 5 2.00 2.02 0.057 3. BD ( 1) C 1 - N 12 / 63. RY*( 2) C 5 0.96 1.51 0.034 3. BD ( 1) C 1 - N 12 /106. BD*( 1) C 1 - C 2 0.88 1.43 0.032 3. BD ( 1) C 1 - N 12 /112. BD*( 1) C 2 - H 7 1.47 1.38 0.040 3. BD ( 1) C 1 - N 12 /118. BD*( 1) C 5 - H 10 1.30 1.35 0.037 3. BD ( 1) C 1 - N 12 /119. BD*( 1) C 5 - N 12 2.11 1.33 0.047 3. BD ( 1) C 1 - N 12 /120. BD*( 1) H 11 - N 12 0.74 1.31 0.028 4. BD ( 2) C 1 - N 12 / 36. RY*( 5) C 2 0.72 1.15 0.027 4. BD ( 2) C 1 - N 12 / 64. RY*( 3) C 5 2.48 1.58 0.059 4. BD ( 2) C 1 - N 12 /111. BD*( 2) C 2 - C 3 6.98 0.40 0.048 4. BD ( 2) C 1 - N 12 /116. BD*( 2) C 4 - C 5 20.53 0.39 0.081 5. BD ( 1) C 2 - C 3 / 24. RY*( 3) C 1 1.68 1.35 0.043 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.99 1.97 0.040 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.11 1.42 0.036 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 1.78 1.27 0.043 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - H 6 2.49 1.19 0.049 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 1.22 1.21 0.034 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 1.68 1.27 0.041 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 8 0.95 1.21 0.030 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 9 2.18 1.21 0.046 6. BD ( 2) C 2 - C 3 / 26. RY*( 5) C 1 1.49 1.64 0.050 6. BD ( 2) C 2 - C 3 / 56. RY*( 5) C 4 1.07 1.04 0.034 6. BD ( 2) C 2 - C 3 /109. BD*( 2) C 1 - N 12 47.07 0.20 0.089 6. BD ( 2) C 2 - C 3 /116. BD*( 2) C 4 - C 5 16.09 0.27 0.062 7. BD ( 1) C 2 - H 7 / 22. RY*( 1) C 1 1.00 1.67 0.037 7. BD ( 1) C 2 - H 7 / 42. RY*( 1) C 3 1.17 1.80 0.041 7. BD ( 1) C 2 - H 7 /106. BD*( 1) C 1 - C 2 0.87 1.09 0.027 7. BD ( 1) C 2 - H 7 /108. BD*( 1) C 1 - N 12 4.91 0.99 0.062 7. BD ( 1) C 2 - H 7 /110. BD*( 1) C 2 - C 3 0.97 1.08 0.029 7. BD ( 1) C 2 - H 7 /113. BD*( 1) C 3 - C 4 3.46 1.08 0.055 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.99 1.97 0.040 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.11 1.42 0.036 8. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.68 1.35 0.043 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 1.68 1.27 0.041 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 7 2.18 1.21 0.046 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 8 0.95 1.21 0.030 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 1.78 1.27 0.043 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 9 1.21 1.21 0.034 8. BD ( 1) C 3 - C 4 /118. BD*( 1) C 5 - H 10 2.49 1.19 0.049 9. BD ( 1) C 3 - H 8 / 32. RY*( 1) C 2 1.09 1.79 0.039 9. BD ( 1) C 3 - H 8 / 52. RY*( 1) C 4 1.09 1.79 0.039 9. BD ( 1) C 3 - H 8 /106. BD*( 1) C 1 - C 2 3.73 1.09 0.057 9. BD ( 1) C 3 - H 8 /110. BD*( 1) C 2 - C 3 0.75 1.08 0.026 9. BD ( 1) C 3 - H 8 /113. BD*( 1) C 3 - C 4 0.75 1.08 0.026 9. BD ( 1) C 3 - H 8 /115. BD*( 1) C 4 - C 5 3.73 1.09 0.057 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.84 2.01 0.037 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.43 1.44 0.041 10. BD ( 1) C 4 - C 5 / 96. RY*( 1) N 12 0.65 2.36 0.035 10. BD ( 1) C 4 - C 5 / 97. RY*( 2) N 12 1.06 1.94 0.041 10. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 1.83 1.29 0.043 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 8 2.01 1.24 0.045 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 9 1.02 1.24 0.032 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - H 10 1.27 1.21 0.035 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - N 12 0.80 1.20 0.028 10. BD ( 1) C 4 - C 5 /120. BD*( 1) H 11 - N 12 2.65 1.17 0.050 11. BD ( 2) C 4 - C 5 / 47. RY*( 6) C 3 1.10 1.12 0.035 11. BD ( 2) C 4 - C 5 / 99. RY*( 4) N 12 1.21 1.17 0.037 11. BD ( 2) C 4 - C 5 /109. BD*( 2) C 1 - N 12 15.41 0.22 0.054 11. BD ( 2) C 4 - C 5 /111. BD*( 2) C 2 - C 3 20.71 0.30 0.073 11. BD ( 2) C 4 - C 5 /116. BD*( 2) C 4 - C 5 1.31 0.29 0.018 12. BD ( 1) C 4 - H 9 / 42. RY*( 1) C 3 1.17 1.80 0.041 12. BD ( 1) C 4 - H 9 / 62. RY*( 1) C 5 1.00 1.67 0.037 12. BD ( 1) C 4 - H 9 /110. BD*( 1) C 2 - C 3 3.46 1.08 0.055 12. BD ( 1) C 4 - H 9 /113. BD*( 1) C 3 - C 4 0.97 1.08 0.029 12. BD ( 1) C 4 - H 9 /115. BD*( 1) C 4 - C 5 0.87 1.09 0.027 12. BD ( 1) C 4 - H 9 /119. BD*( 1) C 5 - N 12 4.91 0.99 0.062 13. BD ( 1) C 5 - H 10 / 52. RY*( 1) C 4 1.30 1.82 0.044 13. BD ( 1) C 5 - H 10 / 96. RY*( 1) N 12 0.96 2.18 0.041 13. BD ( 1) C 5 - H 10 /108. BD*( 1) C 1 - N 12 5.21 1.02 0.065 13. BD ( 1) C 5 - H 10 /113. BD*( 1) C 3 - C 4 3.31 1.12 0.054 13. BD ( 1) C 5 - H 10 /115. BD*( 1) C 4 - C 5 1.18 1.12 0.033 14. BD ( 1) C 5 - N 12 / 22. RY*( 1) C 1 2.00 2.02 0.057 14. BD ( 1) C 5 - N 12 / 24. RY*( 3) C 1 0.96 1.51 0.034 14. BD ( 1) C 5 - N 12 / 53. RY*( 2) C 4 1.33 1.58 0.041 14. BD ( 1) C 5 - N 12 /107. BD*( 1) C 1 - H 6 1.30 1.35 0.037 14. BD ( 1) C 5 - N 12 /108. BD*( 1) C 1 - N 12 2.11 1.33 0.047 14. BD ( 1) C 5 - N 12 /115. BD*( 1) C 4 - C 5 0.88 1.43 0.032 14. BD ( 1) C 5 - N 12 /117. BD*( 1) C 4 - H 9 1.47 1.38 0.040 14. BD ( 1) C 5 - N 12 /120. BD*( 1) H 11 - N 12 0.74 1.31 0.028 15. BD ( 1) H 11 - N 12 / 22. RY*( 1) C 1 1.25 1.85 0.043 15. BD ( 1) H 11 - N 12 / 62. RY*( 1) C 5 1.25 1.85 0.043 15. BD ( 1) H 11 - N 12 /106. BD*( 1) C 1 - C 2 2.95 1.26 0.054 15. BD ( 1) H 11 - N 12 /115. BD*( 1) C 4 - C 5 2.95 1.26 0.054 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.54 10.84 0.115 16. CR ( 1) C 1 / 72. RY*( 1) H 6 0.57 10.69 0.069 16. CR ( 1) C 1 / 97. RY*( 2) N 12 0.60 11.34 0.074 16. CR ( 1) C 1 /106. BD*( 1) C 1 - C 2 0.63 10.69 0.073 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.65 10.69 0.075 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 7 0.52 10.63 0.067 16. CR ( 1) C 1 /119. BD*( 1) C 5 - N 12 1.33 10.59 0.106 16. CR ( 1) C 1 /120. BD*( 1) H 11 - N 12 0.69 10.57 0.077 17. CR ( 1) C 2 / 22. RY*( 1) C 1 0.74 11.22 0.081 17. CR ( 1) C 2 / 24. RY*( 3) C 1 0.91 10.71 0.088 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.65 10.78 0.119 17. CR ( 1) C 2 / 76. RY*( 1) H 7 0.56 10.65 0.069 17. CR ( 1) C 2 /107. BD*( 1) C 1 - H 6 0.71 10.55 0.078 17. CR ( 1) C 2 /108. BD*( 1) C 1 - N 12 0.53 10.53 0.067 17. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.65 10.63 0.075 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 8 0.54 10.57 0.067 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.72 10.79 0.121 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.72 10.79 0.121 18. CR ( 1) C 3 / 80. RY*( 1) H 8 0.55 10.66 0.069 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.63 10.64 0.073 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 7 0.61 10.58 0.072 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.63 10.64 0.073 18. CR ( 1) C 3 /117. BD*( 1) C 4 - H 9 0.60 10.58 0.072 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.65 10.78 0.119 19. CR ( 1) C 4 / 62. RY*( 1) C 5 0.74 11.22 0.081 19. CR ( 1) C 4 / 63. RY*( 2) C 5 0.91 10.71 0.088 19. CR ( 1) C 4 / 84. RY*( 1) H 9 0.56 10.65 0.069 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.65 10.63 0.075 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 8 0.54 10.57 0.067 19. CR ( 1) C 4 /118. BD*( 1) C 5 - H 10 0.71 10.55 0.078 19. CR ( 1) C 4 /119. BD*( 1) C 5 - N 12 0.53 10.53 0.067 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.54 10.84 0.115 20. CR ( 1) C 5 / 88. RY*( 1) H 10 0.57 10.69 0.069 20. CR ( 1) C 5 / 97. RY*( 2) N 12 0.60 11.34 0.074 20. CR ( 1) C 5 /108. BD*( 1) C 1 - N 12 1.33 10.59 0.106 20. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.65 10.69 0.075 20. CR ( 1) C 5 /115. BD*( 1) C 4 - C 5 0.63 10.69 0.073 20. CR ( 1) C 5 /117. BD*( 1) C 4 - H 9 0.52 10.63 0.067 20. CR ( 1) C 5 /120. BD*( 1) H 11 - N 12 0.69 10.57 0.077 21. CR ( 1) N 12 / 24. RY*( 3) C 1 2.41 14.91 0.169 21. CR ( 1) N 12 / 63. RY*( 2) C 5 2.41 14.91 0.169 109. BD*( 2) C 1 - N 12 / 23. RY*( 2) C 1 3.76 1.25 0.120 109. BD*( 2) C 1 - N 12 / 36. RY*( 5) C 2 0.90 0.83 0.048 109. BD*( 2) C 1 - N 12 / 98. RY*( 3) N 12 0.88 1.95 0.072 109. BD*( 2) C 1 - N 12 / 99. RY*( 4) N 12 1.49 0.95 0.066 109. BD*( 2) C 1 - N 12 /111. BD*( 2) C 2 - C 3 50.25 0.08 0.090 109. BD*( 2) C 1 - N 12 /116. BD*( 2) C 4 - C 5 31.23 0.07 0.068 111. BD*( 2) C 2 - C 3 / 36. RY*( 5) C 2 1.45 0.75 0.083 111. BD*( 2) C 2 - C 3 / 47. RY*( 6) C 3 1.50 0.82 0.089 116. BD*( 2) C 4 - C 5 / 56. RY*( 5) C 4 1.46 0.77 0.087 116. BD*( 2) C 4 - C 5 / 66. RY*( 5) C 5 1.10 1.37 0.101 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6N) 1. BD ( 1) C 1 - C 2 1.98297 -0.92648 120(v),114(v),110(g),43(v) 107(g),97(v),112(g),42(v) 108(g),96(v) 2. BD ( 1) C 1 - H 6 1.98154 -0.75116 119(v),110(v),32(v),106(g) 96(v) 3. BD ( 1) C 1 - N 12 1.98861 -1.06565 119(g),62(v),112(v),33(v) 118(v),63(v),106(g),120(g) 4. BD ( 2) C 1 - N 12 1.82448 -0.56814 116(v),111(v),64(v),36(v) 5. BD ( 1) C 2 - C 3 1.98249 -0.90378 107(v),117(v),106(g),24(v) 113(g),112(g),53(v),52(v) 114(g) 6. BD ( 2) C 2 - C 3 1.54880 -0.44891 109(v),116(v),26(v),56(v) 7. BD ( 1) C 2 - H 7 1.97822 -0.71854 108(v),113(v),42(v),22(v) 110(g),106(g) 8. BD ( 1) C 3 - C 4 1.98249 -0.90376 118(v),112(v),115(g),63(v) 110(g),117(g),33(v),32(v) 114(g) 9. BD ( 1) C 3 - H 8 1.98141 -0.71806 106(v),115(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98297 -0.92650 120(v),114(v),113(g),43(v) 118(g),97(v),117(g),42(v) 119(g),96(v) 11. BD ( 2) C 4 - C 5 1.61443 -0.46665 111(v),109(v),99(v),116(g) 47(v) 12. BD ( 1) C 4 - H 9 1.97822 -0.71854 119(v),110(v),42(v),62(v) 113(g),115(g) 13. BD ( 1) C 5 - H 10 1.98154 -0.75116 108(v),113(v),52(v),115(g) 96(v) 14. BD ( 1) C 5 - N 12 1.98861 -1.06561 108(g),22(v),117(v),53(v) 107(v),24(v),115(g),120(g) 15. BD ( 1) H 11 - N 12 1.98630 -0.89232 106(v),115(v),22(v),62(v) 16. CR ( 1) C 1 1.99918 -10.32332 33(v),119(v),120(v),110(v) 106(g),97(v),72(v),112(v) 17. CR ( 1) C 2 1.99913 -10.26480 43(v),24(v),22(v),107(v) 113(v),76(v),114(v),108(v) 18. CR ( 1) C 3 1.99914 -10.27398 33(v),53(v),106(v),115(v) 112(v),117(v),80(v) 19. CR ( 1) C 4 1.99913 -10.26480 43(v),63(v),62(v),118(v) 110(v),84(v),114(v),119(v) 20. CR ( 1) C 5 1.99918 -10.32332 53(v),108(v),120(v),113(v) 115(g),97(v),88(v),117(v) 21. CR ( 1) N 12 1.99937 -14.46224 24(v),63(v) 22. RY*( 1) C 1 0.00573 0.95530 23. RY*( 2) C 1 0.00295 1.00747 24. RY*( 3) C 1 0.00270 0.44783 25. RY*( 4) C 1 0.00044 0.92589 26. RY*( 5) C 1 0.00036 1.19535 27. RY*( 6) C 1 0.00020 2.04802 28. RY*( 7) C 1 0.00007 3.61252 29. RY*( 8) C 1 0.00002 2.35202 30. RY*( 9) C 1 0.00000 1.57802 31. RY*( 10) C 1 0.00001 2.12849 32. RY*( 1) C 2 0.00470 1.06695 33. RY*( 2) C 2 0.00237 0.51526 34. RY*( 3) C 2 0.00036 1.73027 35. RY*( 4) C 2 0.00023 1.06887 36. RY*( 5) C 2 0.00019 0.58184 37. RY*( 6) C 2 0.00007 2.11843 38. RY*( 7) C 2 0.00004 2.91370 39. RY*( 8) C 2 0.00000 1.53583 40. RY*( 9) C 2 0.00001 2.30981 41. RY*( 10) C 2 0.00001 3.00774 42. RY*( 1) C 3 0.00524 1.08096 43. RY*( 2) C 3 0.00270 0.51746 44. RY*( 3) C 3 0.00055 1.72728 45. RY*( 4) C 3 0.00015 0.92289 46. RY*( 5) C 3 0.00010 2.20841 47. RY*( 6) C 3 0.00010 0.65466 48. RY*( 7) C 3 0.00005 3.28191 49. RY*( 8) C 3 0.00000 1.45102 50. RY*( 9) C 3 0.00001 2.51688 51. RY*( 10) C 3 0.00001 2.43279 52. RY*( 1) C 4 0.00470 1.06694 53. RY*( 2) C 4 0.00237 0.51526 54. RY*( 3) C 4 0.00036 1.72438 55. RY*( 4) C 4 0.00023 1.06890 56. RY*( 5) C 4 0.00020 0.58759 57. RY*( 6) C 4 0.00007 2.11831 58. RY*( 7) C 4 0.00004 2.91380 59. RY*( 8) C 4 0.00000 1.53582 60. RY*( 9) C 4 0.00001 2.30979 61. RY*( 10) C 4 0.00001 3.00775 62. RY*( 1) C 5 0.00573 0.95530 63. RY*( 2) C 5 0.00270 0.44785 64. RY*( 3) C 5 0.00186 1.01669 65. RY*( 4) C 5 0.00044 0.92583 66. RY*( 5) C 5 0.00038 1.19168 67. RY*( 6) C 5 0.00020 2.04806 68. RY*( 7) C 5 0.00007 3.61254 69. RY*( 8) C 5 0.00002 2.35202 70. RY*( 9) C 5 0.00000 1.57802 71. RY*( 10) C 5 0.00001 2.12851 72. RY*( 1) H 6 0.00053 0.36217 73. RY*( 2) H 6 0.00008 2.02041 74. RY*( 3) H 6 0.00003 2.43350 75. RY*( 4) H 6 0.00001 2.70214 76. RY*( 1) H 7 0.00048 0.38900 77. RY*( 2) H 7 0.00008 2.04667 78. RY*( 3) H 7 0.00005 2.33963 79. RY*( 4) H 7 0.00001 2.83981 80. RY*( 1) H 8 0.00058 0.38829 81. RY*( 2) H 8 0.00006 2.04419 82. RY*( 3) H 8 0.00005 2.34666 83. RY*( 4) H 8 0.00001 2.83992 84. RY*( 1) H 9 0.00048 0.38900 85. RY*( 2) H 9 0.00008 2.04667 86. RY*( 3) H 9 0.00005 2.33963 87. RY*( 4) H 9 0.00001 2.83980 88. RY*( 1) H 10 0.00053 0.36217 89. RY*( 2) H 10 0.00008 2.02041 90. RY*( 3) H 10 0.00003 2.43351 91. RY*( 4) H 10 0.00001 2.70213 92. RY*( 1) H 11 0.00146 0.36018 93. RY*( 2) H 11 0.00027 2.02719 94. RY*( 3) H 11 0.00013 2.31332 95. RY*( 4) H 11 0.00001 2.81654 96. RY*( 1) N 12 0.00346 1.43245 97. RY*( 2) N 12 0.00148 1.01373 98. RY*( 3) N 12 0.00098 1.70249 99. RY*( 4) N 12 0.00061 0.70247 100. RY*( 5) N 12 0.00015 1.27969 101. RY*( 6) N 12 0.00012 2.14153 102. RY*( 7) N 12 0.00001 3.72985 103. RY*( 8) N 12 0.00002 2.13674 104. RY*( 9) N 12 0.00002 2.13539 105. RY*( 10) N 12 0.00000 1.50443 106. BD*( 1) C 1 - C 2 0.01345 0.36725 107. BD*( 1) C 1 - H 6 0.00962 0.28659 108. BD*( 1) C 1 - N 12 0.01982 0.26867 109. BD*( 2) C 1 - N 12 0.51969 -0.24687 111(v),116(v),23(g),99(g) 36(v),98(g) 110. BD*( 1) C 2 - C 3 0.01389 0.36484 111. BD*( 2) C 2 - C 3 0.24957 -0.16846 116(v),109(v),47(g),36(g) 112. BD*( 1) C 2 - H 7 0.00994 0.30954 113. BD*( 1) C 3 - C 4 0.01389 0.36481 114. BD*( 1) C 3 - H 8 0.01066 0.31018 115. BD*( 1) C 4 - C 5 0.01345 0.36729 116. BD*( 2) C 4 - C 5 0.23347 -0.17791 111(v),109(v),56(g),66(g) 117. BD*( 1) C 4 - H 9 0.00994 0.30954 118. BD*( 1) C 5 - H 10 0.00962 0.28659 119. BD*( 1) C 5 - N 12 0.01982 0.26863 120. BD*( 1) H 11 - N 12 0.01425 0.24492 ------------------------------- Total Lewis 40.77822 ( 97.0910%) Valence non-Lewis 1.16107 ( 2.7644%) Rydberg non-Lewis 0.06071 ( 0.1445%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1|UNPC-UNK|SP|RB3LYP|6-31G(d,p)|C5H6N1(1+)|PCUSER|10-Mar-2011|0||# b 3lyp/6-31g(d,p) guess=save pop=(nbo,full) geom=connectivity||mo analys is||1,1|C,0,-0.66684963,-1.19025715,-0.000003|C,0,0.71685059,-1.211650 54,-0.00000371|C,0,1.41554543,0.00010864,0.00000538|C,0,0.71663491,1.2 1177009,0.0000034|C,0,-0.66703743,1.19016325,-0.00001423|H,0,-1.285319 31,-2.07958621,-0.00000239|H,0,1.23442145,-2.16356166,-0.00000873|H,0, 2.50074957,0.00022806,0.|H,0,1.23409305,2.16374302,0.00000743|H,0,-1.2 8568771,2.07936475,-0.00000551|H,0,-2.32594451,-0.00019034,0.00001662| N,0,-1.30902512,-0.00011476,0.00000926||Version=IA32W-G03RevE.01|State =1-A|HF=-248.6680741|RMSD=2.835e-006|Thermal=0.|Dipole=-0.7368686,-0.0 000802,0.0000026|PG=C01 [X(C5H6N1)]||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 10 13:50:30 2011.