Entering Link 1 = C:\G09W\l1.exe PID= 5052. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64W-G09RevC.01 23-Sep-2011 26-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\alf10\3rdyearlab\Benzene\Pyridinium\PYRI_ALF_MO.chk --------------------------------------------------------------- # rb3lyp/6-31g(d,p) scrf=check pop=(nbo,full) geom=connectivity --------------------------------------------------------------- 1/38=1,40=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=1,70=2,74=-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; ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.66707 1.19015 -0.00003 C -0.71661 1.21178 0.00002 C -1.41555 0.00014 0. C -0.71688 -1.21163 -0.00001 C 0.66682 -1.19027 0.00002 H 2.32595 -0.00024 0.00002 H 1.28573 2.07934 -0.00001 H -1.23404 2.16377 0.00004 H -2.50075 0.00029 0.00001 H -1.23447 -2.16353 -0.00002 H 1.28526 -2.07962 0.00001 N 1.30903 -0.00015 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667066 1.190146 -0.000025 2 6 0 -0.716606 1.211784 0.000015 3 6 0 -1.415547 0.000141 -0.000004 4 6 0 -0.716879 -1.211631 -0.000014 5 6 0 0.666822 -1.190270 0.000018 6 1 0 2.325948 -0.000244 0.000016 7 1 0 1.285726 2.079340 -0.000005 8 1 0 -1.234041 2.163769 0.000043 9 1 0 -2.500752 0.000286 0.000006 10 1 0 -1.234470 -2.163531 -0.000017 11 1 0 1.285259 -2.079621 0.000013 12 7 0 1.309028 -0.000145 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383841 0.000000 3 C 2.398622 1.398784 0.000000 4 C 2.771973 2.423415 1.398760 0.000000 5 C 2.380416 2.771955 2.398612 1.383866 0.000000 6 H 2.041793 3.275080 3.741495 3.275096 2.041779 7 H 1.083239 2.182198 3.408804 3.852391 3.327671 8 H 2.135919 1.083519 2.171228 3.414789 3.855238 9 H 3.383909 2.156596 1.085205 2.156605 3.383925 10 H 3.855255 3.414811 2.171236 1.083519 2.135919 11 H 3.327693 3.852377 3.408777 2.182192 1.083240 12 N 1.352371 2.360501 2.724575 2.360508 1.352341 6 7 8 9 10 6 H 0.000000 7 H 2.325238 0.000000 8 H 4.166110 2.521181 0.000000 9 H 4.826700 4.319708 2.507033 0.000000 10 H 4.166100 4.934911 4.327300 2.507105 0.000000 11 H 2.325262 4.158961 4.934899 4.319710 2.521126 12 N 1.016920 2.079616 3.339120 3.809780 3.339105 11 12 11 H 0.000000 12 N 2.079612 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 0.667077 1.190140 -0.000025 2 6 0 -0.716595 1.211791 0.000015 3 6 0 -1.415547 0.000154 -0.000004 4 6 0 -0.716890 -1.211624 -0.000014 5 6 0 0.666811 -1.190276 0.000018 6 1 0 2.325948 -0.000266 0.000016 7 1 0 1.285745 2.079328 -0.000005 8 1 0 -1.234021 2.163780 0.000043 9 1 0 -2.500752 0.000309 0.000006 10 1 0 -1.234490 -2.163520 -0.000017 11 1 0 1.285240 -2.079633 0.000013 12 7 0 1.309028 -0.000157 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831556 5.6655837 2.8618830 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 215.9891837310 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=27462199. 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 -1.02630 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79011 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65084 -0.64064 -0.57741 -0.57432 -0.50847 Alpha occ. eigenvalues -- -0.47885 Alpha virt. eigenvalues -- -0.25840 -0.22034 -0.12817 -0.07317 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06133 Alpha virt. eigenvalues -- 0.08176 0.09928 0.10519 0.22787 0.25359 Alpha virt. eigenvalues -- 0.31050 0.32158 0.34488 0.36223 0.38381 Alpha virt. eigenvalues -- 0.38783 0.39753 0.40259 0.41020 0.43118 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63204 0.64882 0.70355 0.71890 Alpha virt. eigenvalues -- 0.76126 0.78772 0.86487 0.90184 0.94544 Alpha virt. eigenvalues -- 0.96118 1.01904 1.05306 1.05611 1.17129 Alpha virt. eigenvalues -- 1.17287 1.19577 1.19722 1.22931 1.27448 Alpha virt. eigenvalues -- 1.49187 1.52415 1.55292 1.67951 1.68150 Alpha virt. eigenvalues -- 1.74586 1.75805 1.76372 1.76526 1.77668 Alpha virt. eigenvalues -- 1.81694 1.87604 1.91155 2.06880 2.08228 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 3.03179 3.04326 3.17194 Alpha virt. eigenvalues -- 3.28349 3.32199 3.75443 3.86417 3.94838 Alpha virt. eigenvalues -- 3.98242 4.13670 4.22308 4.57602 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.63690 -10.45806 -10.45805 -10.41808 -10.40823 1 1 C 1S 0.00004 -0.58968 0.79864 -0.00020 0.00439 2 2S 0.00020 -0.02946 0.03917 -0.00012 0.00049 3 2PX 0.00017 -0.00013 0.00035 0.00007 -0.00025 4 2PY -0.00028 0.00070 -0.00083 0.00003 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00029 0.00802 -0.00675 -0.00196 -0.00398 7 3PX -0.00028 -0.00393 -0.00001 0.00059 0.00135 8 3PY -0.00003 -0.00081 -0.00184 0.00080 0.00087 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00009 0.00537 -0.00724 0.00006 0.00033 11 4YY 0.00012 0.00538 -0.00702 0.00001 0.00014 12 4ZZ -0.00002 0.00563 -0.00790 -0.00004 0.00004 13 4XY -0.00002 0.00009 -0.00016 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 -0.00348 0.00469 0.02689 -0.69480 17 2S 0.00009 0.00013 0.00009 0.00081 -0.03482 18 2PX -0.00003 0.00014 -0.00031 0.00013 -0.00023 19 2PY 0.00000 0.00003 -0.00001 0.00030 0.00030 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00038 -0.00444 0.00034 0.00691 0.01053 22 3PX -0.00014 -0.00307 0.00083 0.00033 0.00098 23 3PY 0.00029 0.00001 0.00175 -0.00355 -0.00194 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00008 0.00022 -0.00039 -0.00060 0.00638 26 4YY -0.00004 0.00020 -0.00031 -0.00070 0.00647 27 4ZZ 0.00000 0.00011 -0.00011 -0.00045 0.00670 28 4XY 0.00006 0.00002 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 -0.00040 32 2S -0.00001 -0.00006 -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 0.00044 0.00292 -0.01749 0.00014 37 3PX 0.00024 0.00028 0.00185 -0.00432 0.00006 38 3PY 0.00000 -0.00141 0.00021 0.00000 -0.00221 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00001 0.00002 0.00013 -0.00910 0.00000 41 4YY -0.00001 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 0.00471 0.00346 0.02689 0.70911 47 2S 0.00009 -0.00010 0.00013 0.00081 0.03554 48 2PX -0.00003 -0.00022 -0.00026 0.00013 0.00024 49 2PY 0.00000 0.00003 0.00000 -0.00030 0.00030 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00038 0.00435 -0.00098 0.00691 -0.01088 52 3PX -0.00014 0.00317 -0.00011 0.00033 -0.00104 53 3PY -0.00029 -0.00051 -0.00168 0.00355 -0.00205 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00008 -0.00033 -0.00030 -0.00060 -0.00651 56 4YY -0.00004 -0.00028 -0.00023 -0.00070 -0.00660 57 4ZZ 0.00000 -0.00014 -0.00007 -0.00045 -0.00684 58 4XY -0.00006 0.00001 -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 0.79871 0.58957 -0.00020 -0.00447 62 2S 0.00020 0.03969 0.02876 -0.00012 -0.00050 63 2PX 0.00017 0.00023 0.00029 0.00007 0.00026 64 2PY 0.00028 0.00091 0.00059 -0.00003 0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00029 -0.00965 -0.00409 -0.00196 0.00415 67 3PX -0.00028 0.00375 -0.00117 0.00059 -0.00142 68 3PY 0.00003 -0.00023 0.00200 -0.00080 0.00093 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00009 -0.00726 -0.00534 0.00006 -0.00034 71 4YY 0.00012 -0.00721 -0.00512 0.00001 -0.00014 72 4ZZ -0.00002 -0.00771 -0.00590 -0.00004 -0.00005 73 4XY 0.00002 0.00013 0.00013 -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 0.00032 -0.00001 -0.00010 0.00003 0.00000 77 2S -0.00062 -0.00007 -0.00047 0.00005 0.00000 78 3PX -0.00003 -0.00003 -0.00020 -0.00001 0.00000 79 3PY 0.00000 -0.00023 0.00003 0.00000 -0.00006 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S -0.00003 0.00043 -0.00024 -0.00002 0.00000 82 2S 0.00011 0.00002 0.00215 -0.00008 -0.00020 83 3PX 0.00000 0.00005 0.00001 -0.00003 0.00003 84 3PY 0.00008 -0.00016 0.00015 0.00000 0.00004 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 0.00003 -0.00008 0.00004 0.00033 87 2S -0.00011 -0.00024 -0.00042 0.00072 -0.00066 88 3PX 0.00000 0.00003 0.00004 0.00005 0.00005 89 3PY -0.00002 0.00007 -0.00009 -0.00006 -0.00012 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00001 0.00000 0.00002 -0.00050 0.00000 92 2S 0.00005 0.00010 0.00063 0.00081 0.00001 93 3PX 0.00000 0.00000 -0.00002 -0.00019 0.00000 94 3PY 0.00000 0.00001 0.00000 0.00000 0.00002 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 -0.00005 -0.00007 0.00004 -0.00034 97 2S -0.00011 0.00010 -0.00047 0.00072 0.00066 98 3PX 0.00000 -0.00002 0.00004 0.00005 -0.00006 99 3PY 0.00002 0.00009 0.00007 0.00006 -0.00012 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S -0.00003 -0.00048 -0.00011 -0.00002 0.00000 102 2S 0.00011 0.00061 0.00206 -0.00008 0.00022 103 3PX 0.00000 -0.00005 0.00002 -0.00003 -0.00003 104 3PY -0.00008 -0.00019 -0.00010 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 0.00839 -0.00476 0.04730 0.16285 -0.15319 7 3PX -0.00346 0.02107 -0.01543 -0.01127 0.01657 8 3PY -0.00317 0.05019 -0.00813 0.01523 -0.01538 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00028 -0.00308 0.00608 0.00379 0.00458 11 4YY -0.00009 0.00969 -0.00660 -0.00550 0.00312 12 4ZZ -0.00012 -0.01141 -0.00280 -0.01412 0.00752 13 4XY 0.00003 -0.01033 0.00850 -0.00343 -0.00615 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 0.70865 -0.03029 -0.11185 -0.09132 0.01053 17 2S 0.03570 0.05150 0.21888 0.18050 -0.02297 18 2PX 0.00027 0.03052 -0.00033 0.07217 -0.16592 19 2PY -0.00025 -0.01896 -0.07473 -0.00026 -0.08622 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01735 0.09453 0.12959 0.12691 -0.00094 22 3PX -0.00291 0.02315 -0.00080 -0.00005 -0.02188 23 3PY 0.00519 -0.05004 -0.00219 -0.00746 -0.02310 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00646 0.00433 -0.00201 0.00633 -0.00788 26 4YY -0.00644 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0.00000 0.00000 0.00000 0.00115 Gross orbital populations: 1 1 1 C 1S 1.99174 2 2S 0.73180 3 2PX 0.78622 4 2PY 0.71274 5 2PZ 0.54814 6 3S 0.38606 7 3PX 0.19904 8 3PY 0.11009 9 3PZ 0.34479 10 4XX 0.00155 11 4YY 0.00198 12 4ZZ -0.02558 13 4XY 0.01980 14 4XZ 0.00668 15 4YZ 0.00630 16 2 C 1S 1.99192 17 2S 0.71805 18 2PX 0.75381 19 2PY 0.77757 20 2PZ 0.55021 21 3S 0.53748 22 3PX 0.15721 23 3PY 0.23990 24 3PZ 0.38291 25 4XX 0.00087 26 4YY 0.00227 27 4ZZ -0.02447 28 4XY 0.01058 29 4XZ 0.00403 30 4YZ 0.00312 31 3 C 1S 1.99196 32 2S 0.73011 33 2PX 0.78440 34 2PY 0.76741 35 2PZ 0.49068 36 3S 0.51121 37 3PX 0.23857 38 3PY 0.15093 39 3PZ 0.34588 40 4XX 0.00148 41 4YY 0.00055 42 4ZZ -0.02453 43 4XY 0.01170 44 4XZ 0.00283 45 4YZ 0.00532 46 4 C 1S 1.99192 47 2S 0.71805 48 2PX 0.75380 49 2PY 0.77758 50 2PZ 0.55021 51 3S 0.53748 52 3PX 0.15724 53 3PY 0.23987 54 3PZ 0.38291 55 4XX 0.00087 56 4YY 0.00227 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 0.78619 64 2PY 0.71278 65 2PZ 0.54813 66 3S 0.38606 67 3PX 0.19901 68 3PY 0.11012 69 3PZ 0.34477 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 0.50272 77 2S 0.13005 78 3PX 0.01615 79 3PY 0.00339 80 3PZ 0.00564 81 7 H 1S 0.52516 82 2S 0.25050 83 3PX 0.00368 84 3PY 0.00689 85 3PZ 0.00234 86 8 H 1S 0.52521 87 2S 0.27208 88 3PX 0.00349 89 3PY 0.00737 90 3PZ 0.00234 91 9 H 1S 0.52692 92 2S 0.26959 93 3PX 0.00909 94 3PY 0.00177 95 3PZ 0.00198 96 10 H 1S 0.52521 97 2S 0.27208 98 3PX 0.00349 99 3PY 0.00736 100 3PZ 0.00234 101 11 H 1S 0.52516 102 2S 0.25050 103 3PX 0.00368 104 3PY 0.00690 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 4.712270 0.544359 -0.034409 -0.035856 -0.053546 -0.027775 2 C 0.544359 4.781384 0.514053 -0.018871 -0.035855 0.003910 3 C -0.034409 0.514053 4.757837 0.514071 -0.034410 -0.000052 4 C -0.035856 -0.018871 0.514071 4.781386 0.544337 0.003910 5 C -0.053546 -0.035855 -0.034410 0.544337 4.712270 -0.027776 6 H -0.027775 0.003910 -0.000052 0.003910 -0.027776 0.358385 7 H 0.382043 -0.024922 0.003233 0.000146 0.003085 -0.004808 8 H -0.034469 0.384673 -0.026767 0.003882 0.000292 -0.000105 9 H 0.004484 -0.034063 0.381155 -0.034062 0.004484 0.000013 10 H 0.000292 0.003882 -0.026766 0.384673 -0.034469 -0.000105 11 H 0.003085 0.000146 0.003233 -0.024924 0.382042 -0.004808 12 N 0.360875 -0.013241 -0.042671 -0.013240 0.360890 0.357162 7 8 9 10 11 12 1 C 0.382043 -0.034469 0.004484 0.000292 0.003085 0.360875 2 C -0.024922 0.384673 -0.034063 0.003882 0.000146 -0.013241 3 C 0.003233 -0.026767 0.381155 -0.026766 0.003233 -0.042671 4 C 0.000146 0.003882 -0.034062 0.384673 -0.024924 -0.013240 5 C 0.003085 0.000292 0.004484 -0.034469 0.382042 0.360890 6 H -0.004808 -0.000105 0.000013 -0.000105 -0.004808 0.357162 7 H 0.473718 -0.003081 -0.000107 0.000009 -0.000135 -0.040610 8 H -0.003081 0.487336 -0.004563 -0.000109 0.000009 0.003386 9 H -0.000107 -0.004563 0.496697 -0.004562 -0.000107 -0.000012 10 H 0.000009 -0.000109 -0.004562 0.487336 -0.003081 0.003386 11 H -0.000135 0.000009 -0.000107 -0.003081 0.473717 -0.040609 12 N -0.040610 0.003386 -0.000012 0.003386 -0.040609 6.537151 Mulliken atomic charges: 1 1 C 0.178647 2 C -0.105456 3 C -0.008508 4 C -0.105453 5 C 0.178656 6 H 0.342049 7 H 0.211428 8 H 0.189515 9 H 0.190643 10 H 0.189515 11 H 0.211430 12 N -0.472468 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390076 2 C 0.084059 3 C 0.182136 4 C 0.084062 5 C 0.390086 12 N -0.130419 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 433.1656 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8727 Y= -0.0003 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= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4681 YY= 3.7058 ZZ= -11.1739 XY= -0.0005 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2129 YYY= -0.0017 ZZZ= 0.0000 XYY= 2.8394 XXY= -0.0004 XXZ= 0.0003 XZZ= 1.7584 YZZ= -0.0003 YYZ= 0.0002 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6006 YYYY= -204.3916 ZZZZ= -34.0055 XXXY= -0.0031 XXXZ= 0.0003 YYYX= -0.0014 YYYZ= 0.0006 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -64.6982 XXZZ= -51.4852 YYZZ= -53.7605 XXYZ= 0.0002 YYXZ= -0.0001 ZZXY= -0.0004 N-N= 2.159891837310D+02 E-N=-9.985015848642D+02 KE= 2.461911242073D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.636903 21.955751 2 O -10.458061 15.881354 3 O -10.458050 15.880070 4 O -10.418083 15.880705 5 O -10.408228 15.879624 6 O -10.408214 15.881302 7 O -1.214015 1.925824 8 O -1.026295 1.624801 9 O -0.993213 1.710518 10 O -0.864057 1.613228 11 O -0.859818 1.633167 12 O -0.790108 1.277391 13 O -0.705949 1.536510 14 O -0.699526 1.384849 15 O -0.665892 1.246210 16 O -0.650839 1.253540 17 O -0.640637 1.272481 18 O -0.577415 1.412656 19 O -0.574316 1.435288 20 O -0.508467 1.240219 21 O -0.478854 1.170073 22 V -0.258405 1.578124 23 V -0.220344 1.413754 24 V -0.128168 1.051211 25 V -0.073169 1.755262 26 V -0.059814 1.099614 27 V -0.043431 1.025841 28 V -0.035299 1.469617 29 V -0.004951 1.370036 30 V 0.012021 1.303628 31 V 0.061334 1.531569 32 V 0.081759 1.730469 33 V 0.099278 1.592540 34 V 0.105192 1.609169 35 V 0.227873 1.389468 36 V 0.253594 1.889931 37 V 0.310497 1.989841 38 V 0.321575 2.108605 39 V 0.344878 2.347364 40 V 0.362227 2.141843 41 V 0.383807 1.979098 42 V 0.387831 2.139246 43 V 0.397528 2.044990 44 V 0.402587 2.230880 45 V 0.410204 2.004508 46 V 0.431182 2.384909 47 V 0.457041 2.143270 48 V 0.490037 2.277547 49 V 0.590524 2.572860 50 V 0.605656 2.748905 51 V 0.611279 2.489842 52 V 0.622641 2.474405 53 V 0.632041 2.556508 54 V 0.648819 2.414704 55 V 0.703547 2.649143 56 V 0.718898 2.443787 57 V 0.761258 2.395684 58 V 0.787716 2.633231 59 V 0.864869 2.103442 60 V 0.901841 2.262716 61 V 0.945443 2.190985 62 V 0.961178 2.311362 63 V 1.019040 2.410583 64 V 1.053061 2.375053 65 V 1.056112 2.390350 66 V 1.171288 2.512586 67 V 1.172866 2.514244 68 V 1.195770 2.565224 69 V 1.197215 2.560601 70 V 1.229307 2.504667 71 V 1.274481 2.701043 72 V 1.491869 2.802313 73 V 1.524151 2.923481 74 V 1.552920 3.146924 75 V 1.679509 3.315524 76 V 1.681504 3.307531 77 V 1.745856 3.336631 78 V 1.758049 3.035003 79 V 1.763725 3.217274 80 V 1.765256 3.038517 81 V 1.776684 3.354643 82 V 1.816939 2.999390 83 V 1.876045 3.521746 84 V 1.911547 3.632657 85 V 2.068801 3.530571 86 V 2.082276 3.568480 87 V 2.136260 3.542409 88 V 2.158609 3.273314 89 V 2.164815 3.581233 90 V 2.196052 3.329173 91 V 2.201686 3.534244 92 V 2.208061 3.340166 93 V 2.225342 3.616216 94 V 2.229177 3.865995 95 V 2.264267 4.057172 96 V 2.264839 3.995312 97 V 2.279264 3.955653 98 V 2.361670 3.924922 99 V 2.393809 3.605638 100 V 2.398262 3.621999 101 V 2.453116 3.968630 102 V 2.575830 3.863450 103 V 2.604229 4.211359 104 V 2.617237 4.348597 105 V 2.831657 4.508705 106 V 2.858173 4.520347 107 V 2.908019 5.108311 108 V 3.031078 5.214316 109 V 3.031785 4.841077 110 V 3.043265 4.924661 111 V 3.171937 5.103478 112 V 3.283493 5.580591 113 V 3.321994 5.440660 114 V 3.754433 6.116383 115 V 3.864172 10.122478 116 V 3.948377 10.123466 117 V 3.982415 10.170741 118 V 4.136696 9.764103 119 V 4.223084 9.848914 120 V 4.576021 9.877962 Total kinetic energy from orbitals= 2.461911242073D+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: Title Card Required Storage needed: 43764 in NPA, 58119 in NBO ( 33553616 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) 0.95220 -0.40570 3 C 1 S Ryd( 3S) 0.00159 0.76057 4 C 1 S Ryd( 4S) 0.00008 3.79145 5 C 1 px Val( 2p) 1.07430 -0.26273 6 C 1 px Ryd( 3p) 0.00665 0.53554 7 C 1 py Val( 2p) 0.99143 -0.24981 8 C 1 py Ryd( 3p) 0.00563 0.70082 9 C 1 pz Val( 2p) 0.89275 -0.33293 10 C 1 pz Ryd( 3p) 0.00124 0.38493 11 C 1 dxy Ryd( 3d) 0.00123 2.34517 12 C 1 dxz Ryd( 3d) 0.00068 1.70626 13 C 1 dyz Ryd( 3d) 0.00081 1.69423 14 C 1 dx2y2 Ryd( 3d) 0.00083 2.23913 15 C 1 dz2 Ryd( 3d) 0.00043 2.12808 16 C 2 S Cor( 1S) 1.99912 -10.26444 17 C 2 S Val( 2S) 0.98866 -0.39724 18 C 2 S Ryd( 3S) 0.00068 0.97782 19 C 2 S Ryd( 4S) 0.00002 3.85860 20 C 2 px Val( 2p) 1.08630 -0.25538 21 C 2 px Ryd( 3p) 0.00477 0.60320 22 C 2 py Val( 2p) 1.19949 -0.26452 23 C 2 py Ryd( 3p) 0.00507 0.82213 24 C 2 pz Val( 2p) 0.95415 -0.31078 25 C 2 pz Ryd( 3p) 0.00024 0.42472 26 C 2 dxy Ryd( 3d) 0.00052 2.32710 27 C 2 dxz Ryd( 3d) 0.00040 1.72395 28 C 2 dyz Ryd( 3d) 0.00046 1.69915 29 C 2 dx2y2 Ryd( 3d) 0.00075 2.29266 30 C 2 dz2 Ryd( 3d) 0.00039 2.13835 31 C 3 S Cor( 1S) 1.99913 -10.27365 32 C 3 S Val( 2S) 0.99095 -0.39717 33 C 3 S Ryd( 3S) 0.00058 0.96778 34 C 3 S Ryd( 4S) 0.00003 3.85149 35 C 3 px Val( 2p) 1.22952 -0.26778 36 C 3 px Ryd( 3p) 0.00616 0.92302 37 C 3 py Val( 2p) 1.04570 -0.24041 38 C 3 py Ryd( 3p) 0.00423 0.50531 39 C 3 pz Val( 2p) 0.84324 -0.30727 40 C 3 pz Ryd( 3p) 0.00009 0.42492 41 C 3 dxy Ryd( 3d) 0.00070 2.23429 42 C 3 dxz Ryd( 3d) 0.00049 1.68096 43 C 3 dyz Ryd( 3d) 0.00046 1.72786 44 C 3 dx2y2 Ryd( 3d) 0.00074 2.35891 45 C 3 dz2 Ryd( 3d) 0.00038 2.13868 46 C 4 S Cor( 1S) 1.99912 -10.26444 47 C 4 S Val( 2S) 0.98866 -0.39724 48 C 4 S Ryd( 3S) 0.00068 0.97785 49 C 4 S Ryd( 4S) 0.00002 3.85858 50 C 4 px Val( 2p) 1.08632 -0.25538 51 C 4 px Ryd( 3p) 0.00477 0.60325 52 C 4 py Val( 2p) 1.19947 -0.26452 53 C 4 py Ryd( 3p) 0.00507 0.82207 54 C 4 pz Val( 2p) 0.95416 -0.31078 55 C 4 pz Ryd( 3p) 0.00024 0.42472 56 C 4 dxy Ryd( 3d) 0.00052 2.32712 57 C 4 dxz Ryd( 3d) 0.00040 1.72393 58 C 4 dyz Ryd( 3d) 0.00046 1.69918 59 C 4 dx2y2 Ryd( 3d) 0.00075 2.29263 60 C 4 dz2 Ryd( 3d) 0.00039 2.13835 61 C 5 S Cor( 1S) 1.99918 -10.32287 62 C 5 S Val( 2S) 0.95220 -0.40570 63 C 5 S Ryd( 3S) 0.00159 0.76058 64 C 5 S Ryd( 4S) 0.00008 3.79143 65 C 5 px Val( 2p) 1.07421 -0.26272 66 C 5 px Ryd( 3p) 0.00665 0.53542 67 C 5 py Val( 2p) 0.99153 -0.24982 68 C 5 py Ryd( 3p) 0.00563 0.70093 69 C 5 pz Val( 2p) 0.89273 -0.33293 70 C 5 pz Ryd( 3p) 0.00124 0.38492 71 C 5 dxy Ryd( 3d) 0.00123 2.34510 72 C 5 dxz Ryd( 3d) 0.00068 1.70625 73 C 5 dyz Ryd( 3d) 0.00081 1.69423 74 C 5 dx2y2 Ryd( 3d) 0.00083 2.23919 75 C 5 dz2 Ryd( 3d) 0.00043 2.12807 76 H 6 S Val( 1S) 0.51475 -0.05939 77 H 6 S Ryd( 2S) 0.00143 0.36258 78 H 6 px Ryd( 2p) 0.00062 2.82970 79 H 6 py Ryd( 2p) 0.00013 2.31334 80 H 6 pz Ryd( 2p) 0.00027 2.02720 81 H 7 S Val( 1S) 0.71397 -0.09384 82 H 7 S Ryd( 2S) 0.00053 0.36562 83 H 7 px Ryd( 2p) 0.00015 2.46350 84 H 7 py Ryd( 2p) 0.00034 2.67538 85 H 7 pz Ryd( 2p) 0.00008 2.02041 86 H 8 S Val( 1S) 0.70179 -0.06342 87 H 8 S Ryd( 2S) 0.00048 0.39263 88 H 8 px Ryd( 2p) 0.00014 2.45236 89 H 8 py Ryd( 2p) 0.00033 2.72987 90 H 8 pz Ryd( 2p) 0.00008 2.04666 91 H 9 S Val( 1S) 0.70718 -0.06361 92 H 9 S Ryd( 2S) 0.00057 0.39412 93 H 9 px Ryd( 2p) 0.00044 2.84069 94 H 9 py Ryd( 2p) 0.00005 2.34666 95 H 9 pz Ryd( 2p) 0.00006 2.04419 96 H 10 S Val( 1S) 0.70179 -0.06342 97 H 10 S Ryd( 2S) 0.00048 0.39262 98 H 10 px Ryd( 2p) 0.00014 2.45244 99 H 10 py Ryd( 2p) 0.00033 2.72979 100 H 10 pz Ryd( 2p) 0.00008 2.04666 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 2.46338 104 H 11 py Ryd( 2p) 0.00034 2.67551 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 1.20569 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 0.07098 1.99918 3.91068 0.01916 5.92902 C 2 -0.24103 1.99912 4.22860 0.01331 6.24103 C 3 -0.12241 1.99913 4.10941 0.01386 6.12241 C 4 -0.24104 1.99912 4.22860 0.01331 6.24104 C 5 0.07100 1.99918 3.91066 0.01916 5.92900 H 6 0.48279 0.00000 0.51475 0.00246 0.51721 H 7 0.28493 0.00000 0.71397 0.00110 0.71507 H 8 0.29718 0.00000 0.70179 0.00103 0.70282 H 9 0.29170 0.00000 0.70718 0.00113 0.70830 H 10 0.29718 0.00000 0.70179 0.00103 0.70282 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( 0.95)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( 0.51) H 7 1S( 0.71) H 8 1S( 0.70) H 9 1S( 0.71) H 10 1S( 0.70) H 11 1S( 0.71) N 12 [core]2S( 1.25)2p( 4.22)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 39.15208 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 39.52441 2.47559 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 39.52441 2.47559 6 13 0 2 2 3 0.47 7(1) 1.60 40.47144 1.52856 6 14 0 1 1 3 0.41 8(2) 1.60 40.47144 1.52856 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 40.77807 1.22193 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 40.77807 1.22193 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 28.78295 ( 95.943% of 30) ================== ============================ Total Lewis 40.77807 ( 97.091% of 42) ----------------------------------------------------- Valence non-Lewis 1.16119 ( 2.765% of 42) Rydberg non-Lewis 0.06074 ( 0.145% of 42) ================== ============================ Total non-Lewis 1.22193 ( 2.909% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98297) BD ( 1) C 1 - C 2 ( 50.42%) 0.7100* 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 0.0142 0.0331 0.0000 0.0000 0.0053 0.0000 0.0000 0.0168 -0.0095 ( 49.58%) 0.7042* C 2 s( 33.47%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5784 -0.0119 -0.0002 0.8145 0.0194 -0.0009 0.0320 0.0000 0.0000 -0.0047 0.0000 0.0000 0.0179 -0.0119 2. (1.98154) BD ( 1) C 1 - H 7 ( 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 0.4694 -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 7 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 0.4042 0.0563 -0.7417 -0.0277 0.0000 0.0000 -0.0251 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 4. (1.82444) BD ( 2) C 1 - N 12 ( 28.55%) 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 ( 71.45%) 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 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 -0.4185 -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 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 6. (1.54874) 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 0.0100 0.0000 0.0000 7. (1.97822) BD ( 1) C 2 - H 8 ( 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 -0.3987 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 8 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 0.3934 -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 4 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 9. (1.98141) BD ( 1) C 3 - H 9 ( 64.64%) 0.8040* C 3 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 9 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 0.0007 -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 -0.0140 -0.0331 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0168 -0.0095 11. (1.61440) 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 10 ( 64.83%) 0.8052* C 4 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) 0.0003 -0.5636 -0.0138 0.0005 0.3989 -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 10 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 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 -0.4693 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 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 0.4043 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 15. (1.98630) BD ( 1) H 6 - N 12 ( 25.41%) 0.5041* H 6 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. (1.99918) 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. (0.00574) RY*( 1) C 1 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 23. (0.00295) RY*( 2) C 1 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 0.4967 -0.4764 0.0000 0.0000 24. (0.00270) RY*( 3) C 1 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 -0.0001 -0.1246 -0.0001 0.0001 -0.0562 0.0440 25. (0.00044) RY*( 4) C 1 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 26. (0.00036) RY*( 5) C 1 s( 0.00%)p 1.00( 37.86%)d 1.64( 62.14%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 0.6153 0.0000 -0.7785 0.1240 0.0000 0.0000 27. (0.00020) RY*( 6) C 1 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 -0.8596 -0.0665 28. (0.00007) RY*( 7) C 1 s( 79.28%)p 0.02( 1.30%)d 0.24( 19.42%) 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( 9.67%)d 9.34( 90.33%) 31. (0.00001) RY*(10) C 1 s( 5.05%)p 0.12( 0.60%)d18.67( 94.35%) 32. (0.00470) RY*( 1) C 2 s( 0.82%)p99.99( 93.00%)d 7.56( 6.18%) 0.0000 -0.0121 0.0895 0.0030 -0.0091 -0.5676 0.0329 0.7789 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%)d10.35( 0.77%) 0.0000 -0.0020 0.0203 -0.0180 -0.0387 0.8040 -0.0137 0.5860 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 0.0329 0.0000 -0.8029 -0.5952 -0.0001 0.0000 35. (0.00023) RY*( 4) C 2 s( 86.07%)p 0.00( 0.27%)d 0.16( 13.67%) 0.0000 0.0025 0.9252 0.0688 0.0216 -0.0231 -0.0134 -0.0385 0.0000 0.0002 -0.0445 0.0001 0.0000 -0.3670 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 -0.9222 0.0000 -0.2539 0.2916 -0.0001 0.0001 37. (0.00007) RY*( 6) C 2 s( 12.03%)p 0.14( 1.66%)d 7.18( 86.31%) 38. (0.00004) RY*( 7) C 2 s( 36.10%)p 0.03( 1.20%)d 1.74( 62.70%) 39. (0.00000) 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 9.07( 85.79%) 41. (0.00001) RY*(10) C 2 s( 55.48%)p 0.00( 0.05%)d 0.80( 44.47%) 42. (0.00524) RY*( 1) C 3 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 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 0.0081 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 0.0931 0.0228 0.0434 0.0000 0.0000 0.0000 -0.0001 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( 78.72%)d 0.27( 21.28%) 48. (0.00005) RY*( 7) C 3 s( 55.87%)p 0.02( 1.03%)d 0.77( 43.10%) 49. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 21.31%)d 3.69( 78.69%) 50. (0.00001) RY*( 9) C 3 s( 30.07%)p 0.21( 6.18%)d 2.12( 63.75%) 51. (0.00001) RY*(10) C 3 s( 21.12%)p 0.04( 0.91%)d 3.69( 77.98%) 52. (0.00470) RY*( 1) C 4 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 53. (0.00237) RY*( 2) C 4 s( 0.07%)p99.99( 99.16%)d10.33( 0.77%) 0.0000 -0.0020 0.0204 -0.0180 -0.0387 0.8039 0.0137 -0.5862 0.0000 0.0000 -0.0491 0.0000 0.0000 -0.0722 -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 0.0809 0.0000 0.8277 -0.5552 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 0.0385 0.0000 -0.0002 0.0447 -0.0001 0.0000 -0.3669 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 0.9193 0.0000 0.1533 0.3626 -0.0001 0.0000 57. (0.00007) RY*( 6) C 4 s( 12.03%)p 0.14( 1.66%)d 7.18( 86.31%) 58. (0.00004) RY*( 7) C 4 s( 36.09%)p 0.03( 1.20%)d 1.74( 62.70%) 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( 9.46%)p 0.50( 4.76%)d 9.07( 85.78%) 61. (0.00001) RY*(10) C 4 s( 55.48%)p 0.00( 0.05%)d 0.80( 44.47%) 62. (0.00574) RY*( 1) C 5 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 63. (0.00270) RY*( 2) C 5 s( 0.88%)p99.99( 97.05%)d 2.33( 2.06%) 0.0000 0.0152 0.0919 -0.0129 0.0440 -0.6334 0.0408 -0.7521 0.0000 -0.0001 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 0.4985 0.4779 0.0000 0.0000 65. (0.00044) RY*( 4) C 5 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 0.1592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 -0.6171 0.0000 0.7773 0.1229 -0.0001 0.0000 67. (0.00020) RY*( 6) C 5 s( 9.11%)p 0.17( 1.53%)d 9.81( 89.36%) 0.0000 -0.0014 0.2761 0.1219 -0.0252 0.0930 -0.0186 0.0754 0.0000 0.0000 0.3881 -0.0001 0.0000 -0.8594 -0.0665 68. (0.00007) RY*( 7) C 5 s( 79.27%)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%)d18.66( 94.35%) 72. (0.00145) RY*( 1) H 6 s(100.00%)p 0.00( 0.00%) 0.0066 1.0000 0.0058 0.0000 0.0000 73. (0.00027) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 74. (0.00013) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 1.0000 0.0000 75. (0.00001) RY*( 4) H 6 s( 0.12%)p99.99( 99.88%) 76. (0.00053) RY*( 1) H 7 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 0.0251 0.0681 0.0000 77. (0.00008) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 78. (0.00003) RY*( 3) H 7 s( 0.06%)p99.99( 99.94%) 79. (0.00001) RY*( 4) H 7 s( 0.53%)p99.99( 99.47%) 80. (0.00048) RY*( 1) H 8 s( 99.93%)p 0.00( 0.07%) -0.0011 0.9996 -0.0266 0.0062 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. (0.00058) RY*( 1) H 9 s( 99.90%)p 0.00( 0.10%) -0.0010 0.9995 -0.0311 0.0000 0.0000 85. (0.00006) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 87. (0.00001) RY*( 4) H 9 s( 0.16%)p99.99( 99.84%) 88. (0.00048) RY*( 1) H 10 s( 99.93%)p 0.00( 0.07%) -0.0011 0.9996 -0.0266 -0.0063 0.0000 89. (0.00008) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 90. (0.00005) RY*( 3) H 10 s( 0.05%)p99.99( 99.95%) 91. (0.00001) RY*( 4) H 10 s( 0.08%)p99.99( 99.92%) 92. (0.00053) RY*( 1) H 11 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 0.0250 -0.0682 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 -0.0001 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 0.0718 0.0000 -0.0319 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 0.0001 -0.0079 0.9100 0.0000 -0.4070 -0.0787 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 0.0001 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. (0.01345) BD*( 1) C 1 - C 2 ( 49.58%) 0.7042* 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 -0.0142 -0.0331 0.0000 0.0000 -0.0053 0.0000 0.0000 -0.0168 0.0095 ( 50.42%) -0.7100* C 2 s( 33.47%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 -0.5784 0.0119 0.0002 -0.8145 -0.0194 0.0009 -0.0320 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0179 0.0119 107. (0.00961) BD*( 1) C 1 - H 7 ( 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 -0.4694 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 7 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 0.4042 0.0563 -0.7417 -0.0277 0.0000 0.0000 -0.0251 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 109. (0.51975) BD*( 2) C 1 - N 12 ( 71.45%) 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 ( 28.55%) -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 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 0.4185 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 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 111. (0.24960) 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 -0.0100 0.0000 0.0000 112. (0.00994) BD*( 1) C 2 - H 8 ( 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 0.3987 -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 8 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 0.3934 -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 4 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 114. (0.01065) BD*( 1) C 3 - H 9 ( 35.36%) 0.5947* C 3 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 9 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%) 0.7100* 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 0.0007 -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 -0.0140 -0.0331 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0168 -0.0095 116. (0.23352) 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 10 ( 35.17%) 0.5930* C 4 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) -0.0003 0.5636 0.0138 -0.0005 -0.3989 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 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 0.0116 0.0208 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 0.4693 -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 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 0.4043 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 120. (0.01424) BD*( 1) H 6 - N 12 ( 74.59%) 0.8637* H 6 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 90.0 179.1 90.0 176.6 2.5 90.0 2.1 3.0 3. BD ( 1) C 1 - N 12 90.0 298.3 90.0 300.9 2.6 90.0 115.7 2.6 4. BD ( 2) C 1 - N 12 90.0 298.3 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 240.0 90.0 236.3 3.7 90.0 63.3 3.3 6. BD ( 2) C 2 - C 3 90.0 240.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 300.0 90.0 296.7 3.3 90.0 123.7 3.7 10. BD ( 1) C 4 - C 5 90.0 0.9 90.0 357.9 3.0 90.0 183.4 2.5 11. BD ( 2) C 4 - C 5 90.0 0.9 0.0 0.0 90.0 0.0 0.0 90.0 14. BD ( 1) C 5 - N 12 90.0 61.6 90.0 59.1 2.6 90.0 244.3 2.6 109. BD*( 2) C 1 - N 12 90.0 298.3 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 240.0 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 0.9 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 0.66 2.36 0.035 1. BD ( 1) C 1 - C 2 / 97. RY*( 2) N 12 1.06 1.94 0.041 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - H 7 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 8 1.02 1.24 0.032 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.01 1.24 0.045 1. BD ( 1) C 1 - C 2 /120. BD*( 1) H 6 - N 12 2.65 1.17 0.050 2. BD ( 1) C 1 - H 7 / 32. RY*( 1) C 2 1.30 1.82 0.044 2. BD ( 1) C 1 - H 7 / 96. RY*( 1) N 12 0.96 2.18 0.041 2. BD ( 1) C 1 - H 7 /106. BD*( 1) C 1 - C 2 1.18 1.12 0.032 2. BD ( 1) C 1 - H 7 /110. BD*( 1) C 2 - C 3 3.31 1.12 0.054 2. BD ( 1) C 1 - H 7 /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 0.97 1.51 0.034 3. BD ( 1) C 1 - N 12 /106. BD*( 1) C 1 - C 2 0.89 1.43 0.032 3. BD ( 1) C 1 - N 12 /112. BD*( 1) C 2 - H 8 1.47 1.38 0.040 3. BD ( 1) C 1 - N 12 /118. BD*( 1) C 5 - H 11 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 6 - 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 20.54 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 7 2.49 1.19 0.049 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 8 1.21 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 9 0.95 1.21 0.030 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 10 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 8 / 22. RY*( 1) C 1 1.00 1.67 0.037 7. BD ( 1) C 2 - H 8 / 42. RY*( 1) C 3 1.17 1.80 0.041 7. BD ( 1) C 2 - H 8 /106. BD*( 1) C 1 - C 2 0.87 1.09 0.027 7. BD ( 1) C 2 - H 8 /108. BD*( 1) C 1 - N 12 4.91 0.99 0.062 7. BD ( 1) C 2 - H 8 /110. BD*( 1) C 2 - C 3 0.97 1.08 0.029 7. BD ( 1) C 2 - H 8 /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 8 2.18 1.21 0.046 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 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 10 1.21 1.21 0.034 8. BD ( 1) C 3 - C 4 /118. BD*( 1) C 5 - H 11 2.49 1.19 0.049 9. BD ( 1) C 3 - H 9 / 32. RY*( 1) C 2 1.09 1.79 0.039 9. BD ( 1) C 3 - H 9 / 52. RY*( 1) C 4 1.09 1.79 0.039 9. BD ( 1) C 3 - H 9 /106. BD*( 1) C 1 - C 2 3.73 1.09 0.057 9. BD ( 1) C 3 - H 9 /110. BD*( 1) C 2 - C 3 0.75 1.08 0.026 9. BD ( 1) C 3 - H 9 /113. BD*( 1) C 3 - C 4 0.75 1.08 0.026 9. BD ( 1) C 3 - H 9 /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 0.66 2.36 0.035 10. BD ( 1) C 4 - C 5 / 97. RY*( 2) N 12 1.06 1.94 0.041 10. BD ( 1) C 4 - C 5 /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 9 2.01 1.24 0.045 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 1.02 1.24 0.032 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - H 11 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 6 - N 12 2.65 1.17 0.050 11. BD ( 2) C 4 - C 5 / 47. RY*( 6) C 3 1.11 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 15.42 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 10 / 42. RY*( 1) C 3 1.17 1.80 0.041 12. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.00 1.67 0.037 12. BD ( 1) C 4 - H 10 /110. BD*( 1) C 2 - C 3 3.46 1.08 0.055 12. BD ( 1) C 4 - H 10 /113. BD*( 1) C 3 - C 4 0.97 1.08 0.029 12. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.86 1.09 0.027 12. BD ( 1) C 4 - H 10 /119. BD*( 1) C 5 - N 12 4.91 0.99 0.062 13. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 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 /108. BD*( 1) C 1 - N 12 5.21 1.02 0.065 13. BD ( 1) C 5 - H 11 /113. BD*( 1) C 3 - C 4 3.31 1.12 0.054 13. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 1.18 1.12 0.032 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 0.97 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 7 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 0.89 1.43 0.032 14. BD ( 1) C 5 - N 12 /117. BD*( 1) C 4 - H 10 1.46 1.38 0.040 14. BD ( 1) C 5 - N 12 /120. BD*( 1) H 6 - N 12 0.74 1.31 0.028 15. BD ( 1) H 6 - N 12 / 22. RY*( 1) C 1 1.25 1.85 0.043 15. BD ( 1) H 6 - N 12 / 62. RY*( 1) C 5 1.25 1.85 0.043 15. BD ( 1) H 6 - N 12 /106. BD*( 1) C 1 - C 2 2.95 1.26 0.054 15. BD ( 1) H 6 - 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 / 76. RY*( 1) H 7 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 8 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 6 - 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 / 80. RY*( 1) H 8 0.56 10.65 0.069 17. CR ( 1) C 2 /107. BD*( 1) C 1 - H 7 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 9 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 / 84. RY*( 1) H 9 0.55 10.66 0.069 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.63 10.64 0.074 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 8 0.60 10.58 0.072 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.63 10.64 0.074 18. CR ( 1) C 3 /117. BD*( 1) C 4 - H 10 0.61 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 / 88. RY*( 1) H 10 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 9 0.54 10.57 0.067 19. CR ( 1) C 4 /118. BD*( 1) C 5 - H 11 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 / 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 /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 10 0.52 10.63 0.067 20. CR ( 1) C 5 /120. BD*( 1) H 6 - 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 50.26 0.08 0.090 109. BD*( 2) C 1 - N 12 /116. BD*( 2) C 4 - C 5 31.25 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 -0.92650 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 7 1.98154 -0.75115 119(v),110(v),32(v),106(g) 96(v) 3. BD ( 1) C 1 - N 12 1.98861 -1.06559 119(g),62(v),112(v),33(v) 118(v),63(v),106(g),120(g) 4. BD ( 2) C 1 - N 12 1.82444 -0.56811 116(v),111(v),64(v),36(v) 5. BD ( 1) C 2 - C 3 1.98249 -0.90377 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 1.54874 -0.44891 109(v),116(v),26(v),56(v) 7. BD ( 1) C 2 - H 8 1.97822 -0.71855 108(v),113(v),42(v),22(v) 110(g),106(g) 8. BD ( 1) C 3 - C 4 1.98249 -0.90379 118(v),112(v),115(g),63(v) 110(g),117(g),33(v),32(v) 114(g) 9. BD ( 1) C 3 - H 9 1.98141 -0.71806 115(v),106(v),32(v),52(v) 113(g),110(g) 10. BD ( 1) C 4 - C 5 1.98297 -0.92648 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 1.61440 -0.46666 111(v),109(v),99(v),116(g) 47(v) 12. BD ( 1) C 4 - H 10 1.97822 -0.71855 119(v),110(v),42(v),62(v) 113(g),115(g) 13. BD ( 1) C 5 - H 11 1.98154 -0.75115 108(v),113(v),52(v),115(g) 96(v) 14. BD ( 1) C 5 - N 12 1.98861 -1.06562 108(g),22(v),117(v),53(v) 107(v),24(v),115(g),120(g) 15. BD ( 1) H 6 - N 12 1.98630 -0.89229 115(v),106(v),62(v),22(v) 16. CR ( 1) C 1 1.99918 -10.32332 33(v),119(v),120(v),110(v) 106(g),97(v),76(v),112(v) 17. CR ( 1) C 2 1.99913 -10.26482 43(v),24(v),22(v),107(v) 113(v),80(v),114(v),108(v) 18. CR ( 1) C 3 1.99914 -10.27397 53(v),33(v),106(v),115(v) 117(v),112(v),84(v) 19. CR ( 1) C 4 1.99913 -10.26482 43(v),63(v),62(v),118(v) 110(v),88(v),114(v),119(v) 20. CR ( 1) C 5 1.99918 -10.32333 53(v),108(v),120(v),113(v) 115(g),97(v),92(v),117(v) 21. CR ( 1) N 12 1.99937 -14.46220 63(v),24(v) 22. RY*( 1) C 1 0.00574 0.95546 23. RY*( 2) C 1 0.00295 1.00696 24. RY*( 3) C 1 0.00270 0.44757 25. RY*( 4) C 1 0.00044 0.92553 26. RY*( 5) C 1 0.00036 1.19575 27. RY*( 6) C 1 0.00020 2.04848 28. RY*( 7) C 1 0.00007 3.61293 29. RY*( 8) C 1 0.00002 2.35170 30. RY*( 9) C 1 0.00000 1.57810 31. RY*( 10) C 1 0.00001 2.12841 32. RY*( 1) C 2 0.00470 1.06704 33. RY*( 2) C 2 0.00237 0.51525 34. RY*( 3) C 2 0.00036 1.73023 35. RY*( 4) C 2 0.00023 1.06873 36. RY*( 5) C 2 0.00019 0.58186 37. RY*( 6) C 2 0.00007 2.11820 38. RY*( 7) C 2 0.00004 2.91468 39. RY*( 8) C 2 0.00000 1.53581 40. RY*( 9) C 2 0.00001 2.30967 41. RY*( 10) C 2 0.00001 3.00722 42. RY*( 1) C 3 0.00524 1.08102 43. RY*( 2) C 3 0.00270 0.51746 44. RY*( 3) C 3 0.00055 1.72729 45. RY*( 4) C 3 0.00015 0.92235 46. RY*( 5) C 3 0.00010 2.20842 47. RY*( 6) C 3 0.00010 0.65448 48. RY*( 7) C 3 0.00005 3.28308 49. RY*( 8) C 3 0.00000 1.45122 50. RY*( 9) C 3 0.00001 2.51654 51. RY*( 10) C 3 0.00001 2.43251 52. RY*( 1) C 4 0.00470 1.06704 53. RY*( 2) C 4 0.00237 0.51525 54. RY*( 3) C 4 0.00036 1.72438 55. RY*( 4) C 4 0.00023 1.06870 56. RY*( 5) C 4 0.00020 0.58754 57. RY*( 6) C 4 0.00007 2.11833 58. RY*( 7) C 4 0.00004 2.91458 59. RY*( 8) C 4 0.00000 1.53582 60. RY*( 9) C 4 0.00001 2.30970 61. RY*( 10) C 4 0.00001 3.00719 62. RY*( 1) C 5 0.00574 0.95545 63. RY*( 2) C 5 0.00270 0.44756 64. RY*( 3) C 5 0.00186 1.01618 65. RY*( 4) C 5 0.00044 0.92559 66. RY*( 5) C 5 0.00038 1.19209 67. RY*( 6) C 5 0.00020 2.04844 68. RY*( 7) C 5 0.00007 3.61291 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 2.12839 72. RY*( 1) H 6 0.00145 0.36028 73. RY*( 2) H 6 0.00027 2.02720 74. RY*( 3) H 6 0.00013 2.31334 75. RY*( 4) H 6 0.00001 2.81652 76. RY*( 1) H 7 0.00053 0.36216 77. RY*( 2) H 7 0.00008 2.02041 78. RY*( 3) H 7 0.00003 2.43342 79. RY*( 4) H 7 0.00001 2.70224 80. RY*( 1) H 8 0.00048 0.38901 81. RY*( 2) H 8 0.00008 2.04666 82. RY*( 3) H 8 0.00005 2.33963 83. RY*( 4) H 8 0.00001 2.83979 84. RY*( 1) H 9 0.00058 0.38830 85. RY*( 2) H 9 0.00006 2.04419 86. RY*( 3) H 9 0.00005 2.34666 87. RY*( 4) H 9 0.00001 2.83992 88. RY*( 1) H 10 0.00048 0.38901 89. RY*( 2) H 10 0.00008 2.04666 90. RY*( 3) H 10 0.00005 2.33962 91. RY*( 4) H 10 0.00001 2.83979 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 2.43341 95. RY*( 4) H 11 0.00001 2.70225 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 1.70249 99. RY*( 4) N 12 0.00061 0.70223 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 0.01345 0.36729 107. BD*( 1) C 1 - H 7 0.00961 0.28659 108. BD*( 1) C 1 - N 12 0.01982 0.26865 109. BD*( 2) C 1 - N 12 0.51975 -0.24687 111(v),116(v),23(g),99(g) 36(v),98(g) 110. BD*( 1) C 2 - C 3 0.01389 0.36481 111. BD*( 2) C 2 - C 3 0.24960 -0.16847 116(v),109(v),47(g),36(g) 112. BD*( 1) C 2 - H 8 0.00994 0.30953 113. BD*( 1) C 3 - C 4 0.01389 0.36485 114. BD*( 1) C 3 - H 9 0.01065 0.31018 115. BD*( 1) C 4 - C 5 0.01345 0.36725 116. BD*( 2) C 4 - C 5 0.23352 -0.17793 111(v),109(v),56(g),66(g) 117. BD*( 1) C 4 - H 10 0.00994 0.30953 118. BD*( 1) C 5 - H 11 0.00961 0.28658 119. BD*( 1) C 5 - N 12 0.01982 0.26869 120. BD*( 1) H 6 - N 12 0.01424 0.24491 ------------------------------- Total Lewis 40.77807 ( 97.0906%) Valence non-Lewis 1.16119 ( 2.7647%) Rydberg non-Lewis 0.06074 ( 0.1446%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1|UNPC-CHWS-266|SP|RB3LYP|6-31G(d,p)|C5H6N1(1+)|ALF10|26-Feb-2013|0| |# rb3lyp/6-31g(d,p) scrf=check pop=(nbo,full) geom=connectivity||Titl e Card Required||1,1|C,0,0.667066,1.190146,-0.000025|C,0,-0.716606,1.2 11784,0.000015|C,0,-1.415547,0.000141,-0.000004|C,0,-0.716879,-1.21163 1,-0.000014|C,0,0.666822,-1.19027,0.000018|H,0,2.325948,-0.000244,0.00 0016|H,0,1.285726,2.07934,-0.000005|H,0,-1.234041,2.163769,0.000043|H, 0,-2.500752,0.000286,0.000006|H,0,-1.23447,-2.163531,-0.000017|H,0,1.2 85259,-2.079621,0.000013|N,0,1.309028,-0.000145,0.||Version=EM64W-G09R evC.01|State=1-A|HF=-248.668074|RMSD=2.680e-009|Dipole=0.736788,-0.000 0974,0.000019|Quadrupole=5.5523496,2.7551657,-8.3075153,-0.0003652,0.0 000256,0.000052|PG=C01 [X(C5H6N1)]||@ AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 11:44:58 2013.