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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 25-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Inorganic\Pyridinium\Pyridinium_MOs.chk --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; -------------- Pyridinium_MOs -------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: 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 -1.28531 -2.07959 0. H 1.23442 -2.16356 -0.00001 H 2.50075 0.00023 0. H 1.23409 2.16374 0.00001 H -1.28568 2.07937 -0.00001 H -2.32595 -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 -1.190255 -0.000003 2 6 0 0.716849 -1.211648 -0.000005 3 6 0 1.415548 0.000108 0.000006 4 6 0 0.716634 1.211768 0.000003 5 6 0 -0.667037 1.190162 -0.000015 6 1 0 -1.285309 -2.079591 -0.000002 7 1 0 1.234418 -2.163561 -0.000008 8 1 0 2.500752 0.000227 0.000002 9 1 0 1.234091 2.163742 0.000008 10 1 0 -1.285676 2.079371 -0.000007 11 1 0 -2.325948 -0.000190 0.000017 12 7 0 -1.309028 -0.000114 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383865 0.000000 3 C 2.398613 1.398761 0.000000 4 C 2.771956 2.423416 1.398785 0.000000 5 C 2.380417 2.771973 2.398622 1.383840 0.000000 6 H 1.083241 2.182192 3.408779 3.852379 3.327694 7 H 2.135918 1.083520 2.171237 3.414812 3.855254 8 H 3.383925 2.156606 1.085204 2.156596 3.383908 9 H 3.855239 3.414791 2.171229 1.083520 2.135918 10 H 3.327672 3.852391 3.408804 2.182197 1.083239 11 H 2.041779 3.275095 3.741496 3.275080 2.041793 12 N 1.352342 2.360507 2.724576 2.360502 1.352372 6 7 8 9 10 6 H 0.000000 7 H 2.521126 0.000000 8 H 4.319711 2.507106 0.000000 9 H 4.934901 4.327303 2.507035 0.000000 10 H 4.158962 4.934911 4.319708 2.521180 0.000000 11 H 2.325261 4.166099 4.826700 4.166110 2.325239 12 N 2.079612 3.339105 3.809780 3.339121 2.079616 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 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 -0.666850 -1.190255 -0.000003 2 6 0 0.716849 -1.211649 -0.000005 3 6 0 1.415548 0.000108 0.000006 4 6 0 0.716635 1.211768 0.000003 5 6 0 -0.667037 1.190162 -0.000015 6 1 0 -1.285309 -2.079591 -0.000002 7 1 0 1.234418 -2.163561 -0.000008 8 1 0 2.500752 0.000227 0.000002 9 1 0 1.234091 2.163741 0.000008 10 1 0 -1.285676 2.079371 -0.000007 11 1 0 -2.325948 -0.000189 0.000017 12 7 0 -1.309028 -0.000114 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831512 5.6655840 2.8618820 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 215.9891470994 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) = -248.668073956 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 1.19721 1.22931 1.27448 Alpha virt. eigenvalues -- 1.49187 1.52415 1.55292 1.67951 1.68150 Alpha virt. eigenvalues -- 1.74586 1.75805 1.76372 1.76526 1.77668 Alpha virt. eigenvalues -- 1.81694 1.87604 1.91155 2.06880 2.08227 Alpha virt. eigenvalues -- 2.13626 2.15861 2.16481 2.19605 2.20169 Alpha virt. eigenvalues -- 2.20806 2.22534 2.22918 2.26427 2.26484 Alpha virt. eigenvalues -- 2.27926 2.36167 2.39381 2.39826 2.45312 Alpha virt. eigenvalues -- 2.57583 2.60423 2.61724 2.83166 2.85817 Alpha virt. eigenvalues -- 2.90802 3.03108 3.03178 3.04326 3.17194 Alpha virt. eigenvalues -- 3.28349 3.32199 3.75443 3.86417 3.94838 Alpha virt. eigenvalues -- 3.98241 4.13670 4.22308 4.57602 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.63690 -10.45806 -10.45805 -10.41808 -10.40823 1 1 C 1S 0.00004 0.79665 0.59236 -0.00020 -0.00448 2 2S 0.00020 0.03959 0.02889 -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 -0.00964 -0.00412 -0.00196 0.00416 7 3PX 0.00028 -0.00376 0.00115 -0.00059 0.00143 8 3PY 0.00003 -0.00024 0.00200 -0.00080 0.00094 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00009 -0.00725 -0.00536 0.00006 -0.00034 11 4YY 0.00012 -0.00719 -0.00515 0.00001 -0.00014 12 4ZZ -0.00002 -0.00769 -0.00592 -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 0.00470 0.00348 0.02689 0.71026 17 2S 0.00009 -0.00010 0.00012 0.00081 0.03560 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 -0.00097 0.00691 -0.01091 22 3PX 0.00014 -0.00317 0.00010 -0.00033 0.00105 23 3PY -0.00029 -0.00051 -0.00168 0.00355 -0.00206 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00008 -0.00033 -0.00031 -0.00060 -0.00652 26 4YY -0.00004 -0.00028 -0.00023 -0.00070 -0.00661 27 4ZZ 0.00000 -0.00014 -0.00007 -0.00045 -0.00685 28 4XY 0.00006 -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 -0.00046 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 0.00016 37 3PX -0.00024 -0.00027 -0.00186 0.00432 -0.00007 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 -0.00350 0.00468 0.02689 -0.69363 47 2S 0.00009 0.00013 0.00009 0.00081 -0.03476 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 0.00033 0.00691 0.01050 52 3PX 0.00014 0.00307 -0.00082 -0.00033 -0.00098 53 3PY 0.00029 0.00000 0.00175 -0.00355 -0.00193 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00008 0.00022 -0.00039 -0.00060 0.00637 56 4YY -0.00004 0.00020 -0.00031 -0.00070 0.00646 57 4ZZ 0.00000 0.00011 -0.00011 -0.00045 0.00669 58 4XY -0.00006 -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 -0.59246 0.79657 -0.00020 0.00438 62 2S 0.00020 -0.02960 0.03907 -0.00012 0.00048 63 2PX -0.00017 0.00013 -0.00034 -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 0.00804 -0.00672 -0.00196 -0.00396 67 3PX 0.00028 0.00393 0.00002 -0.00059 -0.00135 68 3PY -0.00003 -0.00080 -0.00185 0.00080 0.00086 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00009 0.00539 -0.00722 0.00006 0.00033 71 4YY 0.00012 0.00541 -0.00700 0.00001 0.00014 72 4ZZ -0.00002 0.00566 -0.00789 -0.00004 0.00004 73 4XY 0.00002 -0.00009 0.00016 -0.00002 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00003 -0.00048 -0.00011 -0.00002 0.00000 77 2S 0.00011 0.00061 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 0.00023 -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 -0.00007 112 3PX -0.00022 -0.00031 -0.00210 0.00062 -0.00003 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 O O O O O Eigenvalues -- -10.40821 -1.21401 -1.02630 -0.99321 -0.86406 1 1 C 1S -0.00434 -0.08478 -0.02867 0.12908 0.08478 2 2S -0.00066 0.16818 0.05601 -0.26511 -0.17801 3 2PX -0.00029 -0.03446 0.10840 -0.02219 -0.08848 4 2PY 0.00002 0.10230 -0.02391 -0.02752 0.03072 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00830 -0.00475 0.04729 -0.16285 -0.15323 7 3PX 0.00343 -0.02106 0.01543 -0.01128 -0.01655 8 3PY 0.00315 -0.05020 0.00814 0.01523 0.01538 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00027 -0.00308 0.00608 -0.00379 0.00459 11 4YY -0.00008 0.00968 -0.00659 0.00550 0.00311 12 4ZZ -0.00012 -0.01141 -0.00280 0.01412 0.00752 13 4XY 0.00003 -0.01034 0.00851 0.00343 -0.00614 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 0.69316 -0.03029 -0.11185 0.09133 0.01046 17 2S 0.03493 0.05150 0.21888 -0.18050 -0.02282 18 2PX -0.00026 -0.03052 0.00032 0.07216 0.16592 19 2PY 0.00024 0.01895 0.07474 -0.00025 0.08625 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01712 0.09453 0.12959 -0.12691 -0.00082 22 3PX 0.00289 -0.02316 0.00080 -0.00005 0.02189 23 3PY -0.00514 0.05004 0.00219 -0.00745 0.02309 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00632 0.00433 -0.00201 -0.00633 -0.00789 26 4YY -0.00629 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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 0.49067 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 0.75381 49 2PY 0.77757 50 2PZ 0.55021 51 3S 0.53748 52 3PX 0.15721 53 3PY 0.23990 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 0.78622 64 2PY 0.71275 65 2PZ 0.54814 66 3S 0.38606 67 3PX 0.19904 68 3PY 0.11010 69 3PZ 0.34479 70 4XX 0.00155 71 4YY 0.00198 72 4ZZ -0.02558 73 4XY 0.01980 74 4XZ 0.00668 75 4YZ 0.00630 76 6 H 1S 0.52516 77 2S 0.25050 78 3PX 0.00368 79 3PY 0.00690 80 3PZ 0.00234 81 7 H 1S 0.52521 82 2S 0.27208 83 3PX 0.00349 84 3PY 0.00736 85 3PZ 0.00234 86 8 H 1S 0.52692 87 2S 0.26959 88 3PX 0.00909 89 3PY 0.00177 90 3PZ 0.00198 91 9 H 1S 0.52521 92 2S 0.27208 93 3PX 0.00349 94 3PY 0.00737 95 3PZ 0.00234 96 10 H 1S 0.52516 97 2S 0.25050 98 3PX 0.00368 99 3PY 0.00690 100 3PZ 0.00234 101 11 H 1S 0.50272 102 2S 0.13005 103 3PX 0.01615 104 3PY 0.00339 105 3PZ 0.00564 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 4.712269 0.544338 -0.034410 -0.035855 -0.053546 0.382042 2 C 0.544338 4.781386 0.514071 -0.018871 -0.035856 -0.024924 3 C -0.034410 0.514071 4.757838 0.514053 -0.034409 0.003233 4 C -0.035855 -0.018871 0.514053 4.781384 0.544360 0.000146 5 C -0.053546 -0.035856 -0.034409 0.544360 4.712270 0.003085 6 H 0.382042 -0.024924 0.003233 0.000146 0.003085 0.473717 7 H -0.034469 0.384673 -0.026766 0.003882 0.000292 -0.003081 8 H 0.004484 -0.034062 0.381155 -0.034063 0.004484 -0.000107 9 H 0.000292 0.003882 -0.026767 0.384673 -0.034469 0.000009 10 H 0.003085 0.000146 0.003233 -0.024922 0.382043 -0.000135 11 H -0.027776 0.003910 -0.000052 0.003910 -0.027775 -0.004808 12 N 0.360890 -0.013240 -0.042671 -0.013241 0.360875 -0.040609 7 8 9 10 11 12 1 C -0.034469 0.004484 0.000292 0.003085 -0.027776 0.360890 2 C 0.384673 -0.034062 0.003882 0.000146 0.003910 -0.013240 3 C -0.026766 0.381155 -0.026767 0.003233 -0.000052 -0.042671 4 C 0.003882 -0.034063 0.384673 -0.024922 0.003910 -0.013241 5 C 0.000292 0.004484 -0.034469 0.382043 -0.027775 0.360875 6 H -0.003081 -0.000107 0.000009 -0.000135 -0.004808 -0.040609 7 H 0.487336 -0.004562 -0.000109 0.000009 -0.000105 0.003386 8 H -0.004562 0.496697 -0.004563 -0.000107 0.000013 -0.000012 9 H -0.000109 -0.004563 0.487336 -0.003081 -0.000105 0.003386 10 H 0.000009 -0.000107 -0.003081 0.473718 -0.004808 -0.040610 11 H -0.000105 0.000013 -0.000105 -0.004808 0.358385 0.357162 12 N 0.003386 -0.000012 0.003386 -0.040610 0.357162 6.537152 Mulliken atomic charges: 1 1 C 0.178657 2 C -0.105453 3 C -0.008508 4 C -0.105456 5 C 0.178648 6 H 0.211430 7 H 0.189515 8 H 0.190643 9 H 0.189515 10 H 0.211428 11 H 0.342049 12 N -0.472468 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390086 2 C 0.084062 3 C 0.182136 4 C 0.084060 5 C 0.390076 12 N -0.130419 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 433.1657 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8727 Y= -0.0002 Z= 0.0000 Tot= 1.8727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7625 YY= -20.5248 ZZ= -35.4045 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4681 YY= 3.7058 ZZ= -11.1739 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2129 YYY= -0.0014 ZZZ= 0.0000 XYY= -2.8394 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= -173.6006 YYYY= -204.3917 ZZZZ= -34.0055 XXXY= 0.0024 XXXZ= -0.0005 YYYX= 0.0011 YYYZ= 0.0002 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -64.6983 XXZZ= -51.4852 YYZZ= -53.7606 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= 0.0003 N-N= 2.159891470994D+02 E-N=-9.985015094388D+02 KE= 2.461911198967D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.636903 21.955751 2 O -10.458061 15.881355 3 O -10.458050 15.880069 4 O -10.418083 15.880705 5 O -10.408228 15.879624 6 O -10.408214 15.881302 7 O -1.214015 1.925823 8 O -1.026295 1.624800 9 O -0.993213 1.710518 10 O -0.864057 1.613229 11 O -0.859818 1.633167 12 O -0.790107 1.277392 13 O -0.705949 1.536510 14 O -0.699526 1.384848 15 O -0.665892 1.246210 16 O -0.650839 1.253539 17 O -0.640637 1.272481 18 O -0.577414 1.412656 19 O -0.574317 1.435288 20 O -0.508466 1.240220 21 O -0.478855 1.170073 22 V -0.258405 1.578123 23 V -0.220344 1.413754 24 V -0.128168 1.051210 25 V -0.073170 1.755262 26 V -0.059814 1.099617 27 V -0.043431 1.025842 28 V -0.035299 1.469616 29 V -0.004951 1.370036 30 V 0.012021 1.303630 31 V 0.061334 1.531568 32 V 0.081758 1.730473 33 V 0.099278 1.592540 34 V 0.105193 1.609168 35 V 0.227873 1.389468 36 V 0.253594 1.889932 37 V 0.310497 1.989841 38 V 0.321575 2.108605 39 V 0.344878 2.347368 40 V 0.362227 2.141842 41 V 0.383807 1.979098 42 V 0.387831 2.139246 43 V 0.397528 2.044991 44 V 0.402587 2.230870 45 V 0.410204 2.004498 46 V 0.431182 2.384917 47 V 0.457042 2.143270 48 V 0.490037 2.277546 49 V 0.590524 2.572860 50 V 0.605656 2.748905 51 V 0.611279 2.489841 52 V 0.622642 2.474411 53 V 0.632041 2.556503 54 V 0.648818 2.414704 55 V 0.703547 2.649140 56 V 0.718898 2.443787 57 V 0.761258 2.395685 58 V 0.787716 2.633231 59 V 0.864869 2.103442 60 V 0.901841 2.262715 61 V 0.945443 2.190985 62 V 0.961177 2.311361 63 V 1.019040 2.410583 64 V 1.053061 2.375053 65 V 1.056112 2.390349 66 V 1.171288 2.512586 67 V 1.172866 2.514244 68 V 1.195770 2.565223 69 V 1.197215 2.560602 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 1.679508 3.315523 76 V 1.681504 3.307530 77 V 1.745856 3.336633 78 V 1.758049 3.035003 79 V 1.763725 3.217272 80 V 1.765255 3.038516 81 V 1.776684 3.354643 82 V 1.816939 2.999390 83 V 1.876045 3.521745 84 V 1.911547 3.632658 85 V 2.068802 3.530571 86 V 2.082275 3.568479 87 V 2.136260 3.542407 88 V 2.158608 3.273314 89 V 2.164814 3.581233 90 V 2.196052 3.329172 91 V 2.201686 3.534245 92 V 2.208061 3.340168 93 V 2.225343 3.616216 94 V 2.229177 3.865995 95 V 2.264267 4.057172 96 V 2.264840 3.995314 97 V 2.279263 3.955649 98 V 2.361670 3.924920 99 V 2.393808 3.605638 100 V 2.398262 3.621999 101 V 2.453116 3.968630 102 V 2.575829 3.863449 103 V 2.604228 4.211359 104 V 2.617236 4.348595 105 V 2.831657 4.508705 106 V 2.858172 4.520345 107 V 2.908018 5.108312 108 V 3.031078 5.214325 109 V 3.031784 4.841074 110 V 3.043265 4.924653 111 V 3.171937 5.103477 112 V 3.283493 5.580592 113 V 3.321993 5.440659 114 V 3.754432 6.116380 115 V 3.864172 10.122476 116 V 3.948377 10.123466 117 V 3.982415 10.170739 118 V 4.136696 9.764104 119 V 4.223084 9.848914 120 V 4.576020 9.877963 Total kinetic energy from orbitals= 2.461911198967D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Pyridinium_MOs 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 0.76058 4 C 1 S Ryd( 4S) 0.00008 3.79143 5 C 1 px Val( 2p) 1.07422 -0.26272 6 C 1 px Ryd( 3p) 0.00665 0.53543 7 C 1 py Val( 2p) 0.99152 -0.24982 8 C 1 py Ryd( 3p) 0.00563 0.70091 9 C 1 pz Val( 2p) 0.89273 -0.33293 10 C 1 pz Ryd( 3p) 0.00124 0.38492 11 C 1 dxy Ryd( 3d) 0.00123 2.34511 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 2.23919 15 C 1 dz2 Ryd( 3d) 0.00043 2.12807 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 0.97784 19 C 2 S Ryd( 4S) 0.00002 3.85858 20 C 2 px Val( 2p) 1.08631 -0.25538 21 C 2 px Ryd( 3p) 0.00477 0.60324 22 C 2 py Val( 2p) 1.19947 -0.26452 23 C 2 py Ryd( 3p) 0.00507 0.82208 24 C 2 pz Val( 2p) 0.95416 -0.31078 25 C 2 pz Ryd( 3p) 0.00024 0.42472 26 C 2 dxy Ryd( 3d) 0.00052 2.32711 27 C 2 dxz Ryd( 3d) 0.00040 1.72393 28 C 2 dyz Ryd( 3d) 0.00046 1.69917 29 C 2 dx2y2 Ryd( 3d) 0.00075 2.29263 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 2.35890 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 0.97782 49 C 4 S Ryd( 4S) 0.00002 3.85860 50 C 4 px Val( 2p) 1.08630 -0.25538 51 C 4 px Ryd( 3p) 0.00477 0.60321 52 C 4 py Val( 2p) 1.19949 -0.26452 53 C 4 py Ryd( 3p) 0.00507 0.82212 54 C 4 pz Val( 2p) 0.95415 -0.31078 55 C 4 pz Ryd( 3p) 0.00024 0.42472 56 C 4 dxy Ryd( 3d) 0.00052 2.32710 57 C 4 dxz Ryd( 3d) 0.00040 1.72395 58 C 4 dyz Ryd( 3d) 0.00046 1.69915 59 C 4 dx2y2 Ryd( 3d) 0.00075 2.29265 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 0.76057 64 C 5 S Ryd( 4S) 0.00008 3.79146 65 C 5 px Val( 2p) 1.07428 -0.26273 66 C 5 px Ryd( 3p) 0.00665 0.53552 67 C 5 py Val( 2p) 0.99144 -0.24981 68 C 5 py Ryd( 3p) 0.00563 0.70083 69 C 5 pz Val( 2p) 0.89275 -0.33293 70 C 5 pz Ryd( 3p) 0.00124 0.38493 71 C 5 dxy Ryd( 3d) 0.00123 2.34517 72 C 5 dxz Ryd( 3d) 0.00068 1.70626 73 C 5 dyz Ryd( 3d) 0.00081 1.69423 74 C 5 dx2y2 Ryd( 3d) 0.00083 2.23914 75 C 5 dz2 Ryd( 3d) 0.00043 2.12808 76 H 6 S Val( 1S) 0.71397 -0.09384 77 H 6 S Ryd( 2S) 0.00053 0.36562 78 H 6 px Ryd( 2p) 0.00015 2.46339 79 H 6 py Ryd( 2p) 0.00034 2.67549 80 H 6 pz Ryd( 2p) 0.00008 2.02041 81 H 7 S Val( 1S) 0.70179 -0.06342 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 2.72980 85 H 7 pz Ryd( 2p) 0.00008 2.04666 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 2.84069 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 -0.06342 92 H 9 S Ryd( 2S) 0.00048 0.39263 93 H 9 px Ryd( 2p) 0.00014 2.45238 94 H 9 py Ryd( 2p) 0.00033 2.72985 95 H 9 pz Ryd( 2p) 0.00008 2.04666 96 H 10 S Val( 1S) 0.71397 -0.09384 97 H 10 S Ryd( 2S) 0.00053 0.36562 98 H 10 px Ryd( 2p) 0.00015 2.46349 99 H 10 py Ryd( 2p) 0.00034 2.67540 100 H 10 pz Ryd( 2p) 0.00008 2.02041 101 H 11 S Val( 1S) 0.51475 -0.05939 102 H 11 S Ryd( 2S) 0.00143 0.36258 103 H 11 px Ryd( 2p) 0.00062 2.82970 104 H 11 py Ryd( 2p) 0.00013 2.31334 105 H 11 pz Ryd( 2p) 0.00027 2.02720 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 0.07100 1.99918 3.91066 0.01916 5.92900 C 2 -0.24104 1.99912 4.22860 0.01331 6.24104 C 3 -0.12241 1.99913 4.10941 0.01386 6.12241 C 4 -0.24103 1.99912 4.22860 0.01331 6.24103 C 5 0.07098 1.99918 3.91068 0.01916 5.92902 H 6 0.28493 0.00000 0.71397 0.00110 0.71507 H 7 0.29718 0.00000 0.70179 0.00103 0.70282 H 8 0.29170 0.00000 0.70718 0.00113 0.70830 H 9 0.29718 0.00000 0.70179 0.00103 0.70282 H 10 0.28493 0.00000 0.71397 0.00110 0.71507 H 11 0.48279 0.00000 0.51475 0.00246 0.51721 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( 0.71) 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 39.15208 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 39.52445 2.47555 6 13 0 2 2 3 0.47 4(2) 1.80 39.52442 2.47558 6 13 0 2 2 3 0.47 5(1) 1.70 39.52445 2.47555 6 13 0 2 2 3 0.47 6(2) 1.70 39.52442 2.47558 6 13 0 2 2 3 0.47 7(1) 1.60 40.47145 1.52855 6 14 0 1 1 3 0.41 8(2) 1.60 40.47145 1.52855 6 14 0 1 1 3 0.41 9(1) 1.50 39.45930 2.54070 6 14 0 1 2 5 0.74 10(2) 1.50 40.77821 1.22179 6 15 0 0 0 3 0.47 11(3) 1.50 39.45930 2.54070 6 14 0 1 2 5 0.74 12(4) 1.50 40.77821 1.22179 6 15 0 0 0 3 0.47 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99512 ( 99.959% of 12) Valence Lewis 28.78309 ( 95.944% of 30) ================== ============================ Total Lewis 40.77821 ( 97.091% of 42) ----------------------------------------------------- Valence non-Lewis 1.16105 ( 2.764% of 42) Rydberg non-Lewis 0.06074 ( 0.145% of 42) ================== ============================ Total non-Lewis 1.22179 ( 2.909% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98297) 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 -0.0140 -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 0.0007 -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 -0.0183 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 0.0277 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 0.3659 -0.0187 -0.7069 -0.0132 0.0000 0.0000 -0.0107 0.0000 0.0000 -0.0059 -0.0115 4. (1.82447) 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 0.4184 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. (1.54879) 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( 68.89%)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 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 -0.0008 0.0320 0.0000 0.0000 0.0047 0.0000 0.0000 0.0179 -0.0119 ( 50.42%) 0.7100* C 5 s( 38.49%)p 1.60( 61.47%)d 0.00( 0.04%) -0.0001 0.6204 -0.0023 0.0030 0.7832 0.0046 0.0142 0.0331 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0168 -0.0095 11. (1.61445) 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 0.6665 -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 0.0064 -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 0.0180 0.0048 -0.0159 -0.7469 -0.0406 -0.5975 0.0000 0.0000 -0.2477 0.0000 0.0000 0.1462 0.0121 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 0.0000 0.0000 0.0000 -0.0334 0.7247 0.0000 -0.4968 0.4763 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 0.0919 -0.0129 -0.0440 0.6334 0.0408 -0.7522 0.0000 0.0000 -0.1246 0.0000 0.0000 -0.0562 0.0440 25. (0.00044) RY*( 4) C 1 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 -0.0001 0.3166 -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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 0.6153 0.0000 0.7785 -0.1238 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 0.1219 0.0252 -0.0930 -0.0186 0.0754 0.0000 0.0000 -0.3880 0.0000 0.0000 -0.8594 -0.0665 28. (0.00007) RY*( 7) C 1 s( 79.27%)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%)d18.66( 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 0.5677 -0.0329 -0.7788 0.0000 0.0000 0.1934 0.0000 0.0000 0.1550 0.0192 33. (0.00237) RY*( 2) C 2 s( 0.07%)p99.99( 99.16%)d10.33( 0.77%) 0.0000 -0.0020 0.0203 -0.0180 0.0387 -0.8039 0.0137 -0.5862 0.0000 0.0000 0.0491 0.0000 0.0000 -0.0722 -0.0077 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 0.0328 0.0000 0.8028 0.5953 0.0000 0.0000 35. (0.00023) RY*( 4) C 2 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 0.0001 -0.0447 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 -0.2540 0.2916 0.0000 0.0000 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( 9.46%)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 0.0000 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 0.0079 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 0.0931 -0.0228 -0.0434 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( 78.72%)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 0.5676 0.0329 0.7789 0.0000 0.0000 -0.1934 0.0000 0.0000 0.1551 0.0192 53. (0.00237) RY*( 2) C 4 s( 0.07%)p99.99( 99.16%)d10.35( 0.77%) 0.0000 -0.0020 0.0203 -0.0180 0.0387 -0.8040 -0.0137 0.5861 0.0000 0.0000 -0.0492 0.0000 0.0000 -0.0721 -0.0077 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 0.8278 -0.5551 0.0000 0.0000 55. (0.00023) RY*( 4) C 4 s( 86.07%)p 0.00( 0.27%)d 0.16( 13.67%) 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 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( 36.10%)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( 9.45%)p 0.50( 4.76%)d 9.07( 85.79%) 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 0.0181 0.0048 -0.0160 -0.7470 0.0406 0.5973 0.0000 0.0000 0.2478 0.0000 0.0000 0.1461 0.0120 63. (0.00270) RY*( 2) C 5 s( 0.88%)p99.99( 97.05%)d 2.33( 2.06%) 0.0000 0.0152 0.0918 -0.0129 -0.0440 0.6333 -0.0409 0.7523 0.0000 0.0000 0.1246 0.0000 0.0000 -0.0562 0.0440 64. (0.00186) RY*( 3) C 5 s( 0.00%)p 1.00( 52.31%)d 0.91( 47.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0151 0.7231 0.0000 -0.4984 -0.4780 0.0000 0.0000 65. (0.00044) RY*( 4) C 5 s( 86.29%)p 0.01( 0.53%)d 0.15( 13.18%) 0.0000 0.0091 0.9284 0.0301 -0.0077 -0.0580 -0.0431 -0.0073 0.0000 -0.0001 -0.3165 -0.0002 0.0000 0.1593 0.0788 66. (0.00038) RY*( 5) C 5 s( 0.00%)p 1.00( 38.08%)d 1.63( 61.92%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 0.6171 -0.0001 0.7772 0.1230 0.0000 0.0000 67. (0.00020) RY*( 6) C 5 s( 9.11%)p 0.17( 1.53%)d 9.81( 89.36%) 0.0000 -0.0014 0.2761 0.1218 0.0252 -0.0929 0.0186 -0.0755 0.0000 0.0000 0.3878 0.0000 0.0000 -0.8595 -0.0665 68. (0.00007) RY*( 7) C 5 s( 79.28%)p 0.02( 1.30%)d 0.24( 19.42%) 69. (0.00002) RY*( 8) C 5 s( 19.28%)p 0.39( 7.58%)d 3.79( 73.14%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 71. (0.00001) RY*(10) C 5 s( 5.05%)p 0.12( 0.60%)d18.67( 94.35%) 72. (0.00053) RY*( 1) H 6 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 -0.0250 -0.0682 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( 99.93%)p 0.00( 0.07%) -0.0011 0.9996 0.0266 -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 0.0311 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( 99.93%)p 0.00( 0.07%) -0.0011 0.9996 0.0266 0.0062 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 -0.0251 0.0682 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. (0.00145) RY*( 1) H 11 s(100.00%)p 0.00( 0.00%) 0.0066 1.0000 -0.0058 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( 0.37%)p99.99( 86.65%)d35.01( 12.97%) 0.0000 0.0163 0.0581 0.0083 0.0255 0.9305 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.3576 -0.0435 97. (0.00148) RY*( 2) N 12 s( 0.00%)p 1.00( 92.19%)d 0.08( 7.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0137 0.9600 0.0000 0.0000 -0.2795 0.0000 0.0000 0.0001 0.0000 98. (0.00098) RY*( 3) N 12 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0720 0.0000 -0.0322 0.9969 0.0000 0.0000 99. (0.00061) RY*( 4) N 12 s( 0.00%)p 1.00( 82.82%)d 0.21( 17.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0079 0.9100 0.0000 0.4070 0.0789 0.0000 0.0000 100. (0.00015) RY*( 5) N 12 s( 74.78%)p 0.02( 1.50%)d 0.32( 23.72%) 0.0000 0.0073 0.8455 0.1810 0.0072 -0.1224 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.2285 0.4301 101. (0.00012) RY*( 6) N 12 s( 0.00%)p 1.00( 7.84%)d11.76( 92.16%) 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0198 -0.2792 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( 19.72%)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 0.0140 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 -0.0007 0.0320 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0179 0.0119 107. (0.00961) 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 0.0183 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 0.0277 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 0.3659 -0.0187 -0.7069 -0.0132 0.0000 0.0000 -0.0107 0.0000 0.0000 -0.0059 -0.0115 109. (0.51968) 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 -0.4184 -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. (0.24956) 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. (0.01065) BD*( 1) C 3 - H 8 ( 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 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%) 0.7100* 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 -0.0008 0.0320 0.0000 0.0000 0.0047 0.0000 0.0000 0.0179 -0.0119 ( 49.58%) -0.7042* C 5 s( 38.49%)p 1.60( 61.47%)d 0.00( 0.04%) -0.0001 0.6204 -0.0023 0.0030 0.7832 0.0046 0.0142 0.0331 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0168 -0.0095 116. (0.23349) 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. (0.00961) 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 -0.6665 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. (0.01424) BD*( 1) H 11 - N 12 ( 74.59%) 0.8637* H 11 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 90.0 359.1 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 0.66 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 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 0.97 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 7 1.46 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 1.21 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 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 0.86 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 0.66 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 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 2.64 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 20.70 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 0.032 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 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 0.89 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 10.58 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 0.074 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 0.074 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 10.58 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 31.24 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 -0.75115 119(v),110(v),32(v),106(g) 96(v) 3. BD ( 1) C 1 - N 12 1.98861 -1.06562 119(g),62(v),112(v),33(v) 118(v),63(v),106(g),120(g) 4. BD ( 2) C 1 - N 12 1.82447 -0.56812 116(v),111(v),64(v),36(v) 5. BD ( 1) C 2 - C 3 1.98249 -0.90379 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 1.54879 -0.44891 109(v),116(v),26(v),56(v) 7. BD ( 1) C 2 - H 7 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 -0.90377 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 1.61445 -0.46666 111(v),109(v),99(v),116(g) 47(v) 12. BD ( 1) C 4 - H 9 1.97822 -0.71855 119(v),110(v),42(v),62(v) 113(g),115(g) 13. BD ( 1) C 5 - H 10 1.98154 -0.75115 108(v),113(v),52(v),115(g) 96(v) 14. BD ( 1) C 5 - N 12 1.98861 -1.06559 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 -0.89230 106(v),115(v),22(v),62(v) 16. CR ( 1) C 1 1.99918 -10.32333 33(v),119(v),120(v),110(v) 106(g),97(v),72(v),112(v) 17. CR ( 1) C 2 1.99913 -10.26482 43(v),24(v),22(v),107(v) 113(v),76(v),114(v),108(v) 18. CR ( 1) C 3 1.99914 -10.27397 33(v),53(v),106(v),115(v) 112(v),117(v),80(v) 19. CR ( 1) C 4 1.99913 -10.26482 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 -14.46220 24(v),63(v) 22. RY*( 1) C 1 0.00574 0.95545 23. RY*( 2) C 1 0.00295 1.00697 24. RY*( 3) C 1 0.00270 0.44756 25. RY*( 4) C 1 0.00044 0.92559 26. RY*( 5) C 1 0.00036 1.19574 27. RY*( 6) C 1 0.00020 2.04844 28. RY*( 7) C 1 0.00007 3.61291 29. RY*( 8) C 1 0.00002 2.35169 30. RY*( 9) C 1 0.00000 1.57810 31. RY*( 10) C 1 0.00001 2.12839 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 1.73024 35. RY*( 4) C 2 0.00023 1.06870 36. RY*( 5) C 2 0.00019 0.58184 37. RY*( 6) C 2 0.00007 2.11832 38. RY*( 7) C 2 0.00004 2.91459 39. RY*( 8) C 2 0.00000 1.53582 40. RY*( 9) C 2 0.00001 2.30969 41. RY*( 10) C 2 0.00001 3.00719 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 3.28307 49. RY*( 8) C 3 0.00000 1.45122 50. RY*( 9) C 3 0.00001 2.51655 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 1.72439 55. RY*( 4) C 4 0.00023 1.06874 56. RY*( 5) C 4 0.00020 0.58755 57. RY*( 6) C 4 0.00007 2.11820 58. RY*( 7) C 4 0.00004 2.91469 59. RY*( 8) C 4 0.00000 1.53581 60. RY*( 9) C 4 0.00001 2.30968 61. RY*( 10) C 4 0.00001 3.00720 62. RY*( 1) C 5 0.00574 0.95546 63. RY*( 2) C 5 0.00270 0.44757 64. RY*( 3) C 5 0.00186 1.01616 65. RY*( 4) C 5 0.00044 0.92553 66. RY*( 5) C 5 0.00038 1.19211 67. RY*( 6) C 5 0.00020 2.04848 68. RY*( 7) C 5 0.00007 3.61293 69. RY*( 8) C 5 0.00002 2.35170 70. RY*( 9) C 5 0.00000 1.57810 71. RY*( 10) C 5 0.00001 2.12841 72. RY*( 1) H 6 0.00053 0.36216 73. RY*( 2) H 6 0.00008 2.02041 74. RY*( 3) H 6 0.00003 2.43341 75. RY*( 4) H 6 0.00001 2.70225 76. RY*( 1) H 7 0.00048 0.38901 77. RY*( 2) H 7 0.00008 2.04666 78. RY*( 3) H 7 0.00005 2.33962 79. RY*( 4) H 7 0.00001 2.83979 80. RY*( 1) H 8 0.00058 0.38830 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 0.38901 85. RY*( 2) H 9 0.00008 2.04666 86. RY*( 3) H 9 0.00005 2.33963 87. RY*( 4) H 9 0.00001 2.83979 88. RY*( 1) H 10 0.00053 0.36216 89. RY*( 2) H 10 0.00008 2.02041 90. RY*( 3) H 10 0.00003 2.43342 91. RY*( 4) H 10 0.00001 2.70224 92. RY*( 1) H 11 0.00145 0.36028 93. RY*( 2) H 11 0.00027 2.02720 94. RY*( 3) H 11 0.00013 2.31334 95. RY*( 4) H 11 0.00001 2.81652 96. RY*( 1) N 12 0.00346 1.43271 97. RY*( 2) N 12 0.00148 1.01367 98. RY*( 3) N 12 0.00098 1.70247 99. RY*( 4) N 12 0.00061 0.70226 100. RY*( 5) N 12 0.00015 1.27930 101. RY*( 6) N 12 0.00012 2.14162 102. RY*( 7) N 12 0.00001 3.72970 103. RY*( 8) N 12 0.00002 2.13683 104. RY*( 9) N 12 0.00002 2.13587 105. RY*( 10) N 12 0.00000 1.50473 106. BD*( 1) C 1 - C 2 0.01345 0.36725 107. BD*( 1) C 1 - H 6 0.00961 0.28658 108. BD*( 1) C 1 - N 12 0.01982 0.26869 109. BD*( 2) C 1 - N 12 0.51968 -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 0.24956 -0.16847 116(v),109(v),47(g),36(g) 112. BD*( 1) C 2 - H 7 0.00994 0.30953 113. BD*( 1) C 3 - C 4 0.01389 0.36481 114. BD*( 1) C 3 - H 8 0.01065 0.31018 115. BD*( 1) C 4 - C 5 0.01345 0.36729 116. BD*( 2) C 4 - C 5 0.23349 -0.17792 111(v),109(v),56(g),66(g) 117. BD*( 1) C 4 - H 9 0.00994 0.30953 118. BD*( 1) C 5 - H 10 0.00961 0.28659 119. BD*( 1) C 5 - N 12 0.01982 0.26865 120. BD*( 1) H 11 - N 12 0.01424 0.24492 ------------------------------- Total Lewis 40.77821 ( 97.0910%) Valence non-Lewis 1.16105 ( 2.7644%) Rydberg non-Lewis 0.06074 ( 0.1446%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1|UNPC-CHWS-262|SP|RB3LYP|6-31G(d,p)|C5H6N1(1+)|AJG110|25-Feb-2013|0 ||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Pyridinium_MOs| |1,1|C,0,-0.66684989,-1.19025505,-0.00000285|C,0,0.71684947,-1.2116484 5,-0.00000483|C,0,1.41554783,0.00010818,0.00000596|C,0,0.71663448,1.21 176767,0.00000322|C,0,-0.66703705,1.19016158,-0.00001481|H,0,-1.285308 85,-2.07959147,-0.0000024|H,0,1.23441808,-2.16356092,-0.00000848|H,0,2 .50075199,0.00022742,0.00000224|H,0,1.23409116,2.16374159,0.00000827|H ,0,-1.28567625,2.07937078,-0.00000693|H,0,-2.32594767,-0.00018968,0.00 001733|N,0,-1.30902822,-0.00011447,0.00000998||Version=EM64W-G09RevC.0 1|State=1-A|HF=-248.668074|RMSD=2.680e-009|Dipole=-0.7367859,-0.000079 4,0.0000033|Quadrupole=5.5523473,2.7551713,-8.3075186,0.0003062,-0.000 0278,0.0000153|PG=C01 [X(C5H6N1)]||@ OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 15:19:44 2013.