Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69964/Gau-5804.inp -scrdir=/home/scan-user-1/run/69964/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 5805. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 23-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3689839.cx1b/rwf ---------------------------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=grid=ultrafin e ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5,116=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; --------------------- pyridium optimization --------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 1.4155 0.00012 0. C 0.71663 1.2118 -0.00001 C -0.66705 1.19017 0.00001 C -0.66685 -1.19028 -0.00001 C 0.71687 -1.21167 0.00001 H 2.50071 0.00024 0. H 1.23408 2.16378 -0.00001 H -1.28571 2.07936 0.00001 H -2.32592 -0.0002 -0.00001 H -1.28531 -2.0796 0.00001 H 1.23443 -2.16358 0.00002 N -1.30899 -0.00012 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415504 0.000117 -0.000002 2 6 0 0.716634 1.211802 -0.000008 3 6 0 -0.667048 1.190172 0.000013 4 6 0 -0.666845 -1.190276 -0.000011 5 6 0 0.716865 -1.211670 0.000008 6 1 0 2.500706 0.000240 0.000002 7 1 0 1.234076 2.163775 -0.000014 8 1 0 -1.285707 2.079361 0.000014 9 1 0 -2.325918 -0.000204 -0.000005 10 1 0 -1.285306 -2.079604 0.000005 11 1 0 1.234431 -2.163576 0.000019 12 7 0 -1.308992 -0.000123 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398785 0.000000 3 C 2.398594 1.383851 0.000000 4 C 2.398585 2.772001 2.380448 0.000000 5 C 1.398757 2.423472 2.772014 1.383876 0.000000 6 H 1.085203 2.156570 3.383874 3.383889 2.156574 7 H 2.171252 1.083512 2.135925 3.855277 3.414841 8 H 3.408782 2.182208 1.083234 3.327689 3.852426 9 H 3.741422 3.275070 2.041775 2.041763 3.275085 10 H 3.408754 3.852417 3.327714 1.083235 2.182200 11 H 2.171256 3.414863 3.855289 2.135923 1.083513 12 N 2.724496 2.360493 1.352367 1.352337 2.360496 6 7 8 9 10 6 H 0.000000 7 H 2.507037 0.000000 8 H 4.319684 2.521197 0.000000 9 H 4.826625 4.166097 2.325216 0.000000 10 H 4.319680 4.934932 4.158965 2.325248 0.000000 11 H 2.507100 4.327351 4.934938 4.166086 2.521136 12 N 3.809698 3.339110 2.079615 1.016926 2.079615 11 12 11 H 0.000000 12 N 3.339091 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 1.415504 0.000117 -0.000002 2 6 0 0.716634 1.211802 -0.000008 3 6 0 -0.667048 1.190172 0.000013 4 6 0 -0.666845 -1.190276 -0.000011 5 6 0 0.716865 -1.211670 0.000008 6 1 0 2.500706 0.000240 0.000002 7 1 0 1.234076 2.163775 -0.000014 8 1 0 -1.285707 2.079361 0.000014 9 1 0 -2.325918 -0.000204 -0.000005 10 1 0 -1.285306 -2.079604 0.000005 11 1 0 1.234432 -2.163576 0.000019 12 7 0 -1.308992 -0.000123 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7829701 5.6657595 2.8618824 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 215.9891701821 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=27634622. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 11131 IAlg= 4 N= 120 NDim= 120 NE2= 13977188 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668060841 A.U. after 12 cycles Convg = 0.7568D-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 -1.21402 -1.02629 -0.99322 -0.86405 Alpha occ. eigenvalues -- -0.85982 -0.79011 -0.70595 -0.69952 -0.66589 Alpha occ. eigenvalues -- -0.65084 -0.64063 -0.57743 -0.57430 -0.50846 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25840 -0.22035 -0.12817 -0.07317 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06134 Alpha virt. eigenvalues -- 0.08176 0.09928 0.10518 0.22788 0.25361 Alpha virt. eigenvalues -- 0.31051 0.32157 0.34488 0.36224 0.38380 Alpha virt. eigenvalues -- 0.38782 0.39754 0.40258 0.41021 0.43118 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60564 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63204 0.64883 0.70354 0.71891 Alpha virt. eigenvalues -- 0.76125 0.78771 0.86487 0.90184 0.94544 Alpha virt. eigenvalues -- 0.96116 1.01904 1.05306 1.05612 1.17130 Alpha virt. eigenvalues -- 1.17286 1.19576 1.19723 1.22931 1.27443 Alpha virt. eigenvalues -- 1.49191 1.52416 1.55291 1.67951 1.68150 Alpha virt. eigenvalues -- 1.74586 1.75806 1.76374 1.76524 1.77667 Alpha virt. eigenvalues -- 1.81694 1.87603 1.91153 2.06878 2.08229 Alpha virt. eigenvalues -- 2.13625 2.15861 2.16484 2.19606 2.20169 Alpha virt. eigenvalues -- 2.20806 2.22533 2.22918 2.26425 2.26484 Alpha virt. eigenvalues -- 2.27927 2.36165 2.39382 2.39826 2.45311 Alpha virt. eigenvalues -- 2.57583 2.60425 2.61722 2.83167 2.85819 Alpha virt. eigenvalues -- 2.90801 3.03108 3.03179 3.04328 3.17194 Alpha virt. eigenvalues -- 3.28350 3.32201 3.75443 3.86414 3.94837 Alpha virt. eigenvalues -- 3.98239 4.13669 4.22308 4.57601 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.63690 -10.45806 -10.45805 -10.41808 -10.40823 1 1 C 1S 0.00000 0.00000 -0.00002 0.99208 -0.00040 2 2S -0.00001 -0.00006 -0.00037 0.04947 -0.00003 3 2PX 0.00000 0.00000 0.00003 -0.00042 0.00000 4 2PY 0.00000 0.00007 -0.00001 0.00000 -0.00036 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00043 0.00045 0.00292 -0.01749 0.00014 7 3PX -0.00024 -0.00028 -0.00185 0.00432 -0.00007 8 3PY 0.00000 -0.00141 0.00021 0.00000 0.00221 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00001 0.00002 0.00013 -0.00910 0.00000 11 4YY -0.00001 0.00002 0.00011 -0.00907 0.00000 12 4ZZ 0.00000 -0.00002 -0.00011 -0.00952 0.00000 13 4XY 0.00000 0.00009 -0.00001 0.00000 0.00015 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 -0.00347 0.00470 0.02690 0.70921 17 2S 0.00009 0.00013 0.00009 0.00081 0.03554 18 2PX 0.00003 -0.00014 0.00031 -0.00013 -0.00024 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 0.00035 0.00691 -0.01088 22 3PX 0.00014 0.00307 -0.00083 -0.00033 0.00104 23 3PY 0.00029 0.00001 0.00175 -0.00355 0.00205 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00008 0.00022 -0.00039 -0.00060 -0.00651 26 4YY -0.00004 0.00020 -0.00031 -0.00070 -0.00660 27 4ZZ 0.00000 0.00011 -0.00011 -0.00045 -0.00684 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 0.00004 -0.58792 0.79993 -0.00020 -0.00447 32 2S 0.00020 -0.02937 0.03923 -0.00012 -0.00050 33 2PX -0.00017 0.00013 -0.00035 -0.00007 -0.00026 34 2PY -0.00028 0.00069 -0.00083 0.00003 -0.00001 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00029 0.00800 -0.00677 -0.00196 0.00415 37 3PX 0.00028 0.00393 0.00000 -0.00059 0.00142 38 3PY -0.00003 -0.00081 -0.00184 0.00080 -0.00093 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00009 0.00535 -0.00725 0.00006 -0.00034 41 4YY 0.00012 0.00537 -0.00703 0.00001 -0.00014 42 4ZZ -0.00002 0.00562 -0.00792 -0.00004 -0.00005 43 4XY 0.00002 -0.00008 0.00016 -0.00002 -0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00004 0.80001 0.58781 -0.00020 0.00438 47 2S 0.00020 0.03975 0.02867 -0.00012 0.00049 48 2PX -0.00017 -0.00023 -0.00029 -0.00007 0.00025 49 2PY 0.00028 0.00091 0.00058 -0.00003 -0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00029 -0.00966 -0.00407 -0.00196 -0.00398 52 3PX 0.00028 -0.00375 0.00117 -0.00059 -0.00135 53 3PY 0.00003 -0.00022 0.00200 -0.00080 -0.00087 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00009 -0.00728 -0.00532 0.00006 0.00033 56 4YY 0.00012 -0.00722 -0.00510 0.00001 0.00014 57 4ZZ -0.00002 -0.00773 -0.00588 -0.00004 0.00004 58 4XY -0.00002 -0.00013 -0.00013 0.00002 -0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00472 0.00345 0.02691 -0.69470 62 2S 0.00009 -0.00010 0.00013 0.00081 -0.03481 63 2PX 0.00003 0.00022 0.00026 -0.00013 0.00023 64 2PY 0.00000 0.00003 0.00000 -0.00030 -0.00030 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00038 0.00434 -0.00099 0.00691 0.01053 67 3PX 0.00014 -0.00317 0.00012 -0.00033 -0.00098 68 3PY -0.00029 -0.00052 -0.00168 0.00355 0.00194 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00008 -0.00033 -0.00030 -0.00060 0.00638 71 4YY -0.00004 -0.00028 -0.00023 -0.00070 0.00647 72 4ZZ 0.00000 -0.00014 -0.00007 -0.00045 0.00670 73 4XY 0.00006 -0.00001 0.00003 -0.00013 0.00000 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 0.00001 0.00000 0.00002 -0.00050 0.00000 77 2S 0.00005 0.00010 0.00063 0.00081 0.00001 78 3PX 0.00000 0.00000 0.00002 0.00019 0.00000 79 3PY 0.00000 0.00001 0.00000 0.00000 -0.00002 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00000 0.00003 -0.00008 0.00004 -0.00034 82 2S -0.00011 -0.00024 -0.00042 0.00072 0.00066 83 3PX 0.00000 -0.00003 -0.00004 -0.00005 0.00006 84 3PY -0.00002 0.00007 -0.00009 -0.00006 0.00012 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00003 0.00043 -0.00025 -0.00002 0.00000 87 2S 0.00011 0.00003 0.00215 -0.00008 0.00022 88 3PX 0.00000 -0.00005 -0.00001 0.00003 0.00003 89 3PY 0.00008 -0.00016 0.00015 0.00000 -0.00004 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00032 -0.00002 -0.00010 0.00003 0.00000 92 2S -0.00062 -0.00007 -0.00047 0.00005 0.00000 93 3PX 0.00003 0.00003 0.00020 0.00001 0.00000 94 3PY 0.00000 -0.00023 0.00003 0.00000 0.00006 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00003 -0.00048 -0.00011 -0.00002 0.00000 97 2S 0.00011 0.00062 0.00206 -0.00008 -0.00020 98 3PX 0.00000 0.00005 -0.00002 0.00003 -0.00003 99 3PY -0.00008 -0.00019 -0.00010 0.00000 -0.00004 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 -0.00005 -0.00007 0.00004 0.00033 102 2S -0.00011 0.00010 -0.00047 0.00072 -0.00066 103 3PX 0.00000 0.00002 -0.00004 -0.00005 -0.00005 104 3PY 0.00002 0.00009 0.00007 0.00006 0.00012 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 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0.77758 20 2PZ 0.55021 21 3S 0.53752 22 3PX 0.15724 23 3PY 0.23992 24 3PZ 0.38292 25 4XX 0.00087 26 4YY 0.00228 27 4ZZ -0.02447 28 4XY 0.01058 29 4XZ 0.00403 30 4YZ 0.00312 31 3 C 1S 1.99174 32 2S 0.73180 33 2PX 0.78622 34 2PY 0.71274 35 2PZ 0.54814 36 3S 0.38602 37 3PX 0.19904 38 3PY 0.11004 39 3PZ 0.34479 40 4XX 0.00155 41 4YY 0.00198 42 4ZZ -0.02558 43 4XY 0.01980 44 4XZ 0.00668 45 4YZ 0.00630 46 4 C 1S 1.99174 47 2S 0.73180 48 2PX 0.78620 49 2PY 0.71278 50 2PZ 0.54812 51 3S 0.38601 52 3PX 0.19901 53 3PY 0.11007 54 3PZ 0.34477 55 4XX 0.00155 56 4YY 0.00198 57 4ZZ -0.02558 58 4XY 0.01980 59 4XZ 0.00668 60 4YZ 0.00630 61 5 C 1S 1.99192 62 2S 0.71804 63 2PX 0.75380 64 2PY 0.77758 65 2PZ 0.55021 66 3S 0.53752 67 3PX 0.15726 68 3PY 0.23990 69 3PZ 0.38292 70 4XX 0.00087 71 4YY 0.00228 72 4ZZ -0.02447 73 4XY 0.01058 74 4XZ 0.00403 75 4YZ 0.00312 76 6 H 1S 0.52693 77 2S 0.26960 78 3PX 0.00909 79 3PY 0.00177 80 3PZ 0.00198 81 7 H 1S 0.52521 82 2S 0.27207 83 3PX 0.00349 84 3PY 0.00737 85 3PZ 0.00234 86 8 H 1S 0.52516 87 2S 0.25050 88 3PX 0.00368 89 3PY 0.00689 90 3PZ 0.00234 91 9 H 1S 0.50272 92 2S 0.13005 93 3PX 0.01615 94 3PY 0.00339 95 3PZ 0.00564 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 0.52521 102 2S 0.27207 103 3PX 0.00349 104 3PY 0.00736 105 3PZ 0.00234 106 12 N 1S 1.99167 107 2S 0.78055 108 2PX 0.84859 109 2PY 0.84465 110 2PZ 0.85528 111 3S 0.89279 112 3PX 0.38789 113 3PY 0.29379 114 3PZ 0.57949 115 4XX -0.00193 116 4YY 0.00441 117 4ZZ -0.02552 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 4.757767 0.514044 -0.034427 -0.034428 0.514063 0.381155 2 C 0.514044 4.781469 0.544357 -0.035859 -0.018851 -0.034071 3 C -0.034427 0.544357 4.712210 -0.053551 -0.035859 0.004485 4 C -0.034428 -0.035859 -0.053551 4.712209 0.544334 0.004485 5 C 0.514063 -0.018851 -0.035859 0.544334 4.781470 -0.034070 6 H 0.381155 -0.034071 0.004485 0.004485 -0.034070 0.496728 7 H -0.026763 0.384672 -0.034465 0.000292 0.003881 -0.004563 8 H 0.003233 -0.024923 0.382043 0.003086 0.000146 -0.000107 9 H -0.000052 0.003910 -0.027775 -0.027776 0.003910 0.000013 10 H 0.003233 0.000146 0.003086 0.382043 -0.024925 -0.000107 11 H -0.026762 0.003881 0.000292 -0.034465 0.384672 -0.004562 12 N -0.042681 -0.013210 0.360850 0.360865 -0.013209 -0.000012 7 8 9 10 11 12 1 C -0.026763 0.003233 -0.000052 0.003233 -0.026762 -0.042681 2 C 0.384672 -0.024923 0.003910 0.000146 0.003881 -0.013210 3 C -0.034465 0.382043 -0.027775 0.003086 0.000292 0.360850 4 C 0.000292 0.003086 -0.027776 0.382043 -0.034465 0.360865 5 C 0.003881 0.000146 0.003910 -0.024925 0.384672 -0.013209 6 H -0.004563 -0.000107 0.000013 -0.000107 -0.004562 -0.000012 7 H 0.487323 -0.003080 -0.000105 0.000009 -0.000109 0.003386 8 H -0.003080 0.473720 -0.004809 -0.000135 0.000009 -0.040613 9 H -0.000105 -0.004809 0.358386 -0.004809 -0.000105 0.357163 10 H 0.000009 -0.000135 -0.004809 0.473719 -0.003080 -0.040611 11 H -0.000109 0.000009 -0.000105 -0.003080 0.487323 0.003386 12 N 0.003386 -0.040613 0.357163 -0.040611 0.003386 6.537274 Mulliken atomic charges: 1 1 C -0.008383 2 C -0.105565 3 C 0.178756 4 C 0.178766 5 C -0.105562 6 H 0.190624 7 H 0.189521 8 H 0.211430 9 H 0.342049 10 H 0.211432 11 H 0.189521 12 N -0.472587 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182241 2 C 0.083957 3 C 0.390185 4 C 0.390197 5 C 0.083958 12 N -0.130539 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= -1.8728 Y= -0.0002 Z= 0.0000 Tot= 1.8728 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7633 YY= -20.5243 ZZ= -35.4044 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4674 YY= 3.7063 ZZ= -11.1738 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2138 YYY= -0.0015 ZZZ= 0.0000 XYY= -2.8392 XXY= -0.0002 XXZ= 0.0000 XZZ= -1.7583 YZZ= -0.0002 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6030 YYYY= -204.3942 ZZZZ= -34.0053 XXXY= 0.0024 XXXZ= 0.0002 YYYX= 0.0013 YYYZ= -0.0004 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6975 XXZZ= -51.4839 YYZZ= -53.7618 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.0004 N-N= 2.159891701821D+02 E-N=-9.985016007758D+02 KE= 2.461911623597D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.636902 21.955750 2 O -10.458062 15.881354 3 O -10.458051 15.880071 4 O -10.418077 15.880703 5 O -10.408227 15.879623 6 O -10.408213 15.881302 7 O -1.214017 1.925828 8 O -1.026291 1.624805 9 O -0.993216 1.710514 10 O -0.864051 1.613216 11 O -0.859822 1.633173 12 O -0.790109 1.277357 13 O -0.705950 1.536495 14 O -0.699521 1.384894 15 O -0.665891 1.246218 16 O -0.650841 1.253540 17 O -0.640634 1.272511 18 O -0.577426 1.412652 19 O -0.574304 1.435295 20 O -0.508463 1.240229 21 O -0.478857 1.170050 22 V -0.258402 1.578117 23 V -0.220347 1.413759 24 V -0.128172 1.051186 25 V -0.073170 1.755260 26 V -0.059812 1.099690 27 V -0.043429 1.025834 28 V -0.035300 1.469582 29 V -0.004947 1.369999 30 V 0.012020 1.303643 31 V 0.061336 1.531573 32 V 0.081763 1.730401 33 V 0.099276 1.592523 34 V 0.105183 1.609194 35 V 0.227883 1.389526 36 V 0.253606 1.890057 37 V 0.310508 1.989816 38 V 0.321569 2.108644 39 V 0.344883 2.347301 40 V 0.362241 2.141617 41 V 0.383797 1.979116 42 V 0.387824 2.139411 43 V 0.397545 2.044959 44 V 0.402584 2.230739 45 V 0.410208 2.004439 46 V 0.431176 2.385023 47 V 0.457045 2.143260 48 V 0.490036 2.277563 49 V 0.590524 2.572876 50 V 0.605643 2.748999 51 V 0.611281 2.489825 52 V 0.622635 2.474196 53 V 0.632040 2.556645 54 V 0.648826 2.414719 55 V 0.703541 2.649228 56 V 0.718912 2.443829 57 V 0.761249 2.395633 58 V 0.787709 2.633173 59 V 0.864874 2.103471 60 V 0.901844 2.262685 61 V 0.945439 2.190997 62 V 0.961157 2.311375 63 V 1.019041 2.410584 64 V 1.053061 2.375051 65 V 1.056116 2.390347 66 V 1.171296 2.512600 67 V 1.172858 2.514229 68 V 1.195756 2.565220 69 V 1.197228 2.560602 70 V 1.229307 2.504661 71 V 1.274430 2.701028 72 V 1.491908 2.802287 73 V 1.524159 2.923503 74 V 1.552911 3.146899 75 V 1.679510 3.315544 76 V 1.681495 3.307535 77 V 1.745860 3.336538 78 V 1.758058 3.035012 79 V 1.763743 3.217344 80 V 1.765244 3.038506 81 V 1.776672 3.354632 82 V 1.816937 2.999387 83 V 1.876028 3.521786 84 V 1.911534 3.632605 85 V 2.068781 3.530566 86 V 2.082292 3.568471 87 V 2.136245 3.542403 88 V 2.158613 3.273323 89 V 2.164837 3.581233 90 V 2.196063 3.329216 91 V 2.201693 3.534409 92 V 2.208059 3.340137 93 V 2.225332 3.616035 94 V 2.229176 3.866022 95 V 2.264254 4.057204 96 V 2.264839 3.995318 97 V 2.279274 3.955635 98 V 2.361653 3.924900 99 V 2.393821 3.605642 100 V 2.398261 3.621990 101 V 2.453111 3.968641 102 V 2.575833 3.863450 103 V 2.604247 4.211341 104 V 2.617218 4.348611 105 V 2.831667 4.508625 106 V 2.858188 4.520396 107 V 2.908011 5.108368 108 V 3.031075 5.214323 109 V 3.031790 4.841049 110 V 3.043280 4.924651 111 V 3.171941 5.103536 112 V 3.283497 5.580598 113 V 3.322009 5.440645 114 V 3.754427 6.116454 115 V 3.864145 10.122474 116 V 3.948375 10.123460 117 V 3.982394 10.170787 118 V 4.136691 9.764091 119 V 4.223083 9.848911 120 V 4.576014 9.877956 Total kinetic energy from orbitals= 2.461911623597D+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: pyridium optimization Storage needed: 43764 in NPA, 58119 in NBO (1703935184 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99913 -10.27364 2 C 1 S Val( 2S) 0.99094 -0.39717 3 C 1 S Ryd( 3S) 0.00058 0.96776 4 C 1 S Ryd( 4S) 0.00003 3.85151 5 C 1 px Val( 2p) 1.22951 -0.26777 6 C 1 px Ryd( 3p) 0.00617 0.92305 7 C 1 py Val( 2p) 1.04571 -0.24040 8 C 1 py Ryd( 3p) 0.00423 0.50533 9 C 1 pz Val( 2p) 0.84324 -0.30727 10 C 1 pz Ryd( 3p) 0.00009 0.42494 11 C 1 dxy Ryd( 3d) 0.00070 2.23428 12 C 1 dxz Ryd( 3d) 0.00049 1.68095 13 C 1 dyz Ryd( 3d) 0.00046 1.72787 14 C 1 dx2y2 Ryd( 3d) 0.00074 2.35893 15 C 1 dz2 Ryd( 3d) 0.00038 2.13867 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 0.97785 19 C 2 S Ryd( 4S) 0.00002 3.85857 20 C 2 px Val( 2p) 1.08629 -0.25538 21 C 2 px Ryd( 3p) 0.00477 0.60318 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 0.42471 26 C 2 dxy Ryd( 3d) 0.00052 2.32709 27 C 2 dxz Ryd( 3d) 0.00040 1.72394 28 C 2 dyz Ryd( 3d) 0.00046 1.69916 29 C 2 dx2y2 Ryd( 3d) 0.00075 2.29266 30 C 2 dz2 Ryd( 3d) 0.00039 2.13836 31 C 3 S Cor( 1S) 1.99918 -10.32287 32 C 3 S Val( 2S) 0.95220 -0.40570 33 C 3 S Ryd( 3S) 0.00159 0.76054 34 C 3 S Ryd( 4S) 0.00008 3.79149 35 C 3 px Val( 2p) 1.07429 -0.26273 36 C 3 px Ryd( 3p) 0.00665 0.53553 37 C 3 py Val( 2p) 0.99143 -0.24981 38 C 3 py Ryd( 3p) 0.00563 0.70081 39 C 3 pz Val( 2p) 0.89275 -0.33293 40 C 3 pz Ryd( 3p) 0.00124 0.38492 41 C 3 dxy Ryd( 3d) 0.00123 2.34517 42 C 3 dxz Ryd( 3d) 0.00068 1.70625 43 C 3 dyz Ryd( 3d) 0.00081 1.69424 44 C 3 dx2y2 Ryd( 3d) 0.00083 2.23913 45 C 3 dz2 Ryd( 3d) 0.00043 2.12807 46 C 4 S Cor( 1S) 1.99918 -10.32287 47 C 4 S Val( 2S) 0.95220 -0.40570 48 C 4 S Ryd( 3S) 0.00159 0.76054 49 C 4 S Ryd( 4S) 0.00008 3.79146 50 C 4 px Val( 2p) 1.07422 -0.26272 51 C 4 px Ryd( 3p) 0.00665 0.53543 52 C 4 py Val( 2p) 0.99151 -0.24982 53 C 4 py Ryd( 3p) 0.00563 0.70091 54 C 4 pz Val( 2p) 0.89272 -0.33293 55 C 4 pz Ryd( 3p) 0.00124 0.38492 56 C 4 dxy Ryd( 3d) 0.00123 2.34511 57 C 4 dxz Ryd( 3d) 0.00068 1.70625 58 C 4 dyz Ryd( 3d) 0.00081 1.69424 59 C 4 dx2y2 Ryd( 3d) 0.00083 2.23918 60 C 4 dz2 Ryd( 3d) 0.00043 2.12806 61 C 5 S Cor( 1S) 1.99912 -10.26444 62 C 5 S Val( 2S) 0.98866 -0.39724 63 C 5 S Ryd( 3S) 0.00068 0.97788 64 C 5 S Ryd( 4S) 0.00002 3.85855 65 C 5 px Val( 2p) 1.08631 -0.25538 66 C 5 px Ryd( 3p) 0.00477 0.60322 67 C 5 py Val( 2p) 1.19947 -0.26451 68 C 5 py Ryd( 3p) 0.00507 0.82209 69 C 5 pz Val( 2p) 0.95416 -0.31078 70 C 5 pz Ryd( 3p) 0.00024 0.42471 71 C 5 dxy Ryd( 3d) 0.00052 2.32710 72 C 5 dxz Ryd( 3d) 0.00040 1.72392 73 C 5 dyz Ryd( 3d) 0.00046 1.69919 74 C 5 dx2y2 Ryd( 3d) 0.00075 2.29264 75 C 5 dz2 Ryd( 3d) 0.00039 2.13836 76 H 6 S Val( 1S) 0.70719 -0.06361 77 H 6 S Ryd( 2S) 0.00057 0.39413 78 H 6 px Ryd( 2p) 0.00044 2.84069 79 H 6 py Ryd( 2p) 0.00005 2.34668 80 H 6 pz Ryd( 2p) 0.00006 2.04420 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 2.45237 84 H 7 py Ryd( 2p) 0.00033 2.72987 85 H 7 pz Ryd( 2p) 0.00008 2.04667 86 H 8 S Val( 1S) 0.71397 -0.09384 87 H 8 S Ryd( 2S) 0.00053 0.36561 88 H 8 px Ryd( 2p) 0.00015 2.46350 89 H 8 py Ryd( 2p) 0.00034 2.67539 90 H 8 pz Ryd( 2p) 0.00008 2.02041 91 H 9 S Val( 1S) 0.51476 -0.05940 92 H 9 S Ryd( 2S) 0.00143 0.36259 93 H 9 px Ryd( 2p) 0.00062 2.82969 94 H 9 py Ryd( 2p) 0.00013 2.31334 95 H 9 pz Ryd( 2p) 0.00027 2.02720 96 H 10 S Val( 1S) 0.71397 -0.09384 97 H 10 S Ryd( 2S) 0.00053 0.36561 98 H 10 px Ryd( 2p) 0.00015 2.46339 99 H 10 py Ryd( 2p) 0.00034 2.67550 100 H 10 pz Ryd( 2p) 0.00008 2.02041 101 H 11 S Val( 1S) 0.70179 -0.06342 102 H 11 S Ryd( 2S) 0.00048 0.39262 103 H 11 px Ryd( 2p) 0.00014 2.45243 104 H 11 py Ryd( 2p) 0.00033 2.72981 105 H 11 pz Ryd( 2p) 0.00008 2.04667 106 N 12 S Cor( 1S) 1.99937 -14.46169 107 N 12 S Val( 2S) 1.25146 -0.77662 108 N 12 S Ryd( 3S) 0.00022 1.20566 109 N 12 S Ryd( 4S) 0.00002 3.75692 110 N 12 px Val( 2p) 1.44558 -0.49499 111 N 12 px Ryd( 3p) 0.00381 1.17302 112 N 12 py Val( 2p) 1.31862 -0.48422 113 N 12 py Ryd( 3p) 0.00179 0.84384 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 2.31727 117 N 12 dxz Ryd( 3d) 0.00030 1.64975 118 N 12 dyz Ryd( 3d) 0.00089 1.70897 119 N 12 dx2y2 Ryd( 3d) 0.00072 2.47595 120 N 12 dz2 Ryd( 3d) 0.00052 2.10537 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.12239 1.99913 4.10940 0.01386 6.12239 C 2 -0.24103 1.99912 4.22860 0.01331 6.24103 C 3 0.07098 1.99918 3.91068 0.01916 5.92902 C 4 0.07101 1.99918 3.91066 0.01916 5.92899 C 5 -0.24104 1.99912 4.22860 0.01331 6.24104 H 6 0.29169 0.00000 0.70719 0.00113 0.70831 H 7 0.29718 0.00000 0.70179 0.00103 0.70282 H 8 0.28493 0.00000 0.71397 0.00110 0.71507 H 9 0.48278 0.00000 0.51476 0.00246 0.51722 H 10 0.28493 0.00000 0.71397 0.00110 0.71507 H 11 0.29718 0.00000 0.70179 0.00103 0.70282 N 12 -0.47622 1.99937 5.46756 0.00929 7.47622 ======================================================================= * Total * 1.00000 11.99510 29.90895 0.09595 42.00000 Natural Population -------------------------------------------------------- Core 11.99510 ( 99.9592% of 12) Valence 29.90895 ( 99.6965% of 30) Natural Minimal Basis 41.90405 ( 99.7716% of 42) Natural Rydberg Basis 0.09595 ( 0.2284% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.99)2p( 3.12)3p( 0.01) C 2 [core]2S( 0.99)2p( 3.24)3p( 0.01) C 3 [core]2S( 0.95)2p( 2.96)3p( 0.01) C 4 [core]2S( 0.95)2p( 2.96)3p( 0.01) C 5 [core]2S( 0.99)2p( 3.24)3p( 0.01) H 6 1S( 0.71) H 7 1S( 0.70) H 8 1S( 0.71) H 9 1S( 0.51) H 10 1S( 0.71) H 11 1S( 0.70) 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 39.15210 2.84790 6 12 0 3 3 3 0.47 2(2) 1.90 39.15210 2.84790 6 12 0 3 3 3 0.47 3(1) 1.80 39.52443 2.47557 6 13 0 2 2 3 0.47 4(2) 1.80 39.52446 2.47554 6 13 0 2 2 3 0.47 5(1) 1.70 39.52446 2.47554 6 13 0 2 2 3 0.47 6(2) 1.70 39.52443 2.47557 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 39.76606 2.23394 6 15 0 0 1 5 0.74 10(2) 1.50 40.77821 1.22179 6 15 0 0 0 3 0.47 11(3) 1.50 39.76592 2.23408 6 15 0 0 1 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 1.16104 ( 2.764% of 42) Rydberg non-Lewis 0.06074 ( 0.145% of 42) ================== ============================ Total non-Lewis 1.22179 ( 2.909% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98249) BD ( 1) C 1 - C 2 ( 49.74%) 0.7053* C 1 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 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 2. (1.98249) BD ( 1) C 1 - C 5 ( 49.74%) 0.7053* C 1 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 ( 50.26%) 0.7089* C 5 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 3. (1.54879) BD ( 2) C 1 - C 5 ( 45.73%) 0.6762* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0036 0.0000 -0.0241 -0.0101 0.0000 0.0000 ( 54.27%) 0.7367* C 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 0.9997 -0.0080 0.0000 -0.0086 0.0228 0.0000 0.0000 4. (1.98141) BD ( 1) C 1 - H 6 ( 64.63%) 0.8040* C 1 s( 31.07%)p 2.22( 68.90%)d 0.00( 0.03%) -0.0003 0.5573 0.0131 -0.0007 0.8298 -0.0198 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0153 -0.0101 ( 35.37%) 0.5947* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 -0.0242 0.0000 0.0000 5. (1.98297) BD ( 1) C 2 - C 3 ( 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 -0.0008 0.0320 0.0000 0.0000 0.0047 0.0000 0.0000 0.0179 -0.0119 ( 50.42%) 0.7100* C 3 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 6. (1.61445) BD ( 2) C 2 - C 3 ( 52.23%) 0.7227* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 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 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0175 0.0000 0.0196 -0.0153 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 0.3988 -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. (1.98154) BD ( 1) C 3 - H 8 ( 64.26%) 0.8016* C 3 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) -0.0004 0.5780 0.0180 -0.0017 -0.4694 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 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0128 -0.0209 0.0000 9. (1.98861) BD ( 1) C 3 - N 12 ( 36.68%) 0.6057* C 3 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0335 -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 10. (1.98297) BD ( 1) C 4 - C 5 ( 50.42%) 0.7100* C 4 s( 38.49%)p 1.60( 61.47%)d 0.00( 0.04%) -0.0001 0.6204 -0.0023 0.0030 0.7832 0.0046 -0.0140 -0.0331 0.0000 0.0000 0.0053 0.0000 0.0000 0.0168 -0.0095 ( 49.58%) 0.7042* C 5 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 11. (1.98154) BD ( 1) C 4 - H 10 ( 64.26%) 0.8016* C 4 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) 0.0004 -0.5780 -0.0180 0.0017 0.4693 -0.0193 0.6665 -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 12. (1.98861) BD ( 1) C 4 - N 12 ( 36.68%) 0.6057* C 4 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0335 -0.0013 -0.4043 -0.0563 0.7416 0.0277 0.0000 0.0000 -0.0252 0.0000 0.0000 -0.0185 -0.0179 ( 63.32%) 0.7957* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6047 -0.0037 0.0006 0.3659 -0.0187 -0.7069 -0.0132 0.0000 0.0000 -0.0107 0.0000 0.0000 -0.0059 -0.0115 13. (1.82447) BD ( 2) C 4 - N 12 ( 28.55%) 0.5343* C 4 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0132 0.0000 -0.0102 0.0394 0.0000 0.0000 ( 71.45%) 0.8453* N 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0036 0.0000 0.0128 -0.0077 0.0000 0.0000 14. (1.97822) BD ( 1) C 5 - H 11 ( 64.83%) 0.8052* C 5 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 11 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 0.0116 -0.0208 0.0000 15. (1.98629) BD ( 1) H 9 - N 12 ( 25.41%) 0.5041* H 9 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( 26.81%)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. (1.99914) CR ( 1) C 1 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 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. (1.99918) CR ( 1) C 3 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 19. (1.99918) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99913) CR ( 1) C 5 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 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. (0.00524) RY*( 1) C 1 s( 1.27%)p72.28( 91.68%)d 5.56( 7.06%) 0.0000 -0.0145 0.1099 0.0199 0.0361 0.9568 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.2641 0.0286 23. (0.00270) RY*( 2) C 1 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 0.1070 0.0000 0.0000 0.0000 0.0000 24. (0.00055) RY*( 3) C 1 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 25. (0.00015) RY*( 4) C 1 s( 91.71%)p 0.00( 0.24%)d 0.09( 8.05%) 0.0000 0.0053 0.9531 0.0931 -0.0228 -0.0435 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.2560 0.1224 26. (0.00010) RY*( 5) C 1 s( 0.00%)p 1.00( 1.20%)d82.26( 98.80%) 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 78.74%)d 0.27( 21.26%) 28. (0.00005) RY*( 7) C 1 s( 55.88%)p 0.02( 1.03%)d 0.77( 43.09%) 29. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 21.29%)d 3.70( 78.71%) 30. (0.00001) RY*( 9) C 1 s( 30.05%)p 0.21( 6.18%)d 2.12( 63.77%) 31. (0.00001) RY*(10) C 1 s( 21.12%)p 0.04( 0.91%)d 3.69( 77.97%) 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%)d10.33( 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 34. (0.00036) RY*( 3) C 2 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 -0.0801 0.0000 0.8278 -0.5553 0.0000 0.0000 35. (0.00023) RY*( 4) C 2 s( 86.06%)p 0.00( 0.27%)d 0.16( 13.67%) 0.0000 0.0025 0.9251 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. (0.00020) RY*( 5) C 2 s( 0.00%)p 1.00( 84.52%)d 0.18( 15.48%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9194 0.0000 -0.1539 -0.3621 -0.0001 0.0000 37. (0.00007) RY*( 6) C 2 s( 12.04%)p 0.14( 1.66%)d 7.17( 86.30%) 38. (0.00004) RY*( 7) C 2 s( 36.08%)p 0.03( 1.20%)d 1.74( 62.71%) 39. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 14.89%)d 5.72( 85.11%) 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( 55.49%)p 0.00( 0.05%)d 0.80( 44.46%) 42. (0.00574) RY*( 1) C 3 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 43. (0.00270) RY*( 2) C 3 s( 0.88%)p99.99( 97.05%)d 2.33( 2.06%) 0.0000 0.0152 0.0919 -0.0129 -0.0440 0.6333 -0.0409 0.7523 0.0000 0.0000 0.1246 0.0000 0.0000 -0.0563 0.0440 44. (0.00186) RY*( 3) C 3 s( 0.00%)p 1.00( 52.33%)d 0.91( 47.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0151 0.7232 0.0000 -0.4983 -0.4779 0.0000 0.0000 45. (0.00044) RY*( 4) C 3 s( 86.30%)p 0.01( 0.53%)d 0.15( 13.17%) 0.0000 0.0091 0.9284 0.0301 -0.0077 -0.0581 -0.0431 -0.0073 0.0000 0.0001 -0.3164 0.0001 0.0000 0.1592 0.0788 46. (0.00038) RY*( 5) C 3 s( 0.00%)p 1.00( 38.07%)d 1.63( 61.93%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 0.6170 0.0000 0.7773 0.1231 0.0000 0.0000 47. (0.00020) RY*( 6) C 3 s( 9.10%)p 0.17( 1.53%)d 9.82( 89.37%) 0.0000 -0.0014 0.2759 0.1219 0.0252 -0.0929 0.0186 -0.0755 0.0000 0.0000 0.3878 0.0000 0.0000 -0.8596 -0.0665 48. (0.00007) RY*( 7) C 3 s( 79.28%)p 0.02( 1.30%)d 0.24( 19.42%) 49. (0.00002) RY*( 8) C 3 s( 19.28%)p 0.39( 7.58%)d 3.79( 73.14%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 51. (0.00001) RY*(10) C 3 s( 5.06%)p 0.12( 0.60%)d18.66( 94.35%) 52. (0.00574) RY*( 1) C 4 s( 0.04%)p99.99( 91.67%)d99.99( 8.29%) 0.0000 -0.0087 0.0180 0.0048 -0.0160 -0.7469 -0.0406 -0.5975 0.0000 0.0000 -0.2477 0.0000 0.0000 0.1462 0.0120 53. (0.00295) RY*( 2) C 4 s( 0.00%)p 1.00( 52.65%)d 0.90( 47.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0334 0.7248 0.0000 -0.4967 0.4762 0.0000 0.0000 54. (0.00270) RY*( 3) C 4 s( 0.89%)p99.99( 97.05%)d 2.33( 2.06%) 0.0000 0.0152 0.0920 -0.0129 -0.0440 0.6334 0.0409 -0.7521 0.0000 -0.0001 -0.1246 0.0001 -0.0001 -0.0562 0.0440 55. (0.00044) RY*( 4) C 4 s( 86.29%)p 0.01( 0.54%)d 0.15( 13.17%) 0.0000 0.0091 0.9284 0.0301 -0.0077 -0.0581 0.0431 0.0074 0.0000 0.0000 0.3165 0.0000 0.0000 0.1592 0.0788 56. (0.00036) RY*( 5) C 4 s( 0.00%)p 1.00( 37.85%)d 1.64( 62.15%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 0.6152 0.0000 0.7786 -0.1239 0.0000 0.0000 57. (0.00020) RY*( 6) C 4 s( 9.10%)p 0.17( 1.53%)d 9.81( 89.36%) 0.0000 -0.0014 0.2760 0.1220 0.0252 -0.0930 -0.0186 0.0754 0.0000 0.0000 -0.3880 0.0000 0.0000 -0.8595 -0.0665 58. (0.00007) RY*( 7) C 4 s( 79.27%)p 0.02( 1.30%)d 0.25( 19.42%) 59. (0.00002) RY*( 8) C 4 s( 19.28%)p 0.39( 7.58%)d 3.79( 73.14%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 61. (0.00001) RY*(10) C 4 s( 5.06%)p 0.12( 0.60%)d18.66( 94.35%) 62. (0.00470) RY*( 1) C 5 s( 0.82%)p99.99( 93.00%)d 7.57( 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 63. (0.00237) RY*( 2) C 5 s( 0.07%)p99.99( 99.16%)d10.30( 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 -0.0721 -0.0077 64. (0.00036) RY*( 3) C 5 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 0.0337 0.0000 0.8026 0.5955 0.0000 0.0000 65. (0.00023) RY*( 4) C 5 s( 86.07%)p 0.00( 0.27%)d 0.16( 13.67%) 0.0000 0.0025 0.9252 0.0688 -0.0216 0.0232 0.0134 0.0385 0.0000 0.0001 -0.0447 -0.0001 0.0000 -0.3670 0.0016 66. (0.00019) RY*( 5) C 5 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 -0.0014 0.9222 0.0000 -0.2546 0.2910 0.0000 0.0000 67. (0.00007) RY*( 6) C 5 s( 12.04%)p 0.14( 1.66%)d 7.17( 86.30%) 68. (0.00004) RY*( 7) C 5 s( 36.08%)p 0.03( 1.20%)d 1.74( 62.72%) 69. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 14.89%)d 5.72( 85.11%) 70. (0.00001) RY*( 9) C 5 s( 9.46%)p 0.50( 4.76%)d 9.07( 85.79%) 71. (0.00001) RY*(10) C 5 s( 55.49%)p 0.00( 0.05%)d 0.80( 44.46%) 72. (0.00058) RY*( 1) H 6 s( 99.90%)p 0.00( 0.10%) -0.0010 0.9995 0.0311 0.0000 0.0000 73. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 75. (0.00001) RY*( 4) H 6 s( 0.16%)p99.99( 99.84%) 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. (0.00053) RY*( 1) H 8 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 -0.0251 0.0682 0.0000 81. (0.00008) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 82. (0.00003) RY*( 3) H 8 s( 0.06%)p99.99( 99.94%) 83. (0.00001) RY*( 4) H 8 s( 0.53%)p99.99( 99.47%) 84. (0.00145) RY*( 1) H 9 s(100.00%)p 0.00( 0.00%) 0.0066 1.0000 -0.0058 0.0000 0.0000 85. (0.00027) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 86. (0.00013) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 1.0000 0.0000 87. (0.00001) RY*( 4) H 9 s( 0.12%)p99.99( 99.88%) 88. (0.00053) RY*( 1) H 10 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 -0.0250 -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. (0.00048) RY*( 1) H 11 s( 99.93%)p 0.00( 0.07%) -0.0011 0.9996 0.0266 -0.0063 0.0000 93. (0.00008) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 94. (0.00005) RY*( 3) H 11 s( 0.05%)p99.99( 99.95%) 95. (0.00001) RY*( 4) H 11 s( 0.08%)p99.99( 99.92%) 96. (0.00346) RY*( 1) N 12 s( 0.37%)p99.99( 86.65%)d34.95( 12.98%) 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 -0.0436 97. (0.00148) RY*( 2) N 12 s( 0.00%)p 1.00( 92.18%)d 0.08( 7.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0137 0.9600 0.0000 0.0000 -0.2796 0.0000 0.0000 0.0001 0.0000 98. (0.00098) RY*( 3) N 12 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0721 0.0000 -0.0322 0.9968 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 0.4069 0.0790 0.0000 0.0000 100. (0.00015) RY*( 5) N 12 s( 74.77%)p 0.02( 1.50%)d 0.32( 23.73%) 0.0000 0.0073 0.8455 0.1811 0.0072 -0.1224 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.2284 0.4303 101. (0.00012) RY*( 6) N 12 s( 0.00%)p 1.00( 7.84%)d11.76( 92.16%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0198 -0.2793 0.0000 0.0000 -0.9600 0.0000 0.0000 0.0002 0.0002 102. (0.00001) RY*( 7) N 12 s( 99.48%)p 0.00( 0.00%)d 0.01( 0.52%) 103. (0.00002) RY*( 8) N 12 s( 5.71%)p 1.99( 11.38%)d14.52( 82.91%) 104. (0.00002) RY*( 9) N 12 s( 19.73%)p 0.02( 0.46%)d 4.04( 79.81%) 105. (0.00000) RY*(10) N 12 s( 0.00%)p 1.00( 16.67%)d 5.00( 83.33%) 106. (0.01389) BD*( 1) C 1 - C 2 ( 50.26%) 0.7089* C 1 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 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 107. (0.01389) BD*( 1) C 1 - C 5 ( 50.26%) 0.7089* C 1 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 ( 49.74%) -0.7053* C 5 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 108. (0.24956) BD*( 2) C 1 - C 5 ( 54.27%) 0.7367* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0036 0.0000 -0.0241 -0.0101 0.0000 0.0000 ( 45.73%) -0.6762* C 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 0.9997 -0.0080 0.0000 -0.0086 0.0228 0.0000 0.0000 109. (0.01065) BD*( 1) C 1 - H 6 ( 35.37%) 0.5947* C 1 s( 31.07%)p 2.22( 68.90%)d 0.00( 0.03%) 0.0003 -0.5573 -0.0131 0.0007 -0.8298 0.0198 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0153 0.0101 ( 64.63%) -0.8040* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0242 0.0000 0.0000 110. (0.01345) BD*( 1) C 2 - C 3 ( 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 -0.0008 0.0320 0.0000 0.0000 0.0047 0.0000 0.0000 0.0179 -0.0119 ( 49.58%) -0.7042* C 3 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 111. (0.23349) BD*( 2) C 2 - C 3 ( 47.77%) 0.6912* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 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 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0175 0.0000 -0.0196 0.0153 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 -0.3988 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. (0.00962) BD*( 1) C 3 - H 8 ( 35.74%) 0.5978* C 3 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) 0.0004 -0.5780 -0.0180 0.0017 0.4694 -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 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 -0.0128 0.0209 0.0000 114. (0.01982) BD*( 1) C 3 - N 12 ( 63.32%) 0.7957* C 3 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0335 -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 115. (0.01345) BD*( 1) C 4 - C 5 ( 49.58%) 0.7042* C 4 s( 38.49%)p 1.60( 61.47%)d 0.00( 0.04%) 0.0001 -0.6204 0.0023 -0.0030 -0.7832 -0.0046 0.0140 0.0331 0.0000 0.0000 -0.0053 0.0000 0.0000 -0.0168 0.0095 ( 50.42%) -0.7100* C 5 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 116. (0.00961) BD*( 1) C 4 - H 10 ( 35.74%) 0.5978* C 4 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) -0.0004 0.5780 0.0180 -0.0017 -0.4693 0.0193 -0.6665 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 117. (0.01981) BD*( 1) C 4 - N 12 ( 63.32%) 0.7957* C 4 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0335 -0.0013 -0.4043 -0.0563 0.7416 0.0277 0.0000 0.0000 -0.0252 0.0000 0.0000 -0.0185 -0.0179 ( 36.68%) -0.6057* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6047 -0.0037 0.0006 0.3659 -0.0187 -0.7069 -0.0132 0.0000 0.0000 -0.0107 0.0000 0.0000 -0.0059 -0.0115 118. (0.51968) BD*( 2) C 4 - N 12 ( 71.45%) 0.8453* C 4 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0132 0.0000 -0.0102 0.0394 0.0000 0.0000 ( 28.55%) -0.5343* N 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0036 0.0000 0.0128 -0.0077 0.0000 0.0000 119. (0.00994) BD*( 1) C 5 - H 11 ( 35.17%) 0.5930* C 5 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 11 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 -0.0116 0.0208 0.0000 120. (0.01424) BD*( 1) H 9 - N 12 ( 74.59%) 0.8637* H 9 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( 26.81%)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 90.0 120.0 90.0 116.7 3.3 90.0 303.7 3.7 2. BD ( 1) C 1 - C 5 90.0 240.0 90.0 243.3 3.3 90.0 56.3 3.7 3. BD ( 2) C 1 - C 5 90.0 240.0 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 180.9 90.0 177.9 3.0 90.0 3.4 2.5 6. BD ( 2) C 2 - C 3 90.0 180.9 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 3 - N 12 90.0 241.7 90.0 239.1 2.6 90.0 64.3 2.6 10. BD ( 1) C 4 - C 5 90.0 359.1 90.0 356.6 2.5 90.0 182.1 3.0 12. BD ( 1) C 4 - N 12 90.0 118.3 90.0 120.9 2.6 90.0 295.7 2.6 13. BD ( 2) C 4 - N 12 90.0 118.3 0.0 0.0 90.0 0.0 0.0 90.0 108. BD*( 2) C 1 - C 5 90.0 240.0 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 180.9 0.0 0.0 90.0 0.0 0.0 90.0 118. BD*( 2) C 4 - N 12 90.0 118.3 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 / 43. RY*( 2) C 3 1.68 1.35 0.043 1. BD ( 1) C 1 - C 2 / 62. RY*( 1) C 5 0.99 1.97 0.040 1. BD ( 1) C 1 - C 2 / 63. RY*( 2) C 5 1.11 1.42 0.036 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - C 5 1.68 1.27 0.041 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 6 0.95 1.21 0.030 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 1.78 1.27 0.043 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 7 1.21 1.21 0.034 1. BD ( 1) C 1 - C 2 /113. BD*( 1) C 3 - H 8 2.49 1.19 0.049 1. BD ( 1) C 1 - C 2 /119. BD*( 1) C 5 - H 11 2.18 1.21 0.046 2. BD ( 1) C 1 - C 5 / 32. RY*( 1) C 2 0.99 1.97 0.040 2. BD ( 1) C 1 - C 5 / 33. RY*( 2) C 2 1.11 1.42 0.036 2. BD ( 1) C 1 - C 5 / 54. RY*( 3) C 4 1.68 1.35 0.043 2. BD ( 1) C 1 - C 5 /106. BD*( 1) C 1 - C 2 1.68 1.27 0.041 2. BD ( 1) C 1 - C 5 /109. BD*( 1) C 1 - H 6 0.95 1.21 0.030 2. BD ( 1) C 1 - C 5 /112. BD*( 1) C 2 - H 7 2.18 1.21 0.046 2. BD ( 1) C 1 - C 5 /115. BD*( 1) C 4 - C 5 1.78 1.27 0.043 2. BD ( 1) C 1 - C 5 /116. BD*( 1) C 4 - H 10 2.49 1.19 0.049 2. BD ( 1) C 1 - C 5 /119. BD*( 1) C 5 - H 11 1.22 1.21 0.034 3. BD ( 2) C 1 - C 5 / 36. RY*( 5) C 2 1.07 1.04 0.034 3. BD ( 2) C 1 - C 5 / 56. RY*( 5) C 4 1.49 1.64 0.050 3. BD ( 2) C 1 - C 5 /111. BD*( 2) C 2 - C 3 16.09 0.27 0.062 3. BD ( 2) C 1 - C 5 /118. BD*( 2) C 4 - N 12 47.07 0.20 0.089 4. BD ( 1) C 1 - H 6 / 32. RY*( 1) C 2 1.09 1.79 0.039 4. BD ( 1) C 1 - H 6 / 62. RY*( 1) C 5 1.09 1.79 0.039 4. BD ( 1) C 1 - H 6 /106. BD*( 1) C 1 - C 2 0.75 1.08 0.026 4. BD ( 1) C 1 - H 6 /107. BD*( 1) C 1 - C 5 0.75 1.08 0.026 4. BD ( 1) C 1 - H 6 /110. BD*( 1) C 2 - C 3 3.73 1.09 0.057 4. BD ( 1) C 1 - H 6 /115. BD*( 1) C 4 - C 5 3.73 1.09 0.057 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.84 2.01 0.037 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.43 1.44 0.041 5. BD ( 1) C 2 - C 3 / 96. RY*( 1) N 12 0.66 2.36 0.035 5. BD ( 1) C 2 - C 3 / 97. RY*( 2) N 12 1.06 1.94 0.041 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 1.82 1.29 0.043 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 6 2.01 1.24 0.045 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 1.02 1.24 0.032 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - H 8 1.27 1.21 0.035 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - N 12 0.80 1.20 0.028 5. BD ( 1) C 2 - C 3 /120. BD*( 1) H 9 - N 12 2.65 1.17 0.050 6. BD ( 2) C 2 - C 3 / 27. RY*( 6) C 1 1.11 1.12 0.035 6. BD ( 2) C 2 - C 3 / 99. RY*( 4) N 12 1.21 1.17 0.037 6. BD ( 2) C 2 - C 3 /108. BD*( 2) C 1 - C 5 20.71 0.30 0.073 6. BD ( 2) C 2 - C 3 /111. BD*( 2) C 2 - C 3 1.31 0.29 0.018 6. BD ( 2) C 2 - C 3 /118. BD*( 2) C 4 - N 12 15.42 0.22 0.054 7. BD ( 1) C 2 - H 7 / 22. RY*( 1) C 1 1.17 1.80 0.041 7. BD ( 1) C 2 - H 7 / 42. RY*( 1) C 3 1.00 1.67 0.037 7. BD ( 1) C 2 - H 7 /106. BD*( 1) C 1 - C 2 0.97 1.08 0.029 7. BD ( 1) C 2 - H 7 /107. BD*( 1) C 1 - C 5 3.46 1.08 0.055 7. BD ( 1) C 2 - H 7 /110. BD*( 1) C 2 - C 3 0.87 1.09 0.027 7. BD ( 1) C 2 - H 7 /114. BD*( 1) C 3 - N 12 4.91 0.99 0.062 8. BD ( 1) C 3 - H 8 / 32. RY*( 1) C 2 1.30 1.82 0.044 8. BD ( 1) C 3 - H 8 / 96. RY*( 1) N 12 0.96 2.18 0.041 8. BD ( 1) C 3 - H 8 /106. BD*( 1) C 1 - C 2 3.31 1.12 0.054 8. BD ( 1) C 3 - H 8 /110. BD*( 1) C 2 - C 3 1.18 1.12 0.032 8. BD ( 1) C 3 - H 8 /117. BD*( 1) C 4 - N 12 5.21 1.02 0.065 9. BD ( 1) C 3 - N 12 / 33. RY*( 2) C 2 1.33 1.58 0.041 9. BD ( 1) C 3 - N 12 / 52. RY*( 1) C 4 1.99 2.02 0.057 9. BD ( 1) C 3 - N 12 / 54. RY*( 3) C 4 0.97 1.51 0.034 9. BD ( 1) C 3 - N 12 /110. BD*( 1) C 2 - C 3 0.88 1.43 0.032 9. BD ( 1) C 3 - N 12 /112. BD*( 1) C 2 - H 7 1.47 1.38 0.040 9. BD ( 1) C 3 - N 12 /116. BD*( 1) C 4 - H 10 1.30 1.35 0.037 9. BD ( 1) C 3 - N 12 /117. BD*( 1) C 4 - N 12 2.11 1.33 0.047 9. BD ( 1) C 3 - N 12 /120. BD*( 1) H 9 - N 12 0.74 1.31 0.028 10. BD ( 1) C 4 - C 5 / 22. RY*( 1) C 1 0.84 2.01 0.037 10. BD ( 1) C 4 - C 5 / 23. RY*( 2) C 1 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 /107. BD*( 1) C 1 - C 5 1.82 1.29 0.043 10. BD ( 1) C 4 - C 5 /109. BD*( 1) C 1 - H 6 2.01 1.24 0.045 10. BD ( 1) C 4 - C 5 /116. BD*( 1) C 4 - H 10 1.27 1.21 0.035 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - N 12 0.80 1.20 0.028 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.02 1.24 0.032 10. BD ( 1) C 4 - C 5 /120. BD*( 1) H 9 - N 12 2.65 1.17 0.050 11. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.30 1.82 0.044 11. BD ( 1) C 4 - H 10 / 96. RY*( 1) N 12 0.96 2.18 0.041 11. BD ( 1) C 4 - H 10 /107. BD*( 1) C 1 - C 5 3.31 1.12 0.054 11. BD ( 1) C 4 - H 10 /114. BD*( 1) C 3 - N 12 5.21 1.02 0.065 11. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 1.18 1.12 0.032 12. BD ( 1) C 4 - N 12 / 42. RY*( 1) C 3 1.99 2.02 0.057 12. BD ( 1) C 4 - N 12 / 43. RY*( 2) C 3 0.97 1.51 0.034 12. BD ( 1) C 4 - N 12 / 63. RY*( 2) C 5 1.33 1.58 0.041 12. BD ( 1) C 4 - N 12 /113. BD*( 1) C 3 - H 8 1.30 1.35 0.037 12. BD ( 1) C 4 - N 12 /114. BD*( 1) C 3 - N 12 2.11 1.33 0.047 12. BD ( 1) C 4 - N 12 /115. BD*( 1) C 4 - C 5 0.89 1.43 0.032 12. BD ( 1) C 4 - N 12 /119. BD*( 1) C 5 - H 11 1.46 1.38 0.040 12. BD ( 1) C 4 - N 12 /120. BD*( 1) H 9 - N 12 0.74 1.31 0.028 13. BD ( 2) C 4 - N 12 / 44. RY*( 3) C 3 2.48 1.58 0.059 13. BD ( 2) C 4 - N 12 / 66. RY*( 5) C 5 0.72 1.15 0.027 13. BD ( 2) C 4 - N 12 /108. BD*( 2) C 1 - C 5 6.98 0.40 0.048 13. BD ( 2) C 4 - N 12 /111. BD*( 2) C 2 - C 3 20.53 0.39 0.081 14. BD ( 1) C 5 - H 11 / 22. RY*( 1) C 1 1.17 1.80 0.041 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.00 1.67 0.037 14. BD ( 1) C 5 - H 11 /106. BD*( 1) C 1 - C 2 3.46 1.08 0.055 14. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 5 0.97 1.08 0.029 14. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.86 1.09 0.027 14. BD ( 1) C 5 - H 11 /117. BD*( 1) C 4 - N 12 4.91 0.99 0.062 15. BD ( 1) H 9 - N 12 / 42. RY*( 1) C 3 1.25 1.85 0.043 15. BD ( 1) H 9 - N 12 / 52. RY*( 1) C 4 1.25 1.85 0.043 15. BD ( 1) H 9 - N 12 /110. BD*( 1) C 2 - C 3 2.95 1.26 0.054 15. BD ( 1) H 9 - 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 1.72 10.79 0.121 16. CR ( 1) C 1 / 63. RY*( 2) C 5 1.72 10.79 0.121 16. CR ( 1) C 1 / 72. RY*( 1) H 6 0.55 10.66 0.069 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.63 10.64 0.073 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 7 0.60 10.58 0.072 16. CR ( 1) C 1 /115. BD*( 1) C 4 - C 5 0.63 10.64 0.073 16. CR ( 1) C 1 /119. BD*( 1) C 5 - H 11 0.61 10.58 0.072 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.65 10.78 0.119 17. CR ( 1) C 2 / 42. RY*( 1) C 3 0.74 11.22 0.081 17. CR ( 1) C 2 / 43. RY*( 2) C 3 0.91 10.71 0.088 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 - C 5 0.66 10.63 0.075 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 6 0.54 10.58 0.067 17. CR ( 1) C 2 /113. BD*( 1) C 3 - H 8 0.71 10.55 0.078 17. CR ( 1) C 2 /114. BD*( 1) C 3 - N 12 0.53 10.53 0.067 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.54 10.84 0.115 18. CR ( 1) C 3 / 80. RY*( 1) H 8 0.57 10.69 0.069 18. CR ( 1) C 3 / 97. RY*( 2) N 12 0.60 11.34 0.074 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.65 10.69 0.075 18. CR ( 1) C 3 /110. BD*( 1) C 2 - C 3 0.63 10.69 0.073 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 7 0.52 10.63 0.067 18. CR ( 1) C 3 /117. BD*( 1) C 4 - N 12 1.33 10.59 0.106 18. CR ( 1) C 3 /120. BD*( 1) H 9 - N 12 0.69 10.57 0.077 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.54 10.84 0.115 19. CR ( 1) C 4 / 88. RY*( 1) H 10 0.57 10.69 0.069 19. CR ( 1) C 4 / 97. RY*( 2) N 12 0.60 11.34 0.074 19. CR ( 1) C 4 /107. BD*( 1) C 1 - C 5 0.65 10.69 0.075 19. CR ( 1) C 4 /114. BD*( 1) C 3 - N 12 1.33 10.59 0.106 19. CR ( 1) C 4 /115. BD*( 1) C 4 - C 5 0.63 10.69 0.073 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.52 10.63 0.067 19. CR ( 1) C 4 /120. BD*( 1) H 9 - N 12 0.69 10.57 0.077 20. CR ( 1) C 5 / 23. RY*( 2) C 1 1.65 10.78 0.119 20. CR ( 1) C 5 / 52. RY*( 1) C 4 0.74 11.22 0.081 20. CR ( 1) C 5 / 54. RY*( 3) C 4 0.91 10.71 0.088 20. CR ( 1) C 5 / 92. RY*( 1) H 11 0.56 10.65 0.069 20. CR ( 1) C 5 /106. BD*( 1) C 1 - C 2 0.66 10.63 0.075 20. CR ( 1) C 5 /109. BD*( 1) C 1 - H 6 0.54 10.58 0.067 20. CR ( 1) C 5 /116. BD*( 1) C 4 - H 10 0.71 10.55 0.078 20. CR ( 1) C 5 /117. BD*( 1) C 4 - N 12 0.53 10.53 0.067 21. CR ( 1) N 12 / 43. RY*( 2) C 3 2.41 14.91 0.169 21. CR ( 1) N 12 / 54. RY*( 3) C 4 2.41 14.91 0.169 108. BD*( 2) C 1 - C 5 / 27. RY*( 6) C 1 1.50 0.82 0.089 108. BD*( 2) C 1 - C 5 / 66. RY*( 5) C 5 1.45 0.75 0.083 111. BD*( 2) C 2 - C 3 / 36. RY*( 5) C 2 1.46 0.77 0.087 111. BD*( 2) C 2 - C 3 / 46. RY*( 5) C 3 1.10 1.37 0.101 118. BD*( 2) C 4 - N 12 / 53. RY*( 2) C 4 3.76 1.25 0.120 118. BD*( 2) C 4 - N 12 / 66. RY*( 5) C 5 0.90 0.83 0.048 118. BD*( 2) C 4 - N 12 / 98. RY*( 3) N 12 0.88 1.95 0.072 118. BD*( 2) C 4 - N 12 / 99. RY*( 4) N 12 1.49 0.95 0.066 118. BD*( 2) C 4 - N 12 /108. BD*( 2) C 1 - C 5 50.25 0.08 0.090 118. BD*( 2) C 4 - N 12 /111. BD*( 2) C 2 - C 3 31.24 0.07 0.068 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6N) 1. BD ( 1) C 1 - C 2 1.98249 -0.90377 113(v),119(v),110(g),43(v) 107(g),112(g),63(v),62(v) 109(g) 2. BD ( 1) C 1 - C 5 1.98249 -0.90379 116(v),112(v),115(g),54(v) 106(g),119(g),33(v),32(v) 109(g) 3. BD ( 2) C 1 - C 5 1.54879 -0.44891 118(v),111(v),56(v),36(v) 4. BD ( 1) C 1 - H 6 1.98141 -0.71805 115(v),110(v),32(v),62(v) 107(g),106(g) 5. BD ( 1) C 2 - C 3 1.98297 -0.92649 120(v),109(v),106(g),23(v) 113(g),97(v),112(g),22(v) 114(g),96(v) 6. BD ( 2) C 2 - C 3 1.61445 -0.46666 108(v),118(v),99(v),111(g) 27(v) 7. BD ( 1) C 2 - H 7 1.97822 -0.71855 114(v),107(v),22(v),42(v) 106(g),110(g) 8. BD ( 1) C 3 - H 8 1.98154 -0.75116 117(v),106(v),32(v),110(g) 96(v) 9. BD ( 1) C 3 - N 12 1.98861 -1.06560 117(g),52(v),112(v),33(v) 116(v),54(v),110(g),120(g) 10. BD ( 1) C 4 - C 5 1.98297 -0.92647 120(v),109(v),107(g),23(v) 116(g),97(v),119(g),22(v) 117(g),96(v) 11. BD ( 1) C 4 - H 10 1.98154 -0.75116 114(v),107(v),62(v),115(g) 96(v) 12. BD ( 1) C 4 - N 12 1.98861 -1.06563 114(g),42(v),119(v),63(v) 113(v),43(v),115(g),120(g) 13. BD ( 2) C 4 - N 12 1.82447 -0.56812 111(v),108(v),44(v),66(v) 14. BD ( 1) C 5 - H 11 1.97822 -0.71855 117(v),106(v),22(v),52(v) 107(g),115(g) 15. BD ( 1) H 9 - N 12 1.98629 -0.89228 115(v),110(v),52(v),42(v) 16. CR ( 1) C 1 1.99914 -10.27397 63(v),33(v),110(v),115(v) 119(v),112(v),72(v) 17. CR ( 1) C 2 1.99913 -10.26482 23(v),43(v),42(v),113(v) 107(v),76(v),109(v),114(v) 18. CR ( 1) C 3 1.99918 -10.32333 33(v),117(v),120(v),106(v) 110(g),97(v),80(v),112(v) 19. CR ( 1) C 4 1.99918 -10.32333 63(v),114(v),120(v),107(v) 115(g),97(v),88(v),119(v) 20. CR ( 1) C 5 1.99913 -10.26482 23(v),54(v),52(v),116(v) 106(v),92(v),109(v),117(v) 21. CR ( 1) N 12 1.99937 -14.46219 54(v),43(v) 22. RY*( 1) C 1 0.00524 1.08102 23. RY*( 2) C 1 0.00270 0.51749 24. RY*( 3) C 1 0.00055 1.72730 25. RY*( 4) C 1 0.00015 0.92232 26. RY*( 5) C 1 0.00010 2.20840 27. RY*( 6) C 1 0.00010 0.65427 28. RY*( 7) C 1 0.00005 3.28337 29. RY*( 8) C 1 0.00000 1.45144 30. RY*( 9) C 1 0.00001 2.51621 31. RY*( 10) C 1 0.00001 2.43262 32. RY*( 1) C 2 0.00470 1.06703 33. RY*( 2) C 2 0.00237 0.51524 34. RY*( 3) C 2 0.00036 1.72453 35. RY*( 4) C 2 0.00023 1.06877 36. RY*( 5) C 2 0.00020 0.58730 37. RY*( 6) C 2 0.00007 2.11836 38. RY*( 7) C 2 0.00004 2.91432 39. RY*( 8) C 2 0.00000 1.53591 40. RY*( 9) C 2 0.00001 2.30968 41. RY*( 10) C 2 0.00001 3.00739 42. RY*( 1) C 3 0.00574 0.95547 43. RY*( 2) C 3 0.00270 0.44755 44. RY*( 3) C 3 0.00186 1.01598 45. RY*( 4) C 3 0.00044 0.92538 46. RY*( 5) C 3 0.00038 1.19226 47. RY*( 6) C 3 0.00020 2.04863 48. RY*( 7) C 3 0.00007 3.61292 49. RY*( 8) C 3 0.00002 2.35169 50. RY*( 9) C 3 0.00000 1.57813 51. RY*( 10) C 3 0.00001 2.12842 52. RY*( 1) C 4 0.00574 0.95546 53. RY*( 2) C 4 0.00295 1.00680 54. RY*( 3) C 4 0.00270 0.44754 55. RY*( 4) C 4 0.00044 0.92545 56. RY*( 5) C 4 0.00036 1.19588 57. RY*( 6) C 4 0.00020 2.04859 58. RY*( 7) C 4 0.00007 3.61289 59. RY*( 8) C 4 0.00002 2.35170 60. RY*( 9) C 4 0.00000 1.57812 61. RY*( 10) C 4 0.00001 2.12840 62. RY*( 1) C 5 0.00470 1.06703 63. RY*( 2) C 5 0.00237 0.51524 64. RY*( 3) C 5 0.00036 1.73015 65. RY*( 4) C 5 0.00023 1.06873 66. RY*( 5) C 5 0.00019 0.58182 67. RY*( 6) C 5 0.00007 2.11849 68. RY*( 7) C 5 0.00004 2.91423 69. RY*( 8) C 5 0.00000 1.53592 70. RY*( 9) C 5 0.00001 2.30969 71. RY*( 10) C 5 0.00001 3.00736 72. RY*( 1) H 6 0.00058 0.38832 73. RY*( 2) H 6 0.00006 2.04420 74. RY*( 3) H 6 0.00005 2.34668 75. RY*( 4) H 6 0.00001 2.83993 76. RY*( 1) H 7 0.00048 0.38900 77. RY*( 2) H 7 0.00008 2.04667 78. RY*( 3) H 7 0.00005 2.33962 79. RY*( 4) H 7 0.00001 2.83981 80. RY*( 1) H 8 0.00053 0.36215 81. RY*( 2) H 8 0.00008 2.02041 82. RY*( 3) H 8 0.00003 2.43343 83. RY*( 4) H 8 0.00001 2.70223 84. RY*( 1) H 9 0.00145 0.36028 85. RY*( 2) H 9 0.00027 2.02720 86. RY*( 3) H 9 0.00013 2.31334 87. RY*( 4) H 9 0.00001 2.81651 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 0.00048 0.38900 93. RY*( 2) H 11 0.00008 2.04667 94. RY*( 3) H 11 0.00005 2.33962 95. RY*( 4) H 11 0.00001 2.83981 96. RY*( 1) N 12 0.00346 1.43265 97. RY*( 2) N 12 0.00148 1.01372 98. RY*( 3) N 12 0.00098 1.70246 99. RY*( 4) N 12 0.00061 0.70219 100. RY*( 5) N 12 0.00015 1.27935 101. RY*( 6) N 12 0.00012 2.14157 102. RY*( 7) N 12 0.00001 3.72963 103. RY*( 8) N 12 0.00002 2.13691 104. RY*( 9) N 12 0.00002 2.13577 105. RY*( 10) N 12 0.00000 1.50481 106. BD*( 1) C 1 - C 2 0.01389 0.36481 107. BD*( 1) C 1 - C 5 0.01389 0.36485 108. BD*( 2) C 1 - C 5 0.24956 -0.16846 111(v),118(v),27(g),66(g) 109. BD*( 1) C 1 - H 6 0.01065 0.31018 110. BD*( 1) C 2 - C 3 0.01345 0.36727 111. BD*( 2) C 2 - C 3 0.23349 -0.17792 108(v),118(v),36(g),46(g) 112. BD*( 1) C 2 - H 7 0.00994 0.30954 113. BD*( 1) C 3 - H 8 0.00962 0.28659 114. BD*( 1) C 3 - N 12 0.01982 0.26866 115. BD*( 1) C 4 - C 5 0.01345 0.36723 116. BD*( 1) C 4 - H 10 0.00961 0.28659 117. BD*( 1) C 4 - N 12 0.01981 0.26870 118. BD*( 2) C 4 - N 12 0.51968 -0.24686 108(v),111(v),53(g),99(g) 66(v),98(g) 119. BD*( 1) C 5 - H 11 0.00994 0.30954 120. BD*( 1) H 9 - N 12 0.01424 0.24490 ------------------------------- Total Lewis 40.77821 ( 97.0910%) Valence non-Lewis 1.16104 ( 2.7644%) Rydberg non-Lewis 0.06074 ( 0.1446%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-14-33-2\SP\RB3LYP\6-31G(d,p)\C5H6N1(1+)\SCAN-USER-1\23-Ja n-2013\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=gri d=ultrafine\\pyridium optimization\\1,1\C,0,1.41550355,0.00011651,-0.0 0000236\C,0,0.71663438,1.21180185,-0.00000775\C,0,-0.66704796,1.190172 38,0.00001256\C,0,-0.66684508,-1.19027553,-0.00001092\C,0,0.71686535,- 1.21167001,0.00000801\H,0,2.50070606,0.00023979,0.00000232\H,0,1.23407 625,2.16377516,-0.00001359\H,0,-1.28570709,2.07936123,0.00001412\H,0,- 2.32591843,-0.00020374,-0.00000544\H,0,-1.28530557,-2.07960374,0.00000 546\H,0,1.23443145,-2.16357583,0.00001922\N,0,-1.30899203,-0.00012343, -0.00000276\\Version=EM64L-G09RevC.01\State=1-A\HF=-248.6680608\RMSD=7 .568e-09\Dipole=-0.7368246,-0.0000863,0.0000053\Quadrupole=5.5518347,2 .755576,-8.3074107,0.0003242,0.000004,-0.0000302\PG=C01 [X(C5H6N1)]\\@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 1 minutes 36.2 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 23 16:43:47 2013.