Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69545/Gau-14353.inp -scrdir=/home/scan-user-1/run/69545/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 14354. 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 21-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3654943.cx1b/rwf --------------------------------------------------- # 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; ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0. 1.19021 0.66694 C 0. 1.21171 -0.71674 C 0. 0. -1.41555 C 0. -1.21171 -0.71674 C 0. -1.19021 0.66694 H 0. 2.07948 1.28549 H 0. 2.16366 -1.23425 H 0. 0. -2.50075 H 0. -2.16366 -1.23425 H 0. -2.07948 1.28549 H 0. 0. 2.32594 N 0. 0. 1.30903 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.190208 0.666944 2 6 0 0.000000 1.211711 -0.716741 3 6 0 0.000000 0.000000 -1.415550 4 6 0 0.000000 -1.211711 -0.716741 5 6 0 0.000000 -1.190208 0.666944 6 1 0 0.000000 2.079482 1.285492 7 1 0 0.000000 2.163657 -1.234247 8 1 0 0.000000 0.000000 -2.500753 9 1 0 0.000000 -2.163657 -1.234247 10 1 0 0.000000 -2.079482 1.285492 11 1 0 0.000000 0.000000 2.325943 12 7 0 0.000000 0.000000 1.309026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383852 0.000000 3 C 2.398620 1.398777 0.000000 4 C 2.771967 2.423422 1.398777 0.000000 5 C 2.380416 2.771967 2.398620 1.383852 0.000000 6 H 1.083240 2.182192 3.408794 3.852387 3.327683 7 H 2.135914 1.083519 2.171240 3.414809 3.855248 8 H 3.383918 2.156604 1.085203 2.156604 3.383918 9 H 3.855248 3.414809 2.171240 1.083519 2.135914 10 H 3.327683 3.852387 3.408794 2.182192 1.083240 11 H 2.041782 3.275083 3.741493 3.275083 2.041782 12 N 1.352355 2.360503 2.724576 2.360503 1.352355 6 7 8 9 10 6 H 0.000000 7 H 2.521145 0.000000 8 H 4.319710 2.507080 0.000000 9 H 4.934908 4.327314 2.507080 0.000000 10 H 4.158964 4.934908 4.319710 2.521145 0.000000 11 H 2.325249 4.166097 4.826696 4.166097 2.325249 12 N 2.079615 3.339109 3.809779 3.339109 2.079615 11 12 11 H 0.000000 12 N 1.016917 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.190208 0.666944 2 6 0 0.000000 1.211711 -0.716741 3 6 0 0.000000 0.000000 -1.415550 4 6 0 0.000000 -1.211711 -0.716741 5 6 0 0.000000 -1.190208 0.666944 6 1 0 0.000000 2.079482 1.285492 7 1 0 0.000000 2.163657 -1.234247 8 1 0 0.000000 0.000000 -2.500753 9 1 0 0.000000 -2.163657 -1.234247 10 1 0 0.000000 -2.079482 1.285492 11 1 0 0.000000 0.000000 2.325943 12 7 0 0.000000 0.000000 1.309026 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831373 5.6655893 2.8618799 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 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 215.9890941845 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 52 12 18 38 NBsUse= 120 1.00D-06 NBFU= 52 12 18 38 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 (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. 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=27462685. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668073954 A.U. after 14 cycles Convg = 0.2713D-08 -V/T = 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.63690 -10.45806 -10.45805 -10.41808 -10.40823 Alpha occ. eigenvalues -- -10.40821 -1.21402 -1.02629 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79011 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65084 -0.64064 -0.57741 -0.57432 -0.50847 Alpha occ. eigenvalues -- -0.47885 Alpha virt. eigenvalues -- -0.25840 -0.22034 -0.12817 -0.07317 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06133 Alpha virt. eigenvalues -- 0.08176 0.09928 0.10519 0.22787 0.25359 Alpha virt. eigenvalues -- 0.31050 0.32158 0.34488 0.36223 0.38381 Alpha virt. eigenvalues -- 0.38783 0.39753 0.40259 0.41020 0.43118 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63204 0.64882 0.70355 0.71890 Alpha virt. eigenvalues -- 0.76126 0.78772 0.86487 0.90184 0.94544 Alpha virt. eigenvalues -- 0.96118 1.01904 1.05306 1.05611 1.17129 Alpha virt. eigenvalues -- 1.17287 1.19577 1.19721 1.22931 1.27448 Alpha virt. eigenvalues -- 1.49187 1.52415 1.55292 1.67951 1.68150 Alpha virt. eigenvalues -- 1.74586 1.75805 1.76373 1.76525 1.77668 Alpha virt. eigenvalues -- 1.81694 1.87605 1.91155 2.06880 2.08227 Alpha virt. eigenvalues -- 2.13626 2.15861 2.16482 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 2.45311 Alpha virt. eigenvalues -- 2.57583 2.60423 2.61723 2.83166 2.85817 Alpha virt. eigenvalues -- 2.90802 3.03108 3.03178 3.04327 3.17194 Alpha virt. eigenvalues -- 3.28350 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 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -14.63690 -10.45806 -10.45805 -10.41808 -10.40823 1 1 C 1S 0.00004 0.70202 0.70193 -0.00020 -0.00443 2 2S 0.00020 0.03497 0.03434 -0.00012 -0.00049 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00028 -0.00081 -0.00071 0.00003 -0.00001 5 2PZ 0.00017 0.00018 0.00032 0.00007 0.00026 6 3S -0.00029 -0.00893 -0.00548 -0.00196 0.00406 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00003 0.00052 -0.00194 0.00080 -0.00090 9 3PZ -0.00028 0.00389 -0.00059 0.00059 -0.00139 10 4XX -0.00002 -0.00675 -0.00698 -0.00004 -0.00004 11 4YY 0.00012 -0.00637 -0.00614 0.00001 -0.00014 12 4ZZ 0.00009 -0.00639 -0.00636 0.00006 -0.00033 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00002 -0.00011 -0.00015 0.00002 0.00001 16 2 C 1S 0.00000 0.00414 0.00412 0.02689 0.70199 17 2S 0.00009 -0.00012 0.00011 0.00081 0.03518 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.00003 -0.00001 0.00030 -0.00030 20 2PZ -0.00003 -0.00018 -0.00029 0.00013 0.00024 21 3S -0.00038 0.00444 -0.00032 0.00691 -0.01070 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00029 0.00026 0.00173 -0.00356 0.00200 24 3PZ -0.00014 0.00316 0.00036 0.00033 -0.00101 25 4XX 0.00000 -0.00013 -0.00009 -0.00045 -0.00677 26 4YY -0.00004 -0.00025 -0.00027 -0.00070 -0.00653 27 4ZZ -0.00008 -0.00028 -0.00035 -0.00060 -0.00644 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00006 -0.00002 0.00003 -0.00013 0.00000 31 3 C 1S 0.00000 0.00000 -0.00002 0.99208 0.00000 32 2S -0.00001 0.00000 -0.00038 0.04947 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00008 0.00000 0.00000 -0.00036 35 2PZ 0.00000 0.00000 -0.00003 0.00042 0.00000 36 3S 0.00043 0.00000 0.00295 -0.01749 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00142 0.00000 0.00000 0.00221 39 3PZ 0.00024 0.00000 0.00188 -0.00432 0.00000 40 4XX 0.00000 0.00000 -0.00011 -0.00952 0.00000 41 4YY -0.00001 0.00000 0.00011 -0.00907 0.00000 42 4ZZ -0.00001 0.00000 0.00013 -0.00910 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00009 0.00000 0.00000 -0.00015 46 4 C 1S 0.00000 -0.00414 0.00412 0.02689 -0.70199 47 2S 0.00009 0.00012 0.00011 0.00081 -0.03518 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00003 0.00001 -0.00030 -0.00030 50 2PZ -0.00003 0.00018 -0.00029 0.00013 -0.00024 51 3S -0.00038 -0.00444 -0.00032 0.00691 0.01070 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00029 0.00026 -0.00173 0.00356 0.00200 54 3PZ -0.00014 -0.00316 0.00036 0.00033 0.00101 55 4XX 0.00000 0.00013 -0.00009 -0.00045 0.00677 56 4YY -0.00004 0.00025 -0.00027 -0.00070 0.00653 57 4ZZ -0.00008 0.00028 -0.00035 -0.00060 0.00644 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00006 -0.00002 -0.00003 0.00013 0.00000 61 5 C 1S 0.00004 -0.70202 0.70193 -0.00020 0.00443 62 2S 0.00020 -0.03497 0.03434 -0.00012 0.00049 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00028 -0.00081 0.00071 -0.00003 -0.00001 65 2PZ 0.00017 -0.00018 0.00032 0.00007 -0.00026 66 3S -0.00029 0.00893 -0.00548 -0.00196 -0.00406 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00003 0.00052 0.00194 -0.00080 -0.00090 69 3PZ -0.00028 -0.00389 -0.00059 0.00059 0.00139 70 4XX -0.00002 0.00675 -0.00698 -0.00004 0.00004 71 4YY 0.00012 0.00637 -0.00614 0.00001 0.00014 72 4ZZ 0.00009 0.00639 -0.00636 0.00006 0.00033 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00002 -0.00011 0.00015 -0.00002 0.00001 76 6 H 1S -0.00003 -0.00046 -0.00018 -0.00002 0.00000 77 2S 0.00011 0.00030 0.00213 -0.00008 0.00021 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00008 0.00018 0.00013 0.00000 -0.00004 80 3PZ 0.00000 -0.00005 0.00002 -0.00003 -0.00003 81 7 H 1S 0.00000 -0.00004 -0.00008 0.00004 -0.00034 82 2S -0.00011 0.00017 -0.00045 0.00072 0.00066 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY -0.00002 -0.00008 -0.00008 -0.00006 0.00012 85 3PZ 0.00000 -0.00002 0.00004 0.00005 -0.00006 86 8 H 1S 0.00001 0.00000 0.00002 -0.00050 0.00000 87 2S 0.00005 0.00000 0.00064 0.00081 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00002 90 3PZ 0.00000 0.00000 -0.00002 -0.00019 0.00000 91 9 H 1S 0.00000 0.00004 -0.00008 0.00004 0.00034 92 2S -0.00011 -0.00017 -0.00045 0.00072 -0.00066 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00002 -0.00008 0.00008 0.00006 0.00012 95 3PZ 0.00000 0.00002 0.00004 0.00005 0.00006 96 10 H 1S -0.00003 0.00046 -0.00018 -0.00002 0.00000 97 2S 0.00011 -0.00030 0.00213 -0.00008 -0.00021 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY -0.00008 0.00018 -0.00013 0.00000 -0.00004 100 3PZ 0.00000 0.00005 0.00002 -0.00003 0.00003 101 11 H 1S 0.00032 0.00000 -0.00010 0.00003 0.00000 102 2S -0.00062 0.00000 -0.00047 0.00005 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00023 0.00000 0.00000 0.00006 105 3PZ -0.00003 0.00000 -0.00021 -0.00001 0.00000 106 12 N 1S 0.99262 0.00000 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0.02391 -0.02752 -0.03075 5 2PZ 0.00029 0.03445 -0.10840 -0.02219 0.08854 6 3S 0.00835 -0.00476 0.04729 0.16285 -0.15321 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00316 0.05020 -0.00814 0.01523 -0.01538 9 3PZ -0.00344 0.02106 -0.01543 -0.01128 0.01656 10 4XX -0.00012 -0.01141 -0.00280 -0.01412 0.00752 11 4YY -0.00009 0.00969 -0.00659 -0.00550 0.00311 12 4ZZ -0.00028 -0.00308 0.00608 0.00379 0.00459 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00003 -0.01034 0.00851 -0.00343 -0.00615 16 2 C 1S 0.70153 -0.03029 -0.11185 -0.09132 0.01050 17 2S 0.03535 0.05150 0.21888 0.18050 -0.02289 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00024 -0.01895 -0.07473 -0.00025 -0.08624 20 2PZ 0.00027 0.03052 -0.00032 0.07216 -0.16592 21 3S -0.01725 0.09453 0.12959 0.12691 -0.00088 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00517 -0.05004 -0.00219 -0.00746 -0.02309 24 3PZ -0.00290 0.02316 -0.00080 -0.00005 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0.00000 0.00000 0.00000 91 92 93 94 95 91 9 H 1S 0.21558 92 2S 0.08863 0.09361 93 3PX 0.00000 0.00000 0.00016 94 3PY 0.00000 0.00000 0.00000 0.00048 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 96 10 H 1S -0.00001 -0.00045 0.00000 0.00000 0.00000 97 2S -0.00059 -0.00197 0.00000 0.00000 -0.00004 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00010 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00011 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00010 0.00000 0.00000 0.00000 111 3S 0.00005 0.00107 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00010 0.00121 0.00000 0.00000 0.00000 114 3PZ 0.00004 0.00064 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.21570 97 2S 0.08464 0.08790 98 3PX 0.00000 0.00000 0.00017 99 3PY 0.00000 0.00000 0.00000 0.00046 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 101 11 H 1S -0.00003 -0.00111 0.00000 0.00000 0.00000 102 2S -0.00083 -0.00273 0.00000 -0.00003 -0.00001 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 105 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00020 0.00000 0.00000 0.00000 107 2S -0.00013 -0.00308 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY -0.00044 -0.00560 0.00000 0.00002 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00373 -0.01355 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 113 3PY -0.00368 -0.01173 0.00000 0.00016 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 115 4XX 0.00000 0.00010 0.00000 0.00000 0.00000 116 4YY 0.00022 0.00084 0.00000 0.00001 0.00000 117 4ZZ -0.00001 -0.00030 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 H 1S 0.20958 102 2S 0.05350 0.03990 103 3PX 0.00000 0.00000 0.00045 104 3PY 0.00000 0.00000 0.00000 0.00026 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00120 106 12 N 1S -0.00200 -0.00057 0.00000 0.00000 -0.00042 107 2S 0.03139 0.00420 0.00000 0.00000 0.00545 108 2PX 0.00000 0.00000 0.00239 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00167 0.00000 110 2PZ 0.09664 0.02508 0.00000 0.00000 0.00590 111 3S 0.06176 0.01223 0.00000 0.00000 0.00432 112 3PX 0.00000 0.00000 0.00263 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00114 0.00000 114 3PZ 0.07176 0.03134 0.00000 0.00000 0.00045 115 4XX -0.00089 -0.00049 0.00000 0.00000 -0.00011 116 4YY -0.00121 -0.00166 0.00000 0.00000 -0.00006 117 4ZZ 0.00384 0.00253 0.00000 0.00000 0.00003 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 -0.00009 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00007 0.00000 106 107 108 109 110 106 12 N 1S 2.05959 107 2S -0.02612 0.39515 108 2PX 0.00000 0.00000 0.58131 109 2PY 0.00000 0.00000 0.00000 0.51849 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.52731 111 3S -0.03648 0.36082 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.20246 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11396 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.12901 115 4XX -0.00044 -0.01098 0.00000 0.00000 0.00000 116 4YY -0.00077 -0.00246 0.00000 0.00000 0.00000 117 4ZZ -0.00072 -0.00389 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.56173 112 3PX 0.00000 0.26319 113 3PY 0.00000 0.00000 0.09684 114 3PZ 0.00000 0.00000 0.00000 0.12053 115 4XX -0.01306 0.00000 0.00000 0.00000 0.00096 116 4YY -0.00455 0.00000 0.00000 0.00000 0.00008 117 4ZZ -0.00324 0.00000 0.00000 0.00000 0.00007 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00146 117 4ZZ -0.00026 0.00134 118 4XY 0.00000 0.00000 0.00115 119 4XZ 0.00000 0.00000 0.00000 0.00026 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00096 Gross orbital populations: 1 1 1 C 1S 1.99174 2 2S 0.73180 3 2PX 0.54813 4 2PY 0.71276 5 2PZ 0.78621 6 3S 0.38606 7 3PX 0.34478 8 3PY 0.11011 9 3PZ 0.19903 10 4XX -0.02558 11 4YY 0.00198 12 4ZZ 0.00155 13 4XY 0.00630 14 4XZ 0.00668 15 4YZ 0.01980 16 2 C 1S 1.99192 17 2S 0.71805 18 2PX 0.55021 19 2PY 0.77758 20 2PZ 0.75381 21 3S 0.53748 22 3PX 0.38291 23 3PY 0.23988 24 3PZ 0.15722 25 4XX -0.02447 26 4YY 0.00227 27 4ZZ 0.00087 28 4XY 0.00312 29 4XZ 0.00403 30 4YZ 0.01058 31 3 C 1S 1.99196 32 2S 0.73011 33 2PX 0.49067 34 2PY 0.76741 35 2PZ 0.78440 36 3S 0.51121 37 3PX 0.34588 38 3PY 0.15094 39 3PZ 0.23857 40 4XX -0.02453 41 4YY 0.00055 42 4ZZ 0.00148 43 4XY 0.00532 44 4XZ 0.00283 45 4YZ 0.01170 46 4 C 1S 1.99192 47 2S 0.71805 48 2PX 0.55021 49 2PY 0.77758 50 2PZ 0.75381 51 3S 0.53748 52 3PX 0.38291 53 3PY 0.23988 54 3PZ 0.15722 55 4XX -0.02447 56 4YY 0.00227 57 4ZZ 0.00087 58 4XY 0.00312 59 4XZ 0.00403 60 4YZ 0.01058 61 5 C 1S 1.99174 62 2S 0.73180 63 2PX 0.54813 64 2PY 0.71276 65 2PZ 0.78621 66 3S 0.38606 67 3PX 0.34478 68 3PY 0.11011 69 3PZ 0.19903 70 4XX -0.02558 71 4YY 0.00198 72 4ZZ 0.00155 73 4XY 0.00630 74 4XZ 0.00668 75 4YZ 0.01980 76 6 H 1S 0.52516 77 2S 0.25050 78 3PX 0.00234 79 3PY 0.00690 80 3PZ 0.00368 81 7 H 1S 0.52521 82 2S 0.27208 83 3PX 0.00234 84 3PY 0.00736 85 3PZ 0.00349 86 8 H 1S 0.52692 87 2S 0.26959 88 3PX 0.00198 89 3PY 0.00177 90 3PZ 0.00909 91 9 H 1S 0.52521 92 2S 0.27208 93 3PX 0.00234 94 3PY 0.00736 95 3PZ 0.00349 96 10 H 1S 0.52516 97 2S 0.25050 98 3PX 0.00234 99 3PY 0.00690 100 3PZ 0.00368 101 11 H 1S 0.50273 102 2S 0.13005 103 3PX 0.00564 104 3PY 0.00339 105 3PZ 0.01615 106 12 N 1S 1.99167 107 2S 0.78056 108 2PX 0.85527 109 2PY 0.84465 110 2PZ 0.84860 111 3S 0.89272 112 3PX 0.57950 113 3PY 0.29379 114 3PZ 0.38781 115 4XX -0.02551 116 4YY 0.00441 117 4ZZ -0.00192 118 4XY 0.00943 119 4XZ 0.00179 120 4YZ 0.00970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.712269 0.544348 -0.034410 -0.035855 -0.053546 0.382043 2 C 0.544348 4.781386 0.514061 -0.018871 -0.035855 -0.024923 3 C -0.034410 0.514061 4.757841 0.514061 -0.034410 0.003233 4 C -0.035855 -0.018871 0.514061 4.781386 0.544348 0.000146 5 C -0.053546 -0.035855 -0.034410 0.544348 4.712269 0.003085 6 H 0.382043 -0.024923 0.003233 0.000146 0.003085 0.473718 7 H -0.034469 0.384673 -0.026766 0.003882 0.000292 -0.003081 8 H 0.004484 -0.034063 0.381155 -0.034063 0.004484 -0.000107 9 H 0.000292 0.003882 -0.026766 0.384673 -0.034469 0.000009 10 H 0.003085 0.000146 0.003233 -0.024923 0.382043 -0.000135 11 H -0.027776 0.003910 -0.000052 0.003910 -0.027776 -0.004808 12 N 0.360883 -0.013240 -0.042671 -0.013240 0.360883 -0.040610 7 8 9 10 11 12 1 C -0.034469 0.004484 0.000292 0.003085 -0.027776 0.360883 2 C 0.384673 -0.034063 0.003882 0.000146 0.003910 -0.013240 3 C -0.026766 0.381155 -0.026766 0.003233 -0.000052 -0.042671 4 C 0.003882 -0.034063 0.384673 -0.024923 0.003910 -0.013240 5 C 0.000292 0.004484 -0.034469 0.382043 -0.027776 0.360883 6 H -0.003081 -0.000107 0.000009 -0.000135 -0.004808 -0.040610 7 H 0.487335 -0.004562 -0.000109 0.000009 -0.000105 0.003386 8 H -0.004562 0.496696 -0.004562 -0.000107 0.000013 -0.000012 9 H -0.000109 -0.004562 0.487335 -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 0.357163 12 N 0.003386 -0.000012 0.003386 -0.040610 0.357163 6.537148 Mulliken atomic charges: 1 1 C 0.178652 2 C -0.105454 3 C -0.008509 4 C -0.105454 5 C 0.178652 6 H 0.211429 7 H 0.189515 8 H 0.190644 9 H 0.189515 10 H 0.211429 11 H 0.342048 12 N -0.472467 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390081 2 C 0.084061 3 C 0.182135 4 C 0.084061 5 C 0.390081 12 N -0.130418 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 433.1660 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8727 Tot= 1.8727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4045 YY= -20.5248 ZZ= -16.7626 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1739 YY= 3.7059 ZZ= 7.4680 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.2128 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7584 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8394 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.0055 YYYY= -204.3916 ZZZZ= -173.6007 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7607 XXZZ= -51.4851 YYZZ= -64.6984 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.159890941845D+02 E-N=-9.985013975336D+02 KE= 2.461911165742D+02 Symmetry A1 KE= 1.602107807284D+02 Symmetry A2 KE= 2.340144772999D+00 Symmetry B1 KE= 5.025401457686D+00 Symmetry B2 KE= 7.861478961507D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.636902 21.955750 2 (B2)--O -10.458060 15.881384 3 (A1)--O -10.458050 15.880040 4 (A1)--O -10.418084 15.880705 5 (B2)--O -10.408228 15.879624 6 (A1)--O -10.408214 15.881303 7 (A1)--O -1.214015 1.925826 8 (A1)--O -1.026294 1.624796 9 (B2)--O -0.993214 1.710519 10 (A1)--O -0.864057 1.613228 11 (B2)--O -0.859818 1.633168 12 (A1)--O -0.790108 1.277394 13 (B2)--O -0.705949 1.536507 14 (A1)--O -0.699526 1.384848 15 (A1)--O -0.665891 1.246210 16 (B2)--O -0.650839 1.253540 17 (B1)--O -0.640637 1.272483 18 (B2)--O -0.577415 1.412655 19 (A1)--O -0.574317 1.435290 20 (B1)--O -0.508466 1.240218 21 (A2)--O -0.478855 1.170072 22 (B1)--V -0.258405 1.578122 23 (A2)--V -0.220344 1.413753 24 (A1)--V -0.128168 1.051206 25 (B1)--V -0.073170 1.755264 26 (A1)--V -0.059814 1.099626 27 (B2)--V -0.043431 1.025841 28 (A1)--V -0.035299 1.469607 29 (B2)--V -0.004950 1.370032 30 (A1)--V 0.012020 1.303633 31 (A1)--V 0.061335 1.531569 32 (B2)--V 0.081758 1.730461 33 (B2)--V 0.099278 1.592553 34 (A1)--V 0.105192 1.609165 35 (B2)--V 0.227872 1.389470 36 (A1)--V 0.253594 1.889936 37 (B1)--V 0.310497 1.989842 38 (B2)--V 0.321575 2.108614 39 (A1)--V 0.344879 2.347363 40 (A1)--V 0.362227 2.141867 41 (A2)--V 0.383807 1.979098 42 (A1)--V 0.387830 2.139248 43 (B1)--V 0.397528 2.044992 44 (B2)--V 0.402588 2.230841 45 (A1)--V 0.410203 2.004475 46 (B2)--V 0.431181 2.384945 47 (A2)--V 0.457042 2.143271 48 (B1)--V 0.490036 2.277543 49 (B1)--V 0.590524 2.572862 50 (A1)--V 0.605657 2.748908 51 (B2)--V 0.611279 2.489838 52 (A1)--V 0.622641 2.474426 53 (A1)--V 0.632041 2.556487 54 (B2)--V 0.648819 2.414709 55 (B2)--V 0.703546 2.649134 56 (A1)--V 0.718899 2.443788 57 (A1)--V 0.761258 2.395684 58 (B2)--V 0.787715 2.633230 59 (B2)--V 0.864870 2.103441 60 (A1)--V 0.901842 2.262710 61 (A1)--V 0.945442 2.190988 62 (B2)--V 0.961176 2.311360 63 (A2)--V 1.019040 2.410583 64 (B1)--V 1.053061 2.375053 65 (A1)--V 1.056111 2.390348 66 (B1)--V 1.171289 2.512585 67 (A2)--V 1.172866 2.514243 68 (A2)--V 1.195769 2.565223 69 (B1)--V 1.197215 2.560602 70 (B2)--V 1.229306 2.504668 71 (A1)--V 1.274480 2.701042 72 (A1)--V 1.491869 2.802311 73 (A1)--V 1.524152 2.923483 74 (B2)--V 1.552919 3.146923 75 (B2)--V 1.679506 3.315519 76 (A1)--V 1.681503 3.307528 77 (A1)--V 1.745856 3.336637 78 (A2)--V 1.758050 3.035004 79 (A1)--V 1.763726 3.217265 80 (B1)--V 1.765253 3.038513 81 (B2)--V 1.776681 3.354638 82 (B1)--V 1.816938 2.999392 83 (B2)--V 1.876047 3.521750 84 (A1)--V 1.911547 3.632660 85 (B1)--V 2.068802 3.530574 86 (A2)--V 2.082273 3.568474 87 (B2)--V 2.136258 3.542401 88 (B1)--V 2.158609 3.273314 89 (A1)--V 2.164818 3.581235 90 (A2)--V 2.196052 3.329174 91 (B2)--V 2.201685 3.534267 92 (B1)--V 2.208062 3.340167 93 (B2)--V 2.225344 3.616201 94 (A1)--V 2.229176 3.865997 95 (A1)--V 2.264267 4.057174 96 (B2)--V 2.264840 3.995318 97 (A1)--V 2.279264 3.955646 98 (B2)--V 2.361667 3.924913 99 (A2)--V 2.393809 3.605637 100 (B1)--V 2.398263 3.622000 101 (A2)--V 2.453115 3.968631 102 (B1)--V 2.575830 3.863450 103 (B2)--V 2.604229 4.211360 104 (A1)--V 2.617233 4.348587 105 (A1)--V 2.831659 4.508699 106 (B2)--V 2.858174 4.520352 107 (A1)--V 2.908017 5.108324 108 (A1)--V 3.031079 5.214337 109 (B2)--V 3.031785 4.841066 110 (A1)--V 3.043266 4.924648 111 (B2)--V 3.171936 5.103481 112 (A1)--V 3.283496 5.580603 113 (B2)--V 3.321992 5.440654 114 (A1)--V 3.754431 6.116383 115 (A1)--V 3.864172 10.122476 116 (B2)--V 3.948378 10.123465 117 (A1)--V 3.982414 10.170740 118 (A1)--V 4.136697 9.764102 119 (B2)--V 4.223083 9.848914 120 (A1)--V 4.576019 9.877964 Total kinetic energy from orbitals= 2.461911165742D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 43764 in NPA, 58119 in NBO (1703935184 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 3.79144 5 C 1 px Val( 2p) 0.89274 -0.33293 6 C 1 px Ryd( 3p) 0.00124 0.38492 7 C 1 py Val( 2p) 0.99148 -0.24982 8 C 1 py Ryd( 3p) 0.00563 0.70087 9 C 1 pz Val( 2p) 1.07425 -0.26272 10 C 1 pz Ryd( 3p) 0.00665 0.53548 11 C 1 dxy Ryd( 3d) 0.00081 1.69423 12 C 1 dxz Ryd( 3d) 0.00068 1.70626 13 C 1 dyz Ryd( 3d) 0.00123 2.34514 14 C 1 dx2y2 Ryd( 3d) 0.00063 2.12552 15 C 1 dz2 Ryd( 3d) 0.00062 2.24171 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 0.97783 19 C 2 S Ryd( 4S) 0.00002 3.85860 20 C 2 px Val( 2p) 0.95415 -0.31078 21 C 2 px Ryd( 3p) 0.00024 0.42472 22 C 2 py Val( 2p) 1.19948 -0.26452 23 C 2 py Ryd( 3p) 0.00507 0.82210 24 C 2 pz Val( 2p) 1.08631 -0.25538 25 C 2 pz Ryd( 3p) 0.00477 0.60322 26 C 2 dxy Ryd( 3d) 0.00046 1.69916 27 C 2 dxz Ryd( 3d) 0.00040 1.72394 28 C 2 dyz Ryd( 3d) 0.00052 2.32710 29 C 2 dx2y2 Ryd( 3d) 0.00052 2.17771 30 C 2 dz2 Ryd( 3d) 0.00063 2.25329 31 C 3 S Cor( 1S) 1.99913 -10.27365 32 C 3 S Val( 2S) 0.99095 -0.39718 33 C 3 S Ryd( 3S) 0.00058 0.96777 34 C 3 S Ryd( 4S) 0.00003 3.85150 35 C 3 px Val( 2p) 0.84324 -0.30727 36 C 3 px Ryd( 3p) 0.00009 0.42492 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) 1.22952 -0.26778 40 C 3 pz Ryd( 3p) 0.00616 0.92302 41 C 3 dxy Ryd( 3d) 0.00046 1.72786 42 C 3 dxz Ryd( 3d) 0.00049 1.68096 43 C 3 dyz Ryd( 3d) 0.00070 2.23429 44 C 3 dx2y2 Ryd( 3d) 0.00040 2.19134 45 C 3 dz2 Ryd( 3d) 0.00072 2.30623 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 0.97783 49 C 4 S Ryd( 4S) 0.00002 3.85860 50 C 4 px Val( 2p) 0.95415 -0.31078 51 C 4 px Ryd( 3p) 0.00024 0.42472 52 C 4 py Val( 2p) 1.19948 -0.26452 53 C 4 py Ryd( 3p) 0.00507 0.82210 54 C 4 pz Val( 2p) 1.08631 -0.25538 55 C 4 pz Ryd( 3p) 0.00477 0.60322 56 C 4 dxy Ryd( 3d) 0.00046 1.69916 57 C 4 dxz Ryd( 3d) 0.00040 1.72394 58 C 4 dyz Ryd( 3d) 0.00052 2.32710 59 C 4 dx2y2 Ryd( 3d) 0.00052 2.17771 60 C 4 dz2 Ryd( 3d) 0.00063 2.25329 61 C 5 S Cor( 1S) 1.99918 -10.32287 62 C 5 S Val( 2S) 0.95220 -0.40570 63 C 5 S Ryd( 3S) 0.00159 0.76058 64 C 5 S Ryd( 4S) 0.00008 3.79144 65 C 5 px Val( 2p) 0.89274 -0.33293 66 C 5 px Ryd( 3p) 0.00124 0.38492 67 C 5 py Val( 2p) 0.99148 -0.24982 68 C 5 py Ryd( 3p) 0.00563 0.70087 69 C 5 pz Val( 2p) 1.07425 -0.26272 70 C 5 pz Ryd( 3p) 0.00665 0.53548 71 C 5 dxy Ryd( 3d) 0.00081 1.69423 72 C 5 dxz Ryd( 3d) 0.00068 1.70626 73 C 5 dyz Ryd( 3d) 0.00123 2.34514 74 C 5 dx2y2 Ryd( 3d) 0.00063 2.12552 75 C 5 dz2 Ryd( 3d) 0.00062 2.24171 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) 0.00008 2.02041 79 H 6 py Ryd( 2p) 0.00034 2.67545 80 H 6 pz Ryd( 2p) 0.00015 2.46344 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) 0.00008 2.04666 84 H 7 py Ryd( 2p) 0.00033 2.72983 85 H 7 pz Ryd( 2p) 0.00014 2.45240 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) 0.00006 2.04419 89 H 8 py Ryd( 2p) 0.00005 2.34666 90 H 8 pz Ryd( 2p) 0.00044 2.84069 91 H 9 S Val( 1S) 0.70179 -0.06342 92 H 9 S Ryd( 2S) 0.00048 0.39262 93 H 9 px Ryd( 2p) 0.00008 2.04666 94 H 9 py Ryd( 2p) 0.00033 2.72983 95 H 9 pz Ryd( 2p) 0.00014 2.45240 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) 0.00008 2.02041 99 H 10 py Ryd( 2p) 0.00034 2.67545 100 H 10 pz Ryd( 2p) 0.00015 2.46344 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) 0.00027 2.02720 104 H 11 py Ryd( 2p) 0.00013 2.31334 105 H 11 pz Ryd( 2p) 0.00062 2.82971 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) 1.45190 -0.48744 111 N 12 px Ryd( 3p) 0.00050 0.55153 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) 1.44558 -0.49499 115 N 12 pz Ryd( 3p) 0.00381 1.17309 116 N 12 dxy Ryd( 3d) 0.00089 1.70896 117 N 12 dxz Ryd( 3d) 0.00030 1.64976 118 N 12 dyz Ryd( 3d) 0.00052 2.31728 119 N 12 dx2y2 Ryd( 3d) 0.00052 2.23639 120 N 12 dz2 Ryd( 3d) 0.00071 2.34492 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.07099 1.99918 3.91067 0.01916 5.92901 C 2 -0.24104 1.99912 4.22860 0.01331 6.24104 C 3 -0.12240 1.99913 4.10941 0.01386 6.12240 C 4 -0.24104 1.99912 4.22860 0.01331 6.24104 C 5 0.07099 1.99918 3.91067 0.01916 5.92901 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 0.48278 0.00000 0.51475 0.00246 0.51722 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 39.52443 2.47557 6 13 0 2 2 3 0.47 4(2) 1.80 39.52443 2.47557 6 13 0 2 2 3 0.47 5(1) 1.70 39.52443 2.47557 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 39.76600 2.23400 6 15 0 0 1 5 0.74 10(2) 1.50 40.77814 1.22186 6 15 0 0 0 3 0.47 11(3) 1.50 39.76600 2.23400 6 15 0 0 1 5 0.74 12(4) 1.50 40.77814 1.22186 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 28.78302 ( 95.943% of 30) ================== ============================ Total Lewis 40.77814 ( 97.091% of 42) ----------------------------------------------------- Valence non-Lewis 1.16112 ( 2.765% of 42) Rydberg non-Lewis 0.06074 ( 0.145% of 42) ================== ============================ Total non-Lewis 1.22186 ( 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 0.0000 0.0000 -0.0141 -0.0331 0.7832 0.0046 0.0000 0.0000 -0.0053 -0.0002 -0.0193 ( 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 0.0000 0.0000 0.0008 -0.0320 -0.8145 -0.0194 0.0000 0.0000 0.0047 0.0014 -0.0215 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 0.0000 0.0000 0.6665 -0.0183 0.4694 -0.0193 0.0000 0.0000 0.0164 -0.0089 0.0030 ( 35.74%) 0.5978* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0000 -0.0209 -0.0128 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 0.0000 0.0000 -0.7416 -0.0277 0.4042 0.0563 0.0000 0.0000 -0.0252 -0.0247 -0.0070 ( 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 0.0000 0.0000 0.7069 0.0132 -0.3659 0.0187 0.0000 0.0000 -0.0107 -0.0129 0.0007 4. (1.82445) 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 0.9991 0.0132 0.0000 0.0000 0.0000 0.0000 -0.0394 0.0102 0.0000 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 0.9999 0.0036 0.0000 0.0000 0.0000 0.0000 0.0077 -0.0128 0.0000 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 0.0000 0.0000 -0.6898 0.0068 -0.4185 -0.0371 0.0000 0.0000 0.0122 -0.0159 -0.0045 ( 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 0.0000 0.0000 0.7063 0.0290 0.3935 -0.0234 0.0000 0.0000 0.0169 -0.0127 0.0005 6. (1.54876) 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 0.9997 -0.0080 0.0000 0.0000 0.0000 0.0000 -0.0228 0.0086 0.0000 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 0.9997 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0101 0.0241 0.0000 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 0.0000 0.0000 0.7228 -0.0181 -0.3988 0.0072 0.0000 0.0000 -0.0109 -0.0129 -0.0024 ( 35.17%) 0.5930* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 0.0000 -0.0208 0.0116 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 0.0000 0.0000 -0.7063 -0.0290 0.3935 -0.0234 0.0000 0.0000 -0.0169 -0.0127 0.0005 ( 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 0.0000 0.0000 0.6898 -0.0068 -0.4185 -0.0371 0.0000 0.0000 -0.0122 -0.0159 -0.0045 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 0.0000 0.0000 0.0000 0.0000 0.8298 -0.0198 0.0000 0.0000 0.0000 0.0011 -0.0183 ( 35.36%) 0.5947* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0000 0.0000 -0.0242 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 0.0000 0.0000 0.0008 -0.0320 0.8145 0.0194 0.0000 0.0000 0.0047 -0.0014 0.0215 ( 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 0.0000 0.0000 -0.0141 -0.0331 -0.7832 -0.0046 0.0000 0.0000 -0.0053 0.0002 0.0193 11. (1.61442) 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 0.9997 -0.0068 0.0000 0.0000 0.0000 0.0000 0.0159 0.0191 0.0000 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 0.9995 -0.0175 0.0000 0.0000 0.0000 0.0000 0.0153 -0.0196 0.0000 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 0.0000 0.0000 0.7228 -0.0181 0.3988 -0.0072 0.0000 0.0000 -0.0109 0.0129 0.0024 ( 35.17%) 0.5930* H 9 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 0.0000 -0.0208 -0.0116 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 0.0000 0.0000 0.6665 -0.0183 -0.4694 0.0193 0.0000 0.0000 0.0164 0.0089 -0.0030 ( 35.74%) 0.5978* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0000 -0.0209 0.0128 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 0.0000 0.0000 0.7416 0.0277 0.4042 0.0563 0.0000 0.0000 0.0252 -0.0247 -0.0070 ( 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 0.0000 0.0000 -0.7069 -0.0132 -0.3659 0.0187 0.0000 0.0000 0.0107 -0.0129 0.0007 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 0.0000 0.0000 -0.0342 ( 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 0.0000 0.0000 0.0000 0.0000 0.8553 -0.0091 0.0000 0.0000 0.0000 -0.0034 0.0153 16. (1.99918) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0002 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 0.0000 0.0000 0.0002 0.0000 -0.0001 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 0.0000 0.0000 0.0000 0.0000 -0.0002 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 0.0000 0.0000 -0.0002 0.0000 -0.0001 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 0.0000 0.0000 -0.0002 0.0000 0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0001 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 0.0000 0.0000 0.0406 0.5974 0.0159 0.7470 0.0000 0.0000 -0.2477 0.0835 0.1205 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 -0.0334 0.7247 0.0000 0.0000 0.0000 0.0000 -0.4763 0.4968 0.0000 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 0.0000 0.0000 -0.0408 0.7522 0.0440 -0.6333 0.0000 0.0000 -0.1246 0.0100 -0.0707 25. (0.00044) RY*( 4) C 1 s( 86.29%)p 0.01( 0.53%)d 0.15( 13.18%) 0.0000 0.0091 0.9284 0.0301 0.0000 0.0000 -0.0431 -0.0073 0.0077 0.0580 0.0000 0.0000 0.3166 0.1479 0.0985 26. (0.00036) RY*( 5) C 1 s( 0.00%)p 1.00( 37.86%)d 1.64( 62.14%) 0.0000 0.0000 0.0000 0.0000 -0.0047 -0.6153 0.0000 0.0000 0.0000 0.0000 -0.1239 0.7785 0.0000 0.0000 0.0000 27. (0.00020) RY*( 6) C 1 s( 9.11%)p 0.17( 1.53%)d 9.81( 89.36%) 0.0000 -0.0014 0.2761 0.1218 0.0000 0.0000 0.0186 -0.0754 -0.0252 0.0930 0.0000 0.0000 -0.3879 -0.4873 -0.7111 28. (0.00007) RY*( 7) C 1 s( 79.28%)p 0.02( 1.30%)d 0.24( 19.42%) 29. (0.00001) RY*( 8) C 1 s( 23.30%)p 0.26( 6.08%)d 3.03( 70.61%) 30. (0.00001) RY*( 9) C 1 s( 1.03%)p 2.04( 2.10%)d94.07( 96.87%) 31. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 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 0.0000 0.0000 0.0329 0.7789 -0.0091 -0.5676 0.0000 0.0000 0.1934 0.0942 0.1247 33. (0.00237) RY*( 2) C 2 s( 0.07%)p99.99( 99.16%)d10.35( 0.77%) 0.0000 -0.0020 0.0203 -0.0180 0.0000 0.0000 -0.0137 0.5861 -0.0387 0.8040 0.0000 0.0000 0.0491 -0.0427 -0.0586 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 0.0064 -0.0328 0.0000 0.0000 0.0000 0.0000 0.5953 0.8028 0.0000 0.0000 0.0000 35. (0.00023) RY*( 4) C 2 s( 86.07%)p 0.00( 0.27%)d 0.16( 13.67%) 0.0000 0.0025 0.9252 0.0688 0.0000 0.0000 -0.0134 -0.0385 0.0216 -0.0231 0.0000 0.0000 -0.0446 -0.1821 -0.3186 36. (0.00019) RY*( 5) C 2 s( 0.00%)p 1.00( 85.05%)d 0.18( 14.95%) 0.0000 0.0000 0.0000 0.0000 -0.0015 0.9222 0.0000 0.0000 0.0000 0.0000 -0.2916 0.2539 0.0000 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. (0.00001) RY*( 8) C 2 s( 10.06%)p 0.47( 4.76%)d 8.46( 85.17%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 14.90%)d 5.71( 85.10%) 41. (0.00001) RY*(10) C 2 s( 54.87%)p 0.00( 0.04%)d 0.82( 45.09%) 42. (0.00524) RY*( 1) C 3 s( 1.27%)p72.35( 91.68%)d 5.57( 7.06%) 0.0000 -0.0145 0.1098 0.0199 0.0000 0.0000 0.0000 0.0000 -0.0361 -0.9568 0.0000 0.0000 0.0000 -0.1073 -0.2430 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 0.0000 -0.0382 0.9935 0.0000 0.0000 0.0000 0.0000 -0.1069 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 -0.0102 0.0158 0.0000 0.0000 0.0000 0.0000 0.9998 0.0080 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0228 0.0434 0.0000 0.0000 0.0000 0.2340 0.1605 46. (0.00010) RY*( 5) C 3 s( 0.00%)p 1.00( 78.72%)d 0.27( 21.28%) 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.20%)d82.29( 98.80%) 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( 49.51%)p 0.02( 1.12%)d 1.00( 49.37%) 51. (0.00001) RY*(10) C 3 s( 1.68%)p 3.54( 5.96%)d54.91( 92.36%) 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 0.0000 0.0000 -0.0329 -0.7789 -0.0091 -0.5676 0.0000 0.0000 -0.1934 0.0942 0.1247 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 0.0000 0.0000 0.0137 -0.5861 -0.0387 0.8040 0.0000 0.0000 -0.0491 -0.0427 -0.0586 54. (0.00036) RY*( 3) C 4 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 0.0000 0.0000 0.0000 0.0000 -0.0065 0.0809 0.0000 0.0000 0.0000 0.0000 -0.5551 0.8278 0.0000 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 0.0000 0.0000 0.0134 0.0385 0.0216 -0.0231 0.0000 0.0000 0.0446 -0.1821 -0.3186 56. (0.00020) RY*( 5) C 4 s( 0.00%)p 1.00( 84.50%)d 0.18( 15.50%) 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9193 0.0000 0.0000 0.0000 0.0000 0.3626 0.1533 0.0000 0.0000 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. (0.00001) RY*( 8) C 4 s( 1.65%)p 2.59( 4.28%)d56.88( 94.07%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 14.90%)d 5.71( 85.10%) 61. (0.00001) RY*(10) C 4 s( 63.28%)p 0.01( 0.53%)d 0.57( 36.19%) 62. (0.00574) RY*( 1) C 5 s( 0.04%)p99.99( 91.67%)d99.99( 8.29%) 0.0000 -0.0087 0.0180 0.0048 0.0000 0.0000 -0.0406 -0.5974 0.0159 0.7470 0.0000 0.0000 0.2477 0.0835 0.1205 63. (0.00270) RY*( 2) C 5 s( 0.88%)p99.99( 97.05%)d 2.33( 2.06%) 0.0000 0.0152 0.0919 -0.0129 0.0000 0.0000 0.0408 -0.7522 0.0440 -0.6333 0.0000 0.0000 0.1246 0.0100 -0.0707 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 0.0151 0.7231 0.0000 0.0000 0.0000 0.0000 0.4779 0.4984 0.0000 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 0.0000 0.0000 0.0431 0.0073 0.0077 0.0580 0.0000 0.0000 -0.3166 0.1479 0.0985 66. (0.00038) RY*( 5) C 5 s( 0.00%)p 1.00( 38.08%)d 1.63( 61.92%) 0.0000 0.0000 0.0000 0.0000 0.0025 -0.6171 0.0000 0.0000 0.0000 0.0000 0.1230 0.7772 0.0000 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 0.0000 0.0000 -0.0186 0.0754 -0.0252 0.0930 0.0000 0.0000 0.3879 -0.4873 -0.7111 68. (0.00007) RY*( 7) C 5 s( 79.28%)p 0.02( 1.30%)d 0.24( 19.42%) 69. (0.00001) RY*( 8) C 5 s( 23.30%)p 0.26( 6.08%)d 3.03( 70.61%) 70. (0.00001) RY*( 9) C 5 s( 1.03%)p 2.04( 2.10%)d94.07( 96.87%) 71. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 72. (0.00053) RY*( 1) H 6 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 0.0000 0.0682 0.0251 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 0.0000 0.0063 -0.0266 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 0.0000 0.0000 -0.0311 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 0.0000 -0.0063 -0.0266 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 0.0000 -0.0682 0.0251 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 0.0000 0.0000 0.0058 93. (0.00027) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 94. (0.00013) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 -0.0255 -0.9305 0.0000 0.0000 0.0000 0.1411 0.3314 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 0.0000 -0.0137 0.9600 0.0000 0.0000 0.0000 0.0000 0.2795 0.0000 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 -0.0084 0.0719 0.0000 0.0000 0.0000 0.0000 0.9969 -0.0321 0.0000 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 -0.0079 0.9100 0.0000 0.0000 0.0000 0.0000 -0.0788 -0.4070 0.0000 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 0.0000 0.0000 0.0000 0.0000 -0.0072 0.1224 0.0000 0.0000 0.0000 0.4867 -0.0171 101. (0.00012) RY*( 6) N 12 s( 0.00%)p 1.00( 7.84%)d11.76( 92.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 -0.2792 0.0000 0.0000 0.0000 0.0000 0.9600 0.0000 0.0000 102. (0.00003) RY*( 7) N 12 s( 53.22%)p 0.06( 3.28%)d 0.82( 43.50%) 103. (0.00001) RY*( 8) N 12 s( 5.99%)p 1.30( 7.76%)d14.40( 86.25%) 104. (0.00000) RY*( 9) N 12 s( 0.00%)p 1.00( 16.68%)d 4.99( 83.32%) 105. (0.00000) RY*(10) N 12 s( 65.70%)p 0.01( 0.80%)d 0.51( 33.50%) 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 0.0000 0.0000 0.0141 0.0331 -0.7832 -0.0046 0.0000 0.0000 0.0053 0.0002 0.0193 ( 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 0.0000 0.0000 -0.0008 0.0320 0.8145 0.0194 0.0000 0.0000 -0.0047 -0.0014 0.0215 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 0.0000 0.0000 -0.6665 0.0183 -0.4694 0.0193 0.0000 0.0000 -0.0164 0.0089 -0.0030 ( 64.26%) -0.8016* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0000 0.0209 0.0128 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 0.0000 0.0000 -0.7416 -0.0277 0.4042 0.0563 0.0000 0.0000 -0.0252 -0.0247 -0.0070 ( 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 0.0000 0.0000 0.7069 0.0132 -0.3659 0.0187 0.0000 0.0000 -0.0107 -0.0129 0.0007 109. (0.51972) 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 0.9991 0.0132 0.0000 0.0000 0.0000 0.0000 -0.0394 0.0102 0.0000 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 0.9999 0.0036 0.0000 0.0000 0.0000 0.0000 0.0077 -0.0128 0.0000 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 0.0000 0.0000 0.6898 -0.0068 0.4185 0.0371 0.0000 0.0000 -0.0122 0.0159 0.0045 ( 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 0.0000 0.0000 -0.7063 -0.0290 -0.3935 0.0234 0.0000 0.0000 -0.0169 0.0127 -0.0005 111. (0.24958) 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 -0.9997 0.0080 0.0000 0.0000 0.0000 0.0000 0.0228 -0.0086 0.0000 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 -0.9997 0.0036 0.0000 0.0000 0.0000 0.0000 -0.0101 -0.0241 0.0000 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 0.0000 0.0000 -0.7228 0.0181 0.3988 -0.0072 0.0000 0.0000 0.0109 0.0129 0.0024 ( 64.83%) -0.8052* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 0.0000 0.0208 -0.0116 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 0.0000 0.0000 -0.7063 -0.0290 0.3935 -0.0234 0.0000 0.0000 -0.0169 -0.0127 0.0005 ( 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 0.0000 0.0000 0.6898 -0.0068 -0.4185 -0.0371 0.0000 0.0000 -0.0122 -0.0159 -0.0045 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 0.0000 0.0000 0.0000 0.0000 -0.8298 0.0198 0.0000 0.0000 0.0000 -0.0011 0.0183 ( 64.64%) -0.8040* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0000 0.0000 0.0242 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 0.0000 0.0000 0.0008 -0.0320 0.8145 0.0194 0.0000 0.0000 0.0047 -0.0014 0.0215 ( 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 0.0000 0.0000 -0.0141 -0.0331 -0.7832 -0.0046 0.0000 0.0000 -0.0053 0.0002 0.0193 116. (0.23350) 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 -0.9997 0.0068 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0191 0.0000 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 -0.9995 0.0175 0.0000 0.0000 0.0000 0.0000 -0.0153 0.0196 0.0000 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 0.0000 0.0000 -0.7228 0.0181 -0.3988 0.0072 0.0000 0.0000 0.0109 -0.0129 -0.0024 ( 64.83%) -0.8052* H 9 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 0.0000 0.0208 0.0116 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 0.0000 0.0000 -0.6665 0.0183 0.4694 -0.0193 0.0000 0.0000 -0.0164 -0.0089 0.0030 ( 64.26%) -0.8016* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0000 0.0209 -0.0128 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 0.0000 0.0000 0.7416 0.0277 0.4042 0.0563 0.0000 0.0000 0.0252 -0.0247 -0.0070 ( 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 0.0000 0.0000 -0.7069 -0.0132 -0.3659 0.0187 0.0000 0.0000 0.0107 -0.0129 0.0007 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 0.0000 0.0000 -0.0342 ( 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 0.0000 0.0000 0.0000 0.0000 0.8553 -0.0091 0.0000 0.0000 0.0000 -0.0034 0.0153 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 2 179.1 90.0 176.6 90.0 2.5 2.1 90.0 3.0 3. BD ( 1) C 1 - N 12 61.7 270.0 59.1 270.0 2.6 115.7 90.0 2.6 4. BD ( 2) C 1 - N 12 61.7 270.0 90.0 0.0 90.0 90.0 0.0 90.0 5. BD ( 1) C 2 - C 3 120.0 270.0 123.7 270.0 3.7 63.3 90.0 3.3 6. BD ( 2) C 2 - C 3 120.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 8. BD ( 1) C 3 - C 4 60.0 270.0 63.3 270.0 3.3 123.7 90.0 3.7 10. BD ( 1) C 4 - C 5 0.9 90.0 2.1 270.0 3.0 176.6 270.0 2.5 11. BD ( 2) C 4 - C 5 0.9 90.0 90.0 0.0 90.0 90.0 0.0 90.0 14. BD ( 1) C 5 - N 12 61.7 90.0 59.1 90.0 2.6 115.7 270.0 2.6 109. BD*( 2) C 1 - N 12 61.7 270.0 90.0 0.0 90.0 90.0 0.0 90.0 111. BD*( 2) C 2 - C 3 120.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 116. BD*( 2) C 4 - C 5 0.9 90.0 90.0 0.0 90.0 90.0 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 1.47 1.38 0.040 3. BD ( 1) C 1 - N 12 /118. BD*( 1) C 5 - H 10 1.30 1.35 0.037 3. BD ( 1) C 1 - N 12 /119. BD*( 1) C 5 - N 12 2.11 1.33 0.047 3. BD ( 1) C 1 - N 12 /120. BD*( 1) H 11 - N 12 0.74 1.31 0.028 4. BD ( 2) C 1 - N 12 / 36. RY*( 5) C 2 0.72 1.15 0.027 4. BD ( 2) C 1 - N 12 / 64. RY*( 3) C 5 2.48 1.58 0.059 4. BD ( 2) C 1 - N 12 /111. BD*( 2) C 2 - C 3 6.98 0.40 0.048 4. BD ( 2) C 1 - N 12 /116. BD*( 2) C 4 - C 5 20.53 0.39 0.081 5. BD ( 1) C 2 - C 3 / 24. RY*( 3) C 1 1.68 1.35 0.043 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.99 1.97 0.040 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.11 1.42 0.036 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 1.78 1.27 0.043 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - H 6 2.49 1.19 0.049 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 1.21 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 0.87 1.09 0.027 7. BD ( 1) C 2 - H 7 /108. BD*( 1) C 1 - N 12 4.91 0.99 0.062 7. BD ( 1) C 2 - H 7 /110. BD*( 1) C 2 - C 3 0.97 1.08 0.029 7. BD ( 1) C 2 - H 7 /113. BD*( 1) C 3 - C 4 3.46 1.08 0.055 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.99 1.97 0.040 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.11 1.42 0.036 8. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.68 1.35 0.043 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 1.68 1.27 0.041 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 7 2.18 1.21 0.046 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 8 0.95 1.21 0.030 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 1.78 1.27 0.043 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 9 1.21 1.21 0.034 8. BD ( 1) C 3 - C 4 /118. BD*( 1) C 5 - H 10 2.49 1.19 0.049 9. BD ( 1) C 3 - H 8 / 32. RY*( 1) C 2 1.09 1.79 0.039 9. BD ( 1) C 3 - H 8 / 52. RY*( 1) C 4 1.09 1.79 0.039 9. BD ( 1) C 3 - H 8 /106. BD*( 1) C 1 - C 2 3.73 1.09 0.057 9. BD ( 1) C 3 - H 8 /110. BD*( 1) C 2 - C 3 0.75 1.08 0.026 9. BD ( 1) C 3 - H 8 /113. BD*( 1) C 3 - C 4 0.75 1.08 0.026 9. BD ( 1) C 3 - H 8 /115. BD*( 1) C 4 - C 5 3.73 1.09 0.057 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.84 2.01 0.037 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.43 1.44 0.041 10. BD ( 1) C 4 - C 5 / 96. RY*( 1) N 12 0.66 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 2.65 1.17 0.050 11. BD ( 2) C 4 - C 5 / 46. RY*( 5) C 3 1.11 1.12 0.035 11. BD ( 2) C 4 - C 5 / 99. RY*( 4) N 12 1.21 1.17 0.037 11. BD ( 2) C 4 - C 5 /109. BD*( 2) C 1 - N 12 15.42 0.22 0.054 11. BD ( 2) C 4 - C 5 /111. BD*( 2) C 2 - C 3 20.71 0.30 0.073 11. BD ( 2) C 4 - C 5 /116. BD*( 2) C 4 - C 5 1.31 0.29 0.018 12. BD ( 1) C 4 - H 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 0.073 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 7 0.60 10.58 0.072 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.63 10.64 0.073 18. CR ( 1) C 3 /117. BD*( 1) C 4 - H 9 0.60 10.58 0.072 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.65 10.78 0.119 19. CR ( 1) C 4 / 62. RY*( 1) C 5 0.74 11.22 0.081 19. CR ( 1) C 4 / 63. RY*( 2) C 5 0.91 10.71 0.088 19. CR ( 1) C 4 / 84. RY*( 1) H 9 0.56 10.65 0.069 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.65 10.63 0.075 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 8 0.54 10.58 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 50.26 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 / 46. RY*( 5) 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 -0.92649 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 -1.06561 119(g),62(v),112(v),33(v) 118(v),63(v),106(g),120(g) 4. BD ( 2) C 1 - N 12 1.82445 -0.56812 116(v),111(v),64(v),36(v) 5. BD ( 1) C 2 - C 3 1.98249 -0.90378 107(v),117(v),106(g),24(v) 113(g),112(g),53(v),52(v) 114(g) 6. BD ( 2) C 2 - C 3 1.54876 -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 -0.90378 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 -0.92649 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 1.61442 -0.46666 111(v),109(v),99(v),116(g) 46(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 -1.06561 108(g),22(v),117(v),53(v) 107(v),24(v),115(g),120(g) 15. BD ( 1) H 11 - N 12 1.98630 -0.89230 106(v),115(v),22(v),62(v) 16. CR ( 1) C 1 1.99918 -10.32332 33(v),119(v),120(v),110(v) 106(g),97(v),72(v),112(v) 17. CR ( 1) C 2 1.99913 -10.26482 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 -14.46219 24(v),63(v) 22. RY*( 1) C 1 0.00574 0.95545 23. RY*( 2) C 1 0.00295 1.00696 24. RY*( 3) C 1 0.00270 0.44757 25. RY*( 4) C 1 0.00044 0.92556 26. RY*( 5) C 1 0.00036 1.19575 27. RY*( 6) C 1 0.00020 2.04846 28. RY*( 7) C 1 0.00007 3.61292 29. RY*( 8) C 1 0.00001 2.35676 30. RY*( 9) C 1 0.00001 2.12333 31. RY*( 10) C 1 0.00000 1.57810 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 1.06872 36. RY*( 5) C 2 0.00019 0.58185 37. RY*( 6) C 2 0.00007 2.11824 38. RY*( 7) C 2 0.00004 2.91467 39. RY*( 8) C 2 0.00001 2.32005 40. RY*( 9) C 2 0.00000 1.53581 41. RY*( 10) C 2 0.00001 2.99682 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 0.65448 47. RY*( 6) C 3 0.00010 2.20842 48. RY*( 7) C 3 0.00005 3.28306 49. RY*( 8) C 3 0.00000 1.45122 50. RY*( 9) C 3 0.00001 2.81899 51. RY*( 10) C 3 0.00001 2.13007 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 1.72437 55. RY*( 4) C 4 0.00023 1.06872 56. RY*( 5) C 4 0.00020 0.58756 57. RY*( 6) C 4 0.00007 2.11824 58. RY*( 7) C 4 0.00004 2.91467 59. RY*( 8) C 4 0.00001 2.17011 60. RY*( 9) C 4 0.00000 1.53581 61. RY*( 10) C 4 0.00001 3.14676 62. RY*( 1) C 5 0.00574 0.95545 63. RY*( 2) C 5 0.00270 0.44757 64. RY*( 3) C 5 0.00186 1.01617 65. RY*( 4) C 5 0.00044 0.92556 66. RY*( 5) C 5 0.00038 1.19210 67. RY*( 6) C 5 0.00020 2.04846 68. RY*( 7) C 5 0.00007 3.61292 69. RY*( 8) C 5 0.00001 2.35676 70. RY*( 9) C 5 0.00001 2.12333 71. RY*( 10) C 5 0.00000 1.57810 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 2.43342 75. RY*( 4) H 6 0.00001 2.70224 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 2.83993 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 2.33962 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 1.70248 99. RY*( 4) N 12 0.00061 0.70224 100. RY*( 5) N 12 0.00015 1.27930 101. RY*( 6) N 12 0.00012 2.14162 102. RY*( 7) N 12 0.00003 2.60769 103. RY*( 8) N 12 0.00001 2.17033 104. RY*( 9) N 12 0.00000 1.50474 105. RY*( 10) N 12 0.00000 3.22440 106. BD*( 1) C 1 - C 2 0.01345 0.36727 107. BD*( 1) C 1 - H 6 0.00961 0.28659 108. BD*( 1) C 1 - N 12 0.01982 0.26867 109. BD*( 2) C 1 - N 12 0.51972 -0.24687 111(v),116(v),23(g),99(g) 36(v),98(g) 110. BD*( 1) C 2 - C 3 0.01389 0.36482 111. BD*( 2) C 2 - C 3 0.24958 -0.16847 116(v),109(v),46(g),36(g) 112. BD*( 1) C 2 - H 7 0.00994 0.30953 113. BD*( 1) C 3 - C 4 0.01389 0.36482 114. BD*( 1) C 3 - H 8 0.01065 0.31018 115. BD*( 1) C 4 - C 5 0.01345 0.36727 116. BD*( 2) C 4 - C 5 0.23350 -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 0.26867 120. BD*( 1) H 11 - N 12 0.01424 0.24492 ------------------------------- Total Lewis 40.77814 ( 97.0908%) Valence non-Lewis 1.16112 ( 2.7646%) 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\21-Ja n-2013\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\Title C ard Required\\1,1\C,0,0.,1.190208,0.666944\C,0,0.,1.211711,-0.716741\C ,0,0.,0.,-1.41555\C,0,0.,-1.211711,-0.716741\C,0,0.,-1.190208,0.666944 \H,0,0.,2.079482,1.285492\H,0,0.,2.163657,-1.234247\H,0,0.,0.,-2.50075 3\H,0,0.,-2.163657,-1.234247\H,0,0.,-2.079482,1.285492\H,0,0.,0.,2.325 943\N,0,0.,0.,1.309026\\Version=EM64L-G09RevC.01\State=1-A1\HF=-248.66 8074\RMSD=2.713e-09\Dipole=0.,0.,0.736784\Quadrupole=-8.30752,2.755213 6,5.5523064,0.,0.,0.\PG=C02V [C2(H1C1N1H1),SGV(C4H4)]\\@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 0 minutes 58.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 13:32:57 2013.