Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66682/Gau-22468.inp -scrdir=/home/scan-user-1/run/66682/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 22469. 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 22-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2974803.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 1.41555 0.00013 0. C 0.71661 1.21178 -0.00001 C -0.66706 1.19015 0.00001 C -0.66683 -1.19027 -0.00001 C 0.71687 -1.21164 0.00001 H 2.50075 0.00027 0. H 1.23405 2.16376 -0.00001 H -1.28571 2.07935 0.00001 H -2.32595 -0.00023 -0.00001 H -1.28527 -2.07961 0.00001 H 1.23446 -2.16354 0.00002 N -1.30903 -0.00014 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415548 0.000131 -0.000002 2 6 0 0.716613 1.211781 -0.000008 3 6 0 -0.667057 1.190150 0.000013 4 6 0 -0.666831 -1.190265 -0.000011 5 6 0 0.716870 -1.211635 0.000008 6 1 0 2.500752 0.000267 0.000002 7 1 0 1.234053 2.163762 -0.000014 8 1 0 -1.285713 2.079347 0.000014 9 1 0 -2.325947 -0.000229 -0.000005 10 1 0 -1.285269 -2.079615 0.000006 11 1 0 1.234455 -2.163539 0.000019 12 7 0 -1.309028 -0.000137 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398787 0.000000 3 C 2.398622 1.383839 0.000000 4 C 2.398613 2.771956 2.380415 0.000000 5 C 1.398759 2.423416 2.771971 1.383866 0.000000 6 H 1.085204 2.156599 3.383908 3.383925 2.156604 7 H 2.171230 1.083518 2.135917 3.855238 3.414789 8 H 3.408805 2.182196 1.083239 3.327668 3.852389 9 H 3.741495 3.275079 2.041793 2.041777 3.275094 10 H 3.408776 3.852378 3.327694 1.083240 2.182189 11 H 2.171235 3.414813 3.855253 2.135919 1.083520 12 N 2.724576 2.360501 1.352372 1.352339 2.360506 6 7 8 9 10 6 H 0.000000 7 H 2.507037 0.000000 8 H 4.319710 2.521180 0.000000 9 H 4.826699 4.166108 2.325236 0.000000 10 H 4.319706 4.934899 4.158962 2.325265 0.000000 11 H 2.507103 4.327301 4.934909 4.166098 2.521121 12 N 3.809780 3.339120 2.079615 1.016919 2.079614 11 12 11 H 0.000000 12 N 3.339104 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 1.415548 0.000130 -0.000002 2 6 0 0.716614 1.211780 -0.000008 3 6 0 -0.667056 1.190150 0.000013 4 6 0 -0.666832 -1.190265 -0.000011 5 6 0 0.716869 -1.211636 0.000008 6 1 0 2.500752 0.000265 0.000002 7 1 0 1.234055 2.163761 -0.000014 8 1 0 -1.285711 2.079348 0.000014 9 1 0 -2.325947 -0.000227 -0.000005 10 1 0 -1.285270 -2.079614 0.000006 11 1 0 1.234454 -2.163540 0.000019 12 7 0 -1.309028 -0.000136 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831550 5.6655850 2.8618832 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 215.9891991357 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462199. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668073955 A.U. after 14 cycles Convg = 0.2680D-08 -V/T = 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.63690 -10.45806 -10.45805 -10.41808 -10.40823 Alpha occ. eigenvalues -- -10.40821 -1.21402 -1.02630 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79011 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65084 -0.64064 -0.57741 -0.57432 -0.50847 Alpha occ. eigenvalues -- -0.47885 Alpha virt. eigenvalues -- -0.25840 -0.22034 -0.12817 -0.07317 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06133 Alpha virt. eigenvalues -- 0.08176 0.09928 0.10519 0.22787 0.25359 Alpha virt. eigenvalues -- 0.31050 0.32158 0.34488 0.36223 0.38381 Alpha virt. eigenvalues -- 0.38783 0.39753 0.40259 0.41020 0.43118 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63204 0.64882 0.70355 0.71890 Alpha virt. eigenvalues -- 0.76126 0.78772 0.86487 0.90184 0.94544 Alpha virt. eigenvalues -- 0.96118 1.01904 1.05306 1.05611 1.17129 Alpha virt. eigenvalues -- 1.17287 1.19577 1.19721 1.22931 1.27448 Alpha virt. eigenvalues -- 1.49187 1.52415 1.55292 1.67951 1.68150 Alpha virt. eigenvalues -- 1.74586 1.75805 1.76373 1.76526 1.77668 Alpha virt. eigenvalues -- 1.81694 1.87605 1.91155 2.06880 2.08228 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 2.45312 Alpha virt. eigenvalues -- 2.57583 2.60423 2.61724 2.83166 2.85817 Alpha virt. eigenvalues -- 2.90802 3.03108 3.03179 3.04327 3.17194 Alpha virt. eigenvalues -- 3.28349 3.32199 3.75443 3.86417 3.94838 Alpha virt. eigenvalues -- 3.98242 4.13670 4.22308 4.57602 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.63690 -10.45806 -10.45805 -10.41808 -10.40823 1 1 C 1S 0.00000 0.00000 -0.00002 0.99208 -0.00016 2 2S -0.00001 -0.00006 -0.00037 0.04947 -0.00001 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 0.00048 0.00291 -0.01749 0.00006 7 3PX -0.00024 -0.00031 -0.00185 0.00432 -0.00003 8 3PY 0.00000 -0.00140 0.00023 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 -0.00002 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 -0.00341 0.00474 0.02689 -0.69911 17 2S 0.00009 0.00014 0.00009 0.00081 -0.03503 18 2PX 0.00003 -0.00013 0.00032 -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 0.00041 0.00691 0.01063 22 3PX 0.00014 0.00306 -0.00087 -0.00033 -0.00100 23 3PY 0.00029 0.00003 0.00175 -0.00355 -0.00197 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00008 0.00022 -0.00039 -0.00060 0.00642 26 4YY -0.00004 0.00020 -0.00031 -0.00070 0.00651 27 4ZZ 0.00000 0.00011 -0.00011 -0.00045 0.00674 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 -0.57796 0.80716 -0.00020 0.00441 32 2S 0.00020 -0.02889 0.03959 -0.00012 0.00049 33 2PX -0.00017 0.00012 -0.00035 -0.00007 0.00026 34 2PY -0.00028 0.00068 -0.00084 0.00003 0.00001 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00029 0.00792 -0.00686 -0.00196 -0.00403 37 3PX 0.00028 0.00393 -0.00005 -0.00059 -0.00137 38 3PY -0.00003 -0.00084 -0.00183 0.00080 0.00089 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00009 0.00526 -0.00732 0.00006 0.00033 41 4YY 0.00012 0.00528 -0.00709 0.00001 0.00014 42 4ZZ -0.00002 0.00552 -0.00799 -0.00004 0.00004 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 0.80723 0.57785 -0.00020 -0.00445 47 2S 0.00020 0.04010 0.02817 -0.00012 -0.00049 48 2PX -0.00017 -0.00023 -0.00029 -0.00007 -0.00026 49 2PY 0.00028 0.00092 0.00057 -0.00003 0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00029 -0.00971 -0.00395 -0.00196 0.00410 52 3PX 0.00028 -0.00374 0.00122 -0.00059 0.00140 53 3PY 0.00003 -0.00020 0.00200 -0.00080 0.00091 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00009 -0.00734 -0.00523 0.00006 -0.00033 56 4YY 0.00012 -0.00728 -0.00502 0.00001 -0.00014 57 4ZZ -0.00002 -0.00780 -0.00578 -0.00004 -0.00005 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 0.00476 0.00339 0.02689 0.70486 62 2S 0.00009 -0.00010 0.00013 0.00081 0.03532 63 2PX 0.00003 0.00023 0.00026 -0.00013 -0.00024 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 0.00433 -0.00104 0.00691 -0.01077 67 3PX 0.00014 -0.00317 0.00016 -0.00033 0.00102 68 3PY -0.00029 -0.00054 -0.00167 0.00355 -0.00202 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00008 -0.00033 -0.00030 -0.00060 -0.00647 71 4YY -0.00004 -0.00029 -0.00023 -0.00070 -0.00656 72 4ZZ 0.00000 -0.00014 -0.00007 -0.00045 -0.00680 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 -0.00041 0.00072 -0.00066 83 3PX 0.00000 -0.00003 -0.00004 -0.00005 -0.00005 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 0.00042 -0.00025 -0.00002 0.00000 87 2S 0.00011 0.00005 0.00215 -0.00008 -0.00021 88 3PX 0.00000 -0.00005 -0.00001 0.00003 -0.00003 89 3PY 0.00008 -0.00015 0.00016 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 -0.00008 -0.00046 0.00005 0.00000 93 3PX 0.00003 0.00003 0.00020 0.00001 0.00000 94 3PY 0.00000 -0.00023 0.00004 0.00000 -0.00006 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00003 -0.00048 -0.00010 -0.00002 0.00000 97 2S 0.00011 0.00064 0.00205 -0.00008 0.00022 98 3PX 0.00000 0.00005 -0.00002 0.00003 0.00003 99 3PY -0.00008 -0.00020 -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 -0.00034 102 2S -0.00011 0.00010 -0.00047 0.00072 0.00066 103 3PX 0.00000 0.00002 -0.00004 -0.00005 0.00006 104 3PY 0.00002 0.00010 0.00006 0.00006 -0.00012 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.99262 -0.00004 -0.00021 -0.00004 0.00000 107 2S 0.03486 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0.00000 6 3S 0.01355 -0.05504 0.18788 -0.00001 0.20746 7 3PX -0.00630 0.03709 -0.02225 0.00000 0.03703 8 3PY 0.00001 0.00001 0.00000 -0.00191 -0.00001 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00011 0.00155 -0.00101 0.00000 -0.00608 11 4YY -0.00027 -0.00004 0.00424 0.00000 -0.00187 12 4ZZ 0.00007 -0.00183 -0.01491 0.00000 -0.01074 13 4XY 0.00000 0.00000 0.00000 -0.00929 0.00000 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 0.70440 -0.03029 -0.11185 -0.09132 0.01054 17 2S 0.03549 0.05150 0.21888 0.18049 -0.02298 18 2PX -0.00027 -0.03052 0.00033 -0.07217 0.16591 19 2PY -0.00025 -0.01896 -0.07473 -0.00025 -0.08622 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01729 0.09453 0.12959 0.12691 -0.00095 22 3PX 0.00290 -0.02315 0.00080 0.00005 0.02188 23 3PY 0.00517 -0.05004 -0.00219 -0.00746 -0.02310 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00643 0.00433 -0.00201 0.00633 -0.00788 26 4YY -0.00640 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-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 0.38606 37 3PX 0.19904 38 3PY 0.11009 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 0.38606 52 3PX 0.19901 53 3PY 0.11012 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 0.71805 63 2PX 0.75380 64 2PY 0.77758 65 2PZ 0.55021 66 3S 0.53748 67 3PX 0.15723 68 3PY 0.23987 69 3PZ 0.38291 70 4XX 0.00087 71 4YY 0.00227 72 4ZZ -0.02447 73 4XY 0.01058 74 4XZ 0.00403 75 4YZ 0.00312 76 6 H 1S 0.52692 77 2S 0.26959 78 3PX 0.00909 79 3PY 0.00177 80 3PZ 0.00198 81 7 H 1S 0.52521 82 2S 0.27208 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 0.00690 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 0.27208 103 3PX 0.00349 104 3PY 0.00736 105 3PZ 0.00234 106 12 N 1S 1.99167 107 2S 0.78056 108 2PX 0.84860 109 2PY 0.84465 110 2PZ 0.85527 111 3S 0.89272 112 3PX 0.38781 113 3PY 0.29379 114 3PZ 0.57950 115 4XX -0.00192 116 4YY 0.00441 117 4ZZ -0.02551 118 4XY 0.00970 119 4XZ 0.00179 120 4YZ 0.00943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.757838 0.514052 -0.034409 -0.034410 0.514072 0.381155 2 C 0.514052 4.781384 0.544361 -0.035855 -0.018871 -0.034063 3 C -0.034409 0.544361 4.712269 -0.053546 -0.035856 0.004484 4 C -0.034410 -0.035855 -0.053546 4.712269 0.544336 0.004484 5 C 0.514072 -0.018871 -0.035856 0.544336 4.781387 -0.034062 6 H 0.381155 -0.034063 0.004484 0.004484 -0.034062 0.496697 7 H -0.026767 0.384673 -0.034469 0.000292 0.003882 -0.004563 8 H 0.003233 -0.024922 0.382043 0.003086 0.000146 -0.000107 9 H -0.000052 0.003910 -0.027775 -0.027777 0.003910 0.000013 10 H 0.003233 0.000146 0.003085 0.382042 -0.024924 -0.000107 11 H -0.026766 0.003882 0.000292 -0.034469 0.384673 -0.004562 12 N -0.042671 -0.013240 0.360874 0.360891 -0.013240 -0.000012 7 8 9 10 11 12 1 C -0.026767 0.003233 -0.000052 0.003233 -0.026766 -0.042671 2 C 0.384673 -0.024922 0.003910 0.000146 0.003882 -0.013240 3 C -0.034469 0.382043 -0.027775 0.003085 0.000292 0.360874 4 C 0.000292 0.003086 -0.027777 0.382042 -0.034469 0.360891 5 C 0.003882 0.000146 0.003910 -0.024924 0.384673 -0.013240 6 H -0.004563 -0.000107 0.000013 -0.000107 -0.004562 -0.000012 7 H 0.487336 -0.003081 -0.000105 0.000009 -0.000109 0.003386 8 H -0.003081 0.473718 -0.004808 -0.000135 0.000009 -0.040610 9 H -0.000105 -0.004808 0.358385 -0.004808 -0.000105 0.357162 10 H 0.000009 -0.000135 -0.004808 0.473717 -0.003081 -0.040609 11 H -0.000109 0.000009 -0.000105 -0.003081 0.487336 0.003386 12 N 0.003386 -0.040610 0.357162 -0.040609 0.003386 6.537150 Mulliken atomic charges: 1 1 C -0.008508 2 C -0.105455 3 C 0.178647 4 C 0.178657 5 C -0.105453 6 H 0.190643 7 H 0.189515 8 H 0.211428 9 H 0.342049 10 H 0.211430 11 H 0.189515 12 N -0.472468 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182136 2 C 0.084060 3 C 0.390075 4 C 0.390087 5 C 0.084061 12 N -0.130419 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 433.1656 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8727 Y= -0.0002 Z= 0.0000 Tot= 1.8727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7625 YY= -20.5248 ZZ= -35.4045 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4681 YY= 3.7058 ZZ= -11.1739 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2129 YYY= -0.0016 ZZZ= 0.0000 XYY= -2.8394 XXY= -0.0002 XXZ= 0.0000 XZZ= -1.7584 YZZ= -0.0002 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6006 YYYY= -204.3915 ZZZZ= -34.0055 XXXY= 0.0026 XXXZ= 0.0001 YYYX= 0.0014 YYYZ= -0.0004 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6983 XXZZ= -51.4852 YYZZ= -53.7605 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.0004 N-N= 2.159891991357D+02 E-N=-9.985016170551D+02 KE= 2.461911282537D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.636903 21.955750 2 O -10.458061 15.881348 3 O -10.458049 15.880076 4 O -10.418083 15.880705 5 O -10.408228 15.879624 6 O -10.408214 15.881303 7 O -1.214015 1.925825 8 O -1.026295 1.624800 9 O -0.993213 1.710519 10 O -0.864057 1.613228 11 O -0.859818 1.633167 12 O -0.790108 1.277392 13 O -0.705949 1.536509 14 O -0.699526 1.384849 15 O -0.665892 1.246211 16 O -0.650839 1.253540 17 O -0.640637 1.272482 18 O -0.577414 1.412656 19 O -0.574317 1.435288 20 O -0.508466 1.240219 21 O -0.478855 1.170073 22 V -0.258405 1.578123 23 V -0.220344 1.413754 24 V -0.128168 1.051210 25 V -0.073170 1.755263 26 V -0.059814 1.099617 27 V -0.043431 1.025841 28 V -0.035299 1.469614 29 V -0.004951 1.370036 30 V 0.012021 1.303629 31 V 0.061334 1.531568 32 V 0.081759 1.730466 33 V 0.099278 1.592545 34 V 0.105192 1.609168 35 V 0.227873 1.389468 36 V 0.253594 1.889930 37 V 0.310497 1.989841 38 V 0.321575 2.108605 39 V 0.344879 2.347362 40 V 0.362227 2.141852 41 V 0.383807 1.979098 42 V 0.387831 2.139247 43 V 0.397528 2.044990 44 V 0.402587 2.230869 45 V 0.410204 2.004501 46 V 0.431182 2.384921 47 V 0.457042 2.143270 48 V 0.490037 2.277546 49 V 0.590524 2.572860 50 V 0.605656 2.748905 51 V 0.611279 2.489841 52 V 0.622642 2.474412 53 V 0.632041 2.556502 54 V 0.648819 2.414704 55 V 0.703547 2.649141 56 V 0.718899 2.443787 57 V 0.761258 2.395685 58 V 0.787716 2.633232 59 V 0.864869 2.103441 60 V 0.901841 2.262714 61 V 0.945443 2.190986 62 V 0.961177 2.311361 63 V 1.019040 2.410583 64 V 1.053061 2.375053 65 V 1.056112 2.390351 66 V 1.171288 2.512586 67 V 1.172866 2.514244 68 V 1.195770 2.565224 69 V 1.197215 2.560602 70 V 1.229307 2.504668 71 V 1.274481 2.701043 72 V 1.491869 2.802313 73 V 1.524151 2.923481 74 V 1.552920 3.146924 75 V 1.679509 3.315524 76 V 1.681504 3.307530 77 V 1.745856 3.336634 78 V 1.758049 3.035003 79 V 1.763725 3.217272 80 V 1.765255 3.038516 81 V 1.776684 3.354642 82 V 1.816939 2.999391 83 V 1.876046 3.521746 84 V 1.911547 3.632659 85 V 2.068802 3.530573 86 V 2.082275 3.568479 87 V 2.136261 3.542409 88 V 2.158609 3.273314 89 V 2.164815 3.581234 90 V 2.196052 3.329173 91 V 2.201686 3.534245 92 V 2.208061 3.340167 93 V 2.225343 3.616216 94 V 2.229177 3.865997 95 V 2.264268 4.057175 96 V 2.264840 3.995314 97 V 2.279264 3.955650 98 V 2.361670 3.924922 99 V 2.393809 3.605639 100 V 2.398263 3.622000 101 V 2.453116 3.968631 102 V 2.575830 3.863450 103 V 2.604229 4.211361 104 V 2.617237 4.348596 105 V 2.831658 4.508709 106 V 2.858173 4.520347 107 V 2.908019 5.108313 108 V 3.031079 5.214327 109 V 3.031786 4.841077 110 V 3.043266 4.924653 111 V 3.171937 5.103477 112 V 3.283494 5.580595 113 V 3.321994 5.440661 114 V 3.754434 6.116386 115 V 3.864172 10.122479 116 V 3.948377 10.123467 117 V 3.982416 10.170743 118 V 4.136697 9.764102 119 V 4.223084 9.848914 120 V 4.576021 9.877961 Total kinetic energy from orbitals= 2.461911282537D+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 ( 917503184 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99913 -10.27365 2 C 1 S Val( 2S) 0.99095 -0.39717 3 C 1 S Ryd( 3S) 0.00058 0.96778 4 C 1 S Ryd( 4S) 0.00003 3.85149 5 C 1 px Val( 2p) 1.22952 -0.26778 6 C 1 px Ryd( 3p) 0.00616 0.92302 7 C 1 py Val( 2p) 1.04570 -0.24041 8 C 1 py Ryd( 3p) 0.00423 0.50531 9 C 1 pz Val( 2p) 0.84324 -0.30727 10 C 1 pz Ryd( 3p) 0.00009 0.42492 11 C 1 dxy Ryd( 3d) 0.00070 2.23429 12 C 1 dxz Ryd( 3d) 0.00049 1.68096 13 C 1 dyz Ryd( 3d) 0.00046 1.72786 14 C 1 dx2y2 Ryd( 3d) 0.00074 2.35890 15 C 1 dz2 Ryd( 3d) 0.00038 2.13868 16 C 2 S Cor( 1S) 1.99912 -10.26444 17 C 2 S Val( 2S) 0.98866 -0.39724 18 C 2 S Ryd( 3S) 0.00068 0.97782 19 C 2 S Ryd( 4S) 0.00002 3.85860 20 C 2 px Val( 2p) 1.08630 -0.25538 21 C 2 px Ryd( 3p) 0.00477 0.60320 22 C 2 py Val( 2p) 1.19949 -0.26452 23 C 2 py Ryd( 3p) 0.00507 0.82212 24 C 2 pz Val( 2p) 0.95415 -0.31078 25 C 2 pz Ryd( 3p) 0.00024 0.42472 26 C 2 dxy Ryd( 3d) 0.00052 2.32710 27 C 2 dxz Ryd( 3d) 0.00040 1.72395 28 C 2 dyz Ryd( 3d) 0.00046 1.69915 29 C 2 dx2y2 Ryd( 3d) 0.00075 2.29265 30 C 2 dz2 Ryd( 3d) 0.00039 2.13835 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 0.76057 34 C 3 S Ryd( 4S) 0.00008 3.79145 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) 0.99144 -0.24981 38 C 3 py Ryd( 3p) 0.00563 0.70082 39 C 3 pz Val( 2p) 0.89275 -0.33293 40 C 3 pz Ryd( 3p) 0.00124 0.38493 41 C 3 dxy Ryd( 3d) 0.00123 2.34517 42 C 3 dxz Ryd( 3d) 0.00068 1.70626 43 C 3 dyz Ryd( 3d) 0.00081 1.69423 44 C 3 dx2y2 Ryd( 3d) 0.00083 2.23913 45 C 3 dz2 Ryd( 3d) 0.00043 2.12808 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 0.76058 49 C 4 S Ryd( 4S) 0.00008 3.79142 50 C 4 px Val( 2p) 1.07421 -0.26272 51 C 4 px Ryd( 3p) 0.00665 0.53542 52 C 4 py Val( 2p) 0.99152 -0.24982 53 C 4 py Ryd( 3p) 0.00563 0.70092 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 1.69423 59 C 4 dx2y2 Ryd( 3d) 0.00083 2.23919 60 C 4 dz2 Ryd( 3d) 0.00043 2.12807 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 0.97784 64 C 5 S Ryd( 4S) 0.00002 3.85858 65 C 5 px Val( 2p) 1.08632 -0.25538 66 C 5 px Ryd( 3p) 0.00477 0.60325 67 C 5 py Val( 2p) 1.19947 -0.26452 68 C 5 py Ryd( 3p) 0.00507 0.82207 69 C 5 pz Val( 2p) 0.95416 -0.31078 70 C 5 pz Ryd( 3p) 0.00024 0.42472 71 C 5 dxy Ryd( 3d) 0.00052 2.32712 72 C 5 dxz Ryd( 3d) 0.00040 1.72393 73 C 5 dyz Ryd( 3d) 0.00046 1.69917 74 C 5 dx2y2 Ryd( 3d) 0.00075 2.29263 75 C 5 dz2 Ryd( 3d) 0.00039 2.13835 76 H 6 S Val( 1S) 0.70718 -0.06361 77 H 6 S Ryd( 2S) 0.00057 0.39412 78 H 6 px Ryd( 2p) 0.00044 2.84069 79 H 6 py Ryd( 2p) 0.00005 2.34666 80 H 6 pz Ryd( 2p) 0.00006 2.04419 81 H 7 S Val( 1S) 0.70179 -0.06342 82 H 7 S Ryd( 2S) 0.00048 0.39263 83 H 7 px Ryd( 2p) 0.00014 2.45237 84 H 7 py Ryd( 2p) 0.00033 2.72986 85 H 7 pz Ryd( 2p) 0.00008 2.04666 86 H 8 S Val( 1S) 0.71397 -0.09384 87 H 8 S Ryd( 2S) 0.00053 0.36562 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) 0.51475 -0.05939 92 H 9 S Ryd( 2S) 0.00143 0.36258 93 H 9 px Ryd( 2p) 0.00062 2.82970 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 0.36562 98 H 10 px Ryd( 2p) 0.00015 2.46338 99 H 10 py Ryd( 2p) 0.00034 2.67551 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 2.72980 105 H 11 pz Ryd( 2p) 0.00008 2.04666 106 N 12 S Cor( 1S) 1.99937 -14.46170 107 N 12 S Val( 2S) 1.25146 -0.77662 108 N 12 S Ryd( 3S) 0.00022 1.20569 109 N 12 S Ryd( 4S) 0.00002 3.75695 110 N 12 px Val( 2p) 1.44558 -0.49499 111 N 12 px Ryd( 3p) 0.00381 1.17309 112 N 12 py Val( 2p) 1.31862 -0.48422 113 N 12 py Ryd( 3p) 0.00179 0.84382 114 N 12 pz Val( 2p) 1.45190 -0.48744 115 N 12 pz Ryd( 3p) 0.00050 0.55153 116 N 12 dxy Ryd( 3d) 0.00052 2.31728 117 N 12 dxz Ryd( 3d) 0.00030 1.64976 118 N 12 dyz Ryd( 3d) 0.00089 1.70896 119 N 12 dx2y2 Ryd( 3d) 0.00072 2.47593 120 N 12 dz2 Ryd( 3d) 0.00052 2.10538 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.12241 1.99913 4.10941 0.01386 6.12241 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 0.29170 0.00000 0.70718 0.00113 0.70830 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 0.48279 0.00000 0.51475 0.00246 0.51721 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 39.15208 2.84792 6 12 0 3 3 3 0.47 2(2) 1.90 39.15208 2.84792 6 12 0 3 3 3 0.47 3(1) 1.80 39.52441 2.47559 6 13 0 2 2 3 0.47 4(2) 1.80 39.52445 2.47555 6 13 0 2 2 3 0.47 5(1) 1.70 39.52445 2.47555 6 13 0 2 2 3 0.47 6(2) 1.70 39.52441 2.47559 6 13 0 2 2 3 0.47 7(1) 1.60 40.47145 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 39.76607 2.23393 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 28.78310 ( 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 ( 64.64%) 0.8040* C 1 s( 31.07%)p 2.22( 68.89%)d 0.00( 0.03%) -0.0003 0.5573 0.0131 -0.0007 0.8298 -0.0198 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0153 -0.0101 ( 35.36%) 0.5947* H 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 -0.0009 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 0.7229 -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 0.0252 0.0000 0.0000 -0.0185 -0.0179 ( 63.32%) 0.7957* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6046 -0.0037 0.0006 0.3658 -0.0187 0.7069 0.0132 0.0000 0.0000 0.0107 0.0000 0.0000 -0.0059 -0.0115 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 0.6666 -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 0.3660 -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. (1.98630) 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( 26.82%)p 2.73( 73.16%)d 0.00( 0.02%) 0.0002 -0.5178 -0.0066 0.0013 0.8553 -0.0091 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.0106 16. (1.99914) 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%)p72.36( 91.68%)d 5.57( 7.06%) 0.0000 -0.0145 0.1098 0.0199 0.0361 0.9568 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.2641 0.0286 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 0.1069 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 0.0078 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 -0.0434 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%)d82.29( 98.80%) 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 78.72%)d 0.27( 21.28%) 28. (0.00005) RY*( 7) C 1 s( 55.87%)p 0.02( 1.03%)d 0.77( 43.10%) 29. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 21.31%)d 3.69( 78.69%) 30. (0.00001) RY*( 9) C 1 s( 30.07%)p 0.21( 6.18%)d 2.12( 63.75%) 31. (0.00001) RY*(10) C 1 s( 21.12%)p 0.04( 0.91%)d 3.69( 77.98%) 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%)d10.36( 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( 0.66%)d99.99( 99.34%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 -0.0809 0.0000 0.8278 -0.5551 0.0000 0.0000 35. (0.00023) RY*( 4) C 2 s( 86.07%)p 0.00( 0.27%)d 0.16( 13.67%) 0.0000 0.0025 0.9252 0.0688 -0.0216 0.0231 -0.0134 -0.0385 0.0000 -0.0002 0.0445 0.0001 0.0000 -0.3670 0.0016 36. (0.00020) RY*( 5) C 2 s( 0.00%)p 1.00( 84.50%)d 0.18( 15.50%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9193 0.0000 -0.1533 -0.3626 -0.0001 0.0000 37. (0.00007) RY*( 6) C 2 s( 12.03%)p 0.14( 1.66%)d 7.18( 86.31%) 38. (0.00004) RY*( 7) C 2 s( 36.10%)p 0.03( 1.20%)d 1.74( 62.70%) 39. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 14.90%)d 5.71( 85.10%) 40. (0.00001) RY*( 9) C 2 s( 9.45%)p 0.50( 4.76%)d 9.07( 85.79%) 41. (0.00001) RY*(10) C 2 s( 55.48%)p 0.00( 0.05%)d 0.80( 44.47%) 42. (0.00574) 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 0.0918 -0.0129 -0.0440 0.6332 -0.0409 0.7523 0.0000 0.0000 0.1246 0.0000 0.0000 -0.0562 0.0440 44. (0.00186) RY*( 3) C 3 s( 0.00%)p 1.00( 52.32%)d 0.91( 47.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0151 0.7231 0.0000 -0.4984 -0.4780 0.0000 0.0000 45. (0.00044) RY*( 4) C 3 s( 86.29%)p 0.01( 0.53%)d 0.15( 13.18%) 0.0000 0.0091 0.9284 0.0301 -0.0077 -0.0580 -0.0431 -0.0073 0.0000 0.0001 -0.3165 0.0001 0.0000 0.1593 0.0788 46. (0.00038) RY*( 5) C 3 s( 0.00%)p 1.00( 38.08%)d 1.63( 61.92%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 -0.6171 0.0000 -0.7772 -0.1230 0.0000 0.0000 47. (0.00020) RY*( 6) C 3 s( 9.11%)p 0.17( 1.53%)d 9.81( 89.36%) 0.0000 -0.0014 0.2761 0.1218 0.0252 -0.0929 0.0186 -0.0755 0.0000 0.0000 0.3878 0.0000 0.0000 -0.8595 -0.0665 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( 5.05%)p 0.12( 0.60%)d18.67( 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 -0.0159 -0.7469 -0.0406 -0.5975 0.0000 0.0000 -0.2477 0.0000 0.0000 0.1462 0.0121 53. (0.00295) RY*( 2) C 4 s( 0.00%)p 1.00( 52.63%)d 0.90( 47.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0334 0.7247 0.0000 -0.4968 0.4762 0.0000 0.0000 54. (0.00270) RY*( 3) C 4 s( 0.88%)p99.99( 97.05%)d 2.33( 2.06%) 0.0000 0.0152 0.0919 -0.0129 -0.0440 0.6334 0.0408 -0.7522 0.0000 -0.0001 -0.1246 0.0001 -0.0001 -0.0562 0.0440 55. (0.00044) RY*( 4) C 4 s( 86.28%)p 0.01( 0.53%)d 0.15( 13.18%) 0.0000 0.0091 0.9284 0.0301 -0.0077 -0.0581 0.0431 0.0073 0.0000 0.0000 0.3166 0.0000 0.0000 0.1593 0.0788 56. (0.00036) RY*( 5) C 4 s( 0.00%)p 1.00( 37.86%)d 1.64( 62.14%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 0.6153 0.0000 0.7785 -0.1238 0.0000 0.0000 57. (0.00020) RY*( 6) C 4 s( 9.11%)p 0.17( 1.53%)d 9.81( 89.36%) 0.0000 -0.0014 0.2761 0.1219 0.0252 -0.0930 -0.0186 0.0754 0.0000 0.0000 -0.3881 0.0000 0.0000 -0.8594 -0.0665 58. (0.00007) RY*( 7) C 4 s( 79.27%)p 0.02( 1.30%)d 0.24( 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( 5.05%)p 0.12( 0.60%)d18.66( 94.35%) 62. (0.00470) RY*( 1) C 5 s( 0.82%)p99.99( 93.00%)d 7.56( 6.18%) 0.0000 -0.0121 0.0895 0.0030 0.0091 0.5677 -0.0329 -0.7788 0.0000 0.0000 0.1934 0.0000 0.0000 0.1550 0.0192 63. (0.00237) RY*( 2) C 5 s( 0.07%)p99.99( 99.16%)d10.33( 0.77%) 0.0000 -0.0020 0.0203 -0.0180 0.0387 -0.8039 0.0137 -0.5862 0.0000 0.0000 0.0491 0.0000 0.0000 -0.0722 -0.0077 64. (0.00036) RY*( 3) C 5 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 0.0328 0.0000 0.8028 0.5953 0.0000 0.0000 65. (0.00023) RY*( 4) C 5 s( 86.07%)p 0.00( 0.27%)d 0.16( 13.66%) 0.0000 0.0025 0.9252 0.0688 -0.0216 0.0231 0.0134 0.0385 0.0000 0.0001 -0.0447 -0.0001 0.0000 -0.3669 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 -0.0015 0.9222 0.0000 -0.2539 0.2916 0.0000 0.0000 67. (0.00007) RY*( 6) C 5 s( 12.03%)p 0.14( 1.66%)d 7.18( 86.31%) 68. (0.00004) RY*( 7) C 5 s( 36.10%)p 0.03( 1.20%)d 1.74( 62.70%) 69. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 14.90%)d 5.71( 85.10%) 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( 55.48%)p 0.00( 0.05%)d 0.80( 44.47%) 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 0.0062 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 0.0681 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 -0.0062 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%)d35.01( 12.97%) 0.0000 0.0163 0.0581 0.0083 0.0255 0.9305 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.3576 -0.0435 97. (0.00148) RY*( 2) N 12 s( 0.00%)p 1.00( 92.19%)d 0.08( 7.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0137 0.9600 0.0000 0.0000 -0.2795 0.0000 0.0000 0.0001 0.0000 98. (0.00098) RY*( 3) N 12 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0720 0.0000 -0.0322 0.9969 0.0000 0.0000 99. (0.00061) RY*( 4) N 12 s( 0.00%)p 1.00( 82.82%)d 0.21( 17.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0079 0.9100 0.0000 0.4070 0.0789 0.0000 0.0000 100. (0.00015) RY*( 5) N 12 s( 74.78%)p 0.02( 1.50%)d 0.32( 23.72%) 0.0000 0.0073 0.8455 0.1810 0.0072 -0.1224 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.2285 0.4301 101. (0.00012) RY*( 6) N 12 s( 0.00%)p 1.00( 7.84%)d11.76( 92.16%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0198 -0.2792 0.0000 0.0000 -0.9600 0.0000 0.0000 0.0003 0.0002 102. (0.00001) RY*( 7) N 12 s( 99.48%)p 0.00( 0.00%)d 0.01( 0.52%) 103. (0.00002) RY*( 8) N 12 s( 5.72%)p 1.99( 11.38%)d14.50( 82.90%) 104. (0.00002) RY*( 9) N 12 s( 19.72%)p 0.02( 0.46%)d 4.05( 79.83%) 105. (0.00000) RY*(10) N 12 s( 0.00%)p 1.00( 16.68%)d 4.99( 83.32%) 106. (0.01389) 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. (0.24955) 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 ( 35.36%) 0.5947* C 1 s( 31.07%)p 2.22( 68.89%)d 0.00( 0.03%) 0.0003 -0.5573 -0.0131 0.0007 -0.8298 0.0198 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0153 0.0101 ( 64.64%) -0.8040* H 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 -0.0009 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 -0.7229 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. (0.00961) 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 0.0252 0.0000 0.0000 -0.0185 -0.0179 ( 36.68%) -0.6057* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6046 -0.0037 0.0006 0.3658 -0.0187 0.7069 0.0132 0.0000 0.0000 0.0107 0.0000 0.0000 -0.0059 -0.0115 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 -0.6666 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. (0.01982) 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 0.3660 -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( 26.82%)p 2.73( 73.16%)d 0.00( 0.02%) 0.0002 -0.5178 -0.0066 0.0013 0.8553 -0.0091 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.0106 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 120.0 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 90.0 118.4 90.0 120.9 2.6 90.0 295.7 2.6 13. BD ( 2) C 4 - N 12 90.0 118.4 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 90.0 118.4 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 1.21 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 1.83 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 2.64 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 20.70 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 2.00 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 0.89 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 1.83 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 2.00 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 0.074 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 0.074 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 0.65 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 0.65 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 -0.44892 118(v),111(v),56(v),36(v) 4. BD ( 1) C 1 - H 6 1.98141 -0.71806 115(v),110(v),62(v),32(v) 107(g),106(g) 5. BD ( 1) C 2 - C 3 1.98297 -0.92650 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 -0.75115 117(v),106(v),32(v),110(g) 96(v) 9. BD ( 1) C 3 - N 12 1.98861 -1.06559 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 -0.92648 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 -0.75115 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 1.98630 -0.89230 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 -10.32332 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 0.51746 24. RY*( 3) C 1 0.00055 1.72729 25. RY*( 4) C 1 0.00015 0.92235 26. RY*( 5) C 1 0.00010 2.20842 27. RY*( 6) C 1 0.00010 0.65448 28. RY*( 7) C 1 0.00005 3.28307 29. RY*( 8) C 1 0.00000 1.45122 30. RY*( 9) C 1 0.00001 2.51654 31. RY*( 10) C 1 0.00001 2.43251 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 1.72439 35. RY*( 4) C 2 0.00023 1.06874 36. RY*( 5) C 2 0.00020 0.58755 37. RY*( 6) C 2 0.00007 2.11819 38. RY*( 7) C 2 0.00004 2.91470 39. RY*( 8) C 2 0.00000 1.53581 40. RY*( 9) C 2 0.00001 2.30968 41. RY*( 10) C 2 0.00001 3.00721 42. RY*( 1) C 3 0.00574 0.95546 43. RY*( 2) C 3 0.00270 0.44757 44. RY*( 3) C 3 0.00186 1.01615 45. RY*( 4) C 3 0.00044 0.92553 46. RY*( 5) C 3 0.00038 1.19212 47. RY*( 6) C 3 0.00020 2.04848 48. RY*( 7) C 3 0.00007 3.61294 49. RY*( 8) C 3 0.00002 2.35169 50. RY*( 9) C 3 0.00000 1.57810 51. RY*( 10) C 3 0.00001 2.12841 52. RY*( 1) C 4 0.00574 0.95545 53. RY*( 2) C 4 0.00295 1.00696 54. RY*( 3) C 4 0.00270 0.44756 55. RY*( 4) C 4 0.00044 0.92559 56. RY*( 5) C 4 0.00036 1.19575 57. RY*( 6) C 4 0.00020 2.04844 58. RY*( 7) C 4 0.00007 3.61290 59. RY*( 8) C 4 0.00002 2.35170 60. RY*( 9) C 4 0.00000 1.57810 61. RY*( 10) C 4 0.00001 2.12839 62. RY*( 1) C 5 0.00470 1.06704 63. RY*( 2) C 5 0.00237 0.51525 64. RY*( 3) C 5 0.00036 1.73024 65. RY*( 4) C 5 0.00023 1.06870 66. RY*( 5) C 5 0.00019 0.58184 67. RY*( 6) C 5 0.00007 2.11833 68. RY*( 7) C 5 0.00004 2.91460 69. RY*( 8) C 5 0.00000 1.53582 70. RY*( 9) C 5 0.00001 2.30969 71. RY*( 10) C 5 0.00001 3.00719 72. RY*( 1) H 6 0.00058 0.38830 73. RY*( 2) H 6 0.00006 2.04419 74. RY*( 3) H 6 0.00005 2.34666 75. RY*( 4) H 6 0.00001 2.83992 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 2.33963 79. RY*( 4) H 7 0.00001 2.83979 80. RY*( 1) H 8 0.00053 0.36216 81. RY*( 2) H 8 0.00008 2.02041 82. RY*( 3) H 8 0.00003 2.43342 83. RY*( 4) H 8 0.00001 2.70224 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 2.81652 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 2.43341 91. RY*( 4) H 10 0.00001 2.70225 92. RY*( 1) H 11 0.00048 0.38901 93. RY*( 2) H 11 0.00008 2.04666 94. RY*( 3) H 11 0.00005 2.33962 95. RY*( 4) H 11 0.00001 2.83979 96. RY*( 1) N 12 0.00346 1.43271 97. RY*( 2) N 12 0.00148 1.01367 98. RY*( 3) N 12 0.00098 1.70247 99. RY*( 4) N 12 0.00061 0.70225 100. RY*( 5) N 12 0.00015 1.27930 101. RY*( 6) N 12 0.00012 2.14163 102. RY*( 7) N 12 0.00001 3.72971 103. RY*( 8) N 12 0.00002 2.13683 104. RY*( 9) N 12 0.00002 2.13587 105. RY*( 10) N 12 0.00000 1.50473 106. BD*( 1) C 1 - C 2 0.01389 0.36481 107. BD*( 1) C 1 - C 5 0.01389 0.36485 108. BD*( 2) C 1 - C 5 0.24955 -0.16847 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 0.36729 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 0.30953 113. BD*( 1) C 3 - H 8 0.00961 0.28659 114. BD*( 1) C 3 - N 12 0.01982 0.26865 115. BD*( 1) C 4 - C 5 0.01345 0.36725 116. BD*( 1) C 4 - H 10 0.00961 0.28658 117. BD*( 1) C 4 - N 12 0.01982 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 0.30953 120. BD*( 1) H 9 - N 12 0.01424 0.24492 ------------------------------- 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\22-No v-2012\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\Title C ard Required\\1,1\C,0,1.415548,0.000131,-0.000002\C,0,0.716613,1.21178 1,-0.000008\C,0,-0.667057,1.19015,0.000013\C,0,-0.666831,-1.190265,-0. 000011\C,0,0.71687,-1.211635,0.000008\H,0,2.500752,0.000267,0.000002\H ,0,1.234053,2.163762,-0.000014\H,0,-1.285713,2.079347,0.000014\H,0,-2. 325947,-0.000229,-0.000005\H,0,-1.285269,-2.079615,0.000006\H,0,1.2344 55,-2.163539,0.000019\N,0,-1.309028,-0.000137,-0.000003\\Version=EM64L -G09RevC.01\State=1-A\HF=-248.668074\RMSD=2.680e-09\Dipole=-0.7367857, -0.0000957,0.0000055\Quadrupole=5.552344,2.7551681,-8.3075121,0.000355 ,0.0000009,-0.0000314\PG=C01 [X(C5H6N1)]\\@ THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 59.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 13:43:38 2012.