Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73503/Gau-22640.inp -scrdir=/home/scan-user-1/run/73503/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 22641. 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 28-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3930465.cx1b/rwf ---------------------------------------------------- # rb3lyp/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=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- [N(CH3)3(CH2CN]+ MO ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.58585 -0.88683 -1.2374 H 0.3635 -1.42166 -1.23479 H -1.41611 -1.5923 -1.21471 H -0.65912 -0.2504 -2.11983 C 0.46847 1.00205 0.00007 H 0.35416 1.62878 -0.88874 H 0.35416 1.62866 0.88897 C -1.97481 0.73912 -0.00007 H -2.7916 0.01773 -0.00014 H -2.02699 1.35993 0.89485 H -2.02686 1.35996 -0.89498 C -0.58601 -0.88685 1.23741 H -0.65936 -0.25042 2.11984 H -1.41628 -1.5923 1.21462 H 0.36334 -1.42169 1.23491 N -0.66692 -0.01853 0.00001 C 1.77686 0.35445 0.00003 N 2.80538 -0.18117 -0.00004 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585851 -0.886834 -1.237396 2 1 0 0.363504 -1.421656 -1.234789 3 1 0 -1.416110 -1.592302 -1.214706 4 1 0 -0.659119 -0.250405 -2.119830 5 6 0 0.468473 1.002047 0.000075 6 1 0 0.354155 1.628776 -0.888738 7 1 0 0.354160 1.628657 0.888972 8 6 0 -1.974811 0.739122 -0.000073 9 1 0 -2.791595 0.017727 -0.000142 10 1 0 -2.026987 1.359928 0.894851 11 1 0 -2.026861 1.359958 -0.894983 12 6 0 -0.586008 -0.886847 1.237409 13 1 0 -0.659363 -0.250423 2.119840 14 1 0 -1.416280 -1.592297 1.214619 15 1 0 0.363336 -1.421688 1.234906 16 7 0 -0.666922 -0.018533 0.000005 17 6 0 1.776858 0.354451 0.000025 18 7 0 2.805378 -0.181169 -0.000039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089641 0.000000 3 H 1.089739 1.787890 0.000000 4 H 1.090458 1.789102 1.786889 0.000000 5 C 2.492148 2.722176 3.428993 2.708153 0.000000 6 H 2.708038 3.070012 3.689910 2.464474 1.093548 7 H 3.425311 3.716834 4.234843 3.689241 1.093548 8 C 2.470609 3.414850 2.687568 2.683948 2.457390 9 H 2.685951 3.681144 2.441171 3.018679 3.405427 10 H 3.416327 4.241111 3.679547 3.681377 2.675074 11 H 2.691065 3.683299 3.031680 2.442179 2.675055 12 C 2.474805 2.701732 2.683208 3.417815 2.492157 13 H 3.417815 3.697509 3.673214 4.239670 2.708154 14 H 2.683220 3.032549 2.429326 3.673217 3.428999 15 H 2.701722 2.469695 3.032513 3.697509 2.722197 16 N 1.513830 2.134303 2.124514 2.132493 1.526664 17 C 2.941836 2.583968 3.931980 3.285365 1.459881 18 N 3.678241 3.004357 4.613857 4.062148 2.619375 6 7 8 9 10 6 H 0.000000 7 H 1.777710 0.000000 8 C 2.646752 2.646843 0.000000 9 H 3.644287 3.644365 1.089746 0.000000 10 H 2.987190 2.396270 1.090418 1.785257 0.000000 11 H 2.396151 2.987299 1.090418 1.785258 1.789834 12 C 3.425313 2.707967 2.470609 2.685963 2.691052 13 H 3.689194 2.464388 2.683959 3.018716 2.442176 14 H 4.234839 3.689858 2.687555 2.441171 3.031641 15 H 3.716892 3.069913 3.414851 3.681148 3.683296 16 N 2.132156 2.132159 1.511495 2.124983 2.133232 17 C 2.106630 2.106633 3.771339 4.580846 4.034964 18 N 3.173985 3.174001 4.867972 5.600506 5.150491 11 12 13 14 15 11 H 0.000000 12 C 3.416327 0.000000 13 H 3.681377 1.090458 0.000000 14 H 3.679544 1.089739 1.786889 0.000000 15 H 4.241112 1.089640 1.789101 1.787890 0.000000 16 N 2.133232 1.513831 2.132494 2.124514 2.134305 17 C 4.034894 2.941951 3.285523 3.932073 2.584114 18 N 5.150392 3.678419 4.062403 4.614009 3.004588 16 17 18 16 N 0.000000 17 C 2.472079 0.000000 18 N 3.476107 1.159630 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585851 -0.886834 -1.237396 2 1 0 0.363504 -1.421656 -1.234789 3 1 0 -1.416110 -1.592302 -1.214706 4 1 0 -0.659119 -0.250405 -2.119830 5 6 0 0.468473 1.002047 0.000075 6 1 0 0.354155 1.628776 -0.888738 7 1 0 0.354160 1.628657 0.888972 8 6 0 -1.974811 0.739122 -0.000073 9 1 0 -2.791595 0.017727 -0.000142 10 1 0 -2.026987 1.359928 0.894851 11 1 0 -2.026861 1.359958 -0.894983 12 6 0 -0.586008 -0.886847 1.237409 13 1 0 -0.659363 -0.250423 2.119840 14 1 0 -1.416280 -1.592297 1.214619 15 1 0 0.363336 -1.421688 1.234906 16 7 0 -0.666922 -0.018533 0.000005 17 6 0 1.776858 0.354451 0.000025 18 7 0 2.805378 -0.181169 -0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765858 1.7565082 1.7397349 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 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. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9063699475 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=85286740. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393770605 A.U. after 14 cycles Convg = 0.2955D-08 -V/T = 2.0099 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.66835 -14.51517 -10.47142 -10.42987 -10.42455 Alpha occ. eigenvalues -- -10.42454 -10.40309 -1.21468 -1.07877 -0.97240 Alpha occ. eigenvalues -- -0.94004 -0.93739 -0.83532 -0.74399 -0.72368 Alpha occ. eigenvalues -- -0.71780 -0.66920 -0.65228 -0.61721 -0.60853 Alpha occ. eigenvalues -- -0.60032 -0.59332 -0.59177 -0.59113 -0.52556 Alpha occ. eigenvalues -- -0.50893 -0.50049 Alpha virt. eigenvalues -- -0.18186 -0.14118 -0.12385 -0.08296 -0.07805 Alpha virt. eigenvalues -- -0.07100 -0.06115 -0.04152 -0.03684 -0.03556 Alpha virt. eigenvalues -- -0.02105 -0.02011 -0.01682 0.00427 0.01266 Alpha virt. eigenvalues -- 0.02375 0.03356 0.03899 0.17198 0.27892 Alpha virt. eigenvalues -- 0.27964 0.28841 0.29384 0.34993 0.36061 Alpha virt. eigenvalues -- 0.39380 0.41905 0.44264 0.47134 0.49019 Alpha virt. eigenvalues -- 0.51996 0.52650 0.54760 0.57838 0.58820 Alpha virt. eigenvalues -- 0.60933 0.61924 0.63662 0.64214 0.66887 Alpha virt. eigenvalues -- 0.68191 0.68249 0.69542 0.71482 0.72658 Alpha virt. eigenvalues -- 0.73275 0.74519 0.77620 0.77833 0.80153 Alpha virt. eigenvalues -- 0.81862 0.82386 0.99761 1.02748 1.09776 Alpha virt. eigenvalues -- 1.24659 1.25275 1.26104 1.26315 1.29065 Alpha virt. eigenvalues -- 1.30712 1.34490 1.37105 1.45164 1.52368 Alpha virt. eigenvalues -- 1.55012 1.60000 1.60940 1.61376 1.63376 Alpha virt. eigenvalues -- 1.65747 1.66723 1.68687 1.68977 1.76401 Alpha virt. eigenvalues -- 1.77199 1.81554 1.82011 1.82648 1.83815 Alpha virt. eigenvalues -- 1.86023 1.86800 1.89071 1.89082 1.90521 Alpha virt. eigenvalues -- 1.90855 1.92021 1.94658 1.97165 2.07532 Alpha virt. eigenvalues -- 2.10264 2.11234 2.16841 2.20407 2.21354 Alpha virt. eigenvalues -- 2.31450 2.38766 2.40793 2.43293 2.43650 Alpha virt. eigenvalues -- 2.45542 2.46554 2.47910 2.49441 2.53352 Alpha virt. eigenvalues -- 2.61609 2.65559 2.67032 2.67461 2.71169 Alpha virt. eigenvalues -- 2.71220 2.73174 2.76829 2.80021 2.94398 Alpha virt. eigenvalues -- 2.99811 3.03123 3.03357 3.15005 3.19418 Alpha virt. eigenvalues -- 3.20228 3.21966 3.22345 3.23266 3.29890 Alpha virt. eigenvalues -- 3.31091 3.90468 3.97327 4.09724 4.30698 Alpha virt. eigenvalues -- 4.32293 4.33553 4.54454 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66835 -14.51517 -10.47142 -10.42987 -10.42455 1 1 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.63873 2 2S -0.00002 -0.00002 -0.00046 -0.00045 -0.03238 3 2PX -0.00002 0.00000 -0.00008 0.00012 0.00005 4 2PY 0.00015 0.00000 -0.00014 -0.00009 -0.00030 5 2PZ 0.00021 0.00000 0.00000 -0.00001 -0.00057 6 3S -0.00024 0.00011 0.00171 0.00150 0.01125 7 3PX 0.00001 0.00004 0.00091 -0.00125 0.00001 8 3PY -0.00003 0.00003 0.00119 0.00095 -0.00010 9 3PZ -0.00008 0.00002 0.00020 0.00015 0.00159 10 4XX 0.00001 -0.00001 -0.00014 -0.00009 0.00557 11 4YY 0.00010 -0.00001 -0.00008 -0.00006 0.00558 12 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 0.00575 13 4XY -0.00001 0.00000 0.00009 -0.00008 0.00000 14 4XZ -0.00001 0.00000 0.00004 -0.00006 0.00000 15 4YZ 0.00014 0.00000 0.00006 0.00005 0.00004 16 2 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00006 17 2S -0.00001 -0.00004 -0.00035 0.00077 -0.00200 18 3PX 0.00002 0.00001 -0.00007 -0.00003 -0.00008 19 3PY -0.00003 0.00000 -0.00009 0.00001 0.00006 20 3PZ -0.00004 0.00000 -0.00001 -0.00001 -0.00010 21 3 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00007 22 2S -0.00003 0.00001 0.00063 -0.00039 -0.00195 23 3PX -0.00001 0.00000 0.00003 0.00007 0.00007 24 3PY -0.00004 0.00000 0.00001 -0.00006 0.00008 25 3PZ -0.00004 0.00000 0.00000 0.00000 -0.00009 26 4 H 1S -0.00002 -0.00001 -0.00020 -0.00016 0.00008 27 2S -0.00005 -0.00001 -0.00043 -0.00049 -0.00114 28 3PX 0.00000 0.00000 -0.00006 0.00008 0.00001 29 3PY -0.00002 0.00000 -0.00006 -0.00004 -0.00011 30 3PZ -0.00005 0.00000 -0.00002 -0.00002 0.00007 31 5 C 1S -0.00002 0.00004 0.99318 0.00003 0.00000 32 2S -0.00010 -0.00007 0.05044 -0.00012 -0.00005 33 2PX -0.00019 0.00022 -0.00009 0.00013 0.00000 34 2PY -0.00016 -0.00012 -0.00079 -0.00004 0.00001 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00020 36 3S 0.00040 -0.00145 -0.02388 -0.00167 0.00022 37 3PX 0.00013 -0.00027 -0.00240 -0.00319 0.00002 38 3PY -0.00017 0.00017 0.00322 0.00120 -0.00011 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00192 40 4XX 0.00016 0.00045 -0.00874 0.00002 -0.00002 41 4YY 0.00012 0.00016 -0.00864 -0.00008 -0.00001 42 4ZZ -0.00001 0.00006 -0.00849 -0.00006 -0.00001 43 4XY 0.00015 -0.00022 -0.00008 0.00006 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00008 46 6 H 1S -0.00003 0.00004 0.00017 -0.00008 0.00019 47 2S -0.00003 0.00008 0.00255 -0.00040 0.00084 48 3PX 0.00003 0.00000 0.00001 0.00012 0.00001 49 3PY 0.00005 0.00000 -0.00001 -0.00003 -0.00007 50 3PZ -0.00001 0.00000 -0.00019 -0.00003 -0.00002 51 7 H 1S -0.00003 0.00004 0.00017 -0.00008 -0.00020 52 2S -0.00003 0.00008 0.00255 -0.00040 -0.00083 53 3PX 0.00003 0.00000 0.00001 0.00012 -0.00001 54 3PY 0.00005 0.00000 -0.00001 -0.00003 0.00007 55 3PZ 0.00001 0.00000 0.00019 0.00003 -0.00003 56 8 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00010 57 2S -0.00004 -0.00001 -0.00014 0.04999 -0.00004 58 2PX 0.00024 0.00000 -0.00007 0.00083 0.00000 59 2PY -0.00014 0.00000 -0.00002 -0.00041 0.00001 60 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00015 61 3S -0.00008 -0.00002 0.00035 -0.01613 0.00019 62 3PX 0.00001 0.00000 0.00008 -0.00153 0.00003 63 3PY 0.00004 0.00001 0.00051 0.00048 -0.00010 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00159 65 4XX 0.00022 0.00000 0.00001 -0.00892 -0.00002 66 4YY 0.00007 0.00000 -0.00002 -0.00881 -0.00001 67 4ZZ 0.00001 0.00000 -0.00006 -0.00877 -0.00001 68 4XY -0.00013 0.00000 0.00008 0.00009 -0.00001 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00009 70 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00011 71 9 H 1S -0.00002 0.00000 0.00003 -0.00006 -0.00002 72 2S -0.00003 0.00001 0.00016 0.00227 -0.00005 73 3PX -0.00006 0.00000 0.00001 -0.00008 0.00000 74 3PY 0.00002 0.00000 -0.00003 -0.00017 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 76 10 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00015 77 2S -0.00004 0.00000 -0.00039 0.00250 -0.00071 78 3PX -0.00004 0.00000 -0.00003 0.00007 0.00000 79 3PY 0.00003 0.00000 -0.00002 0.00008 0.00005 80 3PZ 0.00001 0.00000 0.00002 0.00016 -0.00003 81 11 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00014 82 2S -0.00004 0.00000 -0.00039 0.00250 0.00072 83 3PX -0.00004 0.00000 -0.00003 0.00007 0.00000 84 3PY 0.00003 0.00000 -0.00002 0.00008 -0.00005 85 3PZ -0.00001 0.00000 -0.00002 -0.00016 -0.00002 86 12 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.76039 87 2S -0.00002 -0.00002 -0.00046 -0.00045 0.03845 88 2PX -0.00002 0.00000 -0.00008 0.00012 -0.00006 89 2PY 0.00015 0.00000 -0.00014 -0.00009 0.00038 90 2PZ -0.00021 0.00000 0.00000 0.00001 -0.00064 91 3S -0.00024 0.00011 0.00171 0.00150 -0.01298 92 3PX 0.00001 0.00004 0.00091 -0.00125 0.00001 93 3PY -0.00003 0.00003 0.00119 0.00095 -0.00008 94 3PZ 0.00008 -0.00002 -0.00020 -0.00015 0.00156 95 4XX 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-0.002243 -0.000018 -0.000470 0.003451 0.003574 7 H 0.471588 -0.002243 -0.000018 0.003451 -0.000470 -0.002907 8 C -0.002243 4.926316 0.391932 0.389357 0.389357 -0.043516 9 H -0.000018 0.391932 0.488259 -0.022245 -0.022244 -0.003002 10 H 0.003451 0.389357 -0.022245 0.495990 -0.023100 -0.002943 11 H -0.000470 0.389357 -0.022244 -0.023100 0.495990 0.003739 12 C -0.002907 -0.043516 -0.003002 -0.002943 0.003739 4.953249 13 H 0.003113 -0.002734 -0.000382 0.003116 0.000013 0.388590 14 H -0.000047 -0.002935 0.002960 -0.000403 0.000031 0.389959 15 H -0.000259 0.003515 -0.000007 0.000025 -0.000174 0.387872 16 N -0.030995 0.234966 -0.028051 -0.028730 -0.028730 0.229820 17 C -0.029244 0.004179 -0.000215 0.000126 0.000126 -0.005732 18 N -0.000371 -0.000043 0.000000 0.000001 0.000001 -0.001591 13 14 15 16 17 18 1 C 0.003664 -0.003306 -0.002667 0.229821 -0.005733 -0.001593 2 H 0.000028 -0.000364 0.002643 -0.027981 0.009715 0.002238 3 H 0.000031 0.003296 -0.000364 -0.028173 0.000175 0.000025 4 H -0.000188 0.000031 0.000028 -0.029749 -0.001194 -0.000019 5 C -0.001311 0.003879 -0.006133 0.221362 0.258881 -0.080152 6 H 0.000015 -0.000144 0.000105 -0.030996 -0.029248 -0.000372 7 H 0.003113 -0.000047 -0.000259 -0.030995 -0.029244 -0.000371 8 C -0.002734 -0.002935 0.003515 0.234966 0.004179 -0.000043 9 H -0.000382 0.002960 -0.000007 -0.028051 -0.000215 0.000000 10 H 0.003116 -0.000403 0.000025 -0.028730 0.000126 0.000001 11 H 0.000013 0.000031 -0.000174 -0.028730 0.000126 0.000001 12 C 0.388590 0.389959 0.387872 0.229820 -0.005732 -0.001591 13 H 0.497776 -0.022789 -0.021625 -0.029748 -0.001193 -0.000019 14 H -0.022789 0.490830 -0.020522 -0.028173 0.000175 0.000025 15 H -0.021625 -0.020522 0.469110 -0.027981 0.009712 0.002237 16 N -0.029748 -0.028173 -0.027981 6.853099 -0.037593 -0.001102 17 C -0.001193 0.000175 0.009712 -0.037593 4.680699 0.792179 18 N -0.000019 0.000025 0.002237 -0.001102 0.792179 6.683016 Mulliken atomic charges: 1 1 C -0.208203 2 H 0.204486 3 H 0.187494 4 H 0.183643 5 C -0.088740 6 H 0.219567 7 H 0.219567 8 C -0.194368 9 H 0.189846 10 H 0.185315 11 H 0.185315 12 C -0.208201 13 H 0.183642 14 H 0.187496 15 H 0.204484 16 N -0.411068 17 C 0.354184 18 N -0.394461 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367420 5 C 0.350394 8 C 0.366108 12 C 0.367421 16 N -0.411068 17 C 0.354184 18 N -0.394461 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 802.1851 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6735 Y= 1.0122 Z= 0.0001 Tot= 5.7631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9007 YY= -33.6706 ZZ= -34.6179 XY= 1.8558 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5043 YY= 2.7258 ZZ= 1.7785 XY= 1.8558 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.0261 YYY= 1.2396 ZZZ= 0.0005 XYY= -5.5383 XXY= 5.1646 XXZ= 0.0005 XZZ= -5.7485 YZZ= -0.9962 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.1922 YYYY= -189.5922 ZZZZ= -178.0679 XXXY= 9.8066 XXXZ= 0.0045 YYYX= 3.1299 YYYZ= -0.0005 ZZZX= 0.0008 ZZZY= 0.0002 XXYY= -126.8915 XXZZ= -134.7185 YYZZ= -55.9477 XXYZ= -0.0002 YYXZ= 0.0008 ZZXY= 0.0442 N-N= 3.159063699475D+02 E-N=-1.330071488923D+03 KE= 3.033941104202D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668348 21.960816 2 O -14.515173 21.963302 3 O -10.471416 15.887323 4 O -10.429866 15.884226 5 O -10.424547 15.884837 6 O -10.424537 15.882903 7 O -10.403095 15.874282 8 O -1.214684 1.767797 9 O -1.078775 2.253362 10 O -0.972398 1.571581 11 O -0.940041 1.425741 12 O -0.937392 1.421731 13 O -0.835316 1.536339 14 O -0.743988 1.384145 15 O -0.723677 1.201379 16 O -0.717797 1.174021 17 O -0.669196 1.321568 18 O -0.652276 1.056761 19 O -0.617211 1.176828 20 O -0.608528 1.206258 21 O -0.600322 1.270187 22 O -0.593319 1.181414 23 O -0.591772 1.246094 24 O -0.591129 1.178608 25 O -0.525564 2.046899 26 O -0.508930 1.479449 27 O -0.500487 1.459204 28 V -0.181865 1.691546 29 V -0.141175 1.515470 30 V -0.123851 1.241045 31 V -0.082956 1.576268 32 V -0.078054 1.435086 33 V -0.071003 1.593947 34 V -0.061155 1.450855 35 V -0.041522 1.283146 36 V -0.036844 1.204772 37 V -0.035563 1.382673 38 V -0.021052 0.989693 39 V -0.020106 1.156480 40 V -0.016818 1.451412 41 V 0.004274 1.341753 42 V 0.012664 1.885330 43 V 0.023754 1.117699 44 V 0.033556 1.131452 45 V 0.038990 1.696242 46 V 0.171982 1.422404 47 V 0.278918 1.737041 48 V 0.279642 1.763754 49 V 0.288409 1.831238 50 V 0.293841 1.790954 51 V 0.349925 2.150845 52 V 0.360609 2.219928 53 V 0.393804 2.047082 54 V 0.419053 1.876806 55 V 0.442637 1.889483 56 V 0.471341 2.235634 57 V 0.490188 2.238680 58 V 0.519959 1.883034 59 V 0.526500 2.608037 60 V 0.547599 2.503315 61 V 0.578378 2.328651 62 V 0.588203 2.404197 63 V 0.609334 2.542048 64 V 0.619240 2.195579 65 V 0.636622 2.376662 66 V 0.642138 2.202303 67 V 0.668865 2.490164 68 V 0.681909 2.118171 69 V 0.682486 2.231471 70 V 0.695425 2.260832 71 V 0.714821 2.541028 72 V 0.726584 2.381263 73 V 0.732754 2.466440 74 V 0.745189 2.343157 75 V 0.776203 2.508664 76 V 0.778334 2.644737 77 V 0.801531 2.416507 78 V 0.818617 3.491635 79 V 0.823861 2.292904 80 V 0.997610 2.417641 81 V 1.027478 2.362159 82 V 1.097760 2.725334 83 V 1.246587 2.456602 84 V 1.252753 2.639400 85 V 1.261038 2.518834 86 V 1.263152 2.563965 87 V 1.290651 2.562847 88 V 1.307119 2.577907 89 V 1.344897 2.648134 90 V 1.371047 2.654087 91 V 1.451639 2.819753 92 V 1.523683 2.940698 93 V 1.550121 3.162460 94 V 1.599997 3.233699 95 V 1.609397 3.163433 96 V 1.613762 3.152718 97 V 1.633757 2.951402 98 V 1.657466 3.337600 99 V 1.667232 3.286694 100 V 1.686870 3.373808 101 V 1.689772 3.091432 102 V 1.764012 3.075219 103 V 1.771987 3.178414 104 V 1.815538 2.887064 105 V 1.820110 3.056830 106 V 1.826484 2.875917 107 V 1.838150 3.140046 108 V 1.860230 3.205043 109 V 1.867996 3.299274 110 V 1.890713 3.233881 111 V 1.890822 3.394850 112 V 1.905205 3.369725 113 V 1.908548 3.383682 114 V 1.920214 3.184744 115 V 1.946581 3.322041 116 V 1.971647 3.582428 117 V 2.075317 3.269738 118 V 2.102635 3.508029 119 V 2.112343 3.502692 120 V 2.168415 3.522953 121 V 2.204074 3.373770 122 V 2.213543 3.366255 123 V 2.314503 3.573935 124 V 2.387661 3.698621 125 V 2.407931 3.722907 126 V 2.432926 3.733507 127 V 2.436503 3.608666 128 V 2.455422 3.596385 129 V 2.465540 3.664574 130 V 2.479096 3.830286 131 V 2.494409 3.929329 132 V 2.533522 3.915344 133 V 2.616092 4.493809 134 V 2.655586 3.792891 135 V 2.670324 3.904228 136 V 2.674606 3.899285 137 V 2.711693 4.080758 138 V 2.712202 4.106908 139 V 2.731742 4.215473 140 V 2.768288 4.285421 141 V 2.800209 4.289718 142 V 2.943981 5.217971 143 V 2.998107 5.256610 144 V 3.031233 4.967037 145 V 3.033573 4.946400 146 V 3.150050 5.539407 147 V 3.194182 5.054424 148 V 3.202281 5.058020 149 V 3.219655 5.088128 150 V 3.223455 5.112743 151 V 3.232662 5.215386 152 V 3.298899 5.172037 153 V 3.310910 5.146301 154 V 3.904680 10.327256 155 V 3.973265 10.478153 156 V 4.097245 10.384516 157 V 4.306981 10.109303 158 V 4.322931 10.125619 159 V 4.335532 10.131230 160 V 4.544536 10.579326 Total kinetic energy from orbitals= 3.033941104202D+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: [N(CH3)3(CH2CN]+ MO Storage needed: 77950 in NPA, 103219 in NBO (1703934200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.30172 2 C 1 S Val( 2S) 1.11891 -0.48841 3 C 1 S Ryd( 3S) 0.00134 1.10042 4 C 1 S Ryd( 4S) 0.00001 4.12389 5 C 1 px Val( 2p) 1.29635 -0.31275 6 C 1 px Ryd( 3p) 0.00299 0.51962 7 C 1 py Val( 2p) 1.12060 -0.29930 8 C 1 py Ryd( 3p) 0.00328 0.48122 9 C 1 pz Val( 2p) 0.93854 -0.28515 10 C 1 pz Ryd( 3p) 0.00334 0.43146 11 C 1 dxy Ryd( 3d) 0.00088 2.32113 12 C 1 dxz Ryd( 3d) 0.00017 1.84549 13 C 1 dyz Ryd( 3d) 0.00135 2.18399 14 C 1 dx2y2 Ryd( 3d) 0.00046 1.97406 15 C 1 dz2 Ryd( 3d) 0.00085 2.14300 16 H 2 S Val( 1S) 0.71679 -0.09010 17 H 2 S Ryd( 2S) 0.00062 0.50404 18 H 2 px Ryd( 2p) 0.00030 2.67082 19 H 2 py Ryd( 2p) 0.00016 2.32511 20 H 2 pz Ryd( 2p) 0.00005 2.11697 21 H 3 S Val( 1S) 0.72530 -0.09954 22 H 3 S Ryd( 2S) 0.00048 0.46697 23 H 3 px Ryd( 2p) 0.00022 2.54378 24 H 3 py Ryd( 2p) 0.00022 2.42983 25 H 3 pz Ryd( 2p) 0.00005 2.10626 26 H 4 S Val( 1S) 0.72952 -0.10255 27 H 4 S Ryd( 2S) 0.00050 0.46724 28 H 4 px Ryd( 2p) 0.00006 2.16588 29 H 4 py Ryd( 2p) 0.00012 2.34284 30 H 4 pz Ryd( 2p) 0.00033 2.56866 31 C 5 S Cor( 1S) 1.99915 -10.34210 32 C 5 S Val( 2S) 1.05537 -0.47731 33 C 5 S Ryd( 3S) 0.00201 1.23126 34 C 5 S Ryd( 4S) 0.00004 4.18095 35 C 5 px Val( 2p) 0.92129 -0.31019 36 C 5 px Ryd( 3p) 0.00333 0.47119 37 C 5 py Val( 2p) 1.04670 -0.32371 38 C 5 py Ryd( 3p) 0.00184 0.45365 39 C 5 pz Val( 2p) 1.31922 -0.34819 40 C 5 pz Ryd( 3p) 0.00431 0.69627 41 C 5 dxy Ryd( 3d) 0.00140 2.07476 42 C 5 dxz Ryd( 3d) 0.00037 1.82406 43 C 5 dyz Ryd( 3d) 0.00100 2.29068 44 C 5 dx2y2 Ryd( 3d) 0.00065 1.95679 45 C 5 dz2 Ryd( 3d) 0.00095 2.10103 46 H 6 S Val( 1S) 0.68971 -0.10785 47 H 6 S Ryd( 2S) 0.00091 0.44771 48 H 6 px Ryd( 2p) 0.00006 2.16026 49 H 6 py Ryd( 2p) 0.00019 2.37915 50 H 6 pz Ryd( 2p) 0.00027 2.59109 51 H 7 S Val( 1S) 0.68971 -0.10785 52 H 7 S Ryd( 2S) 0.00091 0.44771 53 H 7 px Ryd( 2p) 0.00006 2.16028 54 H 7 py Ryd( 2p) 0.00019 2.37907 55 H 7 pz Ryd( 2p) 0.00027 2.59117 56 C 8 S Cor( 1S) 1.99946 -10.30719 57 C 8 S Val( 2S) 1.11681 -0.49284 58 C 8 S Ryd( 3S) 0.00127 1.11980 59 C 8 S Ryd( 4S) 0.00001 4.12135 60 C 8 px Val( 2p) 0.90268 -0.28770 61 C 8 px Ryd( 3p) 0.00338 0.42951 62 C 8 py Val( 2p) 1.16307 -0.30779 63 C 8 py Ryd( 3p) 0.00327 0.48290 64 C 8 pz Val( 2p) 1.28864 -0.31677 65 C 8 pz Ryd( 3p) 0.00302 0.51322 66 C 8 dxy Ryd( 3d) 0.00123 2.19101 67 C 8 dxz Ryd( 3d) 0.00017 1.85130 68 C 8 dyz Ryd( 3d) 0.00094 2.31909 69 C 8 dx2y2 Ryd( 3d) 0.00047 1.93866 70 C 8 dz2 Ryd( 3d) 0.00092 2.16064 71 H 9 S Val( 1S) 0.72215 -0.10115 72 H 9 S Ryd( 2S) 0.00046 0.46219 73 H 9 px Ryd( 2p) 0.00029 2.50028 74 H 9 py Ryd( 2p) 0.00015 2.41884 75 H 9 pz Ryd( 2p) 0.00006 2.15932 76 H 10 S Val( 1S) 0.72824 -0.10604 77 H 10 S Ryd( 2S) 0.00051 0.46556 78 H 10 px Ryd( 2p) 0.00006 2.10105 79 H 10 py Ryd( 2p) 0.00018 2.36561 80 H 10 pz Ryd( 2p) 0.00026 2.59758 81 H 11 S Val( 1S) 0.72824 -0.10604 82 H 11 S Ryd( 2S) 0.00051 0.46556 83 H 11 px Ryd( 2p) 0.00006 2.10104 84 H 11 py Ryd( 2p) 0.00018 2.36564 85 H 11 pz Ryd( 2p) 0.00026 2.59757 86 C 12 S Cor( 1S) 1.99946 -10.30172 87 C 12 S Val( 2S) 1.11891 -0.48842 88 C 12 S Ryd( 3S) 0.00134 1.10042 89 C 12 S Ryd( 4S) 0.00001 4.12388 90 C 12 px Val( 2p) 1.29636 -0.31275 91 C 12 px Ryd( 3p) 0.00299 0.51962 92 C 12 py Val( 2p) 1.12059 -0.29930 93 C 12 py Ryd( 3p) 0.00328 0.48121 94 C 12 pz Val( 2p) 0.93853 -0.28515 95 C 12 pz Ryd( 3p) 0.00334 0.43146 96 C 12 dxy Ryd( 3d) 0.00088 2.32113 97 C 12 dxz Ryd( 3d) 0.00017 1.84549 98 C 12 dyz Ryd( 3d) 0.00135 2.18398 99 C 12 dx2y2 Ryd( 3d) 0.00046 1.97405 100 C 12 dz2 Ryd( 3d) 0.00085 2.14299 101 H 13 S Val( 1S) 0.72952 -0.10256 102 H 13 S Ryd( 2S) 0.00050 0.46724 103 H 13 px Ryd( 2p) 0.00006 2.16589 104 H 13 py Ryd( 2p) 0.00012 2.34283 105 H 13 pz Ryd( 2p) 0.00033 2.56866 106 H 14 S Val( 1S) 0.72530 -0.09954 107 H 14 S Ryd( 2S) 0.00048 0.46697 108 H 14 px Ryd( 2p) 0.00022 2.54380 109 H 14 py Ryd( 2p) 0.00022 2.42982 110 H 14 pz Ryd( 2p) 0.00005 2.10626 111 H 15 S Val( 1S) 0.71679 -0.09010 112 H 15 S Ryd( 2S) 0.00062 0.50402 113 H 15 px Ryd( 2p) 0.00030 2.67080 114 H 15 py Ryd( 2p) 0.00016 2.32512 115 H 15 pz Ryd( 2p) 0.00005 2.11697 116 N 16 S Cor( 1S) 1.99950 -14.50012 117 N 16 S Val( 2S) 1.25953 -0.83729 118 N 16 S Ryd( 3S) 0.00071 1.53820 119 N 16 S Ryd( 4S) 0.00001 3.83141 120 N 16 px Val( 2p) 1.32829 -0.51446 121 N 16 px Ryd( 3p) 0.00033 0.76768 122 N 16 py Val( 2p) 1.33981 -0.51463 123 N 16 py Ryd( 3p) 0.00044 0.79821 124 N 16 pz Val( 2p) 1.35549 -0.51536 125 N 16 pz Ryd( 3p) 0.00039 0.82624 126 N 16 dxy Ryd( 3d) 0.00110 2.10107 127 N 16 dxz Ryd( 3d) 0.00070 1.70618 128 N 16 dyz Ryd( 3d) 0.00101 2.11373 129 N 16 dx2y2 Ryd( 3d) 0.00070 1.80864 130 N 16 dz2 Ryd( 3d) 0.00103 2.01866 131 C 17 S Cor( 1S) 1.99940 -10.27355 132 C 17 S Val( 2S) 0.83807 -0.32317 133 C 17 S Ryd( 3S) 0.00738 0.93440 134 C 17 S Ryd( 4S) 0.00029 3.48942 135 C 17 px Val( 2p) 0.99192 -0.15445 136 C 17 px Ryd( 3p) 0.01578 0.56753 137 C 17 py Val( 2p) 0.97787 -0.24498 138 C 17 py Ryd( 3p) 0.00535 0.53283 139 C 17 pz Val( 2p) 0.95088 -0.27666 140 C 17 pz Ryd( 3p) 0.00233 0.46878 141 C 17 dxy Ryd( 3d) 0.00047 2.51510 142 C 17 dxz Ryd( 3d) 0.00055 2.09230 143 C 17 dyz Ryd( 3d) 0.00028 1.73476 144 C 17 dx2y2 Ryd( 3d) 0.00058 2.37268 145 C 17 dz2 Ryd( 3d) 0.00019 1.95614 146 N 18 S Cor( 1S) 1.99966 -14.24953 147 N 18 S Val( 2S) 1.59681 -0.75085 148 N 18 S Ryd( 3S) 0.00415 1.73389 149 N 18 S Ryd( 4S) 0.00000 3.91895 150 N 18 px Val( 2p) 1.39887 -0.33178 151 N 18 px Ryd( 3p) 0.00154 0.64311 152 N 18 py Val( 2p) 1.11098 -0.31120 153 N 18 py Ryd( 3p) 0.00094 0.64926 154 N 18 pz Val( 2p) 1.05920 -0.30483 155 N 18 pz Ryd( 3p) 0.00023 0.65132 156 N 18 dxy Ryd( 3d) 0.00411 2.03472 157 N 18 dxz Ryd( 3d) 0.00350 1.69251 158 N 18 dyz Ryd( 3d) 0.00083 1.61297 159 N 18 dx2y2 Ryd( 3d) 0.00407 1.86747 160 N 18 dz2 Ryd( 3d) 0.00137 1.78350 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48854 1.99946 4.47440 0.01468 6.48854 H 2 0.28208 0.00000 0.71679 0.00113 0.71792 H 3 0.27372 0.00000 0.72530 0.00098 0.72628 H 4 0.26948 0.00000 0.72952 0.00101 0.73052 C 5 -0.35762 1.99915 4.34258 0.01588 6.35762 H 6 0.30886 0.00000 0.68971 0.00143 0.69114 H 7 0.30886 0.00000 0.68971 0.00143 0.69114 C 8 -0.48536 1.99946 4.47121 0.01469 6.48536 H 9 0.27689 0.00000 0.72215 0.00096 0.72311 H 10 0.27074 0.00000 0.72824 0.00101 0.72926 H 11 0.27074 0.00000 0.72824 0.00101 0.72926 C 12 -0.48853 1.99946 4.47440 0.01468 6.48853 H 13 0.26948 0.00000 0.72952 0.00101 0.73052 H 14 0.27372 0.00000 0.72530 0.00098 0.72628 H 15 0.28208 0.00000 0.71679 0.00113 0.71792 N 16 -0.28903 1.99950 5.28313 0.00641 7.28903 C 17 0.20868 1.99940 3.75874 0.03319 5.79132 N 18 -0.18625 1.99966 5.16586 0.02074 7.18625 ======================================================================= * Total * 1.00000 13.99608 39.87159 0.13234 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87159 ( 99.6790% of 40) Natural Minimal Basis 53.86766 ( 99.7549% of 54) Natural Rydberg Basis 0.13234 ( 0.2451% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 2 1S( 0.72) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 6 1S( 0.69) H 7 1S( 0.69) C 8 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 9 1S( 0.72) H 10 1S( 0.73) H 11 1S( 0.73) C 12 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 13 1S( 0.73) H 14 1S( 0.73) H 15 1S( 0.72) N 16 [core]2S( 1.26)2p( 4.02) C 17 [core]2S( 0.84)2p( 2.92)3S( 0.01)3p( 0.02) N 18 [core]2S( 1.60)2p( 3.57)3d( 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 53.68729 0.31271 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69123 ( 99.228% of 40) ================== ============================ Total Lewis 53.68729 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23961 ( 0.444% of 54) Rydberg non-Lewis 0.07311 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31271 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98996) BD ( 1) C 1 - H 2 ( 64.14%) 0.8009* C 1 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 0.7489 -0.0135 -0.4105 -0.0088 0.0167 -0.0226 -0.0148 0.0038 -0.0022 0.0121 -0.0110 ( 35.86%) 0.5988* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0192 0.0130 0.0033 2. (1.98974) BD ( 1) C 1 - H 3 ( 63.66%) 0.7979* C 1 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.6579 -0.0134 0.5476 0.0061 -0.0315 0.0221 -0.0184 0.0040 0.0034 -0.0057 0.0110 ( 36.34%) 0.6028* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0160 -0.0164 -0.0032 3. (1.99102) BD ( 1) C 1 - H 4 ( 63.48%) 0.7968* C 1 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.0588 0.0021 0.5149 -0.0250 -0.6829 -0.0117 -0.0019 0.0024 -0.0200 -0.0089 0.0065 ( 36.52%) 0.6043* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0012 -0.0096 0.0211 4. (1.98448) BD ( 1) C 1 - N 16 ( 33.12%) 0.5755* C 1 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.0437 0.0037 -0.5140 -0.0215 -0.7269 -0.0328 0.0018 0.0029 -0.0336 0.0117 -0.0204 ( 66.88%) 0.8178* N 16 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5036 0.0013 0.0001 -0.0512 0.0011 0.4937 0.0009 0.7070 -0.0008 0.0011 0.0019 -0.0140 0.0045 -0.0092 5. (1.97040) BD ( 1) C 5 - H 6 ( 65.40%) 0.8087* C 5 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5110 0.0071 -0.0006 -0.0962 0.0138 0.4786 0.0127 -0.7066 0.0193 -0.0025 0.0019 -0.0161 -0.0037 0.0132 ( 34.60%) 0.5882* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0007 -0.0152 0.0180 6. (1.97040) BD ( 1) C 5 - H 7 ( 65.40%) 0.8087* C 5 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5110 0.0071 -0.0006 -0.0962 0.0138 0.4786 0.0127 0.7067 -0.0193 -0.0025 -0.0019 0.0161 -0.0036 0.0132 ( 34.60%) 0.5882* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0007 -0.0152 -0.0180 7. (1.97745) BD ( 1) C 5 - N 16 ( 35.48%) 0.5956* C 5 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0204 0.0000 -0.6428 -0.0248 -0.6135 -0.0174 0.0000 0.0000 0.0320 0.0000 0.0000 -0.0011 -0.0197 ( 64.52%) 0.8033* N 16 s( 24.06%)p 3.15( 75.90%)d 0.00( 0.04%) 0.0000 0.4905 -0.0010 0.0003 0.6601 -0.0022 0.5685 0.0037 0.0000 0.0000 0.0166 0.0000 0.0000 0.0024 -0.0097 8. (1.98886) BD ( 1) C 5 - C 17 ( 51.35%) 0.7166* C 5 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5195 -0.0093 0.0016 0.7524 0.0110 -0.4036 0.0128 0.0000 0.0000 -0.0205 0.0000 0.0000 0.0105 -0.0126 ( 48.65%) 0.6975* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 0.7202 0.0407 0.0020 -0.6222 0.0128 0.3031 0.0093 0.0000 0.0000 -0.0114 0.0000 0.0000 0.0124 -0.0105 9. (1.98973) BD ( 1) C 8 - H 9 ( 63.82%) 0.7989* C 8 s( 26.50%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 -0.6315 -0.0112 -0.5787 0.0241 -0.0001 0.0000 0.0196 0.0000 0.0000 -0.0024 -0.0110 ( 36.18%) 0.6015* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0197 0.0122 0.0000 10. (1.99103) BD ( 1) C 8 - H 10 ( 63.55%) 0.7972* C 8 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.0234 -0.0248 0.4836 0.0045 0.7068 -0.0116 0.0018 0.0020 0.0177 -0.0057 0.0133 ( 36.45%) 0.6037* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0052 -0.0141 -0.0177 11. (1.99103) BD ( 1) C 8 - H 11 ( 63.55%) 0.7972* C 8 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.0233 -0.0248 0.4836 0.0045 -0.7068 0.0116 0.0018 -0.0021 -0.0177 -0.0057 0.0133 ( 36.45%) 0.6037* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0052 -0.0141 0.0177 12. (1.98350) BD ( 1) C 8 - N 16 ( 33.36%) 0.5776* C 8 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) -0.0003 -0.4530 0.0236 -0.0025 -0.7720 -0.0314 0.4418 0.0219 0.0000 0.0000 0.0302 0.0000 0.0000 -0.0178 0.0207 ( 66.64%) 0.8163* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 -0.0001 0.0000 0.7473 0.0013 -0.4347 0.0041 0.0000 0.0000 0.0136 0.0000 0.0000 -0.0068 0.0094 13. (1.99102) BD ( 1) C 12 - H 13 ( 63.48%) 0.7968* C 12 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.0589 0.0021 0.5148 -0.0250 0.6829 0.0117 -0.0019 -0.0024 0.0200 -0.0089 0.0065 ( 36.52%) 0.6043* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0012 -0.0096 -0.0211 14. (1.98974) BD ( 1) C 12 - H 14 ( 63.66%) 0.7979* C 12 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.6579 -0.0134 0.5476 0.0061 0.0316 -0.0221 -0.0184 -0.0040 -0.0034 -0.0057 0.0110 ( 36.34%) 0.6028* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0160 -0.0164 0.0032 15. (1.98996) BD ( 1) C 12 - H 15 ( 64.14%) 0.8009* C 12 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 0.7489 -0.0135 -0.4105 -0.0088 -0.0166 0.0226 -0.0148 -0.0038 0.0022 0.0121 -0.0110 ( 35.86%) 0.5988* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0192 0.0130 -0.0033 16. (1.98448) BD ( 1) C 12 - N 16 ( 33.12%) 0.5755* C 12 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.0436 0.0036 -0.5140 -0.0215 0.7269 0.0328 0.0018 -0.0029 0.0336 0.0117 -0.0204 ( 66.88%) 0.8178* N 16 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5036 0.0013 0.0001 -0.0511 0.0011 0.4937 0.0009 -0.7070 0.0008 0.0011 -0.0018 0.0140 0.0045 -0.0092 17. (1.99595) BD ( 1) C 17 - N 18 ( 42.68%) 0.6533* C 17 s( 47.94%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6909 -0.0450 -0.0044 0.6289 0.0592 -0.3473 -0.0266 0.0000 0.0000 -0.0114 0.0000 0.0000 0.0068 -0.0084 ( 57.32%) 0.7571* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 -0.6636 -0.0069 0.3233 0.0044 0.0000 0.0000 -0.0412 0.0000 0.0000 0.0315 -0.0303 18. (1.98640) BD ( 2) C 17 - N 18 ( 47.13%) 0.6865* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.9996 -0.0159 0.0000 0.0192 -0.0134 0.0000 0.0000 ( 52.87%) 0.7271* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.9979 0.0143 0.0000 -0.0574 0.0279 0.0000 0.0000 19. (1.96824) BD ( 3) C 17 - N 18 ( 49.36%) 0.7026* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0257 -0.0157 -0.0026 0.4604 -0.0087 0.8867 -0.0209 0.0001 0.0000 0.0102 0.0000 0.0000 0.0174 0.0011 ( 50.64%) 0.7116* N 18 s( 0.03%)p99.99( 99.57%)d15.45( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.4501 0.0058 0.8904 0.0143 0.0001 0.0000 -0.0385 0.0000 0.0000 -0.0506 0.0003 20. (1.99945) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 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. (1.99915) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 22. (1.99946) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99945) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 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 24. (1.99950) CR ( 1) N 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99940) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99965) CR ( 1) N 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 0.0004 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.96783) LP ( 1) N 18 s( 54.91%)p 0.82( 45.03%)d 0.00( 0.07%) -0.0007 0.7407 0.0204 -0.0002 0.5929 -0.0232 -0.3130 0.0146 0.0000 0.0000 0.0181 0.0000 0.0000 -0.0133 0.0125 28. (0.00309) RY*( 1) C 1 s( 0.07%)p99.99( 91.05%)d99.99( 8.88%) 0.0000 -0.0007 0.0267 -0.0017 0.0030 0.1171 -0.0159 -0.7864 0.0128 0.5272 0.0285 0.0291 -0.1290 0.0624 0.2580 29. (0.00283) RY*( 2) C 1 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.96%) 0.0000 -0.0015 0.0072 -0.0035 -0.0226 -0.9454 -0.0032 -0.1228 -0.0004 0.0318 -0.2311 -0.1821 -0.0196 0.0499 0.0133 30. (0.00149) RY*( 3) C 1 s( 59.57%)p 0.65( 38.83%)d 0.03( 1.60%) 0.0000 -0.0069 0.7718 0.0035 -0.0031 0.0222 0.0268 -0.3306 0.0378 -0.5257 0.0183 0.0043 0.1137 -0.0345 0.0390 31. (0.00029) RY*( 4) C 1 s( 37.64%)p 1.56( 58.69%)d 0.10( 3.68%) 0.0000 0.0167 0.5870 0.1777 0.0013 -0.0359 -0.0200 0.4343 -0.0291 0.6290 -0.0070 0.0020 0.1511 -0.0760 0.0900 32. (0.00002) RY*( 5) C 1 s( 0.72%)p 7.96( 5.70%)d99.99( 93.59%) 33. (0.00002) RY*( 6) C 1 s( 0.15%)p21.59( 3.18%)d99.99( 96.68%) 34. (0.00002) RY*( 7) C 1 s( 3.54%)p 0.69( 2.44%)d26.53( 94.02%) 35. (0.00001) RY*( 8) C 1 s( 1.08%)p 0.72( 0.78%)d91.01( 98.14%) 36. (0.00002) RY*( 9) C 1 s( 3.64%)p 1.73( 6.29%)d24.74( 90.07%) 37. (0.00000) RY*(10) C 1 s( 93.56%)p 0.03( 2.37%)d 0.04( 4.07%) 38. (0.00062) RY*( 1) H 2 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0125 -0.0357 -0.0170 39. (0.00006) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) 40. (0.00005) RY*( 3) H 2 s( 0.02%)p99.99( 99.98%) 41. (0.00001) RY*( 4) H 2 s( 0.09%)p99.99( 99.91%) 42. (0.00048) RY*( 1) H 3 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0275 -0.0326 -0.0118 43. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.25%)p99.99( 99.75%) 46. (0.00050) RY*( 1) H 4 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0010 0.0108 -0.0408 47. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 50. (0.00384) RY*( 1) C 5 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0324 0.9536 0.0000 -0.0851 -0.2871 0.0000 0.0000 51. (0.00324) RY*( 2) C 5 s( 0.73%)p99.99( 88.44%)d14.74( 10.82%) 0.0000 -0.0011 0.0805 0.0292 -0.0072 0.8388 -0.0189 -0.4247 0.0000 0.0000 0.0169 0.0000 0.0000 -0.3188 0.0796 52. (0.00182) RY*( 3) C 5 s( 87.78%)p 0.12( 10.38%)d 0.02( 1.85%) 0.0000 0.0025 0.9368 0.0108 -0.0140 0.0435 -0.0290 0.3175 0.0000 0.0000 -0.0972 0.0000 0.0000 -0.0848 -0.0428 53. (0.00064) RY*( 4) C 5 s( 1.72%)p30.29( 51.95%)d27.01( 46.33%) 0.0000 0.0129 0.1270 -0.0294 0.0065 -0.4664 0.0027 -0.5495 0.0000 0.0000 -0.4801 0.0000 0.0000 -0.4445 0.1879 54. (0.00038) RY*( 5) C 5 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0002 -0.0100 0.0262 0.0003 -0.9317 0.3621 0.0001 0.0000 55. (0.00037) RY*( 6) C 5 s( 8.27%)p 4.67( 38.61%)d 6.42( 53.12%) 0.0000 0.0090 0.2874 -0.0057 0.0355 -0.2237 0.0261 -0.5780 0.0000 -0.0001 0.6574 0.0004 -0.0001 0.2334 -0.2113 56. (0.00004) RY*( 7) C 5 s( 0.67%)p15.32( 10.29%)d99.99( 89.04%) 57. (0.00003) RY*( 8) C 5 s( 97.30%)p 0.00( 0.18%)d 0.03( 2.53%) 58. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 8.94%)d10.18( 91.06%) 59. (0.00001) RY*(10) C 5 s( 3.50%)p 0.13( 0.44%)d27.45( 96.06%) 60. (0.00094) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 0.1218 -0.0235 -0.0701 61. (0.00005) RY*( 2) H 6 s( 1.36%)p72.43( 98.64%) 62. (0.00005) RY*( 3) H 6 s( 0.43%)p99.99( 99.57%) 63. (0.00001) RY*( 4) H 6 s( 0.29%)p99.99( 99.71%) 64. (0.00094) RY*( 1) H 7 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 0.1218 -0.0235 0.0701 65. (0.00005) RY*( 2) H 7 s( 1.36%)p72.43( 98.64%) 66. (0.00005) RY*( 3) H 7 s( 0.43%)p99.99( 99.57%) 67. (0.00001) RY*( 4) H 7 s( 0.29%)p99.99( 99.71%) 68. (0.00310) RY*( 1) C 8 s( 0.00%)p 1.00( 91.10%)d 0.10( 8.89%) 0.0000 0.0025 0.0060 -0.0008 0.0135 0.4832 0.0191 0.8228 0.0000 0.0000 0.1830 0.0000 0.0000 0.2239 -0.0727 69. (0.00304) RY*( 2) C 8 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0207 0.9503 0.0000 0.2144 -0.2249 0.0000 0.0000 70. (0.00137) RY*( 3) C 8 s( 61.05%)p 0.61( 37.07%)d 0.03( 1.88%) 0.0000 -0.0070 0.7813 0.0069 0.0375 -0.5286 -0.0233 0.2990 0.0000 0.0000 -0.0895 0.0000 0.0000 0.0688 -0.0779 71. (0.00027) RY*( 4) C 8 s( 36.53%)p 1.66( 60.48%)d 0.08( 2.99%) 0.0000 0.0170 0.5738 0.1891 -0.0301 0.6632 0.0180 -0.4046 0.0000 0.0000 -0.1091 0.0000 0.0000 0.1012 -0.0881 72. (0.00002) RY*( 5) C 8 s( 2.93%)p 1.24( 3.64%)d31.87( 93.43%) 73. (0.00001) RY*( 6) C 8 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 74. (0.00001) RY*( 7) C 8 s( 0.00%)p 1.00( 4.87%)d19.52( 95.13%) 75. (0.00002) RY*( 8) C 8 s( 1.51%)p 3.37( 5.07%)d62.03( 93.42%) 76. (0.00001) RY*( 9) C 8 s( 2.15%)p 0.27( 0.59%)d45.32( 97.26%) 77. (0.00000) RY*(10) C 8 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 78. (0.00046) RY*( 1) H 9 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0363 -0.0229 0.0000 79. (0.00005) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 80. (0.00006) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 81. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 82. (0.00051) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0238 0.0184 0.0340 83. (0.00005) RY*( 2) H 10 s( 0.01%)p99.99( 99.99%) 84. (0.00005) RY*( 3) H 10 s( 0.01%)p 1.00( 99.99%) 85. (0.00000) RY*( 4) H 10 s( 0.24%)p99.99( 99.76%) 86. (0.00051) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0238 0.0184 -0.0340 87. (0.00005) RY*( 2) H 11 s( 0.01%)p99.99( 99.99%) 88. (0.00005) RY*( 3) H 11 s( 0.01%)p 1.00( 99.99%) 89. (0.00000) RY*( 4) H 11 s( 0.24%)p99.99( 99.76%) 90. (0.00309) RY*( 1) C 12 s( 0.07%)p99.99( 91.05%)d99.99( 8.88%) 0.0000 -0.0007 0.0267 -0.0017 0.0030 0.1171 -0.0159 -0.7865 -0.0128 -0.5272 0.0285 -0.0291 0.1290 0.0624 0.2580 91. (0.00283) RY*( 2) C 12 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.96%) 0.0000 -0.0015 0.0073 -0.0035 -0.0226 -0.9454 -0.0032 -0.1227 0.0004 -0.0319 -0.2311 0.1821 0.0196 0.0498 0.0133 92. (0.00149) RY*( 3) C 12 s( 59.57%)p 0.65( 38.83%)d 0.03( 1.60%) 0.0000 -0.0069 0.7718 0.0035 -0.0031 0.0222 0.0268 -0.3306 -0.0378 0.5257 0.0183 -0.0043 -0.1137 -0.0345 0.0390 93. (0.00029) RY*( 4) C 12 s( 37.64%)p 1.56( 58.68%)d 0.10( 3.68%) 0.0000 0.0167 0.5870 0.1777 0.0013 -0.0359 -0.0200 0.4343 0.0291 -0.6290 -0.0069 -0.0020 -0.1511 -0.0760 0.0900 94. (0.00002) RY*( 5) C 12 s( 0.72%)p 7.96( 5.70%)d99.99( 93.59%) 95. (0.00002) RY*( 6) C 12 s( 0.15%)p21.54( 3.18%)d99.99( 96.68%) 96. (0.00002) RY*( 7) C 12 s( 3.54%)p 0.69( 2.44%)d26.53( 94.02%) 97. (0.00001) RY*( 8) C 12 s( 1.08%)p 0.72( 0.78%)d91.04( 98.14%) 98. (0.00002) RY*( 9) C 12 s( 3.64%)p 1.73( 6.29%)d24.75( 90.07%) 99. (0.00000) RY*(10) C 12 s( 93.56%)p 0.03( 2.37%)d 0.04( 4.07%) 100. (0.00050) RY*( 1) H 13 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0010 0.0108 0.0408 101. (0.00006) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 102. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 103. (0.00000) RY*( 4) H 13 s( 0.23%)p99.99( 99.77%) 104. (0.00048) RY*( 1) H 14 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0275 -0.0326 0.0118 105. (0.00005) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 106. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 107. (0.00000) RY*( 4) H 14 s( 0.25%)p99.99( 99.75%) 108. (0.00062) RY*( 1) H 15 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0125 -0.0358 0.0170 109. (0.00006) RY*( 2) H 15 s( 0.13%)p99.99( 99.87%) 110. (0.00005) RY*( 3) H 15 s( 0.02%)p99.99( 99.98%) 111. (0.00001) RY*( 4) H 15 s( 0.09%)p99.99( 99.91%) 112. (0.00075) RY*( 1) N 16 s( 72.33%)p 0.10( 6.93%)d 0.29( 20.74%) 0.0000 0.0011 0.8505 -0.0027 0.0045 -0.2237 0.0009 0.1387 0.0000 0.0000 -0.2730 0.0000 0.0000 -0.3430 -0.1232 113. (0.00075) RY*( 2) N 16 s( 0.00%)p 1.00( 23.80%)d 3.20( 76.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 0.4878 0.0000 0.7620 0.4259 0.0000 0.0001 114. (0.00068) RY*( 3) N 16 s( 13.94%)p 0.01( 0.20%)d 6.16( 85.86%) 0.0000 0.0008 0.3726 0.0226 0.0007 0.0308 0.0074 -0.0318 0.0000 0.0000 0.0479 -0.0002 0.0001 0.5994 0.7050 115. (0.00065) RY*( 4) N 16 s( 0.00%)p 1.00( 10.14%)d 8.87( 89.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0163 0.3179 0.0000 -0.6095 0.7261 0.0000 -0.0003 116. (0.00061) RY*( 5) N 16 s( 5.39%)p 7.23( 38.96%)d10.33( 55.66%) 0.0000 0.0008 0.2293 -0.0360 0.0100 0.3907 -0.0127 -0.4865 0.0000 -0.0001 -0.1968 0.0002 -0.0001 0.4698 -0.5451 117. (0.00057) RY*( 6) N 16 s( 6.30%)p 0.44( 2.76%)d14.44( 90.94%) 0.0000 0.0000 0.2500 0.0212 -0.0184 -0.1063 -0.0112 0.1260 0.0000 0.0000 0.8971 0.0001 0.0000 0.1317 -0.2953 118. (0.00040) RY*( 7) N 16 s( 1.67%)p32.14( 53.61%)d26.81( 44.73%) 0.0000 0.0003 0.1159 -0.0570 -0.0045 0.3064 0.0101 -0.6649 0.0000 -0.0001 0.2794 -0.0001 0.0000 -0.5176 0.3182 119. (0.00022) RY*( 8) N 16 s( 0.00%)p 1.00( 66.11%)d 0.51( 33.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 -0.0092 0.8130 0.0000 -0.2188 -0.5395 0.0001 0.0000 120. (0.00020) RY*( 9) N 16 s( 0.94%)p99.99( 97.18%)d 1.99( 1.87%) 0.0000 0.0032 0.0965 0.0098 -0.0035 0.8310 0.0016 0.5303 0.0000 0.0003 0.0294 -0.0001 -0.0001 -0.1269 0.0422 121. (0.00001) RY*(10) N 16 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 122. (0.01851) RY*( 1) C 17 s( 17.97%)p 4.53( 81.40%)d 0.03( 0.63%) 0.0000 0.0440 0.4154 -0.0725 0.0589 -0.7989 -0.0231 0.4145 0.0000 0.0000 -0.0487 0.0000 0.0000 0.0481 -0.0399 123. (0.00266) RY*( 2) C 17 s( 0.00%)p 1.00( 85.43%)d 0.17( 14.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0237 0.9240 0.0000 -0.3170 0.2127 0.0000 0.0000 124. (0.00211) RY*( 3) C 17 s( 15.12%)p 5.26( 79.47%)d 0.36( 5.41%) 0.0000 -0.0184 0.3813 0.0734 0.0336 0.5543 0.0170 0.6972 0.0000 0.0001 -0.1679 0.0000 0.0000 -0.1605 0.0128 125. (0.00086) RY*( 4) C 17 s( 67.58%)p 0.32( 21.71%)d 0.16( 10.72%) 0.0000 -0.0087 0.7570 0.3204 0.0281 0.1324 -0.0161 -0.4455 0.0000 0.0000 0.2553 0.0000 0.0000 0.2049 -0.0026 126. (0.00009) RY*( 5) C 17 s( 66.84%)p 0.06( 4.05%)d 0.44( 29.11%) 127. (0.00003) RY*( 6) C 17 s( 0.00%)p 1.00( 6.95%)d13.38( 93.05%) 128. (0.00002) RY*( 7) C 17 s( 23.26%)p 0.28( 6.58%)d 3.02( 70.16%) 129. (0.00001) RY*( 8) C 17 s( 8.94%)p 0.68( 6.10%)d 9.50( 84.96%) 130. (0.00001) RY*( 9) C 17 s( 0.00%)p 1.00( 7.68%)d12.03( 92.32%) 131. (0.00000) RY*(10) C 17 s( 0.22%)p 3.85( 0.86%)d99.99( 98.92%) 132. (0.00222) RY*( 1) N 18 s( 72.02%)p 0.38( 27.09%)d 0.01( 0.89%) 0.0000 0.0254 0.8481 0.0180 -0.0314 0.3751 0.0183 -0.3590 0.0000 -0.0001 0.0352 0.0000 0.0000 -0.0771 0.0411 133. (0.00016) RY*( 2) N 18 s( 21.23%)p 2.90( 61.56%)d 0.81( 17.22%) 0.0000 -0.0221 0.4449 -0.1177 -0.0034 -0.7699 0.0008 0.1508 0.0000 0.0000 -0.3234 0.0000 0.0000 0.1522 -0.2107 134. (0.00002) RY*( 3) N 18 s( 6.64%)p12.53( 83.14%)d 1.54( 10.22%) 135. (0.00000) RY*( 4) N 18 s( 96.02%)p 0.04( 3.89%)d 0.00( 0.09%) 136. (0.00001) RY*( 5) N 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 137. (0.00000) RY*( 6) N 18 s( 2.84%)p 4.20( 11.91%)d30.07( 85.25%) 138. (0.00000) RY*( 7) N 18 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 139. (0.00000) RY*( 8) N 18 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 140. (0.00000) RY*( 9) N 18 s( 0.41%)p21.87( 8.99%)d99.99( 90.60%) 141. (0.00000) RY*(10) N 18 s( 0.77%)p 5.63( 4.33%)d99.99( 94.90%) 142. (0.00556) BD*( 1) C 1 - H 2 ( 35.86%) 0.5988* C 1 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 -0.7489 0.0135 0.4105 0.0088 -0.0167 0.0226 0.0148 -0.0038 0.0022 -0.0121 0.0110 ( 64.14%) -0.8009* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0192 -0.0130 -0.0033 143. (0.00412) BD*( 1) C 1 - H 3 ( 36.34%) 0.6028* C 1 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.6579 0.0134 -0.5476 -0.0061 0.0315 -0.0221 0.0184 -0.0040 -0.0034 0.0057 -0.0110 ( 63.66%) -0.7979* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0160 0.0164 0.0032 144. (0.00444) BD*( 1) C 1 - H 4 ( 36.52%) 0.6043* C 1 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 0.0588 -0.0021 -0.5149 0.0250 0.6829 0.0117 0.0019 -0.0024 0.0200 0.0089 -0.0065 ( 63.48%) -0.7968* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0012 0.0096 -0.0211 145. (0.01786) BD*( 1) C 1 - N 16 ( 66.88%) 0.8178* C 1 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.0437 0.0037 -0.5140 -0.0215 -0.7269 -0.0328 0.0018 0.0029 -0.0336 0.0117 -0.0204 ( 33.12%) -0.5755* N 16 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5036 0.0013 0.0001 -0.0512 0.0011 0.4937 0.0009 0.7070 -0.0008 0.0011 0.0019 -0.0140 0.0045 -0.0092 146. (0.01269) BD*( 1) C 5 - H 6 ( 34.60%) 0.5882* C 5 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5110 -0.0071 0.0006 0.0962 -0.0138 -0.4786 -0.0127 0.7066 -0.0193 0.0025 -0.0019 0.0161 0.0037 -0.0132 ( 65.40%) -0.8087* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0007 0.0152 -0.0180 147. (0.01269) BD*( 1) C 5 - H 7 ( 34.60%) 0.5882* C 5 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5110 -0.0071 0.0006 0.0962 -0.0138 -0.4786 -0.0127 -0.7067 0.0193 0.0025 0.0019 -0.0161 0.0036 -0.0132 ( 65.40%) -0.8087* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0007 0.0152 0.0180 148. (0.04337) BD*( 1) C 5 - N 16 ( 64.52%) 0.8033* C 5 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0204 0.0000 -0.6428 -0.0248 -0.6135 -0.0174 0.0000 0.0000 0.0320 0.0000 0.0000 -0.0011 -0.0197 ( 35.48%) -0.5956* N 16 s( 24.06%)p 3.15( 75.90%)d 0.00( 0.04%) 0.0000 0.4905 -0.0010 0.0003 0.6601 -0.0022 0.5685 0.0037 0.0000 0.0000 0.0166 0.0000 0.0000 0.0024 -0.0097 149. (0.02335) BD*( 1) C 5 - C 17 ( 48.65%) 0.6975* C 5 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5195 0.0093 -0.0016 -0.7524 -0.0110 0.4036 -0.0128 0.0000 0.0000 0.0205 0.0000 0.0000 -0.0105 0.0126 ( 51.35%) -0.7166* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 -0.7202 -0.0407 -0.0020 0.6222 -0.0128 -0.3031 -0.0093 0.0000 0.0000 0.0114 0.0000 0.0000 -0.0124 0.0105 150. (0.00406) BD*( 1) C 8 - H 9 ( 36.18%) 0.6015* C 8 s( 26.50%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 0.6315 0.0112 0.5787 -0.0241 0.0001 0.0000 -0.0196 0.0000 0.0000 0.0024 0.0110 ( 63.82%) -0.7989* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0197 -0.0122 0.0000 151. (0.00470) BD*( 1) C 8 - H 10 ( 36.45%) 0.6037* C 8 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.0234 0.0248 -0.4836 -0.0045 -0.7068 0.0116 -0.0018 -0.0020 -0.0177 0.0057 -0.0133 ( 63.55%) -0.7972* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0052 0.0141 0.0177 152. (0.00470) BD*( 1) C 8 - H 11 ( 36.45%) 0.6037* C 8 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.0233 0.0248 -0.4836 -0.0045 0.7068 -0.0116 -0.0018 0.0021 0.0177 0.0057 -0.0133 ( 63.55%) -0.7972* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0052 0.0141 -0.0177 153. (0.01629) BD*( 1) C 8 - N 16 ( 66.64%) 0.8163* C 8 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) -0.0003 -0.4530 0.0236 -0.0025 -0.7720 -0.0314 0.4418 0.0219 0.0000 0.0000 0.0302 0.0000 0.0000 -0.0178 0.0207 ( 33.36%) -0.5776* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 -0.0001 0.0000 0.7473 0.0013 -0.4347 0.0041 0.0000 0.0000 0.0136 0.0000 0.0000 -0.0068 0.0094 154. (0.00444) BD*( 1) C 12 - H 13 ( 36.52%) 0.6043* C 12 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 0.0589 -0.0021 -0.5148 0.0250 -0.6829 -0.0117 0.0019 0.0024 -0.0200 0.0089 -0.0065 ( 63.48%) -0.7968* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0012 0.0096 0.0211 155. (0.00412) BD*( 1) C 12 - H 14 ( 36.34%) 0.6028* C 12 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.6579 0.0134 -0.5476 -0.0061 -0.0316 0.0221 0.0184 0.0040 0.0034 0.0057 -0.0110 ( 63.66%) -0.7979* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0160 0.0164 -0.0032 156. (0.00556) BD*( 1) C 12 - H 15 ( 35.86%) 0.5988* C 12 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 -0.7489 0.0135 0.4105 0.0088 0.0166 -0.0226 0.0148 0.0038 -0.0022 -0.0121 0.0110 ( 64.14%) -0.8009* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0192 -0.0130 0.0033 157. (0.01786) BD*( 1) C 12 - N 16 ( 66.88%) 0.8178* C 12 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.0436 0.0036 -0.5140 -0.0215 0.7269 0.0328 0.0018 -0.0029 0.0336 0.0117 -0.0204 ( 33.12%) -0.5755* N 16 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5036 0.0013 0.0001 -0.0511 0.0011 0.4937 0.0009 -0.7070 0.0008 0.0011 -0.0018 0.0140 0.0045 -0.0092 158. (0.00989) BD*( 1) C 17 - N 18 ( 57.32%) 0.7571* C 17 s( 47.94%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6909 -0.0450 -0.0044 0.6289 0.0592 -0.3473 -0.0266 0.0000 0.0000 -0.0114 0.0000 0.0000 0.0068 -0.0084 ( 42.68%) -0.6533* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 -0.6636 -0.0069 0.3233 0.0044 0.0000 0.0000 -0.0412 0.0000 0.0000 0.0315 -0.0303 159. (0.02868) BD*( 2) C 17 - N 18 ( 52.87%) 0.7271* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.9996 -0.0159 0.0000 0.0192 -0.0134 0.0000 0.0000 ( 47.13%) -0.6865* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.9979 0.0143 0.0000 -0.0574 0.0279 0.0000 0.0000 160. (0.01521) BD*( 3) C 17 - N 18 ( 50.64%) 0.7116* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0257 -0.0157 -0.0026 0.4604 -0.0087 0.8867 -0.0209 0.0001 0.0000 0.0102 0.0000 0.0000 0.0174 0.0011 ( 49.36%) -0.7026* N 18 s( 0.03%)p99.99( 99.57%)d15.45( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.4501 0.0058 0.8904 0.0143 0.0001 0.0000 -0.0385 0.0000 0.0000 -0.0506 0.0003 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 ======================================================================================== 7. BD ( 1) C 5 - N 16 90.0 222.0 90.0 223.4 1.4 -- -- -- 17. BD ( 1) C 17 - N 18 90.0 332.5 90.0 331.5 1.0 90.0 154.0 1.5 18. BD ( 2) C 17 - N 18 90.0 332.5 0.0 0.0 90.0 0.0 0.0 90.0 19. BD ( 3) C 17 - N 18 90.0 332.5 90.0 62.5 90.0 90.0 63.3 89.2 27. LP ( 1) N 18 -- -- 90.0 332.4 -- -- -- -- 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 - H 2 /153. BD*( 1) C 8 - N 16 2.58 0.76 0.040 2. BD ( 1) C 1 - H 3 /148. BD*( 1) C 5 - N 16 3.00 0.74 0.042 3. BD ( 1) C 1 - H 4 /157. BD*( 1) C 12 - N 16 2.59 0.77 0.040 4. BD ( 1) C 1 - N 16 / 50. RY*( 1) C 5 1.22 1.81 0.042 4. BD ( 1) C 1 - N 16 / 69. RY*( 2) C 8 0.95 1.60 0.035 4. BD ( 1) C 1 - N 16 / 90. RY*( 1) C 12 1.27 1.59 0.040 4. BD ( 1) C 1 - N 16 /147. BD*( 1) C 5 - H 7 0.98 1.17 0.030 4. BD ( 1) C 1 - N 16 /148. BD*( 1) C 5 - N 16 0.56 0.94 0.021 4. BD ( 1) C 1 - N 16 /151. BD*( 1) C 8 - H 10 1.06 1.18 0.032 4. BD ( 1) C 1 - N 16 /153. BD*( 1) C 8 - N 16 0.71 0.96 0.023 4. BD ( 1) C 1 - N 16 /154. BD*( 1) C 12 - H 13 1.01 1.19 0.031 4. BD ( 1) C 1 - N 16 /157. BD*( 1) C 12 - N 16 0.64 0.96 0.022 5. BD ( 1) C 5 - H 6 /123. RY*( 2) C 17 1.12 1.45 0.036 5. BD ( 1) C 5 - H 6 /149. BD*( 1) C 5 - C 17 0.97 0.99 0.028 5. BD ( 1) C 5 - H 6 /157. BD*( 1) C 12 - N 16 2.63 0.78 0.041 5. BD ( 1) C 5 - H 6 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 5. BD ( 1) C 5 - H 6 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 5. BD ( 1) C 5 - H 6 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 6. BD ( 1) C 5 - H 7 /123. RY*( 2) C 17 1.12 1.45 0.036 6. BD ( 1) C 5 - H 7 /145. BD*( 1) C 1 - N 16 2.63 0.78 0.041 6. BD ( 1) C 5 - H 7 /149. BD*( 1) C 5 - C 17 0.97 0.99 0.028 6. BD ( 1) C 5 - H 7 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 6. BD ( 1) C 5 - H 7 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 6. BD ( 1) C 5 - H 7 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 7. BD ( 1) C 5 - N 16 / 29. RY*( 2) C 1 0.86 1.60 0.033 7. BD ( 1) C 5 - N 16 / 68. RY*( 1) C 8 1.30 1.60 0.041 7. BD ( 1) C 5 - N 16 / 91. RY*( 2) C 12 0.86 1.60 0.033 7. BD ( 1) C 5 - N 16 /124. RY*( 3) C 17 0.62 1.62 0.028 7. BD ( 1) C 5 - N 16 /143. BD*( 1) C 1 - H 3 0.95 1.19 0.030 7. BD ( 1) C 5 - N 16 /145. BD*( 1) C 1 - N 16 0.53 0.97 0.020 7. BD ( 1) C 5 - N 16 /150. BD*( 1) C 8 - H 9 0.97 1.19 0.031 7. BD ( 1) C 5 - N 16 /155. BD*( 1) C 12 - H 14 0.95 1.19 0.030 7. BD ( 1) C 5 - N 16 /157. BD*( 1) C 12 - N 16 0.53 0.97 0.020 7. BD ( 1) C 5 - N 16 /158. BD*( 1) C 17 - N 18 2.05 1.64 0.052 7. BD ( 1) C 5 - N 16 /160. BD*( 3) C 17 - N 18 2.08 0.85 0.038 8. BD ( 1) C 5 - C 17 /132. RY*( 1) N 18 2.54 2.46 0.071 8. BD ( 1) C 5 - C 17 /146. BD*( 1) C 5 - H 6 0.61 1.16 0.024 8. BD ( 1) C 5 - C 17 /147. BD*( 1) C 5 - H 7 0.61 1.16 0.024 8. BD ( 1) C 5 - C 17 /153. BD*( 1) C 8 - N 16 1.53 0.96 0.034 8. BD ( 1) C 5 - C 17 /158. BD*( 1) C 17 - N 18 5.11 1.63 0.082 9. BD ( 1) C 8 - H 9 /148. BD*( 1) C 5 - N 16 2.64 0.74 0.040 10. BD ( 1) C 8 - H 10 /145. BD*( 1) C 1 - N 16 2.55 0.77 0.040 11. BD ( 1) C 8 - H 11 /157. BD*( 1) C 12 - N 16 2.55 0.77 0.040 12. BD ( 1) C 8 - N 16 / 29. RY*( 2) C 1 0.81 1.60 0.032 12. BD ( 1) C 8 - N 16 / 51. RY*( 2) C 5 1.13 1.57 0.038 12. BD ( 1) C 8 - N 16 / 91. RY*( 2) C 12 0.81 1.60 0.032 12. BD ( 1) C 8 - N 16 /142. BD*( 1) C 1 - H 2 1.05 1.20 0.032 12. BD ( 1) C 8 - N 16 /145. BD*( 1) C 1 - N 16 0.68 0.97 0.023 12. BD ( 1) C 8 - N 16 /148. BD*( 1) C 5 - N 16 0.71 0.94 0.023 12. BD ( 1) C 8 - N 16 /149. BD*( 1) C 5 - C 17 1.59 1.18 0.039 12. BD ( 1) C 8 - N 16 /156. BD*( 1) C 12 - H 15 1.05 1.20 0.032 12. BD ( 1) C 8 - N 16 /157. BD*( 1) C 12 - N 16 0.68 0.97 0.023 13. BD ( 1) C 12 - H 13 /145. BD*( 1) C 1 - N 16 2.59 0.77 0.040 14. BD ( 1) C 12 - H 14 /148. BD*( 1) C 5 - N 16 3.00 0.74 0.042 15. BD ( 1) C 12 - H 15 /153. BD*( 1) C 8 - N 16 2.58 0.76 0.040 16. BD ( 1) C 12 - N 16 / 28. RY*( 1) C 1 1.27 1.59 0.040 16. BD ( 1) C 12 - N 16 / 50. RY*( 1) C 5 1.22 1.81 0.042 16. BD ( 1) C 12 - N 16 / 69. RY*( 2) C 8 0.95 1.60 0.035 16. BD ( 1) C 12 - N 16 /144. BD*( 1) C 1 - H 4 1.01 1.19 0.031 16. BD ( 1) C 12 - N 16 /145. BD*( 1) C 1 - N 16 0.64 0.96 0.022 16. BD ( 1) C 12 - N 16 /146. BD*( 1) C 5 - H 6 0.98 1.17 0.030 16. BD ( 1) C 12 - N 16 /148. BD*( 1) C 5 - N 16 0.56 0.94 0.021 16. BD ( 1) C 12 - N 16 /152. BD*( 1) C 8 - H 11 1.06 1.18 0.032 16. BD ( 1) C 12 - N 16 /153. BD*( 1) C 8 - N 16 0.71 0.96 0.023 17. BD ( 1) C 17 - N 18 / 52. RY*( 3) C 5 0.54 2.41 0.032 17. BD ( 1) C 17 - N 18 /122. RY*( 1) C 17 1.17 1.74 0.040 17. BD ( 1) C 17 - N 18 /149. BD*( 1) C 5 - C 17 5.25 1.47 0.079 18. BD ( 2) C 17 - N 18 /146. BD*( 1) C 5 - H 6 2.02 0.76 0.035 18. BD ( 2) C 17 - N 18 /147. BD*( 1) C 5 - H 7 2.02 0.76 0.035 19. BD ( 3) C 17 - N 18 / 53. RY*( 4) C 5 0.50 1.70 0.026 19. BD ( 3) C 17 - N 18 /146. BD*( 1) C 5 - H 6 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /147. BD*( 1) C 5 - H 7 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /148. BD*( 1) C 5 - N 16 6.39 0.53 0.052 20. CR ( 1) C 1 / 38. RY*( 1) H 2 0.62 10.81 0.073 20. CR ( 1) C 1 / 42. RY*( 1) H 3 0.54 10.76 0.068 20. CR ( 1) C 1 / 46. RY*( 1) H 4 0.53 10.76 0.068 21. CR ( 1) C 5 / 60. RY*( 1) H 6 0.56 10.82 0.069 21. CR ( 1) C 5 / 64. RY*( 1) H 7 0.56 10.82 0.069 21. CR ( 1) C 5 /120. RY*( 9) N 16 0.73 11.12 0.081 21. CR ( 1) C 5 /122. RY*( 1) C 17 1.23 10.86 0.104 21. CR ( 1) C 5 /158. BD*( 1) C 17 - N 18 3.56 11.06 0.177 22. CR ( 1) C 8 / 78. RY*( 1) H 9 0.55 10.76 0.069 22. CR ( 1) C 8 / 82. RY*( 1) H 10 0.54 10.77 0.068 22. CR ( 1) C 8 / 86. RY*( 1) H 11 0.54 10.77 0.068 23. CR ( 1) C 12 /100. RY*( 1) H 13 0.53 10.76 0.068 23. CR ( 1) C 12 /104. RY*( 1) H 14 0.54 10.76 0.068 23. CR ( 1) C 12 /108. RY*( 1) H 15 0.62 10.81 0.073 24. CR ( 1) N 16 / 30. RY*( 3) C 1 0.78 15.39 0.098 24. CR ( 1) N 16 / 70. RY*( 3) C 8 0.76 15.43 0.097 24. CR ( 1) N 16 / 92. RY*( 3) C 12 0.78 15.39 0.098 25. CR ( 1) C 17 / 51. RY*( 2) C 5 1.10 10.92 0.098 25. CR ( 1) C 17 /132. RY*( 1) N 18 0.91 11.81 0.093 25. CR ( 1) C 17 /133. RY*( 2) N 18 0.85 11.40 0.088 25. CR ( 1) C 17 /158. BD*( 1) C 17 - N 18 0.74 10.99 0.081 26. CR ( 1) N 18 /122. RY*( 1) C 17 6.68 14.77 0.282 26. CR ( 1) N 18 /149. BD*( 1) C 5 - C 17 4.76 14.50 0.236 27. LP ( 1) N 18 /122. RY*( 1) C 17 16.69 1.20 0.127 27. LP ( 1) N 18 /126. RY*( 5) C 17 0.81 4.49 0.054 27. LP ( 1) N 18 /149. BD*( 1) C 5 - C 17 12.71 0.94 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11N2) 1. BD ( 1) C 1 - H 2 1.98996 -0.72018 153(v) 2. BD ( 1) C 1 - H 3 1.98974 -0.72131 148(v) 3. BD ( 1) C 1 - H 4 1.99102 -0.72198 157(v) 4. BD ( 1) C 1 - N 16 1.98448 -0.92021 90(v),50(v),151(v),154(v) 147(v),69(v),153(g),157(g) 148(g) 5. BD ( 1) C 5 - H 6 1.97040 -0.74005 159(v),158(v),157(v),123(v) 160(v),149(g) 6. BD ( 1) C 5 - H 7 1.97040 -0.74005 159(v),158(v),145(v),123(v) 160(v),149(g) 7. BD ( 1) C 5 - N 16 1.97745 -0.92392 160(v),158(v),68(v),150(v) 143(v),155(v),29(v),91(v) 124(v),145(g),157(g) 8. BD ( 1) C 5 - C 17 1.98886 -0.91562 158(g),132(v),153(v),146(g) 147(g) 9. BD ( 1) C 8 - H 9 1.98973 -0.72522 148(v) 10. BD ( 1) C 8 - H 10 1.99103 -0.72676 145(v) 11. BD ( 1) C 8 - H 11 1.99103 -0.72676 157(v) 12. BD ( 1) C 8 - N 16 1.98350 -0.92291 149(v),51(v),142(v),156(v) 91(v),29(v),148(g),145(g) 157(g) 13. BD ( 1) C 12 - H 13 1.99102 -0.72198 145(v) 14. BD ( 1) C 12 - H 14 1.98974 -0.72131 148(v) 15. BD ( 1) C 12 - H 15 1.98996 -0.72018 153(v) 16. BD ( 1) C 12 - N 16 1.98448 -0.92021 28(v),50(v),152(v),144(v) 146(v),69(v),153(g),145(g) 148(g) 17. BD ( 1) C 17 - N 18 1.99595 -1.21720 149(g),122(g),52(v) 18. BD ( 2) C 17 - N 18 1.98640 -0.50923 146(v),147(v) 19. BD ( 3) C 17 - N 18 1.96824 -0.50997 148(v),146(v),147(v),53(v) 20. CR ( 1) C 1 1.99945 -10.30159 38(v),42(v),46(v) 21. CR ( 1) C 5 1.99915 -10.34255 158(v),122(v),120(v),60(v) 64(v) 22. CR ( 1) C 8 1.99946 -10.30705 78(v),82(v),86(v) 23. CR ( 1) C 12 1.99945 -10.30160 108(v),104(v),100(v) 24. CR ( 1) N 16 1.99950 -14.50021 30(v),92(v),70(v) 25. CR ( 1) C 17 1.99940 -10.27375 51(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25141 122(v),149(v) 27. LP ( 1) N 18 1.96783 -0.68180 122(v),149(v),126(v) 28. RY*( 1) C 1 0.00309 0.66738 29. RY*( 2) C 1 0.00283 0.67216 30. RY*( 3) C 1 0.00149 0.89018 31. RY*( 4) C 1 0.00029 0.83116 32. RY*( 5) C 1 0.00002 2.20295 33. RY*( 6) C 1 0.00002 1.83046 34. RY*( 7) C 1 0.00002 2.11205 35. RY*( 8) C 1 0.00001 1.97592 36. RY*( 9) C 1 0.00002 2.07535 37. RY*( 10) C 1 0.00000 3.83437 38. RY*( 1) H 2 0.00062 0.50562 39. RY*( 2) H 2 0.00006 2.18106 40. RY*( 3) H 2 0.00005 2.16976 41. RY*( 4) H 2 0.00001 2.75525 42. RY*( 1) H 3 0.00048 0.46260 43. RY*( 2) H 3 0.00005 2.16564 44. RY*( 3) H 3 0.00005 2.14716 45. RY*( 4) H 3 0.00000 2.76642 46. RY*( 1) H 4 0.00050 0.46298 47. RY*( 2) H 4 0.00006 2.16408 48. RY*( 3) H 4 0.00005 2.14668 49. RY*( 4) H 4 0.00000 2.76592 50. RY*( 1) C 5 0.00384 0.88542 51. RY*( 2) C 5 0.00324 0.64915 52. RY*( 3) C 5 0.00182 1.19146 53. RY*( 4) C 5 0.00064 1.18572 54. RY*( 5) C 5 0.00038 1.94399 55. RY*( 6) C 5 0.00037 1.33353 56. RY*( 7) C 5 0.00004 1.99950 57. RY*( 8) C 5 0.00003 4.09517 58. RY*( 9) C 5 0.00001 1.97677 59. RY*( 10) C 5 0.00001 1.99211 60. RY*( 1) H 6 0.00094 0.47825 61. RY*( 2) H 6 0.00005 2.15862 62. RY*( 3) H 6 0.00005 2.19132 63. RY*( 4) H 6 0.00001 2.74342 64. RY*( 1) H 7 0.00094 0.47825 65. RY*( 2) H 7 0.00005 2.15864 66. RY*( 3) H 7 0.00005 2.19133 67. RY*( 4) H 7 0.00001 2.74341 68. RY*( 1) C 8 0.00310 0.67174 69. RY*( 2) C 8 0.00304 0.67759 70. RY*( 3) C 8 0.00137 0.93115 71. RY*( 4) C 8 0.00027 0.82966 72. RY*( 5) C 8 0.00002 2.11996 73. RY*( 6) C 8 0.00001 1.80888 74. RY*( 7) C 8 0.00001 2.19231 75. RY*( 8) C 8 0.00002 1.86334 76. RY*( 9) C 8 0.00001 2.13777 77. RY*( 10) C 8 0.00000 3.86300 78. RY*( 1) H 9 0.00046 0.45753 79. RY*( 2) H 9 0.00005 2.15424 80. RY*( 3) H 9 0.00006 2.15932 81. RY*( 4) H 9 0.00000 2.76451 82. RY*( 1) H 10 0.00051 0.46161 83. RY*( 2) H 10 0.00005 2.15115 84. RY*( 3) H 10 0.00005 2.15461 85. RY*( 4) H 10 0.00000 2.75742 86. RY*( 1) H 11 0.00051 0.46161 87. RY*( 2) H 11 0.00005 2.15115 88. RY*( 3) H 11 0.00005 2.15461 89. RY*( 4) H 11 0.00000 2.75742 90. RY*( 1) C 12 0.00309 0.66737 91. RY*( 2) C 12 0.00283 0.67215 92. RY*( 3) C 12 0.00149 0.89017 93. RY*( 4) C 12 0.00029 0.83118 94. RY*( 5) C 12 0.00002 2.20295 95. RY*( 6) C 12 0.00002 1.83047 96. RY*( 7) C 12 0.00002 2.11206 97. RY*( 8) C 12 0.00001 1.97591 98. RY*( 9) C 12 0.00002 2.07533 99. RY*( 10) C 12 0.00000 3.83437 100. RY*( 1) H 13 0.00050 0.46298 101. RY*( 2) H 13 0.00006 2.16408 102. RY*( 3) H 13 0.00005 2.14668 103. RY*( 4) H 13 0.00000 2.76592 104. RY*( 1) H 14 0.00048 0.46260 105. RY*( 2) H 14 0.00005 2.16564 106. RY*( 3) H 14 0.00005 2.14716 107. RY*( 4) H 14 0.00000 2.76642 108. RY*( 1) H 15 0.00062 0.50561 109. RY*( 2) H 15 0.00006 2.18105 110. RY*( 3) H 15 0.00005 2.16975 111. RY*( 4) H 15 0.00001 2.75526 112. RY*( 1) N 16 0.00075 1.51266 113. RY*( 2) N 16 0.00075 1.57127 114. RY*( 3) N 16 0.00068 1.72140 115. RY*( 4) N 16 0.00065 1.94780 116. RY*( 5) N 16 0.00061 1.72931 117. RY*( 6) N 16 0.00057 2.03363 118. RY*( 7) N 16 0.00040 1.26482 119. RY*( 8) N 16 0.00022 1.12499 120. RY*( 9) N 16 0.00020 0.77793 121. RY*( 10) N 16 0.00001 3.81912 122. RY*( 1) C 17 0.01851 0.52138 123. RY*( 2) C 17 0.00266 0.70713 124. RY*( 3) C 17 0.00211 0.69738 125. RY*( 4) C 17 0.00086 0.93525 126. RY*( 5) C 17 0.00009 3.80451 127. RY*( 6) C 17 0.00003 1.71948 128. RY*( 7) C 17 0.00002 2.41697 129. RY*( 8) C 17 0.00001 2.26280 130. RY*( 9) C 17 0.00001 1.86857 131. RY*( 10) C 17 0.00000 1.71794 132. RY*( 1) N 18 0.00222 1.54123 133. RY*( 2) N 18 0.00016 1.12166 134. RY*( 3) N 18 0.00002 0.98381 135. RY*( 4) N 18 0.00000 3.81558 136. RY*( 5) N 18 0.00001 0.64920 137. RY*( 6) N 18 0.00000 1.82057 138. RY*( 7) N 18 0.00000 1.69328 139. RY*( 8) N 18 0.00000 1.61327 140. RY*( 9) N 18 0.00000 1.68581 141. RY*( 10) N 18 0.00000 1.64793 142. BD*( 1) C 1 - H 2 0.00556 0.27694 143. BD*( 1) C 1 - H 3 0.00412 0.26943 144. BD*( 1) C 1 - H 4 0.00444 0.26686 145. BD*( 1) C 1 - N 16 0.01786 0.04452 146. BD*( 1) C 5 - H 6 0.01269 0.24912 147. BD*( 1) C 5 - H 7 0.01269 0.24912 148. BD*( 1) C 5 - N 16 0.04337 0.01898 149. BD*( 1) C 5 - C 17 0.02335 0.25337 150. BD*( 1) C 8 - H 9 0.00406 0.26668 151. BD*( 1) C 8 - H 10 0.00470 0.26288 152. BD*( 1) C 8 - H 11 0.00470 0.26288 153. BD*( 1) C 8 - N 16 0.01629 0.04353 154. BD*( 1) C 12 - H 13 0.00444 0.26686 155. BD*( 1) C 12 - H 14 0.00412 0.26943 156. BD*( 1) C 12 - H 15 0.00556 0.27694 157. BD*( 1) C 12 - N 16 0.01786 0.04452 158. BD*( 1) C 17 - N 18 0.00989 0.71760 159. BD*( 2) C 17 - N 18 0.02868 -0.07054 160. BD*( 3) C 17 - N 18 0.01521 -0.07050 ------------------------------- Total Lewis 53.68729 ( 99.4209%) Valence non-Lewis 0.23961 ( 0.4437%) Rydberg non-Lewis 0.07311 ( 0.1354%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-14-33-1\SP\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\28-F eb-2013\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\[N(CH 3)3(CH2CN]+ MO\\1,1\C,0,-0.58585147,-0.88683368,-1.23739622\H,0,0.3635 0431,-1.42165559,-1.23478887\H,0,-1.41611004,-1.59230223,-1.21470618\H ,0,-0.65911884,-0.25040471,-2.11983\C,0,0.46847299,1.00204691,0.000074 61\H,0,0.35415512,1.62877605,-0.88873821\H,0,0.35415975,1.62865749,0.8 8897198\C,0,-1.97481118,0.73912195,-0.00007304\H,0,-2.79159501,0.01772 66,-0.00014248\H,0,-2.02698676,1.35992798,0.89485097\H,0,-2.02686085,1 .35995844,-0.89498342\C,0,-0.58600847,-0.88684673,1.23740912\H,0,-0.65 936268,-0.25042336,2.11983987\H,0,-1.41627981,-1.59229715,1.21461933\H ,0,0.36333577,-1.42168843,1.23490602\N,0,-0.66692156,-0.01853267,0.000 0054\C,0,1.7768584,0.35445063,0.0000253\N,0,2.80537834,-0.1811687,-0.0 0003934\\Version=EM64L-G09RevC.01\State=1-A\HF=-306.3937706\RMSD=2.955 e-09\Dipole=-2.2321219,0.3982313,0.000051\Quadrupole=-3.3488613,2.0265 563,1.3223049,1.3797562,0.0001322,0.0000166\PG=C01 [X(C5H11N2)]\\@ I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 0 hours 2 minutes 18.9 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 15:08:01 2013.