Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63973/Gau-16235.inp -scrdir=/home/scan-user-1/run/63973/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 16236. 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 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729204.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)4 MO ---------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -2.45534 0.2254 0. H -2.80806 -0.2908 0.8931 H -2.80739 1.25718 0.00055 H -2.80807 -0.28986 -0.89363 C -0.44291 0.9369 -1.23251 H -0.81172 1.96281 -1.22234 H 0.64724 0.93155 -1.22338 H -0.81189 0.41577 -2.11614 C -0.44267 -1.19822 -0.00013 H 0.64745 -1.1869 -0.00003 H -0.81142 -1.70313 0.89299 H -0.81126 -1.70292 -0.89342 C -0.44291 0.93667 1.23264 H -0.81182 0.41535 2.11617 H 0.64724 0.93139 1.22346 H -0.81178 1.96257 1.22269 N -0.94579 0.22506 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455336 0.225404 0.000002 2 1 0 -2.808058 -0.290803 0.893100 3 1 0 -2.807385 1.257184 0.000547 4 1 0 -2.808066 -0.289865 -0.893634 5 6 0 -0.442912 0.936896 -1.232514 6 1 0 -0.811721 1.962807 -1.222343 7 1 0 0.647235 0.931554 -1.223385 8 1 0 -0.811885 0.415775 -2.116143 9 6 0 -0.442668 -1.198222 -0.000125 10 1 0 0.647450 -1.186901 -0.000030 11 1 0 -0.811418 -1.703127 0.892994 12 1 0 -0.811263 -1.702918 -0.893424 13 6 0 -0.442908 0.936673 1.232636 14 1 0 -0.811819 0.415350 2.116171 15 1 0 0.647239 0.931393 1.223465 16 1 0 -0.811776 1.962566 1.222686 17 7 0 -0.945791 0.225060 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090187 0.000000 3 H 1.090188 1.786873 0.000000 4 H 1.090186 1.786734 1.786875 0.000000 5 C 2.464785 3.408723 2.685844 2.685840 0.000000 6 H 2.685920 3.679568 2.444594 3.027866 1.090236 7 H 3.408998 4.232342 3.679463 3.679634 1.090199 8 H 2.686120 3.679606 3.028262 2.444830 1.090188 9 C 2.465268 2.686322 3.408945 2.686742 2.465261 10 H 3.409089 3.679838 4.231955 3.680190 2.686712 11 H 2.686844 2.445654 3.680188 3.029184 3.409296 12 H 2.686934 3.028684 3.680475 2.446210 2.686873 13 C 2.464783 2.686246 2.685428 3.408723 2.465150 14 H 2.686149 2.445307 3.027678 3.679845 3.409075 15 H 3.408996 3.679943 3.679143 4.232341 2.687060 16 H 2.685884 3.028438 2.444103 3.679324 2.686273 17 N 1.509545 2.128798 2.128571 2.128801 1.509531 6 7 8 9 10 6 H 0.000000 7 H 1.786627 0.000000 8 H 1.786669 1.786639 0.000000 9 C 3.409123 2.687043 2.686790 0.000000 10 H 3.680202 2.446313 3.029218 1.090177 0.000000 11 H 4.232460 3.680798 3.680306 1.090215 1.786695 12 H 3.680452 3.029280 2.446201 1.090213 1.786693 13 C 2.686242 2.687095 3.409076 2.465254 2.686618 14 H 3.679715 3.680753 4.232314 2.686744 3.029023 15 H 3.028920 2.446850 3.680745 2.687067 2.446243 16 H 2.445029 3.029020 3.679720 3.409118 3.680151 17 N 2.128816 2.129210 2.128933 1.509591 2.128862 11 12 13 14 15 11 H 0.000000 12 H 1.786419 0.000000 13 C 2.686950 3.409291 0.000000 14 H 2.446243 3.680316 1.090187 0.000000 15 H 3.029453 3.680767 1.090199 1.786638 0.000000 16 H 3.680488 4.232458 1.090237 1.786671 1.786629 17 N 2.129178 2.129179 1.509530 2.128931 2.129207 16 17 16 H 0.000000 17 N 2.128814 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.486085 0.009293 1.428966 2 1 0 -0.100505 0.899213 1.926839 3 1 0 -1.576191 0.022568 1.430089 4 1 0 -0.122254 -0.887383 1.931066 5 6 0 -0.526246 -1.228235 -0.702249 6 1 0 -1.616078 -1.205293 -0.683393 7 1 0 -0.170164 -1.225870 -1.732653 8 1 0 -0.161986 -2.114866 -0.182911 9 6 0 1.509540 -0.017794 -0.018201 10 1 0 1.849731 -0.024292 -1.053920 11 1 0 1.879260 0.872362 0.491208 12 1 0 1.858259 -0.913928 0.495515 13 6 0 -0.497256 1.236737 -0.708419 14 1 0 -0.112156 2.117142 -0.193548 15 1 0 -0.141447 1.220803 -1.738797 16 1 0 -1.587325 1.239560 -0.689450 17 7 0 0.000163 -0.000003 -0.000090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175774 4.6170456 4.6161194 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 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. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0788538672 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 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) (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=43614093. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181270639 A.U. after 12 cycles Convg = 0.2425D-08 -V/T = 2.0102 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64877 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19637 -0.92554 -0.92553 -0.92550 -0.80743 Alpha occ. eigenvalues -- -0.69895 -0.69891 -0.69887 -0.62247 -0.62246 Alpha occ. eigenvalues -- -0.58037 -0.58035 -0.58034 -0.57935 -0.57932 Alpha occ. eigenvalues -- -0.57929 Alpha virt. eigenvalues -- -0.13305 -0.06866 -0.06669 -0.06664 -0.06661 Alpha virt. eigenvalues -- -0.02634 -0.02633 -0.02630 -0.01164 -0.01158 Alpha virt. eigenvalues -- -0.00431 -0.00429 -0.00429 0.03883 0.03887 Alpha virt. eigenvalues -- 0.03888 0.29162 0.29166 0.29168 0.29677 Alpha virt. eigenvalues -- 0.29680 0.37126 0.44834 0.44839 0.44842 Alpha virt. eigenvalues -- 0.54822 0.54826 0.54831 0.62471 0.62472 Alpha virt. eigenvalues -- 0.62485 0.67846 0.67853 0.67856 0.67959 Alpha virt. eigenvalues -- 0.72998 0.73114 0.73117 0.73118 0.73825 Alpha virt. eigenvalues -- 0.73828 0.77911 0.77913 0.77919 1.03588 Alpha virt. eigenvalues -- 1.03590 1.27472 1.27489 1.27516 1.30284 Alpha virt. eigenvalues -- 1.30286 1.30287 1.58817 1.61870 1.61873 Alpha virt. eigenvalues -- 1.61875 1.63905 1.63916 1.69262 1.69278 Alpha virt. eigenvalues -- 1.69291 1.82211 1.82222 1.82225 1.83655 Alpha virt. eigenvalues -- 1.86833 1.86844 1.86854 1.90599 1.91302 Alpha virt. eigenvalues -- 1.91303 1.91316 1.92341 1.92353 2.10491 Alpha virt. eigenvalues -- 2.10501 2.10506 2.21813 2.21831 2.21832 Alpha virt. eigenvalues -- 2.40722 2.40724 2.44131 2.44135 2.44141 Alpha virt. eigenvalues -- 2.47210 2.47802 2.47832 2.47834 2.66392 Alpha virt. eigenvalues -- 2.66397 2.66404 2.71249 2.71260 2.75251 Alpha virt. eigenvalues -- 2.75251 2.75270 2.95976 3.03752 3.03752 Alpha virt. eigenvalues -- 3.03768 3.20512 3.20513 3.20518 3.23314 Alpha virt. eigenvalues -- 3.23324 3.23325 3.32427 3.32435 3.96307 Alpha virt. eigenvalues -- 4.31122 4.33163 4.33171 4.33175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64877 -10.41436 -10.41436 -10.41436 -10.41434 1 1 C 1S 0.00000 0.93392 0.01478 -0.00664 0.33698 2 2S -0.00003 0.04714 0.00074 -0.00033 0.01628 3 2PX 0.00009 0.00027 -0.00014 0.00002 0.00007 4 2PY 0.00000 0.00000 0.00002 0.00015 0.00000 5 2PZ -0.00025 -0.00080 -0.00006 0.00001 -0.00021 6 3S -0.00017 -0.01574 -0.00021 0.00009 -0.00279 7 3PX -0.00002 -0.00052 0.00147 -0.00023 0.00017 8 3PY 0.00000 0.00000 -0.00024 -0.00156 -0.00001 9 3PZ 0.00006 0.00147 0.00051 -0.00007 -0.00057 10 4XX 0.00004 -0.00825 -0.00003 0.00005 -0.00317 11 4YY 0.00001 -0.00822 -0.00017 0.00007 -0.00317 12 4ZZ 0.00024 -0.00839 -0.00020 0.00007 -0.00313 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00009 0.00007 -0.00009 0.00001 -0.00001 15 4YZ 0.00000 0.00000 0.00002 0.00013 0.00000 16 2 H 1S -0.00002 -0.00001 -0.00006 0.00015 -0.00015 17 2S -0.00004 0.00240 -0.00027 0.00075 0.00067 18 3PX -0.00001 0.00010 -0.00008 -0.00002 0.00000 19 3PY 0.00001 0.00015 0.00005 0.00002 0.00002 20 3PZ 0.00005 0.00001 -0.00002 -0.00004 0.00004 21 3 H 1S -0.00002 -0.00001 0.00016 -0.00002 -0.00015 22 2S -0.00004 0.00239 0.00085 -0.00013 0.00065 23 3PX -0.00003 -0.00016 0.00001 0.00000 -0.00004 24 3PY 0.00000 0.00000 0.00001 0.00010 0.00000 25 3PZ 0.00004 -0.00008 -0.00003 0.00000 0.00003 26 4 H 1S -0.00002 -0.00001 -0.00010 -0.00013 -0.00015 27 2S -0.00004 0.00240 -0.00047 -0.00066 0.00067 28 3PX -0.00001 0.00009 -0.00007 0.00005 0.00000 29 3PY -0.00001 -0.00016 -0.00004 0.00003 -0.00002 30 3PZ 0.00005 0.00001 -0.00001 0.00004 0.00004 31 5 C 1S 0.00000 -0.18798 -0.29521 0.75031 0.54824 32 2S -0.00003 -0.00966 -0.01496 0.03799 0.02698 33 2PX 0.00009 0.00000 -0.00022 0.00022 0.00014 34 2PY 0.00022 -0.00011 -0.00015 0.00060 0.00033 35 2PZ 0.00013 -0.00021 -0.00015 0.00027 0.00022 36 3S -0.00017 0.00383 0.00520 -0.01311 -0.00648 37 3PX -0.00002 -0.00049 0.00148 -0.00025 0.00017 38 3PY -0.00005 0.00007 -0.00022 -0.00160 0.00024 39 3PZ -0.00003 0.00150 0.00053 -0.00010 -0.00013 40 4XX 0.00004 0.00157 0.00269 -0.00658 -0.00502 41 4YY 0.00018 0.00160 0.00254 -0.00674 -0.00501 42 4ZZ 0.00007 0.00173 0.00260 -0.00657 -0.00504 43 4XY 0.00008 -0.00001 0.00008 -0.00004 0.00000 44 4XZ 0.00005 -0.00001 0.00005 -0.00002 0.00000 45 4YZ 0.00011 0.00009 0.00004 -0.00004 -0.00001 46 6 H 1S -0.00002 -0.00011 0.00013 0.00004 -0.00014 47 2S -0.00004 -0.00092 -0.00006 0.00209 0.00127 48 3PX -0.00003 0.00003 0.00006 -0.00013 -0.00007 49 3PY -0.00004 0.00000 0.00001 0.00009 -0.00001 50 3PZ -0.00002 -0.00009 -0.00004 0.00000 0.00001 51 7 H 1S -0.00002 0.00012 -0.00003 0.00007 -0.00017 52 2S -0.00004 0.00024 -0.00087 0.00221 0.00108 53 3PX -0.00001 -0.00002 -0.00011 0.00005 0.00002 54 3PY -0.00004 0.00000 0.00002 0.00009 -0.00001 55 3PZ -0.00004 0.00004 0.00002 -0.00012 -0.00007 56 8 H 1S -0.00002 -0.00011 -0.00013 -0.00006 -0.00013 57 2S -0.00004 -0.00091 -0.00139 0.00157 0.00129 58 3PX -0.00001 0.00004 -0.00009 0.00008 0.00001 59 3PY -0.00005 0.00000 0.00001 -0.00008 -0.00006 60 3PZ -0.00001 -0.00009 -0.00002 0.00010 0.00004 61 9 C 1S 0.00000 -0.20400 0.80773 -0.11870 0.52715 62 2S -0.00003 -0.01047 0.04088 -0.00600 0.02591 63 2PX -0.00027 0.00020 -0.00074 0.00011 -0.00040 64 2PY 0.00000 0.00000 0.00003 0.00015 0.00001 65 2PZ 0.00000 -0.00015 -0.00004 0.00001 0.00003 66 3S -0.00017 0.00411 -0.01403 0.00205 -0.00611 67 3PX 0.00007 -0.00059 0.00152 -0.00024 -0.00023 68 3PY 0.00000 0.00001 -0.00024 -0.00156 -0.00001 69 3PZ 0.00000 0.00146 0.00051 -0.00007 -0.00027 70 4XX 0.00027 0.00181 -0.00726 0.00107 -0.00484 71 4YY 0.00001 0.00171 -0.00710 0.00104 -0.00483 72 4ZZ 0.00001 0.00179 -0.00707 0.00104 -0.00485 73 4XY 0.00000 0.00000 0.00002 0.00013 0.00000 74 4XZ 0.00000 -0.00012 -0.00004 0.00001 0.00002 75 4YZ 0.00000 0.00000 0.00001 0.00004 0.00000 76 10 H 1S -0.00002 0.00012 0.00007 -0.00001 -0.00018 77 2S -0.00004 0.00019 0.00238 -0.00035 0.00102 78 3PX 0.00005 -0.00001 -0.00004 0.00001 0.00004 79 3PY 0.00000 0.00000 0.00002 0.00010 0.00000 80 3PZ -0.00002 0.00005 -0.00016 0.00002 -0.00006 81 11 H 1S -0.00002 -0.00011 0.00001 0.00014 -0.00013 82 2S -0.00004 -0.00095 0.00206 0.00042 0.00123 83 3PX 0.00005 0.00003 -0.00002 -0.00002 0.00003 84 3PY 0.00001 0.00000 0.00016 0.00000 0.00005 85 3PZ 0.00001 -0.00010 0.00005 -0.00005 0.00005 86 12 H 1S -0.00002 -0.00011 -0.00003 -0.00014 -0.00014 87 2S -0.00004 -0.00095 0.00186 -0.00099 0.00123 88 3PX 0.00005 0.00003 -0.00002 0.00003 0.00003 89 3PY -0.00001 0.00000 -0.00015 0.00005 -0.00005 90 3PZ 0.00001 -0.00010 0.00006 0.00004 0.00005 91 13 C 1S 0.00000 -0.19236 -0.49637 -0.63960 0.54180 92 2S -0.00003 -0.00988 -0.02514 -0.03238 0.02665 93 2PX 0.00009 0.00000 -0.00026 -0.00013 0.00013 94 2PY -0.00022 0.00012 0.00032 0.00054 -0.00033 95 2PZ 0.00013 -0.00021 -0.00022 -0.00021 0.00022 96 3S -0.00017 0.00391 0.00870 0.01113 -0.00636 97 3PX -0.00002 -0.00049 0.00148 -0.00022 0.00017 98 3PY 0.00005 -0.00006 -0.00028 -0.00159 -0.00026 99 3PZ -0.00003 0.00150 0.00053 -0.00005 -0.00013 100 4XX 0.00004 0.00160 0.00444 0.00558 -0.00496 101 4YY 0.00019 0.00164 0.00436 0.00578 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123 2PX -0.00018 -0.00307 0.00000 0.00000 0.00000 124 2PY -0.00009 -0.00130 0.00000 0.00001 0.00000 125 2PZ -0.00003 -0.00039 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 -0.00004 0.00004 0.00001 127 3PX -0.00173 -0.00706 0.00001 0.00005 0.00002 128 3PY -0.00186 -0.00424 0.00000 0.00005 0.00003 129 3PZ -0.00059 -0.00131 0.00000 0.00003 -0.00001 130 4XX 0.00006 0.00065 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00028 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00016 0.00000 0.00000 0.00000 133 4XY 0.00007 0.00014 0.00000 0.00000 0.00000 134 4XZ 0.00002 0.00004 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40083 123 2PX 0.00000 0.00000 0.53109 124 2PY 0.00000 0.00000 0.00000 0.53110 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53113 126 3S -0.03896 0.38782 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15964 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15962 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15966 130 4XX -0.00068 -0.00459 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00459 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00459 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64210 127 3PX 0.00000 0.18058 128 3PY 0.00000 0.00000 0.18054 129 3PZ 0.00000 0.00000 0.00000 0.18062 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00163 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00014 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00014 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00151 132 4ZZ -0.00010 0.00152 133 4XY 0.00000 0.00000 0.00107 134 4XZ 0.00000 0.00000 0.00000 0.00106 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00121 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69483 3 2PX 0.74449 4 2PY 0.76603 5 2PZ 0.58022 6 3S 0.60797 7 3PX 0.32567 8 3PY 0.35082 9 3PZ 0.13398 10 4XX -0.00683 11 4YY -0.00847 12 4ZZ -0.00337 13 4XY 0.00374 14 4XZ 0.00635 15 4YZ 0.00816 16 2 H 1S 0.52577 17 2S 0.28073 18 3PX 0.00274 19 3PY 0.00598 20 3PZ 0.00314 21 3 H 1S 0.52578 22 2S 0.28076 23 3PX 0.00812 24 3PY 0.00229 25 3PZ 0.00145 26 4 H 1S 0.52577 27 2S 0.28074 28 3PX 0.00267 29 3PY 0.00602 30 3PZ 0.00317 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.74077 34 2PY 0.62878 35 2PZ 0.72123 36 3S 0.60786 37 3PX 0.32135 38 3PY 0.19063 39 3PZ 0.29853 40 4XX -0.00679 41 4YY -0.00556 42 4ZZ -0.00790 43 4XY 0.00597 44 4XZ 0.00429 45 4YZ 0.00958 46 6 H 1S 0.52576 47 2S 0.28079 48 3PX 0.00813 49 3PY 0.00165 50 3PZ 0.00208 51 7 H 1S 0.52575 52 2S 0.28074 53 3PX 0.00262 54 3PY 0.00167 55 3PZ 0.00757 56 8 H 1S 0.52577 57 2S 0.28075 58 3PX 0.00265 59 3PY 0.00615 60 3PZ 0.00306 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.55876 64 2PY 0.76600 65 2PZ 0.76601 66 3S 0.60784 67 3PX 0.10895 68 3PY 0.35080 69 3PZ 0.35077 70 4XX -0.00087 71 4YY -0.00848 72 4ZZ -0.00837 73 4XY 0.00561 74 4XZ 0.00541 75 4YZ 0.00629 76 10 H 1S 0.52577 77 2S 0.28075 78 3PX 0.00228 79 3PY 0.00229 80 3PZ 0.00729 81 11 H 1S 0.52575 82 2S 0.28075 83 3PX 0.00241 84 3PY 0.00596 85 3PZ 0.00349 86 12 H 1S 0.52575 87 2S 0.28075 88 3PX 0.00232 89 3PY 0.00603 90 3PZ 0.00351 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.74347 94 2PY 0.62687 95 2PZ 0.72043 96 3S 0.60786 97 3PX 0.32451 98 3PY 0.18840 99 3PZ 0.29759 100 4XX -0.00682 101 4YY -0.00548 102 4ZZ -0.00789 103 4XY 0.00589 104 4XZ 0.00425 105 4YZ 0.00965 106 14 H 1S 0.52577 107 2S 0.28075 108 3PX 0.00273 109 3PY 0.00609 110 3PZ 0.00304 111 15 H 1S 0.52575 112 2S 0.28074 113 3PX 0.00264 114 3PY 0.00165 115 3PZ 0.00757 116 16 H 1S 0.52576 117 2S 0.28080 118 3PX 0.00812 119 3PY 0.00166 120 3PZ 0.00208 121 17 N 1S 1.99176 122 2S 0.77963 123 2PX 0.82465 124 2PY 0.82466 125 2PZ 0.82469 126 3S 0.88673 127 3PX 0.41429 128 3PY 0.41420 129 3PZ 0.41428 130 4XX -0.00209 131 4YY -0.00284 132 4ZZ -0.00280 133 4XY 0.00950 134 4XZ 0.00940 135 4YZ 0.01088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928753 0.390119 0.390130 0.390118 -0.045927 -0.002996 2 H 0.390119 0.499878 -0.023018 -0.023027 0.003864 0.000011 3 H 0.390130 -0.023018 0.499913 -0.023015 -0.002994 0.003162 4 H 0.390118 -0.023027 -0.023015 0.499877 -0.002993 -0.000390 5 C -0.045927 0.003864 -0.002994 -0.002993 4.928697 0.390113 6 H -0.002996 0.000011 0.003162 -0.000390 0.390113 0.499959 7 H 0.003861 -0.000192 0.000010 0.000011 0.390106 -0.023034 8 H -0.002994 0.000011 -0.000390 0.003161 0.390117 -0.023037 9 C -0.045871 -0.002987 0.003862 -0.002985 -0.045887 0.003861 10 H 0.003860 0.000010 -0.000193 0.000010 -0.002985 0.000010 11 H -0.002990 0.003156 0.000010 -0.000389 0.003858 -0.000192 12 H -0.002985 -0.000389 0.000010 0.003153 -0.002986 0.000010 13 C -0.045923 -0.002991 -0.002996 0.003864 -0.045906 -0.002993 14 H -0.002990 0.003158 -0.000391 0.000011 0.003861 0.000011 15 H 0.003861 0.000010 0.000011 -0.000192 -0.002981 -0.000389 16 H -0.003000 -0.000390 0.003165 0.000011 -0.002993 0.003160 17 N 0.240639 -0.028864 -0.028874 -0.028860 0.240667 -0.028859 7 8 9 10 11 12 1 C 0.003861 -0.002994 -0.045871 0.003860 -0.002990 -0.002985 2 H -0.000192 0.000011 -0.002987 0.000010 0.003156 -0.000389 3 H 0.000010 -0.000390 0.003862 -0.000193 0.000010 0.000010 4 H 0.000011 0.003161 -0.002985 0.000010 -0.000389 0.003153 5 C 0.390106 0.390117 -0.045887 -0.002985 0.003858 -0.002986 6 H -0.023034 -0.023037 0.003861 0.000010 -0.000192 0.000010 7 H 0.499862 -0.023031 -0.002985 0.003154 0.000010 -0.000388 8 H -0.023031 0.499911 -0.002986 -0.000388 0.000010 0.003153 9 C -0.002985 -0.002986 4.928627 0.390111 0.390111 0.390112 10 H 0.003154 -0.000388 0.390111 0.499912 -0.023026 -0.023027 11 H 0.000010 0.000010 0.390111 -0.023026 0.499902 -0.023057 12 H -0.000388 0.003153 0.390112 -0.023027 -0.023057 0.499900 13 C -0.002981 0.003860 -0.045887 -0.002985 -0.002986 0.003858 14 H 0.000010 -0.000192 -0.002986 -0.000389 0.003153 0.000010 15 H 0.003150 0.000010 -0.002985 0.003155 -0.000388 0.000010 16 H -0.000389 0.000011 0.003861 0.000010 0.000010 -0.000192 17 N -0.028821 -0.028846 0.240622 -0.028854 -0.028827 -0.028829 13 14 15 16 17 1 C -0.045923 -0.002990 0.003861 -0.003000 0.240639 2 H -0.002991 0.003158 0.000010 -0.000390 -0.028864 3 H -0.002996 -0.000391 0.000011 0.003165 -0.028874 4 H 0.003864 0.000011 -0.000192 0.000011 -0.028860 5 C -0.045906 0.003861 -0.002981 -0.002993 0.240667 6 H -0.002993 0.000011 -0.000389 0.003160 -0.028859 7 H -0.002981 0.000010 0.003150 -0.000389 -0.028821 8 H 0.003860 -0.000192 0.000010 0.000011 -0.028846 9 C -0.045887 -0.002986 -0.002985 0.003861 0.240622 10 H -0.002985 -0.000389 0.003155 0.000010 -0.028854 11 H -0.002986 0.003153 -0.000388 0.000010 -0.028827 12 H 0.003858 0.000010 0.000010 -0.000192 -0.028829 13 C 4.928689 0.390118 0.390108 0.390113 0.240662 14 H 0.390118 0.499913 -0.023033 -0.023036 -0.028847 15 H 0.390108 -0.023033 0.499865 -0.023034 -0.028822 16 H 0.390113 -0.023036 -0.023034 0.499961 -0.028857 17 N 0.240662 -0.028847 -0.028822 -0.028857 6.780514 Mulliken atomic charges: 1 1 C -0.195665 2 H 0.181641 3 H 0.181598 4 H 0.181638 5 C -0.195630 6 H 0.181592 7 H 0.181646 8 H 0.181620 9 C -0.195608 10 H 0.181614 11 H 0.181635 12 H 0.181636 13 C -0.195624 14 H 0.181619 15 H 0.181645 16 H 0.181588 17 N -0.396945 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349211 5 C 0.349228 9 C 0.349277 13 C 0.349228 17 N -0.396945 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 447.1564 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0000 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8363 YY= -25.8381 ZZ= -25.8402 XY= 0.0000 XZ= 0.0019 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0019 YY= 0.0001 ZZ= -0.0020 XY= 0.0000 XZ= 0.0019 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1416 YYY= 0.0130 ZZZ= 0.8146 XYY= -0.5769 XXY= -0.0261 XXZ= -0.0255 XZZ= -0.5537 YZZ= 0.0127 YYZ= -0.7964 XYZ= -0.0087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.3914 YYYY= -171.5562 ZZZZ= -171.2821 XXXY= -0.1488 XXXZ= -0.1461 YYYX= 0.1434 YYYZ= -0.1633 ZZZX= -4.3820 ZZZY= 0.0535 XXYY= -60.2718 XXZZ= -60.4800 YYZZ= -57.2754 XXYZ= 0.1097 YYXZ= 4.5460 ZZXY= 0.0054 N-N= 2.130788538672D+02 E-N=-9.116181059636D+02 KE= 2.120109171039D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648770 21.960537 2 O -10.414364 15.884763 3 O -10.414356 15.884883 4 O -10.414355 15.884884 5 O -10.414339 15.881076 6 O -1.196369 1.779331 7 O -0.925540 1.424981 8 O -0.925527 1.425038 9 O -0.925499 1.425079 10 O -0.807428 1.477600 11 O -0.698951 1.209539 12 O -0.698913 1.209729 13 O -0.698875 1.209738 14 O -0.622472 1.005198 15 O -0.622464 1.005141 16 O -0.580372 1.123492 17 O -0.580351 1.123482 18 O -0.580338 1.123505 19 O -0.579353 1.322519 20 O -0.579324 1.322380 21 O -0.579289 1.322565 22 V -0.133051 1.097967 23 V -0.068658 1.893935 24 V -0.066689 1.236736 25 V -0.066639 1.237085 26 V -0.066608 1.237881 27 V -0.026339 1.423320 28 V -0.026325 1.422972 29 V -0.026302 1.423227 30 V -0.011637 0.925559 31 V -0.011582 0.925559 32 V -0.004307 1.250017 33 V -0.004295 1.250697 34 V -0.004292 1.250799 35 V 0.038832 1.082437 36 V 0.038872 1.082428 37 V 0.038878 1.082404 38 V 0.291619 1.860484 39 V 0.291658 1.860645 40 V 0.291682 1.860775 41 V 0.296770 1.612215 42 V 0.296797 1.612302 43 V 0.371259 2.561459 44 V 0.448341 1.799352 45 V 0.448389 1.799423 46 V 0.448423 1.799597 47 V 0.548215 2.690072 48 V 0.548261 2.689997 49 V 0.548311 2.690010 50 V 0.624712 2.183593 51 V 0.624725 2.183668 52 V 0.624853 2.185323 53 V 0.678459 2.039872 54 V 0.678528 2.039796 55 V 0.678560 2.038335 56 V 0.679594 2.465107 57 V 0.729982 2.009118 58 V 0.731142 2.542453 59 V 0.731171 2.542688 60 V 0.731178 2.542190 61 V 0.738250 2.409697 62 V 0.738279 2.409792 63 V 0.779111 2.515008 64 V 0.779127 2.514928 65 V 0.779190 2.514663 66 V 1.035882 2.366665 67 V 1.035901 2.366752 68 V 1.274720 2.475615 69 V 1.274892 2.475837 70 V 1.275158 2.476136 71 V 1.302836 2.559906 72 V 1.302856 2.559931 73 V 1.302865 2.559916 74 V 1.588168 3.270690 75 V 1.618701 3.118547 76 V 1.618729 3.118760 77 V 1.618751 3.119703 78 V 1.639052 2.948458 79 V 1.639161 2.948575 80 V 1.692623 3.372282 81 V 1.692781 3.372042 82 V 1.692911 3.371124 83 V 1.822108 2.892553 84 V 1.822220 2.892566 85 V 1.822252 2.892436 86 V 1.836547 2.834198 87 V 1.868333 3.234354 88 V 1.868444 3.234612 89 V 1.868542 3.234856 90 V 1.905989 3.698472 91 V 1.913016 3.202203 92 V 1.913032 3.202130 93 V 1.913164 3.202318 94 V 1.923414 3.138632 95 V 1.923529 3.138744 96 V 2.104909 3.465337 97 V 2.105013 3.465439 98 V 2.105058 3.465400 99 V 2.218127 3.347199 100 V 2.218307 3.347485 101 V 2.218317 3.347510 102 V 2.407216 3.679575 103 V 2.407241 3.679620 104 V 2.441308 3.627324 105 V 2.441346 3.627314 106 V 2.441414 3.626420 107 V 2.472105 3.568430 108 V 2.478022 3.770577 109 V 2.478315 3.769565 110 V 2.478342 3.769125 111 V 2.663921 3.788268 112 V 2.663973 3.788308 113 V 2.664043 3.788395 114 V 2.712487 4.020322 115 V 2.712598 4.020470 116 V 2.752506 4.201292 117 V 2.752512 4.201262 118 V 2.752699 4.201697 119 V 2.959764 4.909374 120 V 3.037516 4.951185 121 V 3.037518 4.951139 122 V 3.037679 4.951362 123 V 3.205122 5.056443 124 V 3.205130 5.056490 125 V 3.205181 5.056397 126 V 3.233136 5.098851 127 V 3.233236 5.098862 128 V 3.233253 5.098797 129 V 3.324267 5.146896 130 V 3.324346 5.146847 131 V 3.963066 10.540364 132 V 4.311225 10.095632 133 V 4.331625 10.115262 134 V 4.331713 10.115343 135 V 4.331750 10.115425 Total kinetic energy from orbitals= 2.120109171039D+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)4 MO Storage needed: 55694 in NPA, 73609 in NBO (1703934385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29168 2 C 1 S Val( 2S) 1.11528 -0.47644 3 C 1 S Ryd( 3S) 0.00132 1.10867 4 C 1 S Ryd( 4S) 0.00001 4.13141 5 C 1 px Val( 2p) 1.23485 -0.29743 6 C 1 px Ryd( 3p) 0.00308 0.51146 7 C 1 py Val( 2p) 1.28772 -0.30152 8 C 1 py Ryd( 3p) 0.00307 0.52481 9 C 1 pz Val( 2p) 0.83150 -0.26616 10 C 1 pz Ryd( 3p) 0.00324 0.41097 11 C 1 dxy Ryd( 3d) 0.00045 2.03334 12 C 1 dxz Ryd( 3d) 0.00058 1.94668 13 C 1 dyz Ryd( 3d) 0.00066 2.15412 14 C 1 dx2y2 Ryd( 3d) 0.00089 2.29690 15 C 1 dz2 Ryd( 3d) 0.00119 2.07250 16 H 2 S Val( 1S) 0.72995 -0.09195 17 H 2 S Ryd( 2S) 0.00050 0.47459 18 H 2 px Ryd( 2p) 0.00008 2.23881 19 H 2 py Ryd( 2p) 0.00026 2.60752 20 H 2 pz Ryd( 2p) 0.00016 2.25600 21 H 3 S Val( 1S) 0.72998 -0.09199 22 H 3 S Ryd( 2S) 0.00050 0.47469 23 H 3 px Ryd( 2p) 0.00039 2.83252 24 H 3 py Ryd( 2p) 0.00006 2.17030 25 H 3 pz Ryd( 2p) 0.00005 2.09942 26 H 4 S Val( 1S) 0.72995 -0.09195 27 H 4 S Ryd( 2S) 0.00050 0.47459 28 H 4 px Ryd( 2p) 0.00008 2.23015 29 H 4 py Ryd( 2p) 0.00026 2.61371 30 H 4 pz Ryd( 2p) 0.00016 2.25848 31 C 5 S Cor( 1S) 1.99947 -10.29168 32 C 5 S Val( 2S) 1.11524 -0.47643 33 C 5 S Ryd( 3S) 0.00132 1.10848 34 C 5 S Ryd( 4S) 0.00001 4.13151 35 C 5 px Val( 2p) 1.22576 -0.29673 36 C 5 px Ryd( 3p) 0.00309 0.50923 37 C 5 py Val( 2p) 0.95074 -0.27539 38 C 5 py Ryd( 3p) 0.00319 0.44063 39 C 5 pz Val( 2p) 1.17771 -0.29297 40 C 5 pz Ryd( 3p) 0.00311 0.49741 41 C 5 dxy Ryd( 3d) 0.00058 1.97036 42 C 5 dxz Ryd( 3d) 0.00048 2.00146 43 C 5 dyz Ryd( 3d) 0.00094 2.08035 44 C 5 dx2y2 Ryd( 3d) 0.00100 2.23924 45 C 5 dz2 Ryd( 3d) 0.00078 2.21195 46 H 6 S Val( 1S) 0.72996 -0.09201 47 H 6 S Ryd( 2S) 0.00050 0.47469 48 H 6 px Ryd( 2p) 0.00039 2.83187 49 H 6 py Ryd( 2p) 0.00005 2.11736 50 H 6 pz Ryd( 2p) 0.00006 2.15299 51 H 7 S Val( 1S) 0.72991 -0.09191 52 H 7 S Ryd( 2S) 0.00050 0.47449 53 H 7 px Ryd( 2p) 0.00008 2.22538 54 H 7 py Ryd( 2p) 0.00005 2.11791 55 H 7 pz Ryd( 2p) 0.00037 2.75915 56 H 8 S Val( 1S) 0.72994 -0.09194 57 H 8 S Ryd( 2S) 0.00050 0.47459 58 H 8 px Ryd( 2p) 0.00008 2.22847 59 H 8 py Ryd( 2p) 0.00032 2.58205 60 H 8 pz Ryd( 2p) 0.00010 2.29191 61 C 9 S Cor( 1S) 1.99947 -10.29169 62 C 9 S Val( 2S) 1.11524 -0.47642 63 C 9 S Ryd( 3S) 0.00132 1.10829 64 C 9 S Ryd( 4S) 0.00001 4.13154 65 C 9 px Val( 2p) 0.77886 -0.26205 66 C 9 px Ryd( 3p) 0.00325 0.39772 67 C 9 py Val( 2p) 1.28767 -0.30151 68 C 9 py Ryd( 3p) 0.00307 0.52468 69 C 9 pz Val( 2p) 1.28767 -0.30149 70 C 9 pz Ryd( 3p) 0.00307 0.52470 71 C 9 dxy Ryd( 3d) 0.00042 2.00576 72 C 9 dxz Ryd( 3d) 0.00040 1.99497 73 C 9 dyz Ryd( 3d) 0.00069 2.18165 74 C 9 dx2y2 Ryd( 3d) 0.00133 2.14042 75 C 9 dz2 Ryd( 3d) 0.00093 2.18048 76 H 10 S Val( 1S) 0.72995 -0.09193 77 H 10 S Ryd( 2S) 0.00050 0.47456 78 H 10 px Ryd( 2p) 0.00011 2.16944 79 H 10 py Ryd( 2p) 0.00006 2.17021 80 H 10 pz Ryd( 2p) 0.00033 2.76274 81 H 11 S Val( 1S) 0.72993 -0.09195 82 H 11 S Ryd( 2S) 0.00050 0.47456 83 H 11 px Ryd( 2p) 0.00012 2.18220 84 H 11 py Ryd( 2p) 0.00026 2.60703 85 H 11 pz Ryd( 2p) 0.00012 2.31314 86 H 12 S Val( 1S) 0.72993 -0.09195 87 H 12 S Ryd( 2S) 0.00050 0.47454 88 H 12 px Ryd( 2p) 0.00012 2.17299 89 H 12 py Ryd( 2p) 0.00026 2.61380 90 H 12 pz Ryd( 2p) 0.00012 2.31557 91 C 13 S Cor( 1S) 1.99947 -10.29168 92 C 13 S Val( 2S) 1.11524 -0.47643 93 C 13 S Ryd( 3S) 0.00132 1.10847 94 C 13 S Ryd( 4S) 0.00001 4.13152 95 C 13 px Val( 2p) 1.23239 -0.29724 96 C 13 px Ryd( 3p) 0.00309 0.51088 97 C 13 py Val( 2p) 0.94606 -0.27502 98 C 13 py Ryd( 3p) 0.00319 0.43946 99 C 13 pz Val( 2p) 1.17576 -0.29282 100 C 13 pz Ryd( 3p) 0.00311 0.49693 101 C 13 dxy Ryd( 3d) 0.00057 1.97445 102 C 13 dxz Ryd( 3d) 0.00047 2.00297 103 C 13 dyz Ryd( 3d) 0.00094 2.07754 104 C 13 dx2y2 Ryd( 3d) 0.00101 2.23618 105 C 13 dz2 Ryd( 3d) 0.00078 2.21221 106 H 14 S Val( 1S) 0.72994 -0.09194 107 H 14 S Ryd( 2S) 0.00050 0.47458 108 H 14 px Ryd( 2p) 0.00008 2.23812 109 H 14 py Ryd( 2p) 0.00032 2.57524 110 H 14 pz Ryd( 2p) 0.00010 2.28906 111 H 15 S Val( 1S) 0.72991 -0.09191 112 H 15 S Ryd( 2S) 0.00050 0.47449 113 H 15 px Ryd( 2p) 0.00008 2.22660 114 H 15 py Ryd( 2p) 0.00005 2.11685 115 H 15 pz Ryd( 2p) 0.00037 2.75900 116 H 16 S Val( 1S) 0.72997 -0.09201 117 H 16 S Ryd( 2S) 0.00050 0.47470 118 H 16 px Ryd( 2p) 0.00039 2.83231 119 H 16 py Ryd( 2p) 0.00005 2.11723 120 H 16 pz Ryd( 2p) 0.00005 2.15269 121 N 17 S Cor( 1S) 1.99950 -14.47975 122 N 17 S Val( 2S) 1.25390 -0.81912 123 N 17 S Ryd( 3S) 0.00062 1.57277 124 N 17 S Ryd( 4S) 0.00000 3.84409 125 N 17 px Val( 2p) 1.34526 -0.49704 126 N 17 px Ryd( 3p) 0.00024 0.77532 127 N 17 py Val( 2p) 1.34525 -0.49704 128 N 17 py Ryd( 3p) 0.00024 0.77527 129 N 17 pz Val( 2p) 1.34529 -0.49703 130 N 17 pz Ryd( 3p) 0.00024 0.77519 131 N 17 dxy Ryd( 3d) 0.00082 1.86077 132 N 17 dxz Ryd( 3d) 0.00081 1.85092 133 N 17 dyz Ryd( 3d) 0.00093 1.99335 134 N 17 dx2y2 Ryd( 3d) 0.00103 2.10285 135 N 17 dz2 Ryd( 3d) 0.00097 2.04118 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48331 1.99947 4.46936 0.01449 6.48331 H 2 0.26905 0.00000 0.72995 0.00100 0.73095 H 3 0.26902 0.00000 0.72998 0.00100 0.73098 H 4 0.26905 0.00000 0.72995 0.00100 0.73095 C 5 -0.48341 1.99947 4.46945 0.01449 6.48341 H 6 0.26903 0.00000 0.72996 0.00100 0.73097 H 7 0.26909 0.00000 0.72991 0.00100 0.73091 H 8 0.26905 0.00000 0.72994 0.00100 0.73095 C 9 -0.48340 1.99947 4.46945 0.01449 6.48340 H 10 0.26905 0.00000 0.72995 0.00100 0.73095 H 11 0.26906 0.00000 0.72993 0.00100 0.73094 H 12 0.26907 0.00000 0.72993 0.00100 0.73093 C 13 -0.48341 1.99947 4.46945 0.01449 6.48341 H 14 0.26906 0.00000 0.72994 0.00100 0.73094 H 15 0.26909 0.00000 0.72991 0.00100 0.73091 H 16 0.26903 0.00000 0.72997 0.00100 0.73097 N 17 -0.29510 1.99950 5.28969 0.00591 7.29510 ======================================================================= * Total * 1.00000 9.99736 31.92673 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92673 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) 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 41.82966 0.17034 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83232 ( 99.476% of 32) ================== ============================ Total Lewis 41.82966 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12712 ( 0.303% of 42) Rydberg non-Lewis 0.04321 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17034 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99119) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.3105 -0.0141 0.7039 -0.0123 0.3776 0.0186 0.0133 0.0060 0.0119 -0.0108 -0.0074 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0062 -0.0175 -0.0137 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.8569 -0.0065 -0.0104 0.0000 0.0152 -0.0256 0.0005 -0.0046 0.0001 -0.0193 0.0114 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0227 0.0003 0.0039 3. (1.99119) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2933 -0.0138 -0.7095 0.0127 0.3810 0.0186 -0.0127 0.0058 -0.0121 -0.0113 -0.0073 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0058 0.0176 -0.0137 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.76%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4550 -0.0237 0.0026 0.2863 0.0122 -0.0055 -0.0002 -0.8410 -0.0357 -0.0001 -0.0214 0.0004 0.0036 0.0343 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.2788 0.0001 0.0053 0.0000 0.8197 -0.0001 -0.0001 -0.0094 0.0002 0.0016 0.0150 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.8562 -0.0058 -0.0322 0.0223 -0.0230 0.0129 0.0049 0.0030 0.0000 -0.0192 0.0110 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0228 -0.0029 -0.0015 6. (1.99119) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2878 0.0144 -0.0161 0.0220 0.8071 -0.0019 -0.0012 0.0138 0.0039 -0.0029 -0.0176 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0055 -0.0033 -0.0221 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2942 -0.0145 -0.6874 -0.0096 0.4189 -0.0199 -0.0115 0.0081 -0.0163 -0.0076 -0.0011 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0057 0.0207 -0.0083 8. (1.98453) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.3099 -0.0132 -0.7228 -0.0307 -0.4131 -0.0175 -0.0200 -0.0114 -0.0266 0.0190 0.0071 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.3018 -0.0001 0.7045 -0.0001 0.4029 0.0000 -0.0088 -0.0050 -0.0117 0.0083 0.0031 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2519 -0.0223 0.0049 0.0002 0.8192 -0.0142 0.0000 0.0078 -0.0002 -0.0003 -0.0215 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0108 -0.0002 -0.0204 10. (1.99119) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2750 0.0219 0.7046 -0.0128 0.4032 -0.0075 0.0077 0.0044 0.0160 -0.0134 -0.0031 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0114 -0.0174 -0.0099 11. (1.99119) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2584 0.0221 -0.7089 0.0122 0.4066 -0.0075 -0.0070 0.0041 -0.0162 -0.0137 -0.0030 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0110 0.0176 -0.0100 12. (1.98453) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.8882 -0.0377 0.0105 0.0004 0.0108 0.0005 -0.0008 -0.0008 0.0000 0.0351 -0.0203 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.8657 -0.0001 -0.0102 0.0000 -0.0104 0.0000 -0.0004 -0.0004 0.0000 0.0154 -0.0089 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.3104 -0.0143 0.6824 0.0098 0.4155 -0.0199 0.0119 0.0084 0.0161 -0.0072 -0.0012 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0062 -0.0206 -0.0082 14. (1.99119) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2873 0.0139 0.0269 -0.0224 0.8070 -0.0018 0.0014 0.0137 -0.0044 -0.0028 -0.0175 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0056 0.0031 -0.0221 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.8567 -0.0063 0.0119 -0.0221 -0.0231 0.0130 -0.0039 0.0030 -0.0001 -0.0194 0.0110 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0227 0.0034 -0.0016 16. (1.98453) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.2929 0.0125 -0.7279 -0.0309 0.4167 0.0177 -0.0190 0.0109 -0.0270 -0.0198 -0.0069 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.2852 0.0001 0.7093 -0.0001 -0.4064 0.0000 -0.0083 0.0048 -0.0119 -0.0087 -0.0030 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0005 0.0000 0.0207 0.8983 0.0000 -0.0002 0.0070 0.3061 -0.0046 -0.2125 -0.0009 0.1755 -0.1516 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.0219 0.9490 -0.0001 -0.0055 0.0140 -0.0016 -0.3142 -0.0007 0.0029 24. (0.00145) RY*( 3) C 1 s( 61.21%)p 0.61( 37.06%)d 0.03( 1.73%) 0.0000 -0.0061 0.7823 0.0070 0.0141 -0.1962 -0.0003 0.0038 -0.0414 0.5747 -0.0004 -0.0694 0.0013 0.0118 0.1111 25. (0.00027) RY*( 4) C 1 s( 36.86%)p 1.64( 60.49%)d 0.07( 2.65%) 0.0000 0.0160 0.5761 0.1908 -0.0109 0.2504 0.0002 -0.0048 0.0320 -0.7356 -0.0006 -0.0858 0.0016 0.0147 0.1374 26. (0.00001) RY*( 5) C 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 27. (0.00001) RY*( 6) C 1 s( 1.53%)p 3.16( 4.85%)d61.10( 93.62%) 28. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 9.90%)d 9.10( 90.09%) 29. (0.00001) RY*( 8) C 1 s( 0.02%)p99.99( 3.03%)d99.99( 96.95%) 30. (0.00002) RY*( 9) C 1 s( 4.08%)p 0.59( 2.39%)d22.92( 93.53%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0129 0.0351 0.0272 33. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0456 0.0006 0.0074 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0120 -0.0353 0.0274 41. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 0.0203 0.8799 -0.0081 -0.3532 -0.0010 -0.0420 0.1704 0.0999 -0.0187 0.2358 -0.0615 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 -0.0001 0.0000 -0.0030 -0.1301 -0.0098 -0.4238 0.0194 0.8391 -0.0363 0.0055 0.1630 0.1010 0.2464 46. (0.00145) RY*( 3) C 5 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0153 -0.2119 0.0356 -0.4942 0.0203 -0.2823 0.0647 0.0370 0.0862 -0.0616 -0.0232 47. (0.00027) RY*( 4) C 5 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0118 0.2710 -0.0275 0.6322 -0.0157 0.3613 0.0799 0.0458 0.1067 -0.0762 -0.0287 48. (0.00001) RY*( 5) C 5 s( 1.38%)p 2.38( 3.28%)d69.16( 95.34%) 49. (0.00001) RY*( 6) C 5 s( 0.41%)p 2.60( 1.07%)d99.99( 98.52%) 50. (0.00001) RY*( 7) C 5 s( 2.32%)p 1.32( 3.05%)d40.81( 94.63%) 51. (0.00001) RY*( 8) C 5 s( 1.34%)p 4.85( 6.48%)d68.99( 92.18%) 52. (0.00001) RY*( 9) C 5 s( 0.19%)p32.83( 6.31%)d99.99( 93.50%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0457 -0.0058 -0.0032 55. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0111 -0.0066 -0.0444 59. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0115 -0.0415 0.0166 63. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.13%)d 0.11( 9.87%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0112 0.0219 0.9490 0.0000 -0.0001 -0.3026 -0.0010 -0.0842 -0.0068 0.0005 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0117 0.0000 -0.0001 0.0219 0.9490 -0.0010 -0.3006 0.0042 0.0403 0.0824 68. (0.00145) RY*( 3) C 9 s( 61.16%)p 0.61( 37.11%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0070 -0.0438 0.6075 0.0005 -0.0072 0.0005 -0.0075 -0.0026 -0.0027 0.0000 0.1139 -0.0657 69. (0.00027) RY*( 4) C 9 s( 36.91%)p 1.64( 60.44%)d 0.07( 2.65%) 0.0000 0.0160 0.5765 0.1911 0.0338 -0.7766 -0.0004 0.0092 -0.0004 0.0095 -0.0033 -0.0035 0.0000 0.1410 -0.0813 70. (0.00001) RY*( 5) C 9 s( 0.00%)p 1.00( 9.24%)d 9.83( 90.76%) 71. (0.00001) RY*( 6) C 9 s( 0.00%)p 1.00( 9.12%)d 9.96( 90.87%) 72. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 0.70%)d99.99( 99.30%) 73. (0.00002) RY*( 8) C 9 s( 4.28%)p 0.09( 0.39%)d22.27( 95.33%) 74. (0.00001) RY*( 9) C 9 s( 1.35%)p 0.54( 0.74%)d72.42( 97.91%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0213 -0.0004 -0.0410 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0229 0.0346 0.0201 81. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00006) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0221 -0.0351 0.0203 85. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0204 0.8877 0.0077 0.3330 -0.0010 -0.0421 -0.1808 0.1012 0.0167 0.2277 -0.0611 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0028 -0.1217 0.0099 0.4304 0.0193 0.8371 0.0319 0.0013 -0.1604 0.1029 0.2480 90. (0.00145) RY*( 3) C 13 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0144 -0.2002 -0.0358 0.4976 0.0205 -0.2849 -0.0616 0.0353 -0.0875 -0.0641 -0.0224 91. (0.00027) RY*( 4) C 13 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0111 0.2561 0.0277 -0.6365 -0.0158 0.3645 -0.0761 0.0437 -0.1084 -0.0793 -0.0277 92. (0.00001) RY*( 5) C 13 s( 1.25%)p 2.91( 3.63%)d76.33( 95.13%) 93. (0.00001) RY*( 6) C 13 s( 0.37%)p 2.90( 1.08%)d99.99( 98.54%) 94. (0.00001) RY*( 7) C 13 s( 2.40%)p 1.23( 2.96%)d39.46( 94.64%) 95. (0.00001) RY*( 8) C 13 s( 1.44%)p 4.27( 6.15%)d64.13( 92.41%) 96. (0.00001) RY*( 9) C 13 s( 0.18%)p35.62( 6.37%)d99.99( 93.45%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0125 0.0413 0.0164 99. (0.00005) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0113 0.0061 -0.0444 103. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0455 0.0068 -0.0032 107. (0.00005) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0006 0.0000 -0.0001 0.8090 -0.0089 -0.5873 0.0204 0.0026 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0029 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0005 -0.0049 0.8232 -0.0067 0.2984 0.4830 112. (0.00062) RY*( 3) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0014 1.0000 0.0000 0.0001 -0.0010 0.0000 0.0000 -0.0001 -0.0003 -0.0001 -0.0038 -0.0001 -0.0025 0.0020 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.76%)d16.36( 94.24%) 0.0000 0.0000 0.0001 0.0000 0.0004 0.0056 0.0200 0.2391 -0.0001 -0.0010 0.5701 0.0068 0.7857 0.0035 0.0030 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.70%)d16.53( 94.30%) 0.0000 0.0000 0.0008 0.0001 -0.0166 -0.1961 0.0003 0.0040 -0.0112 -0.1347 -0.0181 -0.3311 0.0120 0.9126 0.0002 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.81%)d16.21( 94.19%) 0.0000 0.0000 0.0037 0.0001 -0.0112 -0.1335 0.0003 0.0039 0.0166 0.1997 0.0017 0.4404 -0.0025 0.1607 -0.8498 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.20%)d 0.06( 5.80%) 0.0000 0.0000 0.0003 0.0001 0.0000 -0.0015 0.0000 -0.0002 0.0048 -0.9705 0.0022 0.1361 -0.0028 -0.0941 -0.1750 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0017 0.0001 -0.0047 0.9714 0.0000 -0.0013 0.0000 -0.0013 -0.0064 -0.0061 -0.0023 0.2062 -0.1170 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 -0.0048 0.9710 0.0000 -0.0002 -0.1409 -0.0020 -0.1931 -0.0050 0.0025 119. (0.00000) RY*(10) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.3105 0.0141 -0.7039 0.0123 -0.3776 -0.0186 -0.0133 -0.0060 -0.0119 0.0108 0.0074 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0062 0.0175 0.0137 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.8569 0.0065 0.0104 0.0000 -0.0152 0.0256 -0.0005 0.0046 -0.0001 0.0193 -0.0114 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0227 -0.0003 -0.0039 122. (0.00459) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2933 0.0138 0.7095 -0.0127 -0.3810 -0.0186 0.0127 -0.0058 0.0121 0.0113 0.0073 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0058 -0.0176 0.0137 123. (0.01802) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.76%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4550 -0.0237 0.0026 0.2863 0.0122 -0.0055 -0.0002 -0.8410 -0.0357 -0.0001 -0.0214 0.0004 0.0036 0.0343 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.2788 0.0001 0.0053 0.0000 0.8197 -0.0001 -0.0001 -0.0094 0.0002 0.0016 0.0150 124. (0.00458) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.8562 0.0058 0.0322 -0.0223 0.0230 -0.0129 -0.0049 -0.0030 0.0000 0.0192 -0.0110 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0228 0.0029 0.0015 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2878 -0.0144 0.0161 -0.0220 -0.8071 0.0019 0.0012 -0.0138 -0.0039 0.0029 0.0176 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0055 0.0033 0.0221 126. (0.00458) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2942 0.0145 0.6874 0.0096 -0.4189 0.0199 0.0115 -0.0081 0.0163 0.0076 0.0011 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0057 -0.0207 0.0083 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8145* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.3099 -0.0132 -0.7228 -0.0307 -0.4131 -0.0175 -0.0200 -0.0114 -0.0266 0.0190 0.0071 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.3018 -0.0001 0.7045 -0.0001 0.4029 0.0000 -0.0088 -0.0050 -0.0117 0.0083 0.0031 128. (0.00458) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2519 0.0223 -0.0049 -0.0002 -0.8192 0.0142 0.0000 -0.0078 0.0002 0.0003 0.0215 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0108 0.0002 0.0204 129. (0.00458) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2750 -0.0219 -0.7046 0.0128 -0.4032 0.0075 -0.0077 -0.0044 -0.0160 0.0134 0.0031 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0114 0.0174 0.0099 130. (0.00458) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2584 -0.0221 0.7089 -0.0122 -0.4066 0.0075 0.0070 -0.0041 0.0162 0.0137 0.0030 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0110 -0.0176 0.0100 131. (0.01804) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.8882 -0.0377 0.0105 0.0004 0.0108 0.0005 -0.0008 -0.0008 0.0000 0.0351 -0.0203 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.8657 -0.0001 -0.0102 0.0000 -0.0104 0.0000 -0.0004 -0.0004 0.0000 0.0154 -0.0089 132. (0.00458) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.3104 0.0143 -0.6824 -0.0098 -0.4155 0.0199 -0.0119 -0.0084 -0.0161 0.0072 0.0012 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0062 0.0206 0.0082 133. (0.00459) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2873 -0.0139 -0.0269 0.0224 -0.8070 0.0018 -0.0014 -0.0137 0.0044 0.0028 0.0175 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0056 -0.0031 0.0221 134. (0.00458) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.8567 0.0063 -0.0119 0.0221 0.0231 -0.0130 0.0039 -0.0030 0.0001 0.0194 -0.0110 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0227 -0.0034 0.0016 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.2929 0.0125 -0.7279 -0.0309 0.4167 0.0177 -0.0190 0.0109 -0.0270 -0.0198 -0.0069 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.2852 0.0001 0.7093 -0.0001 -0.4064 0.0000 -0.0083 0.0048 -0.0119 -0.0087 -0.0030 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 ======================================================================================== None exceeding thresholds 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 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 17 2.63 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.11 1.60 0.038 4. BD ( 1) C 1 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 89. RY*( 2) C 13 1.11 1.60 0.038 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - N 17 2.63 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 0.95 1.60 0.035 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.96 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.50 1.60 0.025 8. BD ( 1) C 5 - N 17 / 89. RY*( 2) C 13 0.78 1.60 0.032 8. BD ( 1) C 5 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 1.25 1.60 0.040 12. BD ( 1) C 9 - N 17 / 88. RY*( 1) C 13 1.25 1.60 0.040 12. BD ( 1) C 9 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 2.63 0.77 0.040 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 0.97 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.50 1.60 0.025 16. BD ( 1) C 13 - N 17 / 45. RY*( 2) C 5 0.78 1.60 0.032 16. BD ( 1) C 13 - N 17 / 66. RY*( 1) C 9 0.96 1.60 0.035 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 17. CR ( 1) C 1 /116. RY*( 7) N 17 0.79 11.08 0.084 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 18. CR ( 1) C 5 /118. RY*( 9) N 17 0.59 11.08 0.072 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 19. CR ( 1) C 9 /117. RY*( 8) N 17 0.89 11.08 0.088 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 20. CR ( 1) C 13 /118. RY*( 9) N 17 0.59 11.08 0.072 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99119 -0.71144 127(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71144 131(v) 3. BD ( 1) C 1 - H 4 1.99119 -0.71144 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90675 67(v),89(v),45(v),125(v) 133(v),128(v),127(g),135(g) 131(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71138 131(v) 6. BD ( 1) C 5 - H 7 1.99119 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71141 135(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90680 120(v),129(v),132(v),66(v) 23(v),89(v),123(g),135(g) 131(g),88(v) 9. BD ( 1) C 9 - H 10 1.99118 -0.71140 123(v) 10. BD ( 1) C 9 - H 11 1.99119 -0.71139 127(v) 11. BD ( 1) C 9 - H 12 1.99119 -0.71139 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90678 22(v),44(v),88(v),124(v) 134(v),121(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71141 127(v) 14. BD ( 1) C 13 - H 15 1.99119 -0.71141 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71138 131(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90680 122(v),130(v),126(v),23(v) 66(v),45(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29153 116(v),32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29153 118(v),58(v),62(v),54(v) 19. CR ( 1) C 9 1.99946 -10.29154 117(v),76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29153 118(v),98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47988 68(v),46(v),90(v),24(v) 22. RY*( 1) C 1 0.00304 0.69106 23. RY*( 2) C 1 0.00304 0.69123 24. RY*( 3) C 1 0.00145 0.91501 25. RY*( 4) C 1 0.00027 0.83174 26. RY*( 5) C 1 0.00001 2.03424 27. RY*( 6) C 1 0.00001 1.89165 28. RY*( 7) C 1 0.00001 1.98206 29. RY*( 8) C 1 0.00001 2.20433 30. RY*( 9) C 1 0.00002 2.03274 31. RY*( 10) C 1 0.00000 3.88488 32. RY*( 1) H 2 0.00050 0.46987 33. RY*( 2) H 2 0.00005 2.16697 34. RY*( 3) H 2 0.00005 2.16318 35. RY*( 4) H 2 0.00000 2.77189 36. RY*( 1) H 3 0.00050 0.46997 37. RY*( 2) H 3 0.00006 2.17020 38. RY*( 3) H 3 0.00005 2.15984 39. RY*( 4) H 3 0.00000 2.77189 40. RY*( 1) H 4 0.00050 0.46987 41. RY*( 2) H 4 0.00005 2.16716 42. RY*( 3) H 4 0.00005 2.16298 43. RY*( 4) H 4 0.00000 2.77189 44. RY*( 1) C 5 0.00304 0.69087 45. RY*( 2) C 5 0.00304 0.69118 46. RY*( 3) C 5 0.00145 0.91460 47. RY*( 4) C 5 0.00027 0.83213 48. RY*( 5) C 5 0.00001 1.93628 49. RY*( 6) C 5 0.00001 1.99142 50. RY*( 7) C 5 0.00001 2.02626 51. RY*( 8) C 5 0.00001 2.10610 52. RY*( 9) C 5 0.00001 2.08506 53. RY*( 10) C 5 0.00000 3.88477 54. RY*( 1) H 6 0.00050 0.46997 55. RY*( 2) H 6 0.00005 2.16219 56. RY*( 3) H 6 0.00005 2.16779 57. RY*( 4) H 6 0.00000 2.77193 58. RY*( 1) H 7 0.00050 0.46977 59. RY*( 2) H 7 0.00005 2.16741 60. RY*( 3) H 7 0.00005 2.16269 61. RY*( 4) H 7 0.00000 2.77204 62. RY*( 1) H 8 0.00050 0.46987 63. RY*( 2) H 8 0.00005 2.16634 64. RY*( 3) H 8 0.00005 2.16374 65. RY*( 4) H 8 0.00000 2.77203 66. RY*( 1) C 9 0.00304 0.69083 67. RY*( 2) C 9 0.00304 0.69093 68. RY*( 3) C 9 0.00145 0.91412 69. RY*( 4) C 9 0.00027 0.83251 70. RY*( 5) C 9 0.00001 1.87477 71. RY*( 6) C 9 0.00001 1.86781 72. RY*( 7) C 9 0.00001 2.14183 73. RY*( 8) C 9 0.00002 2.11838 74. RY*( 9) C 9 0.00001 2.14237 75. RY*( 10) C 9 0.00000 3.88471 76. RY*( 1) H 10 0.00050 0.46984 77. RY*( 2) H 10 0.00006 2.17019 78. RY*( 3) H 10 0.00005 2.15986 79. RY*( 4) H 10 0.00000 2.77203 80. RY*( 1) H 11 0.00050 0.46984 81. RY*( 2) H 11 0.00005 2.16091 82. RY*( 3) H 11 0.00006 2.16908 83. RY*( 4) H 11 0.00000 2.77206 84. RY*( 1) H 12 0.00050 0.46983 85. RY*( 2) H 12 0.00005 2.16092 86. RY*( 3) H 12 0.00006 2.16905 87. RY*( 4) H 12 0.00000 2.77207 88. RY*( 1) C 13 0.00304 0.69087 89. RY*( 2) C 13 0.00304 0.69118 90. RY*( 3) C 13 0.00145 0.91460 91. RY*( 4) C 13 0.00027 0.83212 92. RY*( 5) C 13 0.00001 1.93439 93. RY*( 6) C 13 0.00001 1.99250 94. RY*( 7) C 13 0.00001 2.02525 95. RY*( 8) C 13 0.00001 2.10830 96. RY*( 9) C 13 0.00001 2.08469 97. RY*( 10) C 13 0.00000 3.88478 98. RY*( 1) H 14 0.00050 0.46986 99. RY*( 2) H 14 0.00005 2.16634 100. RY*( 3) H 14 0.00005 2.16372 101. RY*( 4) H 14 0.00000 2.77204 102. RY*( 1) H 15 0.00050 0.46977 103. RY*( 2) H 15 0.00005 2.16762 104. RY*( 3) H 15 0.00005 2.16248 105. RY*( 4) H 15 0.00000 2.77205 106. RY*( 1) H 16 0.00050 0.46998 107. RY*( 2) H 16 0.00005 2.16224 108. RY*( 3) H 16 0.00005 2.16775 109. RY*( 4) H 16 0.00000 2.77192 110. RY*( 1) N 17 0.00070 1.71272 111. RY*( 2) N 17 0.00070 1.71270 112. RY*( 3) N 17 0.00062 1.57248 113. RY*( 4) N 17 0.00058 2.12415 114. RY*( 5) N 17 0.00058 2.12465 115. RY*( 6) N 17 0.00058 2.12370 116. RY*( 7) N 17 0.00022 0.79072 117. RY*( 8) N 17 0.00022 0.78933 118. RY*( 9) N 17 0.00022 0.79006 119. RY*( 10) N 17 0.00000 3.84410 120. BD*( 1) C 1 - H 2 0.00459 0.27779 121. BD*( 1) C 1 - H 3 0.00459 0.27775 122. BD*( 1) C 1 - H 4 0.00459 0.27779 123. BD*( 1) C 1 - N 17 0.01802 0.06145 124. BD*( 1) C 5 - H 6 0.00458 0.27768 125. BD*( 1) C 5 - H 7 0.00459 0.27781 126. BD*( 1) C 5 - H 8 0.00458 0.27779 127. BD*( 1) C 5 - N 17 0.01803 0.06148 128. BD*( 1) C 9 - H 10 0.00458 0.27782 129. BD*( 1) C 9 - H 11 0.00458 0.27776 130. BD*( 1) C 9 - H 12 0.00458 0.27776 131. BD*( 1) C 9 - N 17 0.01804 0.06144 132. BD*( 1) C 13 - H 14 0.00458 0.27780 133. BD*( 1) C 13 - H 15 0.00459 0.27781 134. BD*( 1) C 13 - H 16 0.00458 0.27768 135. BD*( 1) C 13 - N 17 0.01803 0.06148 ------------------------------- Total Lewis 41.82966 ( 99.5944%) Valence non-Lewis 0.12712 ( 0.3027%) Rydberg non-Lewis 0.04321 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-7-36-2\SP\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\19-Oc t-2012\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\N(CH3) 4 MO\\1,1\C,0,-2.45533587,0.22540436,0.00000181\H,0,-2.80805782,-0.290 80348,0.89309953\H,0,-2.80738516,1.25718442,0.00054709\H,0,-2.80806622 ,-0.28986466,-0.89363436\C,0,-0.44291185,0.93689628,-1.23251377\H,0,-0 .81172068,1.96280668,-1.22234334\H,0,0.64723542,0.93155374,-1.22338494 \H,0,-0.81188522,0.41577456,-2.11614314\C,0,-0.44266786,-1.19822189,-0 .00012504\H,0,0.64745032,-1.1869006,-0.00003006\H,0,-0.81141834,-1.703 1265,0.89299433\H,0,-0.81126332,-1.70291849,-0.89342446\C,0,-0.4429082 1,0.93667342,1.23263614\H,0,-0.81181921,0.41534986,2.11617096\H,0,0.64 723915,0.93139277,1.22346473\H,0,-0.81177646,1.96256562,1.22268605\N,0 ,-0.94579123,0.22505999,-0.00000165\\Version=EM64L-G09RevC.01\State=1- A\HF=-214.1812706\RMSD=2.425e-09\Dipole=0.0000764,-0.0001119,-0.000006 6\Quadrupole=-0.0020606,0.0019992,0.0000614,0.0002254,0.0000005,-0.000 0176\PG=C01 [X(C4H12N1)]\\@ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 1 minutes 30.2 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 03:22:07 2012.