Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5100. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\N heteroatom\N( CH3)4 energy ULTRAFINE.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # rb3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultraf ine scf=conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5,116=1/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----------------------- [N(CH3)3]+ optimization ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.74492 1.02913 2.06552 H -3.17349 2.03089 2.03027 H -3.03959 0.46512 1.18036 H -3.07717 0.51202 2.96592 C -0.63235 -0.23848 2.1421 C -0.81704 1.92111 3.31581 H 0.45365 -0.14547 2.16227 H -0.98075 -0.74641 3.04162 H -0.94374 -0.79203 1.25606 H -1.16339 1.39629 4.20639 H 0.27037 1.99764 3.3264 H -1.26135 2.91563 3.27155 C -0.76577 1.85771 0.8524 H -1.07702 1.28813 -0.0235 H -1.20917 2.85335 0.82792 H 0.32139 1.93316 0.88238 N -1.24006 1.14232 2.09403 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744921 1.029129 2.065516 2 1 0 -3.173490 2.030893 2.030272 3 1 0 -3.039591 0.465122 1.180360 4 1 0 -3.077174 0.512023 2.965919 5 6 0 -0.632346 -0.238479 2.142097 6 6 0 -0.817037 1.921115 3.315813 7 1 0 0.453648 -0.145471 2.162266 8 1 0 -0.980754 -0.746409 3.041621 9 1 0 -0.943735 -0.792032 1.256064 10 1 0 -1.163386 1.396292 4.206388 11 1 0 0.270373 1.997637 3.326402 12 1 0 -1.261352 2.915630 3.271552 13 6 0 -0.765769 1.857708 0.852403 14 1 0 -1.077023 1.288134 -0.023502 15 1 0 -1.209167 2.853349 0.827921 16 1 0 0.321395 1.933161 0.882381 17 7 0 -1.240064 1.142318 2.094035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090158 0.000000 3 H 1.090154 1.786594 0.000000 4 H 1.090191 1.786527 1.786570 0.000000 5 C 2.464887 3.408807 2.686042 2.686842 0.000000 6 C 2.464877 2.686548 3.408786 2.686296 2.464866 7 H 3.408796 4.232034 3.679631 3.680335 1.090156 8 H 2.686559 3.680262 3.028351 2.446295 1.090195 9 H 2.686282 3.679689 2.445154 3.029146 1.090156 10 H 2.686893 3.029640 3.680227 2.446075 2.686220 11 H 3.408788 3.679844 4.232016 3.680091 2.686577 12 H 2.685961 2.445365 3.679702 3.027863 3.408771 13 C 2.464798 2.685980 2.686469 3.408873 2.464774 14 H 2.685697 3.027351 2.445058 3.679619 2.686653 15 H 2.686626 2.445536 3.029569 3.679986 3.408692 16 H 3.408720 3.679868 3.679695 4.232143 2.685615 17 N 1.509377 2.128795 2.128777 2.128950 1.509381 6 7 8 9 10 6 C 0.000000 7 H 2.686278 0.000000 8 H 2.686572 1.786589 0.000000 9 H 3.408780 1.786595 1.786524 0.000000 10 H 1.090194 3.028245 2.445650 3.679867 0.000000 11 H 1.090150 2.445755 3.029226 3.680029 1.786521 12 H 1.090154 3.679957 3.679964 4.232001 1.786591 13 C 2.464758 2.686157 3.408859 2.686212 3.408844 14 H 3.408707 3.029152 3.680165 2.445843 4.232155 15 H 2.685597 3.679450 4.232127 3.680022 3.679559 16 H 2.686589 2.444649 3.679403 3.027684 3.679923 17 N 1.509377 2.128783 2.128955 2.128783 2.128948 11 12 13 14 15 11 H 0.000000 12 H 1.786589 0.000000 13 C 2.685859 2.686463 0.000000 14 H 3.679773 3.679689 1.090185 0.000000 15 H 3.027159 2.444982 1.090185 1.786695 0.000000 16 H 2.445404 3.029600 1.090191 1.786688 1.786709 17 N 2.128784 2.128764 1.509433 2.128805 2.128762 16 17 16 H 0.000000 17 N 2.128777 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178575 4.6178131 4.6175087 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0954905412 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473329. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181273494 A.U. after 12 cycles NFock= 12 Conv=0.67D-09 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64878 -10.41436 -10.41434 -10.41434 -10.41433 Alpha occ. eigenvalues -- -1.19648 -0.92558 -0.92558 -0.92556 -0.80745 Alpha occ. eigenvalues -- -0.69898 -0.69897 -0.69894 -0.62248 -0.62248 Alpha occ. eigenvalues -- -0.58036 -0.58035 -0.58035 -0.57936 -0.57936 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13303 -0.06860 -0.06664 -0.06664 -0.06662 Alpha virt. eigenvalues -- -0.02630 -0.02630 -0.02630 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00428 -0.00426 -0.00426 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03888 0.29165 0.29167 0.29168 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37133 0.44839 0.44839 0.44840 Alpha virt. eigenvalues -- 0.54823 0.54828 0.54828 0.62473 0.62477 Alpha virt. eigenvalues -- 0.62478 0.67852 0.67853 0.67853 0.67967 Alpha virt. eigenvalues -- 0.73001 0.73115 0.73115 0.73116 0.73825 Alpha virt. eigenvalues -- 0.73825 0.77915 0.77915 0.77917 1.03587 Alpha virt. eigenvalues -- 1.03587 1.27497 1.27498 1.27510 1.30288 Alpha virt. eigenvalues -- 1.30289 1.30289 1.58824 1.61884 1.61886 Alpha virt. eigenvalues -- 1.61887 1.63910 1.63911 1.69275 1.69290 Alpha virt. eigenvalues -- 1.69290 1.82217 1.82223 1.82223 1.83656 Alpha virt. eigenvalues -- 1.86849 1.86855 1.86856 1.90602 1.91309 Alpha virt. eigenvalues -- 1.91310 1.91320 1.92357 1.92358 2.10495 Alpha virt. eigenvalues -- 2.10496 2.10498 2.21827 2.21827 2.21828 Alpha virt. eigenvalues -- 2.40730 2.40731 2.44139 2.44140 2.44140 Alpha virt. eigenvalues -- 2.47225 2.47821 2.47836 2.47837 2.66402 Alpha virt. eigenvalues -- 2.66403 2.66408 2.71268 2.71269 2.75271 Alpha virt. eigenvalues -- 2.75277 2.75278 2.95985 3.03761 3.03762 Alpha virt. eigenvalues -- 3.03764 3.20517 3.20517 3.20523 3.23323 Alpha virt. eigenvalues -- 3.23329 3.23329 3.32446 3.32446 3.96329 Alpha virt. eigenvalues -- 4.31134 4.33175 4.33175 4.33175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64878 -10.41436 -10.41434 -10.41434 -10.41433 1 1 C 1S 0.00000 -0.16952 -0.66317 -0.47767 0.53789 2 2S -0.00003 -0.00876 -0.03358 -0.02416 0.02646 3 2PX 0.00027 -0.00017 -0.00062 -0.00043 0.00041 4 2PY 0.00002 -0.00008 0.00005 -0.00013 0.00004 5 2PZ 0.00001 0.00012 -0.00001 -0.00009 -0.00002 6 3S -0.00017 0.00367 0.01159 0.00822 -0.00633 7 3PX -0.00007 0.00058 0.00134 0.00077 0.00020 8 3PY 0.00000 0.00075 -0.00089 0.00105 -0.00011 9 3PZ 0.00000 -0.00125 -0.00002 0.00090 0.00033 10 4XX 0.00027 0.00150 0.00597 0.00428 -0.00493 11 4YY 0.00001 0.00142 0.00583 0.00418 -0.00493 12 4ZZ 0.00001 0.00145 0.00579 0.00422 -0.00493 13 4XY 0.00002 0.00006 -0.00007 0.00009 -0.00001 14 4XZ 0.00001 -0.00010 0.00000 0.00007 0.00003 15 4YZ 0.00000 -0.00004 -0.00001 0.00004 0.00001 16 2 H 1S -0.00002 -0.00012 0.00009 -0.00010 -0.00013 17 2S -0.00004 -0.00088 -0.00121 -0.00174 0.00126 18 3PX -0.00005 -0.00003 0.00000 -0.00002 -0.00003 19 3PY 0.00001 -0.00004 -0.00013 -0.00010 0.00006 20 3PZ 0.00000 0.00008 0.00001 -0.00006 -0.00002 21 3 H 1S -0.00002 -0.00011 -0.00007 0.00013 -0.00012 22 2S -0.00004 -0.00086 -0.00202 -0.00057 0.00130 23 3PX -0.00005 -0.00003 -0.00004 0.00000 -0.00002 24 3PY -0.00001 -0.00005 0.00011 0.00003 -0.00002 25 3PZ -0.00001 0.00008 0.00008 0.00009 -0.00007 26 4 H 1S -0.00002 0.00011 -0.00006 -0.00004 -0.00018 27 2S -0.00004 0.00026 -0.00195 -0.00139 0.00101 28 3PX -0.00005 0.00001 -0.00004 -0.00002 -0.00004 29 3PY -0.00001 0.00002 0.00011 -0.00003 -0.00004 30 3PZ 0.00001 -0.00004 -0.00009 -0.00012 0.00006 31 5 C 1S 0.00000 -0.17256 0.73654 -0.36317 0.53090 32 2S -0.00003 -0.00892 0.03728 -0.01836 0.02611 33 2PX -0.00011 0.00000 -0.00035 0.00003 -0.00015 34 2PY 0.00025 -0.00019 0.00059 -0.00035 0.00037 35 2PZ -0.00001 0.00013 -0.00001 -0.00008 -0.00004 36 3S -0.00017 0.00373 -0.01282 0.00622 -0.00621 37 3PX 0.00003 0.00045 0.00131 0.00074 -0.00022 38 3PY -0.00006 0.00083 -0.00094 0.00106 0.00015 39 3PZ 0.00000 -0.00125 -0.00002 0.00090 0.00032 40 4XX 0.00005 0.00142 -0.00655 0.00312 -0.00486 41 4YY 0.00023 0.00155 -0.00656 0.00331 -0.00487 42 4ZZ 0.00001 0.00149 -0.00644 0.00322 -0.00488 43 4XY -0.00011 0.00001 0.00011 0.00001 -0.00001 44 4XZ 0.00000 0.00001 0.00000 -0.00001 0.00000 45 4YZ -0.00001 -0.00011 0.00000 0.00008 0.00003 46 6 C 1S 0.00000 -0.15552 -0.06217 0.79098 0.57647 47 2S -0.00003 -0.00806 -0.00315 0.04008 0.02841 48 2PX -0.00008 -0.00002 -0.00011 -0.00024 -0.00011 49 2PY -0.00014 -0.00001 0.00011 -0.00040 -0.00021 50 2PZ -0.00022 0.00022 0.00004 -0.00056 -0.00038 51 3S -0.00017 0.00343 0.00111 -0.01391 -0.00700 52 3PX 0.00002 0.00046 0.00129 0.00077 -0.00018 53 3PY 0.00003 0.00070 -0.00090 0.00109 -0.00028 54 3PZ 0.00005 -0.00132 -0.00003 0.00096 0.00009 55 4XX 0.00003 0.00127 0.00046 -0.00696 -0.00526 56 4YY 0.00008 0.00126 0.00064 -0.00699 -0.00526 57 4ZZ 0.00018 0.00146 0.00055 -0.00701 -0.00530 58 4XY 0.00004 -0.00001 -0.00005 -0.00004 0.00000 59 4XZ 0.00007 -0.00002 -0.00006 -0.00006 0.00001 60 4YZ 0.00012 -0.00002 0.00004 -0.00010 0.00001 61 7 H 1S -0.00002 -0.00012 -0.00007 -0.00012 -0.00013 62 2S -0.00004 -0.00088 0.00149 -0.00152 0.00124 63 3PX 0.00004 -0.00003 0.00013 -0.00005 0.00007 64 3PY -0.00004 -0.00004 0.00007 -0.00006 0.00000 65 3PZ 0.00000 0.00008 0.00001 -0.00006 -0.00002 66 8 H 1S -0.00002 0.00011 0.00006 -0.00003 -0.00018 67 2S -0.00004 0.00025 0.00216 -0.00106 0.00099 68 3PX 0.00001 0.00002 -0.00012 -0.00003 -0.00002 69 3PY -0.00005 0.00001 -0.00001 -0.00004 -0.00005 70 3PZ 0.00002 -0.00004 0.00010 -0.00011 0.00006 71 9 H 1S -0.00002 -0.00011 0.00005 0.00014 -0.00012 72 2S -0.00004 -0.00087 0.00210 -0.00023 0.00128 73 3PX 0.00001 -0.00004 -0.00012 0.00000 0.00000 74 3PY -0.00005 -0.00005 -0.00002 0.00002 -0.00003 75 3PZ -0.00001 0.00008 -0.00010 0.00008 -0.00007 76 10 H 1S -0.00002 0.00011 -0.00001 0.00008 -0.00018 77 2S -0.00004 0.00030 -0.00018 0.00234 0.00112 78 3PX 0.00001 0.00001 -0.00008 -0.00009 -0.00002 79 3PY 0.00002 0.00002 0.00006 -0.00013 -0.00003 80 3PZ 0.00005 -0.00003 -0.00001 0.00006 0.00007 81 11 H 1S -0.00002 -0.00012 -0.00014 -0.00001 -0.00013 82 2S -0.00004 -0.00083 -0.00086 0.00187 0.00138 83 3PX 0.00003 -0.00003 -0.00001 0.00015 0.00008 84 3PY 0.00003 -0.00005 0.00006 -0.00005 0.00002 85 3PZ 0.00004 0.00008 0.00000 -0.00005 -0.00001 86 12 H 1S -0.00002 -0.00012 0.00014 0.00001 -0.00013 87 2S -0.00004 -0.00084 0.00056 0.00199 0.00137 88 3PX 0.00001 -0.00004 -0.00004 -0.00012 -0.00002 89 3PY 0.00004 -0.00004 -0.00004 0.00010 0.00008 90 3PZ 0.00004 0.00008 0.00001 -0.00006 -0.00001 91 13 C 1S 0.00000 0.95050 0.00527 -0.02169 0.28649 92 2S -0.00003 0.04794 0.00026 -0.00107 0.01373 93 2PX -0.00008 -0.00027 -0.00013 -0.00007 -0.00006 94 2PY -0.00013 -0.00041 0.00009 -0.00010 -0.00009 95 2PZ 0.00022 0.00070 0.00001 -0.00010 0.00014 96 3S -0.00017 -0.01586 -0.00007 0.00027 -0.00194 97 3PX 0.00002 0.00048 0.00129 0.00075 -0.00020 98 3PY 0.00003 0.00074 -0.00090 0.00106 -0.00028 99 3PZ -0.00005 -0.00124 -0.00002 0.00089 0.00059 100 4XX 0.00004 -0.00840 -0.00013 0.00014 -0.00272 101 4YY 0.00007 -0.00842 0.00004 0.00014 -0.00272 102 4ZZ 0.00019 -0.00851 -0.00005 0.00031 -0.00269 103 4XY 0.00004 -0.00003 -0.00005 -0.00002 0.00001 104 4XZ -0.00008 0.00006 0.00006 0.00003 -0.00002 105 4YZ -0.00012 0.00008 -0.00005 0.00006 -0.00002 106 14 H 1S -0.00002 -0.00001 -0.00001 0.00017 -0.00015 107 2S -0.00004 0.00244 -0.00006 0.00077 0.00056 108 3PX 0.00001 -0.00008 -0.00009 -0.00002 0.00001 109 3PY 0.00001 -0.00014 0.00005 -0.00001 0.00001 110 3PZ -0.00005 -0.00008 -0.00001 0.00002 -0.00004 111 15 H 1S -0.00002 -0.00002 0.00015 -0.00006 -0.00016 112 2S -0.00004 0.00242 0.00076 -0.00040 0.00052 113 3PX 0.00001 -0.00010 -0.00004 -0.00007 0.00000 114 3PY 0.00004 0.00013 -0.00003 -0.00003 0.00003 115 3PZ -0.00004 0.00006 0.00000 -0.00006 -0.00003 116 16 H 1S -0.00002 -0.00002 -0.00013 -0.00009 -0.00015 117 2S -0.00004 0.00242 -0.00066 -0.00052 0.00052 118 3PX 0.00003 0.00016 0.00000 0.00001 0.00003 119 3PY 0.00002 -0.00003 0.00006 -0.00007 0.00001 120 3PZ -0.00004 0.00007 0.00001 -0.00005 -0.00003 121 17 N 1S 0.99272 -0.00001 0.00000 0.00000 -0.00006 122 2S 0.03465 0.00011 0.00000 -0.00002 0.00048 123 2PX 0.00000 0.00001 0.00002 0.00001 0.00000 124 2PY 0.00000 0.00001 -0.00001 0.00001 0.00000 125 2PZ 0.00000 -0.00002 0.00000 0.00001 0.00000 126 3S 0.00362 0.00025 0.00001 -0.00004 0.00106 127 3PX 0.00000 0.00021 0.00056 0.00032 -0.00004 128 3PY 0.00000 0.00032 -0.00039 0.00046 -0.00006 129 3PZ 0.00000 -0.00054 -0.00001 0.00039 0.00014 130 4XX -0.00835 0.00006 0.00025 0.00021 -0.00026 131 4YY -0.00835 0.00000 -0.00027 0.00004 -0.00025 132 4ZZ -0.00835 -0.00023 0.00002 -0.00023 -0.00021 133 4XY 0.00000 -0.00009 0.00017 -0.00011 0.00002 134 4XZ 0.00000 0.00015 0.00001 -0.00009 -0.00004 135 4YZ 0.00000 0.00022 0.00003 -0.00018 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -1.19648 -0.92558 -0.92558 -0.92556 -0.80745 1 1 C 1S -0.05892 -0.16019 0.02433 0.04580 0.07372 2 2S 0.11089 0.31435 -0.04774 -0.08989 -0.14715 3 2PX 0.07366 0.02888 -0.00102 -0.00888 0.12399 4 2PY 0.00554 0.00154 -0.03997 0.01831 0.00932 5 2PZ 0.00139 -0.01302 -0.01791 -0.03809 0.00236 6 3S 0.03492 0.26925 -0.04089 -0.07699 -0.17543 7 3PX -0.00423 0.00502 -0.00026 -0.00153 0.01671 8 3PY -0.00032 0.00029 -0.00594 0.00270 0.00125 9 3PZ -0.00008 -0.00192 -0.00265 -0.00565 0.00032 10 4XX 0.01237 -0.00319 0.00111 0.00080 0.01806 11 4YY -0.00680 -0.00915 0.00053 0.00305 -0.00229 12 4ZZ -0.00690 -0.00923 0.00163 0.00232 -0.00240 13 4XY 0.00167 0.00045 -0.00430 0.00187 0.00178 14 4XZ 0.00042 -0.00134 -0.00196 -0.00415 0.00045 15 4YZ 0.00003 0.00002 -0.00004 0.00005 0.00003 16 2 H 1S 0.02342 0.10272 -0.03091 -0.02162 -0.07939 17 2S 0.00347 0.02347 -0.01105 -0.00292 -0.03233 18 3PX 0.00211 0.00413 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0.00000 126 127 128 129 130 126 3S 0.64205 127 3PX 0.00000 0.18057 128 3PY 0.00000 0.00000 0.18058 129 3PZ 0.00000 0.00000 0.00000 0.18058 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00162 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00013 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00015 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 0.00146 132 4ZZ -0.00009 0.00151 133 4XY 0.00000 0.00000 0.00110 134 4XZ 0.00000 0.00000 0.00000 0.00103 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00124 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69481 3 2PX 0.56004 4 2PY 0.76489 5 2PZ 0.76597 6 3S 0.60778 7 3PX 0.11028 8 3PY 0.34944 9 3PZ 0.35073 10 4XX -0.00099 11 4YY -0.00914 12 4ZZ -0.00849 13 4XY 0.00629 14 4XZ 0.00491 15 4YZ 0.00703 16 2 H 1S 0.52578 17 2S 0.28075 18 3PX 0.00270 19 3PY 0.00686 20 3PZ 0.00230 21 3 H 1S 0.52578 22 2S 0.28075 23 3PX 0.00210 24 3PY 0.00381 25 3PZ 0.00595 26 4 H 1S 0.52576 27 2S 0.28075 28 3PX 0.00225 29 3PY 0.00357 30 3PZ 0.00604 31 5 C 1S 1.99207 32 2S 0.69481 33 2PX 0.73244 34 2PY 0.59261 35 2PZ 0.76584 36 3S 0.60779 37 3PX 0.31157 38 3PY 0.14830 39 3PZ 0.35057 40 4XX -0.00675 41 4YY -0.00471 42 4ZZ -0.00849 43 4XY 0.00761 44 4XZ 0.00317 45 4YZ 0.00877 46 6 C 1S 1.99207 47 2S 0.69481 48 2PX 0.74977 49 2PY 0.71086 50 2PZ 0.63027 51 3S 0.60779 52 3PX 0.33178 53 3PY 0.28638 54 3PZ 0.19228 55 4XX -0.00694 56 4YY -0.00851 57 4ZZ -0.00562 58 4XY 0.00508 59 4XZ 0.00488 60 4YZ 0.01071 61 7 H 1S 0.52578 62 2S 0.28075 63 3PX 0.00812 64 3PY 0.00145 65 3PZ 0.00229 66 8 H 1S 0.52576 67 2S 0.28075 68 3PX 0.00254 69 3PY 0.00324 70 3PZ 0.00608 71 9 H 1S 0.52578 72 2S 0.28074 73 3PX 0.00245 74 3PY 0.00351 75 3PZ 0.00591 76 10 H 1S 0.52576 77 2S 0.28075 78 3PX 0.00266 79 3PY 0.00301 80 3PZ 0.00619 81 11 H 1S 0.52578 82 2S 0.28074 83 3PX 0.00806 84 3PY 0.00211 85 3PZ 0.00169 86 12 H 1S 0.52578 87 2S 0.28075 88 3PX 0.00299 89 3PY 0.00723 90 3PZ 0.00164 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.74557 94 2PY 0.71947 95 2PZ 0.62578 96 3S 0.60784 97 3PX 0.32690 98 3PY 0.29644 99 3PZ 0.18707 100 4XX -0.00690 101 4YY -0.00865 102 4ZZ -0.00546 103 4XY 0.00504 104 4XZ 0.00513 105 4YZ 0.01043 106 14 H 1S 0.52577 107 2S 0.28075 108 3PX 0.00254 109 3PY 0.00328 110 3PZ 0.00605 111 15 H 1S 0.52577 112 2S 0.28076 113 3PX 0.00295 114 3PY 0.00723 115 3PZ 0.00168 116 16 H 1S 0.52577 117 2S 0.28076 118 3PX 0.00808 119 3PY 0.00215 120 3PZ 0.00163 121 17 N 1S 1.99176 122 2S 0.77962 123 2PX 0.82472 124 2PY 0.82473 125 2PZ 0.82473 126 3S 0.88666 127 3PX 0.41424 128 3PY 0.41424 129 3PZ 0.41424 130 4XX -0.00213 131 4YY -0.00318 132 4ZZ -0.00285 133 4XY 0.00981 134 4XZ 0.00915 135 4YZ 0.01125 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928694 0.390126 0.390127 0.390119 -0.045922 -0.045924 2 H 0.390126 0.499912 -0.023030 -0.023039 0.003863 -0.002994 3 H 0.390127 -0.023030 0.499908 -0.023033 -0.002992 0.003863 4 H 0.390119 -0.023039 -0.023033 0.499889 -0.002989 -0.002985 5 C -0.045922 0.003863 -0.002992 -0.002989 4.928708 -0.045925 6 C -0.045924 -0.002994 0.003863 -0.002985 -0.045925 4.928707 7 H 0.003863 -0.000193 0.000011 0.000010 0.390127 -0.002988 8 H -0.002985 0.000010 -0.000390 0.003153 0.390118 -0.002993 9 H -0.002995 0.000010 0.003160 -0.000388 0.390126 0.003864 10 H -0.002991 -0.000388 0.000010 0.003154 -0.002988 0.390118 11 H 0.003864 0.000010 -0.000193 0.000011 -0.002992 0.390127 12 H -0.002990 0.003158 0.000011 -0.000390 0.003864 0.390127 13 C -0.045934 -0.002989 -0.002997 0.003863 -0.045938 -0.045938 14 H -0.002990 -0.000391 0.003160 0.000011 -0.002991 0.003864 15 H -0.002993 0.003157 -0.000388 0.000010 0.003864 -0.002990 16 H 0.003864 0.000011 0.000010 -0.000192 -0.002993 -0.002994 17 N 0.240678 -0.028848 -0.028848 -0.028837 0.240678 0.240676 7 8 9 10 11 12 1 C 0.003863 -0.002985 -0.002995 -0.002991 0.003864 -0.002990 2 H -0.000193 0.000010 0.000010 -0.000388 0.000010 0.003158 3 H 0.000011 -0.000390 0.003160 0.000010 -0.000193 0.000011 4 H 0.000010 0.003153 -0.000388 0.003154 0.000011 -0.000390 5 C 0.390127 0.390118 0.390126 -0.002988 -0.002992 0.003864 6 C -0.002988 -0.002993 0.003864 0.390118 0.390127 0.390127 7 H 0.499904 -0.023031 -0.023031 -0.000390 0.003156 0.000010 8 H -0.023031 0.499889 -0.023039 0.003157 -0.000388 0.000010 9 H -0.023031 -0.023039 0.499914 0.000011 0.000010 -0.000193 10 H -0.000390 0.003157 0.000011 0.499889 -0.023039 -0.023031 11 H 0.003156 -0.000388 0.000010 -0.023039 0.499911 -0.023031 12 H 0.000010 0.000010 -0.000193 -0.023031 -0.023031 0.499907 13 C -0.002999 0.003863 -0.002988 0.003863 -0.002989 -0.002998 14 H -0.000388 0.000010 0.003155 -0.000192 0.000011 0.000010 15 H 0.000011 -0.000192 0.000010 0.000011 -0.000391 0.003160 16 H 0.003162 0.000011 -0.000390 0.000010 0.003157 -0.000388 17 N -0.028848 -0.028837 -0.028850 -0.028836 -0.028850 -0.028850 13 14 15 16 17 1 C -0.045934 -0.002990 -0.002993 0.003864 0.240678 2 H -0.002989 -0.000391 0.003157 0.000011 -0.028848 3 H -0.002997 0.003160 -0.000388 0.000010 -0.028848 4 H 0.003863 0.000011 0.000010 -0.000192 -0.028837 5 C -0.045938 -0.002991 0.003864 -0.002993 0.240678 6 C -0.045938 0.003864 -0.002990 -0.002994 0.240676 7 H -0.002999 -0.000388 0.000011 0.003162 -0.028848 8 H 0.003863 0.000010 -0.000192 0.000011 -0.028837 9 H -0.002988 0.003155 0.000010 -0.000390 -0.028850 10 H 0.003863 -0.000192 0.000011 0.000010 -0.028836 11 H -0.002989 0.000011 -0.000391 0.003157 -0.028850 12 H -0.002998 0.000010 0.003160 -0.000388 -0.028850 13 C 4.928729 0.390122 0.390122 0.390121 0.240661 14 H 0.390122 0.499899 -0.023028 -0.023029 -0.028851 15 H 0.390122 -0.023028 0.499906 -0.023027 -0.028854 16 H 0.390121 -0.023029 -0.023027 0.499907 -0.028851 17 N 0.240661 -0.028851 -0.028854 -0.028851 6.780471 Mulliken charges: 1 1 C -0.195611 2 H 0.181614 3 H 0.181611 4 H 0.181635 5 C -0.195618 6 C -0.195615 7 H 0.181613 8 H 0.181634 9 H 0.181614 10 H 0.181632 11 H 0.181615 12 H 0.181612 13 C -0.195574 14 H 0.181618 15 H 0.181612 16 H 0.181611 17 N -0.397004 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349249 5 C 0.349243 6 C 0.349245 13 C 0.349267 17 N -0.397004 Electronic spatial extent (au): = 1531.0908 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9561 Y= 5.4869 Z= 10.0579 Tot= 12.9129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.4526 YY= -19.5710 ZZ= -4.7781 XY= -6.8041 XZ= -12.4719 YZ= 11.4899 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1854 YY= -5.3037 ZZ= 9.4891 XY= -6.8041 XZ= -12.4719 YZ= 11.4899 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 85.8470 YYY= -82.0595 ZZZ= -118.2476 XYY= 24.8758 XXY= -21.2534 XXZ= -38.6801 XZZ= 6.4311 YZZ= -4.6182 YYZ= -40.9054 XYZ= -14.2724 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -389.9744 YYYY= -370.1487 ZZZZ= -759.2248 XXXY= 99.5938 XXXZ= 180.1839 YYYX= 98.7609 YYYZ= -171.5958 ZZZX= 149.2460 ZZZY= -129.5990 XXYY= -125.3043 XXZZ= -183.0603 YYZZ= -173.8076 XXYZ= -44.6832 YYXZ= 52.2248 ZZXY= 10.4034 N-N= 2.130954905412D+02 E-N=-9.116516017935D+02 KE= 2.120123295100D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648781 21.960528 2 O -10.414356 15.884675 3 O -10.414344 15.884876 4 O -10.414343 15.884871 5 O -10.414327 15.881156 6 O -1.196477 1.779444 7 O -0.925576 1.425115 8 O -0.925575 1.425114 9 O -0.925555 1.425128 10 O -0.807446 1.477506 11 O -0.698977 1.209752 12 O -0.698974 1.209762 13 O -0.698940 1.209837 14 O -0.622484 1.005201 15 O -0.622483 1.005204 16 O -0.580363 1.123538 17 O -0.580350 1.123527 18 O -0.580349 1.123524 19 O -0.579361 1.322471 20 O -0.579357 1.322480 21 O -0.579322 1.322455 22 V -0.133035 1.097523 23 V -0.068603 1.894164 24 V -0.066637 1.236456 25 V -0.066635 1.236531 26 V -0.066624 1.237148 27 V -0.026304 1.423032 28 V -0.026302 1.423016 29 V -0.026295 1.422975 30 V -0.011610 0.925605 31 V -0.011607 0.925615 32 V -0.004284 1.250614 33 V -0.004259 1.251046 34 V -0.004259 1.251054 35 V 0.038869 1.082448 36 V 0.038869 1.082444 37 V 0.038879 1.082408 38 V 0.291654 1.860756 39 V 0.291675 1.860922 40 V 0.291676 1.860933 41 V 0.296793 1.612204 42 V 0.296794 1.612203 43 V 0.371331 2.562206 44 V 0.448387 1.799273 45 V 0.448390 1.799288 46 V 0.448397 1.799411 47 V 0.548234 2.690286 48 V 0.548280 2.690396 49 V 0.548282 2.690389 50 V 0.624732 2.183955 51 V 0.624774 2.184545 52 V 0.624781 2.184650 53 V 0.678523 2.039368 54 V 0.678527 2.039286 55 V 0.678531 2.038914 56 V 0.679670 2.465372 57 V 0.730011 2.008696 58 V 0.731150 2.542664 59 V 0.731153 2.542552 60 V 0.731157 2.542415 61 V 0.738252 2.409664 62 V 0.738255 2.409666 63 V 0.779152 2.515011 64 V 0.779153 2.515007 65 V 0.779168 2.514837 66 V 1.035871 2.366840 67 V 1.035874 2.366846 68 V 1.274971 2.475911 69 V 1.274980 2.475922 70 V 1.275103 2.476066 71 V 1.302880 2.559988 72 V 1.302893 2.559984 73 V 1.302894 2.559984 74 V 1.588240 3.270524 75 V 1.618839 3.118442 76 V 1.618864 3.118655 77 V 1.618871 3.118692 78 V 1.639096 2.948567 79 V 1.639106 2.948577 80 V 1.692747 3.372412 81 V 1.692899 3.372406 82 V 1.692903 3.372361 83 V 1.822168 2.892464 84 V 1.822226 2.892562 85 V 1.822231 2.892552 86 V 1.836563 2.834233 87 V 1.868488 3.234724 88 V 1.868554 3.234885 89 V 1.868559 3.234894 90 V 1.906016 3.699005 91 V 1.913091 3.202265 92 V 1.913096 3.202266 93 V 1.913201 3.202437 94 V 1.923574 3.138764 95 V 1.923579 3.138769 96 V 2.104950 3.465583 97 V 2.104958 3.465584 98 V 2.104976 3.465498 99 V 2.218266 3.347452 100 V 2.218270 3.347468 101 V 2.218277 3.347478 102 V 2.407299 3.679709 103 V 2.407309 3.679723 104 V 2.441391 3.627517 105 V 2.441397 3.627546 106 V 2.441403 3.627002 107 V 2.472249 3.568591 108 V 2.478214 3.769954 109 V 2.478363 3.769435 110 V 2.478366 3.769419 111 V 2.664023 3.788388 112 V 2.664030 3.788395 113 V 2.664078 3.788447 114 V 2.712684 4.020684 115 V 2.712690 4.020694 116 V 2.752710 4.201712 117 V 2.752770 4.201851 118 V 2.752781 4.201873 119 V 2.959849 4.909408 120 V 3.037612 4.951429 121 V 3.037615 4.951443 122 V 3.037641 4.951415 123 V 3.205169 5.056556 124 V 3.205172 5.056557 125 V 3.205228 5.056705 126 V 3.233234 5.098968 127 V 3.233287 5.099109 128 V 3.233290 5.099109 129 V 3.324455 5.147084 130 V 3.324460 5.147089 131 V 3.963287 10.541263 132 V 4.311339 10.095520 133 V 4.331745 10.115421 134 V 4.331750 10.115425 135 V 4.331753 10.115456 Total kinetic energy from orbitals= 2.120123295100D+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]+ optimization Storage needed: 55694 in NPA, 73609 in NBO ( 268433841 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29165 2 C 1 S Val( 2S) 1.11516 -0.47637 3 C 1 S Ryd( 3S) 0.00132 1.10844 4 C 1 S Ryd( 4S) 0.00001 4.13163 5 C 1 px Val( 2p) 0.78182 -0.26227 6 C 1 px Ryd( 3p) 0.00326 0.39843 7 C 1 py Val( 2p) 1.28489 -0.30129 8 C 1 py Ryd( 3p) 0.00307 0.52404 9 C 1 pz Val( 2p) 1.28757 -0.30151 10 C 1 pz Ryd( 3p) 0.00307 0.52474 11 C 1 dxy Ryd( 3d) 0.00048 2.03554 12 C 1 dxz Ryd( 3d) 0.00036 1.96943 13 C 1 dyz Ryd( 3d) 0.00075 2.21949 14 C 1 dx2y2 Ryd( 3d) 0.00126 2.10799 15 C 1 dz2 Ryd( 3d) 0.00091 2.17131 16 H 2 S Val( 1S) 0.72995 -0.09193 17 H 2 S Ryd( 2S) 0.00050 0.47458 18 H 2 px Ryd( 2p) 0.00014 2.21105 19 H 2 py Ryd( 2p) 0.00030 2.72051 20 H 2 pz Ryd( 2p) 0.00006 2.17098 21 H 3 S Val( 1S) 0.72995 -0.09193 22 H 3 S Ryd( 2S) 0.00050 0.47459 23 H 3 px Ryd( 2p) 0.00010 2.15201 24 H 3 py Ryd( 2p) 0.00014 2.34717 25 H 3 pz Ryd( 2p) 0.00026 2.60338 26 H 4 S Val( 1S) 0.72992 -0.09193 27 H 4 S Ryd( 2S) 0.00050 0.47454 28 H 4 px Ryd( 2p) 0.00011 2.16656 29 H 4 py Ryd( 2p) 0.00013 2.31904 30 H 4 pz Ryd( 2p) 0.00026 2.61689 31 C 5 S Cor( 1S) 1.99947 -10.29165 32 C 5 S Val( 2S) 1.11517 -0.47638 33 C 5 S Ryd( 3S) 0.00132 1.10846 34 C 5 S Ryd( 4S) 0.00001 4.13162 35 C 5 px Val( 2p) 1.20522 -0.29512 36 C 5 px Ryd( 3p) 0.00310 0.50415 37 C 5 py Val( 2p) 0.86182 -0.26848 38 C 5 py Ryd( 3p) 0.00323 0.41842 39 C 5 pz Val( 2p) 1.28724 -0.30148 40 C 5 pz Ryd( 3p) 0.00307 0.52465 41 C 5 dxy Ryd( 3d) 0.00073 1.96788 42 C 5 dxz Ryd( 3d) 0.00039 1.99473 43 C 5 dyz Ryd( 3d) 0.00072 2.19379 44 C 5 dx2y2 Ryd( 3d) 0.00101 2.17591 45 C 5 dz2 Ryd( 3d) 0.00091 2.17146 46 C 6 S Cor( 1S) 1.99947 -10.29164 47 C 6 S Val( 2S) 1.11516 -0.47637 48 C 6 S Ryd( 3S) 0.00132 1.10846 49 C 6 S Ryd( 4S) 0.00001 4.13162 50 C 6 px Val( 2p) 1.24776 -0.29841 51 C 6 px Ryd( 3p) 0.00308 0.51476 52 C 6 py Val( 2p) 1.15221 -0.29101 53 C 6 py Ryd( 3p) 0.00312 0.49092 54 C 6 pz Val( 2p) 0.95431 -0.27565 55 C 6 pz Ryd( 3p) 0.00319 0.44154 56 C 6 dxy Ryd( 3d) 0.00054 2.04784 57 C 6 dxz Ryd( 3d) 0.00047 1.95041 58 C 6 dyz Ryd( 3d) 0.00106 2.10092 59 C 6 dx2y2 Ryd( 3d) 0.00083 2.25028 60 C 6 dz2 Ryd( 3d) 0.00087 2.15434 61 H 7 S Val( 1S) 0.72995 -0.09193 62 H 7 S Ryd( 2S) 0.00050 0.47459 63 H 7 px Ryd( 2p) 0.00040 2.82673 64 H 7 py Ryd( 2p) 0.00005 2.10535 65 H 7 pz Ryd( 2p) 0.00006 2.17045 66 H 8 S Val( 1S) 0.72992 -0.09194 67 H 8 S Ryd( 2S) 0.00050 0.47455 68 H 8 px Ryd( 2p) 0.00007 2.21857 69 H 8 py Ryd( 2p) 0.00016 2.26603 70 H 8 pz Ryd( 2p) 0.00026 2.61788 71 H 9 S Val( 1S) 0.72995 -0.09193 72 H 9 S Ryd( 2S) 0.00050 0.47458 73 H 9 px Ryd( 2p) 0.00007 2.20571 74 H 9 py Ryd( 2p) 0.00018 2.29454 75 H 9 pz Ryd( 2p) 0.00025 2.60231 76 H 10 S Val( 1S) 0.72993 -0.09194 77 H 10 S Ryd( 2S) 0.00050 0.47456 78 H 10 px Ryd( 2p) 0.00008 2.22624 79 H 10 py Ryd( 2p) 0.00010 2.28982 80 H 10 pz Ryd( 2p) 0.00032 2.58643 81 H 11 S Val( 1S) 0.72995 -0.09192 82 H 11 S Ryd( 2S) 0.00050 0.47457 83 H 11 px Ryd( 2p) 0.00039 2.82948 84 H 11 py Ryd( 2p) 0.00006 2.15416 85 H 11 pz Ryd( 2p) 0.00005 2.11892 86 H 12 S Val( 1S) 0.72995 -0.09193 87 H 12 S Ryd( 2S) 0.00050 0.47459 88 H 12 px Ryd( 2p) 0.00009 2.26776 89 H 12 py Ryd( 2p) 0.00036 2.71664 90 H 12 pz Ryd( 2p) 0.00005 2.11815 91 C 13 S Cor( 1S) 1.99947 -10.29166 92 C 13 S Val( 2S) 1.11522 -0.47641 93 C 13 S Ryd( 3S) 0.00132 1.10858 94 C 13 S Ryd( 4S) 0.00001 4.13155 95 C 13 px Val( 2p) 1.23748 -0.29763 96 C 13 px Ryd( 3p) 0.00309 0.51223 97 C 13 py Val( 2p) 1.17339 -0.29266 98 C 13 py Ryd( 3p) 0.00311 0.49624 99 C 13 pz Val( 2p) 0.94332 -0.27482 100 C 13 pz Ryd( 3p) 0.00320 0.43881 101 C 13 dxy Ryd( 3d) 0.00054 2.04712 102 C 13 dxz Ryd( 3d) 0.00050 1.94170 103 C 13 dyz Ryd( 3d) 0.00101 2.11266 104 C 13 dx2y2 Ryd( 3d) 0.00083 2.25422 105 C 13 dz2 Ryd( 3d) 0.00089 2.14795 106 H 14 S Val( 1S) 0.72994 -0.09195 107 H 14 S Ryd( 2S) 0.00050 0.47458 108 H 14 px Ryd( 2p) 0.00007 2.21177 109 H 14 py Ryd( 2p) 0.00011 2.32022 110 H 14 pz Ryd( 2p) 0.00032 2.57041 111 H 15 S Val( 1S) 0.72995 -0.09196 112 H 15 S Ryd( 2S) 0.00050 0.47460 113 H 15 px Ryd( 2p) 0.00009 2.26513 114 H 15 py Ryd( 2p) 0.00035 2.71937 115 H 15 pz Ryd( 2p) 0.00006 2.11791 116 H 16 S Val( 1S) 0.72995 -0.09196 117 H 16 S Ryd( 2S) 0.00050 0.47462 118 H 16 px Ryd( 2p) 0.00039 2.82900 119 H 16 py Ryd( 2p) 0.00006 2.15710 120 H 16 pz Ryd( 2p) 0.00005 2.11629 121 N 17 S Cor( 1S) 1.99950 -14.47971 122 N 17 S Val( 2S) 1.25376 -0.81908 123 N 17 S Ryd( 3S) 0.00062 1.57283 124 N 17 S Ryd( 4S) 0.00000 3.84428 125 N 17 px Val( 2p) 1.34530 -0.49709 126 N 17 px Ryd( 3p) 0.00024 0.77521 127 N 17 py Val( 2p) 1.34530 -0.49709 128 N 17 py Ryd( 3p) 0.00024 0.77520 129 N 17 pz Val( 2p) 1.34530 -0.49708 130 N 17 pz Ryd( 3p) 0.00024 0.77520 131 N 17 dxy Ryd( 3d) 0.00085 1.89060 132 N 17 dxz Ryd( 3d) 0.00079 1.82737 133 N 17 dyz Ryd( 3d) 0.00096 2.02840 134 N 17 dx2y2 Ryd( 3d) 0.00100 2.07046 135 N 17 dz2 Ryd( 3d) 0.00097 2.03305 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48341 1.99947 4.46945 0.01450 6.48341 H 2 0.26905 0.00000 0.72995 0.00100 0.73095 H 3 0.26904 0.00000 0.72995 0.00100 0.73096 H 4 0.26908 0.00000 0.72992 0.00100 0.73092 C 5 -0.48341 1.99947 4.46945 0.01450 6.48341 C 6 -0.48341 1.99947 4.46945 0.01450 6.48341 H 7 0.26905 0.00000 0.72995 0.00100 0.73095 H 8 0.26907 0.00000 0.72992 0.00100 0.73093 H 9 0.26905 0.00000 0.72995 0.00100 0.73095 H 10 0.26907 0.00000 0.72993 0.00100 0.73093 H 11 0.26905 0.00000 0.72995 0.00100 0.73095 H 12 0.26905 0.00000 0.72995 0.00100 0.73095 C 13 -0.48336 1.99947 4.46940 0.01450 6.48336 H 14 0.26905 0.00000 0.72994 0.00100 0.73095 H 15 0.26905 0.00000 0.72995 0.00100 0.73095 H 16 0.26905 0.00000 0.72995 0.00100 0.73095 N 17 -0.29506 1.99950 5.28965 0.00591 7.29506 ======================================================================= * Total * 1.00000 9.99736 31.92670 0.07594 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92670 ( 99.7709% of 32) Natural Minimal Basis 41.92406 ( 99.8192% of 42) Natural Rydberg Basis 0.07594 ( 0.1808% 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) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) 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 41.82959 0.17041 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83224 ( 99.476% of 32) ================== ============================ Total Lewis 41.82959 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12718 ( 0.303% of 42) Rydberg non-Lewis 0.04323 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17041 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) 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 -0.3218 -0.0210 0.7939 -0.0161 -0.0276 0.0000 -0.0109 0.0003 -0.0012 -0.0168 -0.0110 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0125 -0.0193 0.0008 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 -0.2159 -0.0228 -0.4449 0.0059 -0.7000 0.0119 0.0032 0.0053 0.0172 -0.0054 0.0127 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0099 0.0114 0.0174 3. (1.99118) 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 -0.2455 -0.0223 -0.4079 0.0052 0.7127 -0.0131 0.0036 -0.0066 -0.0161 -0.0043 0.0138 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0106 0.0104 -0.0176 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.8857 -0.0376 -0.0666 -0.0028 -0.0168 -0.0007 -0.0053 -0.0013 -0.0001 -0.0347 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 0.8632 -0.0001 0.0650 0.0000 0.0163 0.0000 -0.0023 -0.0006 0.0000 -0.0152 0.0089 5. (1.99118) 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 0.8523 -0.0043 0.0894 -0.0261 0.0154 0.0006 0.0079 0.0006 0.0001 0.0184 -0.0110 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0230 0.0019 -0.0005 6. (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 -0.2827 0.0158 -0.3859 -0.0176 0.7112 -0.0117 0.0059 -0.0126 -0.0124 0.0004 0.0134 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0052 0.0137 -0.0178 7. (1.99118) BD ( 1) C 5 - H 9 ( 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 -0.2533 0.0153 -0.4221 -0.0170 -0.7016 0.0133 0.0059 0.0113 0.0138 -0.0008 0.0131 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0044 0.0146 0.0172 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.3577 0.0152 -0.8127 -0.0345 0.0282 0.0012 0.0259 -0.0009 0.0020 0.0237 0.0202 ( 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 -0.3486 0.0001 0.7921 -0.0001 -0.0276 0.0000 0.0114 -0.0004 0.0009 0.0104 0.0089 9. (1.99118) BD ( 1) C 6 - H 10 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2789 0.0124 -0.4242 0.0213 0.6905 0.0094 0.0078 -0.0108 -0.0168 -0.0035 0.0074 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0056 0.0082 -0.0208 10. (1.99118) BD ( 1) C 6 - H 11 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.8555 -0.0076 0.0516 0.0129 -0.0057 0.0217 0.0003 -0.0036 -0.0004 0.0196 -0.0113 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0225 -0.0036 -0.0035 11. (1.99118) BD ( 1) C 6 - H 12 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.3564 0.0138 0.7779 0.0000 -0.0490 0.0225 -0.0158 0.0022 -0.0052 -0.0111 -0.0110 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0076 -0.0216 -0.0025 12. (1.98452) BD ( 1) C 6 - N 17 ( 33.65%) 0.5801* C 6 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.2490 -0.0106 -0.4584 -0.0195 -0.7190 -0.0305 0.0102 0.0160 0.0294 -0.0066 0.0196 ( 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 0.2426 0.0000 0.4467 -0.0001 0.7009 -0.0001 0.0045 0.0070 0.0129 -0.0029 0.0086 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 -0.2517 0.0129 -0.4588 0.0208 -0.6788 -0.0100 0.0076 0.0098 0.0175 -0.0047 0.0066 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0048 0.0092 0.0206 14. (1.99118) 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 -0.3562 0.0147 0.7795 -0.0011 -0.0052 -0.0219 -0.0160 -0.0011 0.0030 -0.0113 -0.0114 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0074 -0.0215 0.0039 15. (1.99118) BD ( 1) C 13 - H 16 ( 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 0.8547 -0.0067 0.0515 0.0118 0.0379 -0.0227 0.0005 0.0051 0.0005 0.0194 -0.0111 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0226 -0.0034 0.0028 16. (1.98451) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.2792 -0.0119 -0.4211 -0.0179 0.7308 0.0310 0.0105 -0.0182 -0.0274 -0.0044 0.0209 ( 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 0.2721 0.0000 0.4104 -0.0001 -0.7122 0.0001 0.0046 -0.0080 -0.0120 -0.0019 0.0092 17. (1.99946) CR ( 1) C 1 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 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 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 0.0001 0.0000 -0.0002 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( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0016 -0.0712 0.0218 0.9464 0.0000 -0.0006 0.3048 -0.0028 0.0127 -0.0018 0.0758 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0180 0.0000 -0.0008 0.0219 0.9489 -0.0028 0.2943 0.1100 -0.0090 0.0037 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0436 -0.6056 0.0033 -0.0455 0.0008 -0.0115 0.0171 0.0044 0.0004 0.1126 -0.0657 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 -0.0337 0.7745 -0.0025 0.0583 -0.0006 0.0147 0.0211 0.0054 0.0004 0.1394 -0.0814 26. (0.00001) RY*( 5) C 1 s( 0.08%)p99.99( 9.37%)d99.99( 90.55%) 27. (0.00001) RY*( 6) C 1 s( 0.01%)p 1.00( 8.78%)d10.39( 91.22%) 28. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 1.17%)d84.24( 98.83%) 29. (0.00002) RY*( 8) C 1 s( 4.20%)p 0.06( 0.25%)d22.75( 95.55%) 30. (0.00001) RY*( 9) C 1 s( 1.35%)p 0.46( 0.63%)d72.35( 98.02%) 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 -0.0251 0.0388 -0.0014 33. (0.00006) 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 -0.0198 -0.0229 -0.0349 37. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00006) 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 -0.0214 -0.0209 0.0353 41. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00006) 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 0.0000 0.0000 0.0200 0.8686 0.0088 0.3824 0.0000 0.0007 0.1713 -0.0121 -0.0019 -0.2521 0.0760 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0128 0.0006 0.0273 0.0219 0.9486 -0.0062 -0.0409 0.3112 -0.0091 -0.0147 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0176 0.2446 0.0400 -0.5556 -0.0014 0.0193 -0.0839 0.0029 -0.0067 -0.0769 -0.0656 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0136 -0.3128 -0.0309 0.7107 0.0011 -0.0247 -0.1039 0.0037 -0.0082 -0.0952 -0.0812 48. (0.00002) RY*( 5) C 5 s( 2.26%)p 1.46( 3.29%)d41.82( 94.45%) 49. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 0.19%)d99.99( 99.80%) 50. (0.00001) RY*( 7) C 5 s( 0.01%)p99.99( 9.74%)d99.99( 90.25%) 51. (0.00001) RY*( 8) C 5 s( 2.05%)p 3.05( 6.27%)d44.66( 91.68%) 52. (0.00001) RY*( 9) C 5 s( 1.32%)p 0.54( 0.70%)d74.48( 97.98%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00304) RY*( 1) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0206 0.8958 0.0001 0.0051 -0.0072 -0.3135 -0.1338 -0.1833 0.0070 -0.1496 0.1578 55. (0.00304) RY*( 2) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0038 -0.1659 0.0187 0.8129 -0.0106 -0.4608 0.0258 0.0382 -0.1435 0.1603 0.2246 56. (0.00145) RY*( 3) C 6 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0123 0.1703 -0.0226 0.3134 -0.0354 0.4916 0.0329 0.0517 0.0952 -0.0214 0.0635 57. (0.00027) RY*( 4) C 6 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0095 -0.2177 0.0175 -0.4009 0.0274 -0.6288 0.0407 0.0640 0.1179 -0.0265 0.0787 58. (0.00001) RY*( 5) C 6 s( 0.34%)p 6.06( 2.07%)d99.99( 97.59%) 59. (0.00001) RY*( 6) C 6 s( 0.81%)p 4.52( 3.64%)d99.99( 95.55%) 60. (0.00002) RY*( 7) C 6 s( 2.87%)p 0.86( 2.47%)d32.98( 94.66%) 61. (0.00001) RY*( 8) C 6 s( 0.13%)p35.80( 4.69%)d99.99( 95.18%) 62. (0.00001) RY*( 9) C 6 s( 1.49%)p 4.90( 7.32%)d61.09( 91.19%) 63. (0.00000) RY*(10) C 6 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 64. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0460 -0.0039 0.0011 65. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0104 -0.0276 0.0356 69. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00050) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0090 -0.0294 -0.0345 73. (0.00005) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0112 -0.0164 0.0417 77. (0.00005) 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 0.0451 0.0072 0.0072 81. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) 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 -0.0152 0.0433 0.0049 85. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) 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 0.0184 0.8003 -0.0118 -0.5100 0.0003 0.0119 -0.1071 0.1637 -0.1127 -0.2188 0.0019 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 0.0095 0.4139 0.0153 0.6620 0.0124 0.5395 -0.0653 0.0710 0.1297 0.0206 0.2689 90. (0.00145) RY*( 3) C 13 s( 61.20%)p 0.61( 37.07%)d 0.03( 1.73%) 0.0000 -0.0061 0.7823 0.0070 -0.0137 0.1908 -0.0207 0.2878 0.0360 -0.4995 0.0339 -0.0589 -0.0889 -0.0143 0.0677 91. (0.00027) RY*( 4) C 13 s( 36.86%)p 1.64( 60.49%)d 0.07( 2.65%) 0.0000 0.0160 0.5761 0.1909 0.0106 -0.2442 0.0160 -0.3683 -0.0278 0.6391 0.0420 -0.0729 -0.1100 -0.0178 0.0839 92. (0.00001) RY*( 5) C 13 s( 0.38%)p 4.48( 1.69%)d99.99( 97.93%) 93. (0.00001) RY*( 6) C 13 s( 1.08%)p 3.14( 3.38%)d88.71( 95.54%) 94. (0.00001) RY*( 7) C 13 s( 2.46%)p 1.40( 3.45%)d38.28( 94.09%) 95. (0.00001) RY*( 8) C 13 s( 0.06%)p75.28( 4.63%)d99.99( 95.31%) 96. (0.00001) RY*( 9) C 13 s( 1.67%)p 4.23( 7.05%)d54.75( 91.28%) 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 -0.0097 -0.0185 -0.0412 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 -0.0149 0.0431 -0.0076 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 0.0454 0.0068 -0.0055 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 0.0002 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 -0.7644 0.0101 0.0165 0.4070 0.4997 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0329 0.8559 -0.5132 -0.0047 0.0539 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 0.0000 0.0002 0.0000 0.0003 0.0000 -0.0003 0.0004 -0.0007 -0.0009 -0.0002 0.0004 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.73%)d16.46( 94.27%) 0.0000 0.0000 0.0011 0.0001 0.0008 0.0091 -0.0010 -0.0112 -0.0200 -0.2380 0.0125 0.4992 0.8325 -0.0101 -0.0102 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.69%)d16.59( 94.31%) 0.0000 0.0000 0.0000 0.0000 0.0171 0.2028 -0.0104 -0.1231 0.0012 0.0136 0.4583 -0.0081 0.0085 0.8561 0.0037 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.71%)d16.51( 94.29%) 0.0000 0.0000 0.0005 0.0001 0.0104 0.1237 0.0171 0.2033 -0.0004 -0.0059 -0.4252 0.0513 -0.0321 0.2321 -0.8394 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.31%)d 0.06( 5.69%) 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0018 0.0000 0.0030 -0.0048 0.9711 -0.0055 0.1228 0.2038 -0.0125 -0.0074 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.35%)d 0.06( 5.65%) 0.0000 0.0000 0.0003 0.0000 0.0047 -0.9713 0.0000 -0.0066 0.0000 -0.0020 0.0406 0.0096 0.0048 0.2078 -0.1074 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.34%)d 0.06( 5.66%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0066 0.0048 -0.9712 0.0000 0.0028 -0.1477 0.0063 -0.0168 -0.0612 -0.1753 119. (0.00000) RY*(10) N 17 s(100.00%) 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 0.3218 0.0210 -0.7939 0.0161 0.0276 0.0000 0.0109 -0.0003 0.0012 0.0168 0.0110 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0125 0.0193 -0.0008 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 0.2159 0.0228 0.4449 -0.0059 0.7000 -0.0119 -0.0032 -0.0053 -0.0172 0.0054 -0.0127 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0099 -0.0114 -0.0174 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 0.2455 0.0223 0.4079 -0.0052 -0.7127 0.0131 -0.0036 0.0066 0.0161 0.0043 -0.0138 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0106 -0.0104 0.0176 123. (0.01804) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.8857 -0.0376 -0.0666 -0.0028 -0.0168 -0.0007 -0.0053 -0.0013 -0.0001 -0.0347 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 0.8632 -0.0001 0.0650 0.0000 0.0163 0.0000 -0.0023 -0.0006 0.0000 -0.0152 0.0089 124. (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 -0.8523 0.0043 -0.0894 0.0261 -0.0154 -0.0006 -0.0079 -0.0006 -0.0001 -0.0184 0.0110 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0230 -0.0019 0.0005 125. (0.00459) 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 0.2827 -0.0158 0.3859 0.0176 -0.7112 0.0117 -0.0059 0.0126 0.0124 -0.0004 -0.0134 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0052 -0.0137 0.0178 126. (0.00459) BD*( 1) C 5 - H 9 ( 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 0.2533 -0.0153 0.4221 0.0170 0.7016 -0.0133 -0.0059 -0.0113 -0.0138 0.0008 -0.0131 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0044 -0.0146 -0.0172 127. (0.01804) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.3577 0.0152 -0.8127 -0.0345 0.0282 0.0012 0.0259 -0.0009 0.0020 0.0237 0.0202 ( 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 -0.3486 0.0001 0.7921 -0.0001 -0.0276 0.0000 0.0114 -0.0004 0.0009 0.0104 0.0089 128. (0.00459) BD*( 1) C 6 - H 10 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2789 -0.0124 0.4242 -0.0213 -0.6905 -0.0094 -0.0078 0.0108 0.0168 0.0035 -0.0074 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0056 -0.0082 0.0208 129. (0.00459) BD*( 1) C 6 - H 11 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.8555 0.0076 -0.0516 -0.0129 0.0057 -0.0217 -0.0003 0.0036 0.0004 -0.0196 0.0113 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0225 0.0036 0.0035 130. (0.00459) BD*( 1) C 6 - H 12 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.3564 -0.0138 -0.7779 0.0000 0.0490 -0.0225 0.0158 -0.0022 0.0052 0.0111 0.0110 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0076 0.0216 0.0025 131. (0.01804) BD*( 1) C 6 - N 17 ( 66.35%) 0.8145* C 6 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.2490 -0.0106 -0.4584 -0.0195 -0.7190 -0.0305 0.0102 0.0160 0.0294 -0.0066 0.0196 ( 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 0.2426 0.0000 0.4467 -0.0001 0.7009 -0.0001 0.0045 0.0070 0.0129 -0.0029 0.0086 132. (0.00459) 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 0.2517 -0.0129 0.4588 -0.0208 0.6788 0.0100 -0.0076 -0.0098 -0.0175 0.0047 -0.0066 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0048 -0.0092 -0.0206 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 0.3562 -0.0147 -0.7795 0.0011 0.0052 0.0219 0.0160 0.0011 -0.0030 0.0113 0.0114 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0074 0.0215 -0.0039 134. (0.00459) BD*( 1) C 13 - H 16 ( 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 -0.8547 0.0067 -0.0515 -0.0118 -0.0379 0.0227 -0.0005 -0.0051 -0.0005 -0.0194 0.0111 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0226 0.0034 -0.0028 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.2792 -0.0119 -0.4211 -0.0179 0.7308 0.0310 0.0105 -0.0182 -0.0274 -0.0044 0.0209 ( 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 0.2721 0.0000 0.4104 -0.0001 -0.7122 0.0001 0.0046 -0.0080 -0.0120 -0.0019 0.0092 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 2.63 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 6 - 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 / 44. RY*( 1) C 5 1.28 1.60 0.041 4. BD ( 1) C 1 - N 17 / 54. RY*( 1) C 6 1.26 1.60 0.040 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.92 1.60 0.034 4. BD ( 1) C 1 - N 17 /124. 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 /129. BD*( 1) C 6 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 6 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /134. BD*( 1) C 13 - H 16 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 7 /123. BD*( 1) C 1 - N 17 2.63 0.77 0.040 6. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 9 /131. BD*( 1) C 6 - N 17 2.63 0.77 0.040 8. BD ( 1) C 5 - N 17 / 22. RY*( 1) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 55. RY*( 2) C 6 1.09 1.60 0.037 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 1.00 1.60 0.036 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 /130. BD*( 1) C 6 - H 12 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 6 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /133. BD*( 1) C 13 - H 15 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 6 - H 10 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 10. BD ( 1) C 6 - H 11 /123. BD*( 1) C 1 - N 17 2.63 0.77 0.040 11. BD ( 1) C 6 - H 12 /127. BD*( 1) C 5 - N 17 2.63 0.77 0.040 12. BD ( 1) C 6 - N 17 / 23. RY*( 2) C 1 0.93 1.60 0.035 12. BD ( 1) C 6 - N 17 / 45. RY*( 2) C 5 0.97 1.60 0.035 12. BD ( 1) C 6 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.040 12. BD ( 1) C 6 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 12. BD ( 1) C 6 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 6 - N 17 /126. BD*( 1) C 5 - H 9 1.08 1.18 0.032 12. BD ( 1) C 6 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 6 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 12. BD ( 1) C 6 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 6 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 0.99 1.60 0.036 16. BD ( 1) C 13 - N 17 / 45. RY*( 2) C 5 0.95 1.60 0.035 16. BD ( 1) C 13 - N 17 / 55. RY*( 2) C 6 0.81 1.60 0.032 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 /125. 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 /128. BD*( 1) C 6 - H 10 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 6 - 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 /117. RY*( 8) N 17 0.88 11.08 0.088 18. CR ( 1) C 5 / 64. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 68. RY*( 1) H 8 0.53 10.76 0.067 18. CR ( 1) C 5 / 72. RY*( 1) H 9 0.53 10.76 0.067 18. CR ( 1) C 5 /118. RY*( 9) N 17 0.75 11.08 0.081 19. CR ( 1) C 6 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 6 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 6 / 84. RY*( 1) H 12 0.53 10.76 0.067 19. CR ( 1) C 6 /116. RY*( 7) N 17 0.58 11.08 0.072 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 /116. RY*( 7) N 17 0.60 11.08 0.073 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 / 56. RY*( 3) C 6 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 1.99118 -0.71142 127(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71142 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71140 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90692 44(v),54(v),129(v),124(v) 134(v),88(v),131(g),127(g) 135(g) 5. BD ( 1) C 5 - H 7 1.99118 -0.71142 123(v) 6. BD ( 1) C 5 - H 8 1.99118 -0.71140 135(v) 7. BD ( 1) C 5 - H 9 1.99118 -0.71142 131(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90691 22(v),55(v),120(v),130(v) 133(v),88(v),123(g),131(g) 135(g) 9. BD ( 1) C 6 - H 10 1.99118 -0.71140 135(v) 10. BD ( 1) C 6 - H 11 1.99118 -0.71142 123(v) 11. BD ( 1) C 6 - H 12 1.99118 -0.71142 127(v) 12. BD ( 1) C 6 - N 17 1.98452 -0.90691 89(v),126(v),121(v),132(v) 45(v),23(v),127(g),135(g) 123(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71143 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71143 127(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71142 123(v) 16. BD ( 1) C 13 - N 17 1.98451 -0.90685 122(v),125(v),128(v),23(v) 45(v),55(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29150 117(v),32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29150 118(v),64(v),68(v),72(v) 19. CR ( 1) C 6 1.99946 -10.29150 116(v),76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29152 116(v),98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47985 24(v),46(v),56(v),90(v) 22. RY*( 1) C 1 0.00304 0.69101 23. RY*( 2) C 1 0.00304 0.69107 24. RY*( 3) C 1 0.00145 0.91447 25. RY*( 4) C 1 0.00027 0.83232 26. RY*( 5) C 1 0.00001 1.89632 27. RY*( 6) C 1 0.00001 1.85247 28. RY*( 7) C 1 0.00001 2.16506 29. RY*( 8) C 1 0.00002 2.09594 30. RY*( 9) C 1 0.00001 2.13570 31. RY*( 10) C 1 0.00000 3.88475 32. RY*( 1) H 2 0.00050 0.46986 33. RY*( 2) H 2 0.00006 2.17029 34. RY*( 3) H 2 0.00005 2.15983 35. RY*( 4) H 2 0.00000 2.77211 36. RY*( 1) H 3 0.00050 0.46987 37. RY*( 2) H 3 0.00005 2.16075 38. RY*( 3) H 3 0.00006 2.16939 39. RY*( 4) H 3 0.00000 2.77210 40. RY*( 1) H 4 0.00050 0.46982 41. RY*( 2) H 4 0.00005 2.16045 42. RY*( 3) H 4 0.00006 2.16967 43. RY*( 4) H 4 0.00000 2.77206 44. RY*( 1) C 5 0.00304 0.69103 45. RY*( 2) C 5 0.00304 0.69107 46. RY*( 3) C 5 0.00145 0.91450 47. RY*( 4) C 5 0.00027 0.83229 48. RY*( 5) C 5 0.00002 1.93104 49. RY*( 6) C 5 0.00001 2.00145 50. RY*( 7) C 5 0.00001 2.01609 51. RY*( 8) C 5 0.00001 2.05820 52. RY*( 9) C 5 0.00001 2.13868 53. RY*( 10) C 5 0.00000 3.88477 54. RY*( 1) C 6 0.00304 0.69103 55. RY*( 2) C 6 0.00304 0.69108 56. RY*( 3) C 6 0.00145 0.91453 57. RY*( 4) C 6 0.00027 0.83227 58. RY*( 5) C 6 0.00001 2.01182 59. RY*( 6) C 6 0.00001 1.91468 60. RY*( 7) C 6 0.00002 2.05485 61. RY*( 8) C 6 0.00001 2.13997 62. RY*( 9) C 6 0.00001 2.02416 63. RY*( 10) C 6 0.00000 3.88477 64. RY*( 1) H 7 0.00050 0.46987 65. RY*( 2) H 7 0.00006 2.17028 66. RY*( 3) H 7 0.00005 2.15985 67. RY*( 4) H 7 0.00000 2.77210 68. RY*( 1) H 8 0.00050 0.46984 69. RY*( 2) H 8 0.00005 2.16637 70. RY*( 3) H 8 0.00005 2.16376 71. RY*( 4) H 8 0.00000 2.77205 72. RY*( 1) H 9 0.00050 0.46986 73. RY*( 2) H 9 0.00005 2.16666 74. RY*( 3) H 9 0.00005 2.16347 75. RY*( 4) H 9 0.00000 2.77211 76. RY*( 1) H 10 0.00050 0.46984 77. RY*( 2) H 10 0.00005 2.16742 78. RY*( 3) H 10 0.00005 2.16272 79. RY*( 4) H 10 0.00000 2.77204 80. RY*( 1) H 11 0.00050 0.46985 81. RY*( 2) H 11 0.00005 2.16730 82. RY*( 3) H 11 0.00005 2.16282 83. RY*( 4) H 11 0.00000 2.77213 84. RY*( 1) H 12 0.00050 0.46987 85. RY*( 2) H 12 0.00005 2.16763 86. RY*( 3) H 12 0.00005 2.16251 87. RY*( 4) H 12 0.00000 2.77209 88. RY*( 1) C 13 0.00304 0.69107 89. RY*( 2) C 13 0.00304 0.69110 90. RY*( 3) C 13 0.00145 0.91483 91. RY*( 4) C 13 0.00027 0.83191 92. RY*( 5) C 13 0.00001 2.02523 93. RY*( 6) C 13 0.00001 1.90886 94. RY*( 7) C 13 0.00001 2.05070 95. RY*( 8) C 13 0.00001 2.14412 96. RY*( 9) C 13 0.00001 2.01637 97. RY*( 10) C 13 0.00000 3.88491 98. RY*( 1) H 14 0.00050 0.46987 99. RY*( 2) H 14 0.00005 2.16762 100. RY*( 3) H 14 0.00005 2.16247 101. RY*( 4) H 14 0.00000 2.77200 102. RY*( 1) H 15 0.00050 0.46988 103. RY*( 2) H 15 0.00005 2.16746 104. RY*( 3) H 15 0.00005 2.16263 105. RY*( 4) H 15 0.00000 2.77199 106. RY*( 1) H 16 0.00050 0.46990 107. RY*( 2) H 16 0.00005 2.16778 108. RY*( 3) H 16 0.00005 2.16232 109. RY*( 4) H 16 0.00000 2.77198 110. RY*( 1) N 17 0.00070 1.71282 111. RY*( 2) N 17 0.00070 1.71282 112. RY*( 3) N 17 0.00062 1.57253 113. RY*( 4) N 17 0.00058 2.12461 114. RY*( 5) N 17 0.00058 2.12498 115. RY*( 6) N 17 0.00058 2.12476 116. RY*( 7) N 17 0.00022 0.78974 117. RY*( 8) N 17 0.00022 0.78943 118. RY*( 9) N 17 0.00022 0.78952 119. RY*( 10) N 17 0.00000 3.84428 120. BD*( 1) C 1 - H 2 0.00459 0.27782 121. BD*( 1) C 1 - H 3 0.00459 0.27783 122. BD*( 1) C 1 - H 4 0.00459 0.27779 123. BD*( 1) C 1 - N 17 0.01804 0.06161 124. BD*( 1) C 5 - H 7 0.00459 0.27782 125. BD*( 1) C 5 - H 8 0.00459 0.27778 126. BD*( 1) C 5 - H 9 0.00459 0.27783 127. BD*( 1) C 5 - N 17 0.01804 0.06160 128. BD*( 1) C 6 - H 10 0.00459 0.27778 129. BD*( 1) C 6 - H 11 0.00459 0.27784 130. BD*( 1) C 6 - H 12 0.00459 0.27783 131. BD*( 1) C 6 - N 17 0.01804 0.06161 132. BD*( 1) C 13 - H 14 0.00459 0.27778 133. BD*( 1) C 13 - H 15 0.00459 0.27778 134. BD*( 1) C 13 - H 16 0.00459 0.27777 135. BD*( 1) C 13 - N 17 0.01803 0.06154 ------------------------------- Total Lewis 41.82959 ( 99.5943%) Valence non-Lewis 0.12718 ( 0.3028%) Rydberg non-Lewis 0.04323 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-104|SP|RB3LYP|6-31G(d,p)|C4H12N1(1+)|TEW111 |19-Nov-2013|0||# rb3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connect ivity int=ultrafine scf=conver=9||[N(CH3)3]+ optimization||1,1|C,0,-2. 74492076,1.02912924,2.06551623|H,0,-3.17349018,2.03089303,2.03027207|H ,0,-3.0395911,0.46512234,1.18036021|H,0,-3.07717435,0.5120228,2.965919 36|C,0,-0.63234599,-0.23847885,2.14209714|C,0,-0.81703668,1.92111489,3 .3158126|H,0,0.45364791,-0.14547124,2.16226584|H,0,-0.98075405,-0.7464 0882,3.04162145|H,0,-0.94373548,-0.79203202,1.256064|H,0,-1.16338618,1 .39629185,4.20638847|H,0,0.27037311,1.99763747,3.32640218|H,0,-1.26135 166,2.91563045,3.2715523|C,0,-0.76576875,1.85770752,0.8524033|H,0,-1.0 770229,1.28813397,-0.02350247|H,0,-1.20916707,2.8533487,0.8279205|H,0, 0.3213945,1.93316098,0.88238057|N,0,-1.24006391,1.14231791,2.09403487| |Version=EM64W-G09RevD.01|HF=-214.1812735|RMSD=6.697e-010|Dipole=-0.00 00162,-0.0000414,0.0000429|Quadrupole=-3.1117092,-3.9432013,7.0549105, -5.0586796,-9.2725544,8.5424559|PG=C01 [X(C4H12N1)]||@ WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 14:09:36 2013.