Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3276. 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 14-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\djk111\Desktop\3rdyearlab\djjk_NCH3_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------- # 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=1,40=1/1,7; 99/5=1,9=1/99; -------------- [N(CH3)4]+ MOs -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.75568 -1.7085 0.04476 H -3.1084 -2.2247 0.93786 H -3.10772 -0.67671 0.04531 H -3.10843 -2.22376 -0.84887 C -0.74303 -3.13215 0.04461 H -1.11167 -3.63685 -0.84867 H 0.34709 -3.12084 0.04467 H -1.11176 -3.63704 0.93775 C -0.74324 -0.99725 1.27737 H 0.34691 -1.00255 1.2682 H -1.11209 0.02865 1.26742 H -1.11215 -1.51857 2.16091 C -0.74326 -0.99703 -1.18778 H -1.11203 0.0289 -1.17758 H 0.34688 -1.00241 -1.17867 H -1.11228 -1.51812 -2.0714 N -1.24614 -1.70886 0.04474 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755684 -1.708495 0.044760 2 1 0 -3.108403 -2.224696 0.937863 3 1 0 -3.107720 -0.676711 0.045306 4 1 0 -3.108429 -2.223763 -0.848871 5 6 0 -0.743033 -3.132146 0.044613 6 1 0 -1.111668 -3.636846 -0.848668 7 1 0 0.347086 -3.120838 0.044667 8 1 0 -1.111756 -3.637037 0.937751 9 6 0 -0.743235 -0.997251 1.277375 10 1 0 0.346912 -1.002551 1.268197 11 1 0 -1.112085 0.028648 1.267425 12 1 0 -1.112151 -1.518566 2.160913 13 6 0 -0.743263 -0.997027 -1.187775 14 1 0 -1.112031 0.028898 -1.177583 15 1 0 0.346884 -1.002413 -1.178674 16 1 0 -1.112280 -1.518124 -2.071401 17 7 0 -1.246139 -1.708858 0.044742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090187 0.000000 3 H 1.090188 1.786874 0.000000 4 H 1.090186 1.786734 1.786875 0.000000 5 C 2.465267 2.686324 3.408945 2.686740 0.000000 6 H 2.686920 3.028665 3.680464 2.446193 1.090213 7 H 3.409089 3.679846 4.231955 3.680181 1.090177 8 H 2.686858 2.445671 3.680199 3.029202 1.090215 9 C 2.464783 2.686244 2.685429 3.408723 2.465254 10 H 3.408996 3.679940 3.679146 4.232341 2.687063 11 H 2.685887 3.028441 2.444108 3.679327 3.409118 12 H 2.686145 2.445300 3.027674 3.679841 2.686748 13 C 2.464785 3.408723 2.685842 2.685841 2.465261 14 H 2.685936 3.679578 2.444610 3.027892 3.409123 15 H 3.408998 4.232341 3.679470 3.679626 2.687026 16 H 2.686104 3.679595 3.028235 2.444814 2.686806 17 N 1.509545 2.128798 2.128570 2.128801 1.509591 6 7 8 9 10 6 H 0.000000 7 H 1.786693 0.000000 8 H 1.786419 1.786695 0.000000 9 C 3.409291 2.686632 2.686936 0.000000 10 H 3.680771 2.446254 3.029426 1.090199 0.000000 11 H 4.232457 3.680160 3.680480 1.090237 1.786629 12 H 3.680311 3.029050 2.446231 1.090187 1.786638 13 C 2.686886 2.686698 3.409296 2.465150 2.687063 14 H 3.680470 3.680184 4.232460 2.686226 3.028901 15 H 3.029276 2.446280 3.680779 2.687111 2.446871 16 H 2.446234 3.029222 3.680324 3.409076 3.680756 17 N 2.129179 2.128862 2.129178 1.509530 2.129207 11 12 13 14 15 11 H 0.000000 12 H 1.786671 0.000000 13 C 2.686270 3.409075 0.000000 14 H 2.445008 3.679701 1.090236 0.000000 15 H 3.029039 3.680766 1.090199 1.786627 0.000000 16 H 3.679709 4.232314 1.090188 1.786669 1.786639 17 N 2.128814 2.128930 1.509531 2.128816 2.129209 16 17 16 H 0.000000 17 N 2.128933 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 -0.486021 0.009330 1.428987 2 1 0 -0.100477 0.899299 1.926800 3 1 0 -1.576128 0.022533 1.430159 4 1 0 -0.122108 -0.887299 1.931114 5 6 0 1.509540 -0.017700 -0.018268 6 1 0 1.858338 -0.913773 0.495500 7 1 0 1.849685 -0.024255 -1.054002 8 1 0 1.879226 0.872518 0.491056 9 6 0 -0.497366 1.236672 -0.708454 10 1 0 -0.141595 1.220716 -1.738845 11 1 0 -1.587434 1.239424 -0.689444 12 1 0 -0.112305 2.117126 -0.193637 13 6 0 -0.526200 -1.228301 -0.702167 14 1 0 -1.616033 -1.205409 -0.683294 15 1 0 -0.170136 -1.225980 -1.732578 16 1 0 -0.161890 -2.114884 -0.182784 17 7 0 0.000163 -0.000003 -0.000090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175780 4.6170464 4.6161197 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0788650028 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 on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181270631 A.U. after 12 cycles NFock= 12 Conv=0.25D-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 0.93389 0.01461 -0.00693 0.33707 2 2S -0.00003 0.04714 0.00073 -0.00034 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 0.00010 -0.00279 7 3PX -0.00002 -0.00052 0.00147 -0.00024 0.00017 8 3PY 0.00000 0.00000 -0.00025 -0.00155 -0.00001 9 3PZ 0.00006 0.00147 0.00051 -0.00008 -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 -0.00026 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 -0.00014 0.00065 23 3PX -0.00003 -0.00016 0.00001 0.00000 -0.00004 24 3PY 0.00000 0.00000 0.00002 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 -0.00048 -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 -0.20400 0.80683 -0.12441 0.52721 32 2S -0.00003 -0.01047 0.04084 -0.00629 0.02591 33 2PX -0.00027 0.00020 -0.00074 0.00012 -0.00040 34 2PY 0.00000 0.00000 0.00003 0.00015 0.00001 35 2PZ 0.00000 -0.00015 -0.00004 0.00001 0.00003 36 3S -0.00017 0.00411 -0.01402 0.00214 -0.00611 37 3PX 0.00007 -0.00059 0.00152 -0.00025 -0.00023 38 3PY 0.00000 0.00001 -0.00025 -0.00155 -0.00001 39 3PZ 0.00000 0.00146 0.00051 -0.00008 -0.00027 40 4XX 0.00027 0.00181 -0.00725 0.00112 -0.00484 41 4YY 0.00001 0.00171 -0.00709 0.00109 -0.00483 42 4ZZ 0.00001 0.00179 -0.00706 0.00109 -0.00485 43 4XY 0.00000 0.00000 0.00002 0.00013 0.00000 44 4XZ 0.00000 -0.00012 -0.00004 0.00001 0.00002 45 4YZ 0.00000 0.00000 0.00001 0.00004 0.00000 46 6 H 1S -0.00002 -0.00011 -0.00003 -0.00014 -0.00014 47 2S -0.00004 -0.00095 0.00185 -0.00100 0.00123 48 3PX 0.00005 0.00003 -0.00002 0.00003 0.00003 49 3PY -0.00001 0.00000 -0.00015 0.00005 -0.00005 50 3PZ 0.00001 -0.00010 0.00006 0.00004 0.00005 51 7 H 1S -0.00002 0.00012 0.00007 -0.00001 -0.00018 52 2S -0.00004 0.00019 0.00237 -0.00037 0.00102 53 3PX 0.00005 -0.00001 -0.00004 0.00001 0.00004 54 3PY 0.00000 0.00000 0.00002 0.00010 0.00000 55 3PZ -0.00002 0.00005 -0.00016 0.00002 -0.00006 56 8 H 1S -0.00002 -0.00011 0.00001 0.00014 -0.00013 57 2S -0.00004 -0.00095 0.00207 0.00040 0.00123 58 3PX 0.00005 0.00003 -0.00002 -0.00002 0.00003 59 3PY 0.00001 0.00000 0.00016 0.00000 0.00005 60 3PZ 0.00001 -0.00010 0.00005 -0.00005 0.00005 61 9 C 1S 0.00000 -0.19254 -0.50088 -0.63619 0.54160 62 2S -0.00003 -0.00989 -0.02537 -0.03220 0.02664 63 2PX 0.00009 0.00000 -0.00027 -0.00013 0.00013 64 2PY -0.00022 0.00012 0.00033 0.00054 -0.00033 65 2PZ 0.00013 -0.00021 -0.00022 -0.00021 0.00022 66 3S -0.00017 0.00391 0.00878 0.01107 -0.00636 67 3PX -0.00002 -0.00049 0.00148 -0.00023 0.00017 68 3PY 0.00005 -0.00006 -0.00029 -0.00159 -0.00026 69 3PZ -0.00003 0.00150 0.00053 -0.00006 -0.00013 70 4XX 0.00004 0.00161 0.00448 0.00555 -0.00496 71 4YY 0.00019 0.00164 0.00440 0.00575 -0.00495 72 4ZZ 0.00007 0.00177 0.00440 0.00557 -0.00499 73 4XY -0.00008 0.00001 -0.00009 -0.00001 0.00000 74 4XZ 0.00005 -0.00001 0.00005 0.00001 0.00000 75 4YZ -0.00011 -0.00009 -0.00006 -0.00003 0.00001 76 10 H 1S -0.00002 0.00012 -0.00005 -0.00006 -0.00017 77 2S -0.00004 0.00023 -0.00147 -0.00187 0.00106 78 3PX -0.00001 -0.00002 -0.00012 -0.00001 0.00002 79 3PY 0.00004 0.00001 0.00001 0.00009 0.00001 80 3PZ -0.00004 0.00004 0.00005 0.00011 -0.00007 81 11 H 1S -0.00002 -0.00011 0.00011 -0.00008 -0.00014 82 2S -0.00004 -0.00093 -0.00067 -0.00199 0.00125 83 3PX -0.00003 0.00003 0.00010 0.00011 -0.00007 84 3PY 0.00004 -0.00001 0.00001 0.00009 0.00001 85 3PZ -0.00002 -0.00009 -0.00004 0.00001 0.00001 86 12 H 1S -0.00002 -0.00011 -0.00011 0.00010 -0.00013 87 2S -0.00004 -0.00091 -0.00178 -0.00110 0.00128 88 3PX -0.00001 0.00004 -0.00011 -0.00006 0.00001 89 3PY 0.00005 0.00000 -0.00003 -0.00007 0.00006 90 3PZ -0.00001 -0.00009 -0.00005 -0.00009 0.00004 91 13 C 1S 0.00000 -0.18796 -0.29002 0.75228 0.54832 92 2S -0.00003 -0.00966 -0.01470 0.03809 0.02698 93 2PX 0.00009 0.00000 -0.00022 0.00022 0.00014 94 2PY 0.00022 -0.00011 -0.00015 0.00060 0.00033 95 2PZ 0.00013 -0.00021 -0.00015 0.00027 0.00022 96 3S -0.00017 0.00383 0.00511 -0.01314 -0.00648 97 3PX -0.00002 -0.00049 0.00148 -0.00026 0.00017 98 3PY -0.00005 0.00007 -0.00023 -0.00160 0.00024 99 3PZ -0.00003 0.00150 0.00053 -0.00010 -0.00013 100 4XX 0.00004 0.00157 0.00264 -0.00660 -0.00502 101 4YY 0.00018 0.00160 0.00249 -0.00676 -0.00502 102 4ZZ 0.00007 0.00173 0.00255 -0.00659 -0.00504 103 4XY 0.00008 -0.00001 0.00008 -0.00004 0.00000 104 4XZ 0.00005 -0.00001 0.00005 -0.00002 0.00000 105 4YZ 0.00011 0.00009 0.00004 -0.00005 -0.00001 106 14 H 1S -0.00002 -0.00011 0.00013 0.00004 -0.00014 107 2S -0.00004 -0.00092 -0.00005 0.00209 0.00127 108 3PX -0.00003 0.00003 0.00006 -0.00013 -0.00007 109 3PY -0.00004 0.00000 0.00001 0.00009 -0.00001 110 3PZ -0.00002 -0.00009 -0.00004 0.00000 0.00001 111 15 H 1S -0.00002 0.00012 -0.00003 0.00007 -0.00017 112 2S -0.00004 0.00024 -0.00085 0.00221 0.00108 113 3PX -0.00001 -0.00002 -0.00011 0.00005 0.00002 114 3PY -0.00004 0.00000 0.00002 0.00009 -0.00001 115 3PZ -0.00004 0.00004 0.00002 -0.00012 -0.00007 116 16 H 1S -0.00002 -0.00011 -0.00013 -0.00006 -0.00013 117 2S -0.00004 -0.00091 -0.00137 0.00157 0.00129 118 3PX -0.00001 0.00004 -0.00009 0.00008 0.00001 119 3PY -0.00005 0.00000 0.00001 -0.00008 -0.00006 120 3PZ -0.00001 -0.00009 -0.00002 0.00010 0.00004 121 17 N 1S 0.99272 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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 0.32568 8 3PY 0.35082 9 3PZ 0.13397 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 0.55876 34 2PY 0.76600 35 2PZ 0.76601 36 3S 0.60784 37 3PX 0.10895 38 3PY 0.35080 39 3PZ 0.35077 40 4XX -0.00087 41 4YY -0.00848 42 4ZZ -0.00837 43 4XY 0.00561 44 4XZ 0.00541 45 4YZ 0.00629 46 6 H 1S 0.52575 47 2S 0.28075 48 3PX 0.00232 49 3PY 0.00603 50 3PZ 0.00351 51 7 H 1S 0.52577 52 2S 0.28075 53 3PX 0.00228 54 3PY 0.00229 55 3PZ 0.00729 56 8 H 1S 0.52575 57 2S 0.28075 58 3PX 0.00241 59 3PY 0.00596 60 3PZ 0.00349 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.74346 64 2PY 0.62689 65 2PZ 0.72043 66 3S 0.60786 67 3PX 0.32450 68 3PY 0.18842 69 3PZ 0.29759 70 4XX -0.00682 71 4YY -0.00548 72 4ZZ -0.00789 73 4XY 0.00589 74 4XZ 0.00425 75 4YZ 0.00965 76 10 H 1S 0.52575 77 2S 0.28074 78 3PX 0.00264 79 3PY 0.00165 80 3PZ 0.00757 81 11 H 1S 0.52576 82 2S 0.28080 83 3PX 0.00812 84 3PY 0.00166 85 3PZ 0.00208 86 12 H 1S 0.52577 87 2S 0.28075 88 3PX 0.00273 89 3PY 0.00609 90 3PZ 0.00304 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.74077 94 2PY 0.62877 95 2PZ 0.72124 96 3S 0.60786 97 3PX 0.32136 98 3PY 0.19061 99 3PZ 0.29854 100 4XX -0.00679 101 4YY -0.00556 102 4ZZ -0.00790 103 4XY 0.00597 104 4XZ 0.00429 105 4YZ 0.00958 106 14 H 1S 0.52576 107 2S 0.28079 108 3PX 0.00813 109 3PY 0.00165 110 3PZ 0.00208 111 15 H 1S 0.52575 112 2S 0.28074 113 3PX 0.00262 114 3PY 0.00167 115 3PZ 0.00757 116 16 H 1S 0.52577 117 2S 0.28075 118 3PX 0.00265 119 3PY 0.00615 120 3PZ 0.00306 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 -0.045871 -0.002985 2 H 0.390119 0.499878 -0.023018 -0.023027 -0.002986 -0.000389 3 H 0.390130 -0.023018 0.499913 -0.023015 0.003862 0.000010 4 H 0.390118 -0.023027 -0.023015 0.499877 -0.002985 0.003153 5 C -0.045871 -0.002986 0.003862 -0.002985 4.928627 0.390112 6 H -0.002985 -0.000389 0.000010 0.003153 0.390112 0.499900 7 H 0.003860 0.000010 -0.000193 0.000010 0.390111 -0.023027 8 H -0.002990 0.003156 0.000010 -0.000389 0.390111 -0.023057 9 C -0.045923 -0.002991 -0.002996 0.003864 -0.045887 0.003858 10 H 0.003861 0.000010 0.000011 -0.000192 -0.002985 0.000010 11 H -0.003000 -0.000390 0.003165 0.000011 0.003861 -0.000192 12 H -0.002990 0.003158 -0.000391 0.000011 -0.002986 0.000010 13 C -0.045927 0.003864 -0.002994 -0.002993 -0.045887 -0.002986 14 H -0.002996 0.000011 0.003162 -0.000390 0.003861 0.000010 15 H 0.003861 -0.000192 0.000010 0.000011 -0.002985 -0.000388 16 H -0.002994 0.000011 -0.000390 0.003161 -0.002986 0.003153 17 N 0.240639 -0.028864 -0.028875 -0.028860 0.240622 -0.028829 7 8 9 10 11 12 1 C 0.003860 -0.002990 -0.045923 0.003861 -0.003000 -0.002990 2 H 0.000010 0.003156 -0.002991 0.000010 -0.000390 0.003158 3 H -0.000193 0.000010 -0.002996 0.000011 0.003165 -0.000391 4 H 0.000010 -0.000389 0.003864 -0.000192 0.000011 0.000011 5 C 0.390111 0.390111 -0.045887 -0.002985 0.003861 -0.002986 6 H -0.023027 -0.023057 0.003858 0.000010 -0.000192 0.000010 7 H 0.499912 -0.023026 -0.002985 0.003155 0.000010 -0.000389 8 H -0.023026 0.499902 -0.002986 -0.000388 0.000010 0.003153 9 C -0.002985 -0.002986 4.928689 0.390108 0.390113 0.390118 10 H 0.003155 -0.000388 0.390108 0.499865 -0.023034 -0.023033 11 H 0.000010 0.000010 0.390113 -0.023034 0.499961 -0.023036 12 H -0.000389 0.003153 0.390118 -0.023033 -0.023036 0.499913 13 C -0.002985 0.003858 -0.045905 -0.002981 -0.002994 0.003861 14 H 0.000010 -0.000192 -0.002993 -0.000389 0.003160 0.000011 15 H 0.003154 0.000010 -0.002981 0.003150 -0.000389 0.000010 16 H -0.000388 0.000010 0.003860 0.000010 0.000011 -0.000192 17 N -0.028853 -0.028827 0.240662 -0.028822 -0.028857 -0.028847 13 14 15 16 17 1 C -0.045927 -0.002996 0.003861 -0.002994 0.240639 2 H 0.003864 0.000011 -0.000192 0.000011 -0.028864 3 H -0.002994 0.003162 0.000010 -0.000390 -0.028875 4 H -0.002993 -0.000390 0.000011 0.003161 -0.028860 5 C -0.045887 0.003861 -0.002985 -0.002986 0.240622 6 H -0.002986 0.000010 -0.000388 0.003153 -0.028829 7 H -0.002985 0.000010 0.003154 -0.000388 -0.028853 8 H 0.003858 -0.000192 0.000010 0.000010 -0.028827 9 C -0.045905 -0.002993 -0.002981 0.003860 0.240662 10 H -0.002981 -0.000389 0.003150 0.000010 -0.028822 11 H -0.002994 0.003160 -0.000389 0.000011 -0.028857 12 H 0.003861 0.000011 0.000010 -0.000192 -0.028847 13 C 4.928697 0.390113 0.390106 0.390117 0.240667 14 H 0.390113 0.499959 -0.023034 -0.023037 -0.028859 15 H 0.390106 -0.023034 0.499862 -0.023031 -0.028821 16 H 0.390117 -0.023037 -0.023031 0.499911 -0.028846 17 N 0.240667 -0.028859 -0.028821 -0.028846 6.780514 Mulliken charges: 1 1 C -0.195665 2 H 0.181641 3 H 0.181598 4 H 0.181638 5 C -0.195608 6 H 0.181636 7 H 0.181614 8 H 0.181635 9 C -0.195624 10 H 0.181645 11 H 0.181588 12 H 0.181619 13 C -0.195630 14 H 0.181592 15 H 0.181646 16 H 0.181620 17 N -0.396945 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349211 5 C 0.349277 9 C 0.349228 13 C 0.349228 17 N -0.396945 Electronic spatial extent (au): = 447.1563 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= 0.0129 ZZZ= 0.8147 XYY= -0.5769 XXY= -0.0259 XXZ= -0.0257 XZZ= -0.5536 YZZ= 0.0127 YYZ= -0.7964 XYZ= -0.0086 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.3914 YYYY= -171.5562 ZZZZ= -171.2815 XXXY= -0.1480 XXXZ= -0.1466 YYYX= 0.1437 YYYZ= -0.1625 ZZZX= -4.3817 ZZZY= 0.0532 XXYY= -60.2715 XXZZ= -60.4803 YYZZ= -57.2756 XXYZ= 0.1091 YYXZ= 4.5462 ZZXY= 0.0044 N-N= 2.130788650028D+02 E-N=-9.116181284677D+02 KE= 2.120109180434D+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 15.884883 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 1.236735 25 V -0.066639 1.237084 26 V -0.066608 1.237880 27 V -0.026339 1.423321 28 V -0.026325 1.422973 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 1.860776 41 V 0.296770 1.612214 42 V 0.296797 1.612302 43 V 0.371259 2.561460 44 V 0.448341 1.799352 45 V 0.448388 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 2.185322 53 V 0.678459 2.039871 54 V 0.678528 2.039797 55 V 0.678560 2.038333 56 V 0.679594 2.465110 57 V 0.729982 2.009118 58 V 0.731142 2.542452 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 1.275159 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 3.118761 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 3.372041 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 1.913015 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 2.407242 3.679620 104 V 2.441308 3.627324 105 V 2.441346 3.627314 106 V 2.441414 3.626419 107 V 2.472105 3.568430 108 V 2.478021 3.770578 109 V 2.478315 3.769565 110 V 2.478342 3.769126 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= 2.120109180434D+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]+ MOs 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 -10.29168 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) 1.23487 -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) 0.83149 -0.26616 10 C 1 pz Ryd( 3p) 0.00324 0.41097 11 C 1 dxy Ryd( 3d) 0.00045 2.03336 12 C 1 dxz Ryd( 3d) 0.00058 1.94668 13 C 1 dyz Ryd( 3d) 0.00066 2.15410 14 C 1 dx2y2 Ryd( 3d) 0.00089 2.29690 15 C 1 dz2 Ryd( 3d) 0.00119 2.07252 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 2.23880 19 H 2 py Ryd( 2p) 0.00026 2.60757 20 H 2 pz Ryd( 2p) 0.00016 2.25597 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 2.23018 29 H 4 py Ryd( 2p) 0.00026 2.61366 30 H 4 pz Ryd( 2p) 0.00016 2.25850 31 C 5 S Cor( 1S) 1.99947 -10.29169 32 C 5 S Val( 2S) 1.11524 -0.47642 33 C 5 S Ryd( 3S) 0.00132 1.10829 34 C 5 S Ryd( 4S) 0.00001 4.13154 35 C 5 px Val( 2p) 0.77886 -0.26205 36 C 5 px Ryd( 3p) 0.00325 0.39772 37 C 5 py Val( 2p) 1.28767 -0.30151 38 C 5 py Ryd( 3p) 0.00307 0.52468 39 C 5 pz Val( 2p) 1.28767 -0.30149 40 C 5 pz Ryd( 3p) 0.00307 0.52470 41 C 5 dxy Ryd( 3d) 0.00042 2.00578 42 C 5 dxz Ryd( 3d) 0.00040 1.99495 43 C 5 dyz Ryd( 3d) 0.00069 2.18163 44 C 5 dx2y2 Ryd( 3d) 0.00133 2.14041 45 C 5 dz2 Ryd( 3d) 0.00093 2.18051 46 H 6 S Val( 1S) 0.72993 -0.09195 47 H 6 S Ryd( 2S) 0.00050 0.47454 48 H 6 px Ryd( 2p) 0.00012 2.17302 49 H 6 py Ryd( 2p) 0.00026 2.61374 50 H 6 pz Ryd( 2p) 0.00012 2.31560 51 H 7 S Val( 1S) 0.72995 -0.09193 52 H 7 S Ryd( 2S) 0.00050 0.47456 53 H 7 px Ryd( 2p) 0.00011 2.16942 54 H 7 py Ryd( 2p) 0.00006 2.17021 55 H 7 pz Ryd( 2p) 0.00033 2.76276 56 H 8 S Val( 1S) 0.72993 -0.09195 57 H 8 S Ryd( 2S) 0.00050 0.47456 58 H 8 px Ryd( 2p) 0.00012 2.18218 59 H 8 py Ryd( 2p) 0.00026 2.60709 60 H 8 pz Ryd( 2p) 0.00012 2.31309 61 C 9 S Cor( 1S) 1.99947 -10.29168 62 C 9 S Val( 2S) 1.11524 -0.47643 63 C 9 S Ryd( 3S) 0.00132 1.10847 64 C 9 S Ryd( 4S) 0.00001 4.13152 65 C 9 px Val( 2p) 1.23237 -0.29724 66 C 9 px Ryd( 3p) 0.00309 0.51087 67 C 9 py Val( 2p) 0.94609 -0.27503 68 C 9 py Ryd( 3p) 0.00319 0.43947 69 C 9 pz Val( 2p) 1.17575 -0.29282 70 C 9 pz Ryd( 3p) 0.00311 0.49692 71 C 9 dxy Ryd( 3d) 0.00057 1.97445 72 C 9 dxz Ryd( 3d) 0.00047 2.00295 73 C 9 dyz Ryd( 3d) 0.00094 2.07753 74 C 9 dx2y2 Ryd( 3d) 0.00101 2.23619 75 C 9 dz2 Ryd( 3d) 0.00078 2.21224 76 H 10 S Val( 1S) 0.72991 -0.09191 77 H 10 S Ryd( 2S) 0.00050 0.47449 78 H 10 px Ryd( 2p) 0.00008 2.22658 79 H 10 py Ryd( 2p) 0.00005 2.11686 80 H 10 pz Ryd( 2p) 0.00037 2.75901 81 H 11 S Val( 1S) 0.72997 -0.09201 82 H 11 S Ryd( 2S) 0.00050 0.47470 83 H 11 px Ryd( 2p) 0.00039 2.83231 84 H 11 py Ryd( 2p) 0.00005 2.11723 85 H 11 pz Ryd( 2p) 0.00005 2.15269 86 H 12 S Val( 1S) 0.72994 -0.09194 87 H 12 S Ryd( 2S) 0.00050 0.47458 88 H 12 px Ryd( 2p) 0.00008 2.23810 89 H 12 py Ryd( 2p) 0.00032 2.57529 90 H 12 pz Ryd( 2p) 0.00010 2.28903 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 1.10848 94 C 13 S Ryd( 4S) 0.00001 4.13151 95 C 13 px Val( 2p) 1.22577 -0.29673 96 C 13 px Ryd( 3p) 0.00309 0.50923 97 C 13 py Val( 2p) 0.95071 -0.27538 98 C 13 py Ryd( 3p) 0.00319 0.44062 99 C 13 pz Val( 2p) 1.17774 -0.29297 100 C 13 pz Ryd( 3p) 0.00311 0.49741 101 C 13 dxy Ryd( 3d) 0.00058 1.97037 102 C 13 dxz Ryd( 3d) 0.00048 2.00146 103 C 13 dyz Ryd( 3d) 0.00094 2.08036 104 C 13 dx2y2 Ryd( 3d) 0.00100 2.23922 105 C 13 dz2 Ryd( 3d) 0.00078 2.21196 106 H 14 S Val( 1S) 0.72996 -0.09201 107 H 14 S Ryd( 2S) 0.00050 0.47469 108 H 14 px Ryd( 2p) 0.00039 2.83187 109 H 14 py Ryd( 2p) 0.00005 2.11735 110 H 14 pz Ryd( 2p) 0.00006 2.15300 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 2.22537 114 H 15 py Ryd( 2p) 0.00005 2.11791 115 H 15 pz Ryd( 2p) 0.00037 2.75916 116 H 16 S Val( 1S) 0.72994 -0.09194 117 H 16 S Ryd( 2S) 0.00050 0.47459 118 H 16 px Ryd( 2p) 0.00008 2.22849 119 H 16 py Ryd( 2p) 0.00032 2.58200 120 H 16 pz Ryd( 2p) 0.00010 2.29193 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 1.86079 132 N 17 dxz Ryd( 3d) 0.00081 1.85090 133 N 17 dyz Ryd( 3d) 0.00093 1.99333 134 N 17 dx2y2 Ryd( 3d) 0.00103 2.10284 135 N 17 dz2 Ryd( 3d) 0.00097 2.04121 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 -0.48340 1.99947 4.46945 0.01449 6.48340 H 6 0.26907 0.00000 0.72993 0.00100 0.73093 H 7 0.26905 0.00000 0.72995 0.00100 0.73095 H 8 0.26906 0.00000 0.72993 0.00100 0.73094 C 9 -0.48341 1.99947 4.46945 0.01449 6.48341 H 10 0.26909 0.00000 0.72991 0.00100 0.73091 H 11 0.26903 0.00000 0.72997 0.00100 0.73097 H 12 0.26906 0.00000 0.72994 0.00100 0.73094 C 13 -0.48341 1.99947 4.46945 0.01449 6.48341 H 14 0.26903 0.00000 0.72996 0.00100 0.73097 H 15 0.26909 0.00000 0.72991 0.00100 0.73091 H 16 0.26905 0.00000 0.72994 0.00100 0.73095 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 0.7040 -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 -0.0103 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 0.2934 -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 -0.2787 0.0001 0.0054 0.0000 0.8198 -0.0001 -0.0001 -0.0094 0.0002 0.0016 0.0150 5. (1.99119) BD ( 1) C 5 - H 6 ( 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 0.2585 0.0221 -0.7088 0.0122 0.4066 -0.0075 -0.0070 0.0041 -0.0162 -0.0137 -0.0030 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0110 0.0176 -0.0100 6. (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 -0.2519 -0.0223 0.0050 0.0002 0.8192 -0.0142 0.0000 0.0078 -0.0002 -0.0003 -0.0215 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0108 -0.0002 -0.0204 7. (1.99119) 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 0.2750 0.0219 0.7046 -0.0128 0.4031 -0.0075 0.0077 0.0044 0.0160 -0.0134 -0.0031 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0114 -0.0174 -0.0099 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 -0.8882 -0.0377 0.0104 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 9. (1.99119) 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 -0.2873 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 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0056 0.0031 -0.0221 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 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 0.0120 -0.0221 -0.0232 0.0130 -0.0039 0.0030 -0.0001 -0.0194 0.0110 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0227 0.0034 -0.0016 11. (1.99118) 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 0.3104 -0.0143 0.6824 0.0098 0.4154 -0.0199 0.0119 0.0084 0.0161 -0.0072 -0.0012 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0062 -0.0206 -0.0082 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 0.2929 0.0125 -0.7278 -0.0309 0.4168 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 -0.2853 0.0001 0.7093 -0.0001 -0.4064 0.0000 -0.0083 0.0048 -0.0119 -0.0087 -0.0030 13. (1.99118) BD ( 1) C 13 - H 14 ( 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 0.8562 -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 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0228 -0.0029 -0.0015 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 -0.2878 0.0144 -0.0160 0.0220 0.8071 -0.0019 -0.0012 0.0138 0.0039 -0.0029 -0.0176 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0055 -0.0033 -0.0221 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 0.2943 -0.0145 -0.6873 -0.0096 0.4190 -0.0199 -0.0115 0.0081 -0.0163 -0.0076 -0.0011 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0057 0.0207 -0.0083 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 -0.3099 -0.0132 -0.7229 -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 0.4028 0.0000 -0.0088 -0.0050 -0.0117 0.0083 0.0031 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 0.0003 0.0000 0.0000 0.0000 0.0000 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 -0.0001 0.0000 0.0002 0.0000 -0.0001 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 0.3060 -0.0045 -0.2125 -0.0009 0.1754 -0.1515 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 -0.0005 -0.0693 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 0.2503 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%)d61.11( 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( 90.13%)d 0.11( 9.87%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0111 0.0219 0.9490 0.0000 -0.0001 -0.3026 -0.0009 -0.0842 -0.0068 0.0006 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 0.0117 0.0000 -0.0001 0.0219 0.9490 -0.0010 -0.3006 0.0042 0.0403 0.0824 46. (0.00145) RY*( 3) C 5 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 -0.0071 0.0005 -0.0075 -0.0026 -0.0027 0.0000 0.1139 -0.0657 47. (0.00027) RY*( 4) C 5 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 0.0091 -0.0004 0.0095 -0.0033 -0.0036 0.0000 0.1410 -0.0813 48. (0.00001) RY*( 5) C 5 s( 0.00%)p 1.00( 9.24%)d 9.83( 90.76%) 49. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 9.12%)d 9.96( 90.87%) 50. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 0.70%)d99.99( 99.30%) 51. (0.00002) RY*( 8) C 5 s( 4.28%)p 0.09( 0.39%)d22.27( 95.33%) 52. (0.00001) RY*( 9) C 5 s( 1.35%)p 0.54( 0.74%)d72.42( 97.91%) 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 0.0221 -0.0351 0.0203 55. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00006) 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 0.0213 -0.0004 -0.0410 59. (0.00006) 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 0.0229 0.0347 0.0201 63. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00006) 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( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0204 0.8877 0.0077 0.3331 -0.0010 -0.0421 -0.1807 0.1012 0.0167 0.2277 -0.0611 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 -0.0028 -0.1217 0.0099 0.4304 0.0193 0.8370 0.0319 0.0013 -0.1604 0.1029 0.2480 68. (0.00145) RY*( 3) C 9 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0145 -0.2003 -0.0358 0.4976 0.0205 -0.2849 -0.0616 0.0353 -0.0875 -0.0640 -0.0224 69. (0.00027) RY*( 4) C 9 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0112 0.2561 0.0277 -0.6365 -0.0158 0.3645 -0.0761 0.0437 -0.1084 -0.0793 -0.0277 70. (0.00001) RY*( 5) C 9 s( 1.25%)p 2.91( 3.63%)d76.30( 95.13%) 71. (0.00001) RY*( 6) C 9 s( 0.37%)p 2.90( 1.08%)d99.99( 98.54%) 72. (0.00001) RY*( 7) C 9 s( 2.40%)p 1.23( 2.96%)d39.46( 94.65%) 73. (0.00001) RY*( 8) C 9 s( 1.44%)p 4.27( 6.15%)d64.15( 92.41%) 74. (0.00001) RY*( 9) C 9 s( 0.18%)p35.63( 6.37%)d99.99( 93.45%) 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 0.0113 0.0061 -0.0444 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 -0.0455 0.0068 -0.0032 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 0.0125 0.0413 0.0164 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 0.0001 0.0000 0.0203 0.8799 -0.0081 -0.3532 -0.0010 -0.0420 0.1705 0.0999 -0.0187 0.2358 -0.0615 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 -0.0001 0.0000 -0.0030 -0.1300 -0.0098 -0.4238 0.0194 0.8392 -0.0363 0.0055 0.1630 0.1010 0.2464 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 0.0153 -0.2119 0.0356 -0.4942 0.0203 -0.2823 0.0647 0.0370 0.0862 -0.0616 -0.0232 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 -0.0118 0.2710 -0.0275 0.6322 -0.0157 0.3613 0.0799 0.0458 0.1067 -0.0762 -0.0287 92. (0.00001) RY*( 5) C 13 s( 1.38%)p 2.38( 3.29%)d69.16( 95.34%) 93. (0.00001) RY*( 6) C 13 s( 0.41%)p 2.60( 1.07%)d99.99( 98.52%) 94. (0.00001) RY*( 7) C 13 s( 2.32%)p 1.32( 3.05%)d40.81( 94.63%) 95. (0.00001) RY*( 8) C 13 s( 1.34%)p 4.85( 6.48%)d68.97( 92.18%) 96. (0.00001) RY*( 9) C 13 s( 0.19%)p32.80( 6.31%)d99.99( 93.50%) 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 -0.0457 -0.0058 -0.0032 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 0.0111 -0.0066 -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 0.0116 -0.0415 0.0166 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 -0.5874 0.0203 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 -0.0048 0.8232 -0.0066 0.2985 0.4829 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 0.5702 0.0067 0.7856 0.0034 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 -0.0180 -0.3311 0.0119 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 0.0018 0.4403 -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 -0.0029 -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 -0.0049 0.0026 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 -0.7040 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 0.0103 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 -0.2934 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 -0.2787 0.0001 0.0054 0.0000 0.8198 -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( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2585 -0.0221 0.7088 -0.0122 -0.4066 0.0075 0.0070 -0.0041 0.0162 0.0137 0.0030 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0110 -0.0176 0.0100 125. (0.00458) 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 0.2519 0.0223 -0.0050 -0.0002 -0.8192 0.0142 0.0000 -0.0078 0.0002 0.0003 0.0215 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0108 0.0002 0.0204 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 -0.2750 -0.0219 -0.7046 0.0128 -0.4031 0.0075 -0.0077 -0.0044 -0.0160 0.0134 0.0031 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0114 0.0174 0.0099 127. (0.01804) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 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 0.0104 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 128. (0.00459) 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 0.2873 -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 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0056 -0.0031 0.0221 129. (0.00458) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 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 -0.0120 0.0221 0.0232 -0.0130 0.0039 -0.0030 0.0001 0.0194 -0.0110 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0227 -0.0034 0.0016 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 -0.3104 0.0143 -0.6824 -0.0098 -0.4154 0.0199 -0.0119 -0.0084 -0.0161 0.0072 0.0012 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0062 0.0206 0.0082 131. (0.01803) 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 0.2929 0.0125 -0.7278 -0.0309 0.4168 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 -0.2853 0.0001 0.7093 -0.0001 -0.4064 0.0000 -0.0083 0.0048 -0.0119 -0.0087 -0.0030 132. (0.00458) BD*( 1) C 13 - H 14 ( 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 -0.8562 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 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0228 0.0029 0.0015 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 0.2878 -0.0144 0.0160 -0.0220 -0.8071 0.0019 0.0012 -0.0138 -0.0039 0.0029 0.0176 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0055 0.0033 0.0221 134. (0.00458) 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 -0.2943 0.0145 0.6873 0.0096 -0.4190 0.0199 0.0115 -0.0081 0.0163 0.0076 0.0011 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0057 -0.0207 0.0083 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8145* C 13 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 -0.7229 -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 0.4028 0.0000 -0.0088 -0.0050 -0.0117 0.0083 0.0031 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 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.63 0.77 0.040 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 67. RY*( 2) C 9 1.11 1.60 0.038 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 2.62 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 / 22. RY*( 1) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 1.25 1.60 0.040 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 1.25 1.60 0.040 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 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 2.63 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 / 23. RY*( 2) C 1 0.97 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.96 1.60 0.035 12. BD ( 1) C 9 - N 17 / 88. RY*( 1) C 13 0.50 1.60 0.025 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 0.78 1.60 0.032 12. BD ( 1) C 9 - N 17 /122. BD*( 1) C 1 - H 4 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 2.63 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 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 0.95 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.96 1.60 0.035 16. BD ( 1) C 13 - N 17 / 66. RY*( 1) C 9 0.50 1.60 0.025 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 0.78 1.60 0.032 16. BD ( 1) C 13 - N 17 /120. BD*( 1) C 1 - H 2 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 /117. RY*( 8) N 17 0.89 11.08 0.088 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 /118. RY*( 9) N 17 0.59 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 /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 135(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71144 127(v) 3. BD ( 1) C 1 - H 4 1.99119 -0.71144 131(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90675 45(v),67(v),89(v),128(v) 133(v),125(v),131(g),135(g) 127(g) 5. BD ( 1) C 5 - H 6 1.99119 -0.71139 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71140 123(v) 7. BD ( 1) C 5 - H 8 1.99119 -0.71139 135(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90678 22(v),88(v),66(v),129(v) 132(v),121(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99119 -0.71141 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71138 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90680 122(v),124(v),134(v),23(v) 44(v),89(v),123(g),135(g) 127(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71138 127(v) 14. BD ( 1) C 13 - H 15 1.99119 -0.71141 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71141 131(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90680 120(v),126(v),130(v),44(v) 23(v),67(v),123(g),131(g) 127(g),66(v) 17. CR ( 1) C 1 1.99946 -10.29153 116(v),32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29154 117(v),54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29153 118(v),76(v),84(v),80(v) 20. CR ( 1) C 13 1.99946 -10.29153 118(v),102(v),106(v),98(v) 21. CR ( 1) N 17 1.99950 -14.47988 46(v),68(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 2.03426 27. RY*( 6) C 1 0.00001 1.89163 28. RY*( 7) C 1 0.00001 1.98205 29. RY*( 8) C 1 0.00001 2.20432 30. RY*( 9) C 1 0.00002 2.03276 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 2.16317 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 0.69083 45. RY*( 2) C 5 0.00304 0.69093 46. RY*( 3) C 5 0.00145 0.91412 47. RY*( 4) C 5 0.00027 0.83251 48. RY*( 5) C 5 0.00001 1.87478 49. RY*( 6) C 5 0.00001 1.86780 50. RY*( 7) C 5 0.00001 2.14182 51. RY*( 8) C 5 0.00002 2.11838 52. RY*( 9) C 5 0.00001 2.14239 53. RY*( 10) C 5 0.00000 3.88471 54. RY*( 1) H 6 0.00050 0.46983 55. RY*( 2) H 6 0.00005 2.16092 56. RY*( 3) H 6 0.00006 2.16905 57. RY*( 4) H 6 0.00000 2.77207 58. RY*( 1) H 7 0.00050 0.46984 59. RY*( 2) H 7 0.00006 2.17019 60. RY*( 3) H 7 0.00005 2.15986 61. RY*( 4) H 7 0.00000 2.77203 62. RY*( 1) H 8 0.00050 0.46984 63. RY*( 2) H 8 0.00005 2.16091 64. RY*( 3) H 8 0.00006 2.16908 65. RY*( 4) H 8 0.00000 2.77206 66. RY*( 1) C 9 0.00304 0.69087 67. RY*( 2) C 9 0.00304 0.69118 68. RY*( 3) C 9 0.00145 0.91460 69. RY*( 4) C 9 0.00027 0.83212 70. RY*( 5) C 9 0.00001 1.93441 71. RY*( 6) C 9 0.00001 1.99248 72. RY*( 7) C 9 0.00001 2.02525 73. RY*( 8) C 9 0.00001 2.10829 74. RY*( 9) C 9 0.00001 2.08470 75. RY*( 10) C 9 0.00000 3.88478 76. RY*( 1) H 10 0.00050 0.46977 77. RY*( 2) H 10 0.00005 2.16761 78. RY*( 3) H 10 0.00005 2.16248 79. RY*( 4) H 10 0.00000 2.77205 80. RY*( 1) H 11 0.00050 0.46998 81. RY*( 2) H 11 0.00005 2.16224 82. RY*( 3) H 11 0.00005 2.16775 83. RY*( 4) H 11 0.00000 2.77192 84. RY*( 1) H 12 0.00050 0.46986 85. RY*( 2) H 12 0.00005 2.16634 86. RY*( 3) H 12 0.00005 2.16372 87. RY*( 4) H 12 0.00000 2.77204 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 0.83213 92. RY*( 5) C 13 0.00001 1.93627 93. RY*( 6) C 13 0.00001 1.99142 94. RY*( 7) C 13 0.00001 2.02625 95. RY*( 8) C 13 0.00001 2.10610 96. RY*( 9) C 13 0.00001 2.08507 97. RY*( 10) C 13 0.00000 3.88477 98. RY*( 1) H 14 0.00050 0.46997 99. RY*( 2) H 14 0.00005 2.16218 100. RY*( 3) H 14 0.00005 2.16779 101. RY*( 4) H 14 0.00000 2.77193 102. RY*( 1) H 15 0.00050 0.46977 103. RY*( 2) H 15 0.00005 2.16741 104. RY*( 3) H 15 0.00005 2.16269 105. RY*( 4) H 15 0.00000 2.77204 106. RY*( 1) H 16 0.00050 0.46987 107. RY*( 2) H 16 0.00005 2.16634 108. RY*( 3) H 16 0.00005 2.16374 109. RY*( 4) H 16 0.00000 2.77203 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 0.27776 125. BD*( 1) C 5 - H 7 0.00458 0.27782 126. BD*( 1) C 5 - H 8 0.00458 0.27776 127. BD*( 1) C 5 - N 17 0.01804 0.06144 128. BD*( 1) C 9 - H 10 0.00459 0.27781 129. BD*( 1) C 9 - H 11 0.00458 0.27768 130. BD*( 1) C 9 - H 12 0.00458 0.27780 131. BD*( 1) C 9 - N 17 0.01803 0.06148 132. BD*( 1) C 13 - H 14 0.00458 0.27768 133. BD*( 1) C 13 - H 15 0.00459 0.27781 134. BD*( 1) C 13 - H 16 0.00458 0.27779 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| IMPERIAL COLLEGE-CHWS-LAP68|SP|RB3LYP|6-31G(d,p)|C4H12N1(1+)|DJK1 11|14-Oct-2013|0||# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ||[N(CH3)4]+ MOs||1,1|C,0,-2.75568353,-1.70849542,0.04476015|H,0,-3.10 840266,-2.22469649,0.93786286|H,0,-3.1077203,-0.67671115,0.04530589|H, 0,-3.10842862,-2.22376291,-0.84887115|C,0,-0.74303275,-3.13214569,0.04 461288|H,0,-1.11166769,-3.63684611,-0.84866802|H,0,0.34708562,-3.12083 771,0.04466707|H,0,-1.11175607,-3.6370374,0.93775073|C,0,-0.7432354,-0 .99725082,1.27737471|H,0,0.34691172,-1.00255148,1.26819656|H,0,-1.1120 8512,0.02864806,1.26742457|H,0,-1.11215063,-1.51856584,2.16091284|C,0, -0.74326347,-0.99702724,-1.1877752|H,0,-1.11203145,0.02889762,-1.17758 328|H,0,0.34688381,-1.00241311,-1.17867441|H,0,-1.11228027,-1.51812419 ,-2.071401|N,0,-1.24613904,-1.70885784,0.04474168||Version=EM64W-G09Re vD.01|State=1-A|HF=-214.1812706|RMSD=2.450e-009|Dipole=0.0000765,-0.00 01119,-0.0000065|Quadrupole=-0.0020616,0.0019998,0.0000618,0.0002248,0 .0000002,-0.0000175|PG=C01 [X(C4H12N1)]||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 3 minutes 1.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 19:52:48 2013.