Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80562/Gau-1990.inp" -scrdir="/home/scan-user-1/run/80562/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1991. 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: ES64L-G09RevD.01 24-Apr-2013 16-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5444405.cx1b/rwf ---------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ---------------------------------------------------------- 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=-5/1,2,3; 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]+ Optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -3.68788 -2.94597 -0.0074 C -5.20161 -2.94353 0.01556 H -5.55241 -1.91107 0.00945 H -5.57105 -3.47322 -0.86213 H -5.53063 -3.44546 0.92515 C -3.1811 -2.22988 -1.25647 H -3.53996 -1.19761 -1.21817 H -2.08829 -2.22342 -1.21733 C -3.16375 -2.2037 1.2006 H -3.52128 -2.7086 2.09766 H -2.07363 -2.2121 1.17855 H -3.53512 -1.17876 1.1777 C -3.18073 -4.3722 0.0166 H -2.09038 -4.35863 0.01025 H -3.54403 -4.84901 0.92664 H -3.55708 -4.89791 -0.86054 C -3.64189 -2.88293 -2.47814 N -4.01912 -3.41746 -3.43557 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.687884 -2.945967 -0.007403 2 6 0 -5.201614 -2.943533 0.015557 3 1 0 -5.552414 -1.911067 0.009453 4 1 0 -5.571050 -3.473220 -0.862126 5 1 0 -5.530625 -3.445456 0.925147 6 6 0 -3.181099 -2.229876 -1.256474 7 1 0 -3.539957 -1.197606 -1.218173 8 1 0 -2.088288 -2.223418 -1.217326 9 6 0 -3.163752 -2.203698 1.200602 10 1 0 -3.521281 -2.708600 2.097659 11 1 0 -2.073627 -2.212104 1.178550 12 1 0 -3.535121 -1.178761 1.177695 13 6 0 -3.180734 -4.372202 0.016596 14 1 0 -2.090378 -4.358629 0.010249 15 1 0 -3.544030 -4.849013 0.926640 16 1 0 -3.557077 -4.897912 -0.860535 17 6 0 -3.641892 -2.882932 -2.478141 18 7 0 -4.019118 -3.417464 -3.435570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513906 0.000000 3 H 2.132551 1.090451 0.000000 4 H 2.134212 1.089669 1.788944 0.000000 5 H 2.124814 1.089738 1.786986 1.787946 0.000000 6 C 1.526367 2.491957 2.706907 2.722734 3.428903 7 H 2.131810 2.707666 2.462940 3.070916 3.689093 8 H 2.131830 3.425108 3.688186 3.717231 4.234767 9 C 1.511606 2.470743 2.685177 3.414911 2.686992 10 H 2.124944 2.685863 3.020292 3.680560 2.440329 11 H 2.133276 3.416408 3.682305 4.241078 3.679158 12 H 2.133263 2.691131 2.443467 3.683805 3.030466 13 C 1.513910 2.474884 3.417909 2.700728 2.684457 14 H 2.132593 3.417940 4.239841 3.695952 3.675081 15 H 2.124786 2.684867 3.675101 3.033365 2.432393 16 H 2.134253 2.700303 3.695875 2.466949 3.032026 17 C 2.471970 2.941927 3.283708 2.584878 3.932698 18 N 3.476256 3.678748 4.060593 3.005697 4.615332 6 7 8 9 10 6 C 0.000000 7 H 1.093539 0.000000 8 H 1.093531 1.777536 0.000000 9 C 2.457277 2.646549 2.646391 0.000000 10 H 3.405159 3.643926 3.643898 1.089708 0.000000 11 H 2.675098 2.987241 2.395948 1.090380 1.785209 12 H 2.674949 2.395947 2.986764 1.090383 1.785198 13 C 2.492041 3.425165 2.708002 2.470742 2.685957 14 H 2.706631 3.688139 2.462939 2.685666 3.021152 15 H 3.428933 4.234739 3.689109 2.686514 2.439912 16 H 2.723333 3.717588 3.072061 3.414935 3.680391 17 C 1.459891 2.106712 2.106727 3.771356 4.580708 18 N 2.619370 3.173990 3.174028 4.868159 5.600621 11 12 13 14 15 11 H 0.000000 12 H 1.789906 0.000000 13 C 2.691068 3.416403 0.000000 14 H 2.443927 3.682631 1.090459 0.000000 15 H 3.029659 3.678839 1.089731 1.786996 0.000000 16 H 3.684027 4.241102 1.089662 1.788937 1.787891 17 C 4.034954 4.034939 2.941820 3.282828 3.932885 18 N 5.150527 5.150559 3.678568 4.059495 4.615617 16 17 18 16 H 0.000000 17 C 2.585341 0.000000 18 N 3.005996 1.159610 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766424 1.7564047 1.7396847 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9057450827 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137506. 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) = -306.393766555 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21470 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74402 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66918 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07108 -0.06116 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02024 -0.01672 0.00411 0.01293 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17190 0.27892 Alpha virt. eigenvalues -- 0.27958 0.28844 0.29389 0.34992 0.36062 Alpha virt. eigenvalues -- 0.39367 0.41894 0.44265 0.47141 0.49044 Alpha virt. eigenvalues -- 0.51999 0.52644 0.54754 0.57856 0.58819 Alpha virt. eigenvalues -- 0.60941 0.61921 0.63651 0.64205 0.66896 Alpha virt. eigenvalues -- 0.68196 0.68248 0.69545 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77622 0.77826 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99769 1.02748 1.09793 Alpha virt. eigenvalues -- 1.24653 1.25281 1.26098 1.26315 1.29063 Alpha virt. eigenvalues -- 1.30690 1.34490 1.37104 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55030 1.60005 1.60936 1.61380 1.63368 Alpha virt. eigenvalues -- 1.65755 1.66702 1.68699 1.68960 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86020 1.86806 1.89076 1.89091 1.90517 Alpha virt. eigenvalues -- 1.90878 1.92029 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11242 2.16831 2.20414 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38770 2.40795 2.43290 2.43652 Alpha virt. eigenvalues -- 2.45536 2.46555 2.47905 2.49434 2.53353 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67451 2.71157 Alpha virt. eigenvalues -- 2.71236 2.73173 2.76834 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03352 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21974 3.22345 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31094 3.90480 3.97325 4.09731 4.30693 Alpha virt. eigenvalues -- 4.32287 4.33551 4.54454 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 1 1 N 1S 0.99273 0.00000 -0.00008 -0.00003 -0.00001 2 2S 0.03465 0.00002 0.00001 0.00025 0.00010 3 2PX 0.00004 0.00000 -0.00002 0.00002 0.00003 4 2PY 0.00006 0.00000 -0.00002 0.00002 -0.00003 5 2PZ -0.00004 -0.00002 -0.00006 0.00001 0.00000 6 3S 0.00345 0.00001 0.00236 0.00069 0.00024 7 3PX -0.00010 0.00005 0.00066 0.00019 0.00030 8 3PY -0.00014 0.00006 0.00093 0.00027 -0.00038 9 3PZ 0.00006 0.00000 -0.00091 0.00046 0.00000 10 4XX -0.00834 0.00001 -0.00013 -0.00003 0.00019 11 4YY -0.00834 0.00001 -0.00017 -0.00009 -0.00035 12 4ZZ -0.00834 0.00001 -0.00024 -0.00025 0.00001 13 4XY 0.00000 -0.00001 -0.00007 -0.00010 0.00015 14 4XZ 0.00000 0.00000 0.00012 -0.00014 0.00000 15 4YZ 0.00000 -0.00001 0.00016 -0.00020 0.00001 16 2 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.47070 17 2S -0.00002 -0.00002 -0.00046 -0.00045 -0.02399 18 2PX 0.00026 0.00000 -0.00008 -0.00007 -0.00049 19 2PY 0.00000 0.00000 -0.00011 -0.00008 0.00010 20 2PZ 0.00000 0.00000 0.00010 -0.00011 -0.00001 21 3S -0.00024 0.00011 0.00171 0.00150 0.00877 22 3PX -0.00008 0.00003 0.00078 0.00075 0.00109 23 3PY 0.00002 0.00001 0.00076 0.00081 -0.00115 24 3PZ -0.00001 -0.00004 -0.00105 0.00113 0.00000 25 4XX 0.00028 -0.00001 -0.00006 -0.00004 0.00420 26 4YY 0.00001 -0.00001 -0.00015 -0.00012 0.00411 27 4ZZ 0.00001 -0.00001 -0.00012 -0.00011 0.00406 28 4XY 0.00000 0.00000 0.00003 0.00006 -0.00009 29 4XZ 0.00000 0.00000 -0.00009 0.00008 0.00000 30 4YZ 0.00000 0.00000 -0.00005 0.00003 0.00000 31 3 H 1S -0.00002 -0.00001 -0.00020 -0.00016 0.00008 32 2S -0.00005 -0.00001 -0.00043 -0.00049 -0.00066 33 3PX -0.00005 0.00000 -0.00005 -0.00005 0.00000 34 3PY 0.00001 0.00000 -0.00003 -0.00002 -0.00010 35 3PZ 0.00000 0.00000 0.00006 -0.00007 0.00000 36 4 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00009 37 2S -0.00001 -0.00004 -0.00035 0.00076 -0.00164 38 3PX -0.00005 0.00000 -0.00006 0.00000 -0.00004 39 3PY -0.00001 0.00000 -0.00006 0.00001 0.00010 40 3PZ -0.00001 -0.00001 0.00008 0.00003 0.00005 41 5 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00010 42 2S -0.00003 0.00001 0.00063 -0.00039 -0.00158 43 3PX -0.00005 0.00000 0.00000 -0.00004 -0.00004 44 3PY -0.00001 0.00000 0.00000 -0.00006 0.00011 45 3PZ 0.00001 0.00000 -0.00003 -0.00006 -0.00005 46 6 C 1S -0.00002 0.00004 0.99318 0.00003 0.00001 47 2S -0.00010 -0.00007 0.05044 -0.00012 -0.00017 48 2PX -0.00008 -0.00008 -0.00045 -0.00003 -0.00014 49 2PY -0.00012 -0.00012 -0.00063 -0.00004 0.00014 50 2PZ 0.00021 -0.00021 0.00019 -0.00013 0.00000 51 3S 0.00040 -0.00145 -0.02388 -0.00166 0.00073 52 3PX -0.00011 0.00012 0.00201 0.00091 0.00129 53 3PY -0.00015 0.00016 0.00284 0.00129 -0.00137 54 3PZ -0.00011 0.00025 0.00200 0.00302 -0.00001 55 4XX 0.00002 0.00011 -0.00853 -0.00007 -0.00010 56 4YY 0.00005 0.00016 -0.00858 -0.00008 0.00002 57 4ZZ 0.00019 0.00040 -0.00875 0.00003 -0.00005 58 4XY 0.00005 0.00008 -0.00007 -0.00002 -0.00002 59 4XZ -0.00008 0.00015 0.00004 -0.00003 0.00005 60 4YZ -0.00011 0.00021 0.00005 -0.00004 -0.00006 61 7 H 1S -0.00003 0.00004 0.00017 -0.00008 0.00016 62 2S -0.00003 0.00008 0.00256 -0.00040 0.00082 63 3PX 0.00002 0.00000 -0.00016 -0.00005 -0.00004 64 3PY 0.00004 0.00000 0.00010 -0.00002 -0.00004 65 3PZ -0.00004 0.00000 -0.00001 -0.00012 0.00000 66 8 H 1S -0.00003 0.00004 0.00017 -0.00008 -0.00020 67 2S -0.00003 0.00008 0.00255 -0.00040 -0.00079 68 3PX 0.00003 0.00000 0.00015 0.00000 0.00002 69 3PY 0.00003 0.00000 -0.00012 -0.00006 0.00009 70 3PZ -0.00004 0.00000 -0.00001 -0.00012 0.00001 71 9 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00033 72 2S -0.00004 -0.00001 -0.00014 0.04999 -0.00015 73 2PX -0.00010 0.00000 -0.00001 -0.00029 -0.00010 74 2PY -0.00014 0.00000 -0.00001 -0.00042 0.00011 75 2PZ -0.00022 0.00000 0.00007 -0.00077 0.00000 76 3S -0.00008 -0.00002 0.00035 -0.01613 0.00064 77 3PX 0.00003 0.00001 0.00029 0.00038 0.00104 78 3PY 0.00004 0.00001 0.00040 0.00054 -0.00117 79 3PZ -0.00001 0.00000 -0.00014 0.00146 -0.00006 80 4XX 0.00004 0.00000 -0.00005 -0.00879 -0.00013 81 4YY 0.00007 0.00000 -0.00005 -0.00881 0.00006 82 4ZZ 0.00019 0.00001 0.00003 -0.00890 -0.00006 83 4XY 0.00005 0.00000 0.00001 -0.00003 -0.00003 84 4XZ 0.00009 0.00000 -0.00004 -0.00006 -0.00005 85 4YZ 0.00012 0.00000 -0.00006 -0.00008 0.00006 86 10 H 1S -0.00002 0.00000 0.00003 -0.00006 -0.00006 87 2S -0.00003 0.00001 0.00016 0.00227 -0.00017 88 3PX 0.00001 0.00000 -0.00002 -0.00009 -0.00007 89 3PY 0.00002 0.00000 -0.00003 -0.00013 0.00007 90 3PZ 0.00005 0.00000 -0.00001 0.00010 0.00001 91 11 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00016 92 2S -0.00004 0.00000 -0.00039 0.00250 -0.00066 93 3PX 0.00003 0.00000 0.00001 0.00017 0.00000 94 3PY 0.00002 0.00000 -0.00002 -0.00003 0.00007 95 3PZ 0.00004 0.00000 0.00004 -0.00008 -0.00001 96 12 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00011 97 2S -0.00004 0.00000 -0.00039 0.00250 0.00071 98 3PX 0.00001 0.00000 -0.00002 -0.00008 -0.00003 99 3PY 0.00004 0.00000 0.00000 0.00015 -0.00002 100 3PZ 0.00004 0.00000 0.00004 -0.00008 0.00001 101 13 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.87441 102 2S -0.00002 -0.00002 -0.00046 -0.00045 0.04411 103 2PX -0.00008 0.00000 -0.00008 -0.00005 -0.00031 104 2PY 0.00025 0.00000 -0.00011 -0.00009 0.00079 105 2PZ 0.00000 0.00000 0.00010 -0.00011 0.00001 106 3S -0.00024 0.00011 0.00171 0.00150 -0.01452 107 3PX 0.00005 0.00000 0.00046 0.00051 0.00104 108 3PY -0.00007 0.00003 0.00099 0.00097 -0.00109 109 3PZ -0.00001 -0.00004 -0.00105 0.00113 0.00001 110 4XX 0.00004 -0.00001 -0.00015 -0.00014 -0.00777 111 4YY 0.00025 -0.00001 -0.00006 -0.00002 -0.00783 112 4ZZ 0.00001 -0.00001 -0.00012 -0.00011 -0.00770 113 4XY -0.00009 0.00000 -0.00001 0.00001 0.00009 114 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 115 4YZ 0.00000 0.00000 -0.00010 0.00009 0.00000 116 14 H 1S -0.00002 -0.00001 -0.00020 -0.00016 -0.00008 117 2S -0.00005 -0.00001 -0.00043 -0.00049 0.00190 118 3PX 0.00003 0.00000 -0.00001 -0.00001 0.00016 119 3PY -0.00004 0.00000 -0.00005 -0.00005 0.00006 120 3PZ 0.00000 0.00000 0.00006 -0.00007 0.00000 121 15 H 1S -0.00002 0.00000 0.00004 -0.00014 0.00002 122 2S -0.00003 0.00001 0.00063 -0.00039 0.00240 123 3PX 0.00001 0.00000 0.00000 -0.00004 -0.00011 124 3PY -0.00005 0.00000 0.00000 -0.00006 -0.00001 125 3PZ 0.00001 0.00000 -0.00003 -0.00006 0.00013 126 16 H 1S -0.00002 0.00000 -0.00014 0.00003 0.00001 127 2S -0.00001 -0.00004 -0.00035 0.00076 0.00244 128 3PX 0.00001 0.00000 -0.00004 0.00001 -0.00011 129 3PY -0.00005 0.00000 -0.00007 0.00001 -0.00001 130 3PZ -0.00001 -0.00001 0.00008 0.00003 -0.00011 131 17 C 1S 0.00001 0.00004 0.00223 -0.00010 -0.00004 132 2S 0.00008 0.00017 -0.00025 -0.00022 -0.00002 133 2PX 0.00000 0.00025 -0.00010 -0.00004 -0.00004 134 2PY 0.00001 0.00036 -0.00014 -0.00006 0.00003 135 2PZ 0.00000 0.00063 -0.00012 0.00001 -0.00004 136 3S -0.00029 -0.00193 0.00610 0.00155 -0.00011 137 3PX -0.00007 0.00076 0.00225 0.00131 -0.00028 138 3PY -0.00009 0.00107 0.00320 0.00186 0.00003 139 3PZ -0.00040 0.00197 0.00640 0.00283 -0.00013 140 4XX 0.00001 -0.00014 -0.00024 -0.00006 -0.00009 141 4YY 0.00001 -0.00034 -0.00032 -0.00006 0.00005 142 4ZZ -0.00007 -0.00119 -0.00055 -0.00001 -0.00003 143 4XY -0.00001 -0.00031 -0.00013 0.00001 -0.00001 144 4XZ 0.00000 -0.00056 -0.00018 0.00003 -0.00003 145 4YZ 0.00000 -0.00079 -0.00026 0.00004 0.00002 146 18 N 1S 0.00000 0.99280 -0.00004 -0.00005 0.00001 147 2S 0.00001 0.03453 -0.00008 -0.00018 0.00002 148 2PX 0.00001 0.00077 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-0.003100 12 H -0.028728 -0.002935 0.003109 0.000025 -0.000404 -0.003096 13 C 0.229839 -0.044216 0.003662 -0.002685 -0.003283 -0.042336 14 H -0.029747 0.003662 -0.000188 0.000029 0.000031 -0.001302 15 H -0.028152 -0.003287 0.000030 -0.000363 0.003273 0.003876 16 H -0.027988 -0.002681 0.000029 0.002660 -0.000365 -0.006124 17 C -0.037564 -0.005731 -0.001202 0.009691 0.000176 0.258805 18 N -0.001097 -0.001585 -0.000019 0.002227 0.000025 -0.080163 7 8 9 10 11 12 1 N -0.031023 -0.031024 0.234986 -0.028047 -0.028734 -0.028728 2 C -0.002918 0.003578 -0.043508 -0.003008 0.003738 -0.002935 3 H 0.003121 0.000015 -0.002728 -0.000380 0.000012 0.003109 4 H -0.000258 0.000103 0.003515 -0.000007 -0.000174 0.000025 5 H -0.000047 -0.000144 -0.002940 0.002965 0.000032 -0.000404 6 C 0.386242 0.386253 -0.045884 0.003615 -0.003100 -0.003096 7 H 0.471668 -0.020931 -0.002248 -0.000018 -0.000470 0.003455 8 H -0.020931 0.471659 -0.002244 -0.000018 0.003455 -0.000471 9 C -0.002248 -0.002244 4.926311 0.391930 0.389361 0.389355 10 H -0.000018 -0.000018 0.391930 0.488277 -0.022246 -0.022245 11 H -0.000470 0.003455 0.389361 -0.022246 0.495950 -0.023093 12 H 0.003455 -0.000471 0.389355 -0.022245 -0.023093 0.495962 13 C 0.003579 -0.002920 -0.043502 -0.003014 -0.002929 0.003738 14 H 0.000016 0.003120 -0.002726 -0.000379 0.003105 0.000011 15 H -0.000144 -0.000047 -0.002942 0.002968 -0.000405 0.000032 16 H 0.000103 -0.000256 0.003515 -0.000007 0.000025 -0.000174 17 C -0.029261 -0.029267 0.004182 -0.000216 0.000126 0.000126 18 N -0.000374 -0.000375 -0.000043 0.000000 0.000001 0.000001 13 14 15 16 17 18 1 N 0.229839 -0.029747 -0.028152 -0.027988 -0.037564 -0.001097 2 C -0.044216 0.003662 -0.003287 -0.002681 -0.005731 -0.001585 3 H 0.003662 -0.000188 0.000030 0.000029 -0.001202 -0.000019 4 H -0.002685 0.000029 -0.000363 0.002660 0.009691 0.002227 5 H -0.003283 0.000031 0.003273 -0.000365 0.000176 0.000025 6 C -0.042336 -0.001302 0.003876 -0.006124 0.258805 -0.080163 7 H 0.003579 0.000016 -0.000144 0.000103 -0.029261 -0.000374 8 H -0.002920 0.003120 -0.000047 -0.000256 -0.029267 -0.000375 9 C -0.043502 -0.002726 -0.002942 0.003515 0.004182 -0.000043 10 H -0.003014 -0.000379 0.002968 -0.000007 -0.000216 0.000000 11 H -0.002929 0.003105 -0.000405 0.000025 0.000126 0.000001 12 H 0.003738 0.000011 0.000032 -0.000174 0.000126 0.000001 13 C 4.953295 0.388591 0.389951 0.387881 -0.005725 -0.001583 14 H 0.388591 0.497730 -0.022770 -0.021641 -0.001206 -0.000019 15 H 0.389951 -0.022770 0.490755 -0.020524 0.000176 0.000025 16 H 0.387881 -0.021641 -0.020524 0.469154 0.009679 0.002225 17 C -0.005725 -0.001206 0.000176 0.009679 4.680763 0.792319 18 N -0.001583 -0.000019 0.000025 0.002225 0.792319 6.682899 Mulliken charges: 1 1 N -0.411020 2 C -0.208231 3 H 0.183651 4 H 0.204463 5 H 0.187532 6 C -0.088562 7 H 0.219508 8 H 0.219511 9 C -0.194389 10 H 0.189826 11 H 0.185346 12 H 0.185331 13 C -0.208345 14 H 0.183684 15 H 0.187547 16 H 0.204488 17 C 0.354127 18 N -0.394465 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411020 2 C 0.367415 6 C 0.350457 9 C 0.366114 13 C 0.367373 17 C 0.354127 18 N -0.394465 Electronic spatial extent (au): = 5310.3325 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -16.9139 Y= -13.0167 Z= 2.2870 Tot= 21.4650 Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.8835 YY= 0.5325 ZZ= -45.5987 XY= 45.7495 XZ= -10.6978 YZ= -9.9493 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 31.6110 YY= 7.2601 ZZ= -38.8711 XY= 45.7495 XZ= -10.6978 YZ= -9.9493 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 177.8452 YYY= 218.2274 ZZZ= 131.7909 XYY= 7.0817 XXY= -55.9709 XXZ= 77.3253 XZZ= 177.5390 YZZ= 147.6586 YYZ= 68.7673 XYZ= 44.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2326.4790 YYYY= -1814.0200 ZZZZ= -892.7423 XXXY= -608.2909 XXXZ= -552.8433 YYYX= -853.8448 YYYZ= -434.7661 ZZZX= -528.7045 ZZZY= -448.9825 XXYY= -439.5568 XXZZ= -846.1512 YYZZ= -630.9532 XXYZ= -285.4963 YYXZ= -283.7435 ZZXY= -571.9036 N-N= 3.159057450827D+02 E-N=-1.330070495145D+03 KE= 3.033943512682D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668345 21.960815 2 O -14.515148 21.963300 3 O -10.471393 15.887315 4 O -10.429870 15.884225 5 O -10.424564 15.884691 6 O -10.424553 15.883053 7 O -10.403068 15.874281 8 O -1.214695 1.767791 9 O -1.078757 2.253434 10 O -0.972395 1.571613 11 O -0.940049 1.425660 12 O -0.937387 1.421673 13 O -0.835332 1.536419 14 O -0.744015 1.384183 15 O -0.723671 1.201500 16 O -0.717814 1.173999 17 O -0.669177 1.321360 18 O -0.652238 1.056781 19 O -0.617216 1.177018 20 O -0.608552 1.205920 21 O -0.600364 1.270098 22 O -0.593333 1.182102 23 O -0.591764 1.246111 24 O -0.591126 1.178296 25 O -0.525541 2.046973 26 O -0.508919 1.479368 27 O -0.500471 1.459194 28 V -0.181824 1.690765 29 V -0.141174 1.515191 30 V -0.123806 1.241586 31 V -0.082983 1.576856 32 V -0.078082 1.435681 33 V -0.071075 1.592566 34 V -0.061160 1.451606 35 V -0.041486 1.283423 36 V -0.036922 1.206112 37 V -0.035575 1.382413 38 V -0.020974 0.989769 39 V -0.020236 1.150395 40 V -0.016715 1.457384 41 V 0.004109 1.340143 42 V 0.012925 1.885414 43 V 0.023809 1.118552 44 V 0.033568 1.132143 45 V 0.038973 1.695126 46 V 0.171895 1.422212 47 V 0.278924 1.736752 48 V 0.279575 1.763241 49 V 0.288436 1.831289 50 V 0.293888 1.791393 51 V 0.349917 2.150522 52 V 0.360617 2.219596 53 V 0.393669 2.048293 54 V 0.418938 1.876408 55 V 0.442655 1.889591 56 V 0.471408 2.234013 57 V 0.490436 2.239914 58 V 0.519991 1.883217 59 V 0.526438 2.607482 60 V 0.547537 2.502457 61 V 0.578560 2.330428 62 V 0.588187 2.403449 63 V 0.609406 2.541781 64 V 0.619214 2.195200 65 V 0.636507 2.376523 66 V 0.642055 2.202733 67 V 0.668958 2.491279 68 V 0.681956 2.117191 69 V 0.682476 2.231947 70 V 0.695448 2.260477 71 V 0.714820 2.540991 72 V 0.726547 2.381190 73 V 0.732816 2.464164 74 V 0.745154 2.345473 75 V 0.776220 2.508598 76 V 0.778255 2.644729 77 V 0.801486 2.417179 78 V 0.818589 3.491339 79 V 0.823874 2.292958 80 V 0.997687 2.417563 81 V 1.027476 2.361950 82 V 1.097930 2.726244 83 V 1.246533 2.456837 84 V 1.252815 2.640025 85 V 1.260982 2.517755 86 V 1.263153 2.563605 87 V 1.290627 2.562848 88 V 1.306902 2.577462 89 V 1.344897 2.648041 90 V 1.371037 2.654099 91 V 1.451713 2.820376 92 V 1.523595 2.940756 93 V 1.550301 3.162101 94 V 1.600052 3.231460 95 V 1.609364 3.164521 96 V 1.613800 3.154948 97 V 1.633681 2.951234 98 V 1.657555 3.336794 99 V 1.667023 3.288612 100 V 1.686990 3.372940 101 V 1.689597 3.090512 102 V 1.764038 3.075193 103 V 1.771874 3.178101 104 V 1.815523 2.887075 105 V 1.820052 3.056535 106 V 1.826509 2.875391 107 V 1.838252 3.141202 108 V 1.860195 3.205427 109 V 1.868055 3.299538 110 V 1.890762 3.235175 111 V 1.890907 3.399484 112 V 1.905174 3.356148 113 V 1.908780 3.390837 114 V 1.920291 3.184977 115 V 1.946577 3.321931 116 V 1.971676 3.582583 117 V 2.075322 3.269928 118 V 2.102699 3.508241 119 V 2.112416 3.502427 120 V 2.168311 3.522485 121 V 2.204136 3.374148 122 V 2.213509 3.366005 123 V 2.314508 3.574155 124 V 2.387703 3.698813 125 V 2.407948 3.723027 126 V 2.432900 3.733654 127 V 2.436519 3.608447 128 V 2.455356 3.595573 129 V 2.465555 3.665278 130 V 2.479048 3.830045 131 V 2.494341 3.929316 132 V 2.533534 3.915096 133 V 2.616148 4.493547 134 V 2.655561 3.792798 135 V 2.670434 3.904580 136 V 2.674512 3.899439 137 V 2.711568 4.080440 138 V 2.712356 4.107270 139 V 2.731733 4.215237 140 V 2.768345 4.285488 141 V 2.800234 4.289736 142 V 2.944050 5.217737 143 V 2.998148 5.257792 144 V 3.031269 4.966995 145 V 3.033518 4.946377 146 V 3.150050 5.538985 147 V 3.194213 5.054467 148 V 3.202230 5.058141 149 V 3.219744 5.088171 150 V 3.223453 5.112117 151 V 3.232701 5.216200 152 V 3.298949 5.172237 153 V 3.310945 5.146328 154 V 3.904803 10.327448 155 V 3.973252 10.477802 156 V 4.097313 10.384658 157 V 4.306934 10.109496 158 V 4.322867 10.125465 159 V 4.335505 10.131178 160 V 4.544540 10.579286 Total kinetic energy from orbitals= 3.033943512682D+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]+ Optimisation Storage needed: 77950 in NPA, 103219 in NBO ( 917502200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99950 -14.50012 2 N 1 S Val( 2S) 1.25952 -0.83729 3 N 1 S Ryd( 3S) 0.00071 1.53829 4 N 1 S Ryd( 4S) 0.00001 3.83141 5 N 1 px Val( 2p) 1.35164 -0.51526 6 N 1 px Ryd( 3p) 0.00042 0.81949 7 N 1 py Val( 2p) 1.34780 -0.51518 8 N 1 py Ryd( 3p) 0.00044 0.81257 9 N 1 pz Val( 2p) 1.32417 -0.51402 10 N 1 pz Ryd( 3p) 0.00030 0.76012 11 N 1 dxy Ryd( 3d) 0.00085 1.84128 12 N 1 dxz Ryd( 3d) 0.00082 1.84011 13 N 1 dyz Ryd( 3d) 0.00095 1.97864 14 N 1 dx2y2 Ryd( 3d) 0.00100 2.08342 15 N 1 dz2 Ryd( 3d) 0.00091 2.00488 16 C 2 S Cor( 1S) 1.99946 -10.30174 17 C 2 S Val( 2S) 1.11894 -0.48844 18 C 2 S Ryd( 3S) 0.00134 1.10040 19 C 2 S Ryd( 4S) 0.00001 4.12383 20 C 2 px Val( 2p) 0.76796 -0.27221 21 C 2 px Ryd( 3p) 0.00351 0.39311 22 C 2 py Val( 2p) 1.29097 -0.31204 23 C 2 py Ryd( 3p) 0.00311 0.51852 24 C 2 pz Val( 2p) 1.29654 -0.31298 25 C 2 pz Ryd( 3p) 0.00298 0.52073 26 C 2 dxy Ryd( 3d) 0.00037 1.99257 27 C 2 dxz Ryd( 3d) 0.00036 1.98702 28 C 2 dyz Ryd( 3d) 0.00070 2.18460 29 C 2 dx2y2 Ryd( 3d) 0.00136 2.13406 30 C 2 dz2 Ryd( 3d) 0.00093 2.16928 31 H 3 S Val( 1S) 0.72952 -0.10255 32 H 3 S Ryd( 2S) 0.00050 0.46723 33 H 3 px Ryd( 2p) 0.00013 2.16638 34 H 3 py Ryd( 2p) 0.00032 2.74782 35 H 3 pz Ryd( 2p) 0.00006 2.16326 36 H 4 S Val( 1S) 0.71681 -0.09015 37 H 4 S Ryd( 2S) 0.00062 0.50404 38 H 4 px Ryd( 2p) 0.00013 2.19132 39 H 4 py Ryd( 2p) 0.00013 2.32547 40 H 4 pz Ryd( 2p) 0.00026 2.59591 41 H 5 S Val( 1S) 0.72526 -0.09951 42 H 5 S Ryd( 2S) 0.00048 0.46684 43 H 5 px Ryd( 2p) 0.00012 2.15613 44 H 5 py Ryd( 2p) 0.00012 2.30153 45 H 5 pz Ryd( 2p) 0.00026 2.62210 46 C 6 S Cor( 1S) 1.99915 -10.34206 47 C 6 S Val( 2S) 1.05527 -0.47724 48 C 6 S Ryd( 3S) 0.00201 1.23118 49 C 6 S Ryd( 4S) 0.00004 4.18104 50 C 6 px Val( 2p) 1.24084 -0.34101 51 C 6 px Ryd( 3p) 0.00350 0.61656 52 C 6 py Val( 2p) 1.16247 -0.33384 53 C 6 py Ryd( 3p) 0.00269 0.53666 54 C 6 pz Val( 2p) 0.88397 -0.30717 55 C 6 pz Ryd( 3p) 0.00328 0.46782 56 C 6 dxy Ryd( 3d) 0.00058 1.93796 57 C 6 dxz Ryd( 3d) 0.00070 1.90795 58 C 6 dyz Ryd( 3d) 0.00105 2.00814 59 C 6 dx2y2 Ryd( 3d) 0.00096 2.26053 60 C 6 dz2 Ryd( 3d) 0.00107 2.13318 61 H 7 S Val( 1S) 0.68974 -0.10786 62 H 7 S Ryd( 2S) 0.00091 0.44779 63 H 7 px Ryd( 2p) 0.00008 2.25449 64 H 7 py Ryd( 2p) 0.00037 2.72828 65 H 7 pz Ryd( 2p) 0.00006 2.14792 66 H 8 S Val( 1S) 0.68974 -0.10785 67 H 8 S Ryd( 2S) 0.00092 0.44777 68 H 8 px Ryd( 2p) 0.00040 2.79486 69 H 8 py Ryd( 2p) 0.00006 2.18790 70 H 8 pz Ryd( 2p) 0.00006 2.14789 71 C 9 S Cor( 1S) 1.99946 -10.30720 72 C 9 S Val( 2S) 1.11684 -0.49285 73 C 9 S Ryd( 3S) 0.00127 1.11986 74 C 9 S Ryd( 4S) 0.00001 4.12124 75 C 9 px Val( 2p) 1.22776 -0.31223 76 C 9 px Ryd( 3p) 0.00311 0.49805 77 C 9 py Val( 2p) 1.16651 -0.30769 78 C 9 py Ryd( 3p) 0.00320 0.48275 79 C 9 pz Val( 2p) 0.96005 -0.29233 80 C 9 pz Ryd( 3p) 0.00337 0.44477 81 C 9 dxy Ryd( 3d) 0.00050 1.99761 82 C 9 dxz Ryd( 3d) 0.00056 1.96026 83 C 9 dyz Ryd( 3d) 0.00095 2.07220 84 C 9 dx2y2 Ryd( 3d) 0.00089 2.28164 85 C 9 dz2 Ryd( 3d) 0.00084 2.14911 86 H 10 S Val( 1S) 0.72219 -0.10115 87 H 10 S Ryd( 2S) 0.00046 0.46224 88 H 10 px Ryd( 2p) 0.00008 2.21780 89 H 10 py Ryd( 2p) 0.00010 2.27579 90 H 10 pz Ryd( 2p) 0.00033 2.58498 91 H 11 S Val( 1S) 0.72824 -0.10601 92 H 11 S Ryd( 2S) 0.00051 0.46549 93 H 11 px Ryd( 2p) 0.00040 2.81888 94 H 11 py Ryd( 2p) 0.00005 2.13903 95 H 11 pz Ryd( 2p) 0.00006 2.10638 96 H 12 S Val( 1S) 0.72824 -0.10602 97 H 12 S Ryd( 2S) 0.00051 0.46551 98 H 12 px Ryd( 2p) 0.00008 2.21825 99 H 12 py Ryd( 2p) 0.00037 2.73968 100 H 12 pz Ryd( 2p) 0.00006 2.10634 101 C 13 S Cor( 1S) 1.99946 -10.30175 102 C 13 S Val( 2S) 1.11894 -0.48845 103 C 13 S Ryd( 3S) 0.00134 1.10032 104 C 13 S Ryd( 4S) 0.00001 4.12382 105 C 13 px Val( 2p) 1.23032 -0.30740 106 C 13 px Ryd( 3p) 0.00314 0.50227 107 C 13 py Val( 2p) 0.82865 -0.27686 108 C 13 py Ryd( 3p) 0.00349 0.40934 109 C 13 pz Val( 2p) 1.29653 -0.31298 110 C 13 pz Ryd( 3p) 0.00298 0.52072 111 C 13 dxy Ryd( 3d) 0.00059 1.93946 112 C 13 dxz Ryd( 3d) 0.00045 2.02120 113 C 13 dyz Ryd( 3d) 0.00060 2.15040 114 C 13 dx2y2 Ryd( 3d) 0.00114 2.18721 115 C 13 dz2 Ryd( 3d) 0.00093 2.16927 116 H 14 S Val( 1S) 0.72950 -0.10255 117 H 14 S Ryd( 2S) 0.00050 0.46720 118 H 14 px Ryd( 2p) 0.00039 2.82226 119 H 14 py Ryd( 2p) 0.00006 2.09194 120 H 14 pz Ryd( 2p) 0.00006 2.16327 121 H 15 S Val( 1S) 0.72526 -0.09951 122 H 15 S Ryd( 2S) 0.00048 0.46686 123 H 15 px Ryd( 2p) 0.00008 2.21980 124 H 15 py Ryd( 2p) 0.00016 2.23738 125 H 15 pz Ryd( 2p) 0.00026 2.62259 126 H 16 S Val( 1S) 0.71680 -0.09014 127 H 16 S Ryd( 2S) 0.00062 0.50400 128 H 16 px Ryd( 2p) 0.00008 2.23104 129 H 16 py Ryd( 2p) 0.00018 2.28622 130 H 16 pz Ryd( 2p) 0.00026 2.59537 131 C 17 S Cor( 1S) 1.99940 -10.27352 132 C 17 S Val( 2S) 0.83805 -0.32313 133 C 17 S Ryd( 3S) 0.00738 0.93424 134 C 17 S Ryd( 4S) 0.00029 3.48952 135 C 17 px Val( 2p) 0.96015 -0.26062 136 C 17 px Ryd( 3p) 0.00389 0.49298 137 C 17 py Val( 2p) 0.96942 -0.24448 138 C 17 py Ryd( 3p) 0.00545 0.51722 139 C 17 pz Val( 2p) 0.99112 -0.17090 140 C 17 pz Ryd( 3p) 0.01411 0.55899 141 C 17 dxy Ryd( 3d) 0.00020 1.83949 142 C 17 dxz Ryd( 3d) 0.00046 2.21741 143 C 17 dyz Ryd( 3d) 0.00046 2.41287 144 C 17 dx2y2 Ryd( 3d) 0.00035 1.80814 145 C 17 dz2 Ryd( 3d) 0.00059 2.39329 146 N 18 S Cor( 1S) 1.99966 -14.24950 147 N 18 S Val( 2S) 1.59681 -0.75082 148 N 18 S Ryd( 3S) 0.00415 1.73394 149 N 18 S Ryd( 4S) 0.00000 3.91906 150 N 18 px Val( 2p) 1.09428 -0.30826 151 N 18 px Ryd( 3p) 0.00054 0.65048 152 N 18 py Val( 2p) 1.12978 -0.31174 153 N 18 py Ryd( 3p) 0.00085 0.64958 154 N 18 pz Val( 2p) 1.34497 -0.32772 155 N 18 pz Ryd( 3p) 0.00132 0.64373 156 N 18 dxy Ryd( 3d) 0.00122 1.66778 157 N 18 dxz Ryd( 3d) 0.00341 1.82668 158 N 18 dyz Ryd( 3d) 0.00376 1.97756 159 N 18 dx2y2 Ryd( 3d) 0.00126 1.63351 160 N 18 dz2 Ryd( 3d) 0.00423 1.88579 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.28903 1.99950 5.28313 0.00641 7.28903 C 2 -0.48854 1.99946 4.47441 0.01468 6.48854 H 3 0.26947 0.00000 0.72952 0.00101 0.73053 H 4 0.28206 0.00000 0.71681 0.00113 0.71794 H 5 0.27376 0.00000 0.72526 0.00098 0.72624 C 6 -0.35759 1.99915 4.34255 0.01589 6.35759 H 7 0.30883 0.00000 0.68974 0.00143 0.69117 H 8 0.30883 0.00000 0.68974 0.00143 0.69117 C 9 -0.48531 1.99946 4.47116 0.01468 6.48531 H 10 0.27685 0.00000 0.72219 0.00096 0.72315 H 11 0.27075 0.00000 0.72824 0.00101 0.72925 H 12 0.27074 0.00000 0.72824 0.00101 0.72926 C 13 -0.48858 1.99946 4.47444 0.01468 6.48858 H 14 0.26949 0.00000 0.72950 0.00101 0.73051 H 15 0.27376 0.00000 0.72526 0.00098 0.72624 H 16 0.28207 0.00000 0.71680 0.00113 0.71793 C 17 0.20867 1.99940 3.75874 0.03319 5.79133 N 18 -0.18623 1.99966 5.16584 0.02074 7.18623 ======================================================================= * Total * 1.00000 13.99608 39.87159 0.13233 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87159 ( 99.6790% of 40) Natural Minimal Basis 53.86767 ( 99.7549% of 54) Natural Rydberg Basis 0.13233 ( 0.2451% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.26)2p( 4.02) C 2 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.72) H 5 1S( 0.73) C 6 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 7 1S( 0.69) H 8 1S( 0.69) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.72) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.72) C 17 [core]2S( 0.84)2p( 2.92)3S( 0.01)3p( 0.02) N 18 [core]2S( 1.60)2p( 3.57)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 53.68735 0.31265 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69129 ( 99.228% of 40) ================== ============================ Total Lewis 53.68735 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23955 ( 0.444% of 54) Rydberg non-Lewis 0.07310 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31265 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98447) BD ( 1) N 1 - C 2 ( 66.88%) 0.8178* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.8638 -0.0002 -0.0029 0.0011 -0.0081 -0.0012 0.0006 -0.0001 0.0001 -0.0152 0.0086 ( 33.12%) 0.5755* C 2 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.8911 -0.0394 -0.0014 0.0011 0.0177 -0.0011 -0.0002 0.0015 0.0002 -0.0357 0.0204 2. (1.97747) BD ( 1) N 1 - C 6 ( 64.52%) 0.8033* N 1 s( 24.08%)p 3.15( 75.88%)d 0.00( 0.04%) 0.0000 0.4907 -0.0010 0.0003 0.2804 0.0023 0.3962 0.0032 -0.7233 0.0017 0.0049 -0.0090 -0.0127 -0.0017 0.0103 ( 35.48%) 0.5956* C 6 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0205 0.0000 -0.3074 -0.0083 -0.4345 -0.0117 0.7115 0.0268 0.0130 -0.0181 -0.0256 -0.0046 0.0155 3. (1.98350) BD ( 1) N 1 - C 9 ( 66.64%) 0.8163* N 1 s( 25.21%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5021 0.0001 0.0000 0.3005 -0.0023 0.4255 -0.0032 0.6900 0.0018 0.0061 0.0086 0.0121 -0.0022 0.0076 ( 33.36%) 0.5776* C 9 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.3062 -0.0147 -0.4337 -0.0208 -0.7137 -0.0285 0.0121 0.0193 0.0274 -0.0043 0.0191 4. (1.98448) BD ( 1) N 1 - C 13 ( 66.88%) 0.8178* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 -0.2908 0.0011 0.8133 0.0002 -0.0087 -0.0012 0.0100 0.0002 -0.0001 0.0114 0.0086 ( 33.12%) 0.5755* C 13 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.2959 0.0142 -0.8406 -0.0367 0.0184 -0.0011 0.0223 -0.0003 0.0015 0.0278 0.0204 5. (1.99102) BD ( 1) C 2 - H 3 ( 63.48%) 0.7967* C 2 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.2585 -0.0240 0.8174 -0.0137 -0.0052 0.0010 -0.0077 -0.0001 -0.0003 -0.0186 -0.0112 ( 36.52%) 0.6043* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0116 -0.0201 0.0000 6. (1.98996) BD ( 1) C 2 - H 4 ( 64.14%) 0.8009* C 2 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.2730 -0.0226 -0.4171 0.0073 -0.6937 0.0144 0.0043 0.0071 0.0162 -0.0043 0.0126 ( 35.86%) 0.5989* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0115 0.0105 0.0175 7. (1.98976) BD ( 1) C 2 - H 5 ( 63.66%) 0.7979* C 2 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.2430 -0.0224 -0.3963 0.0064 0.7194 -0.0126 0.0033 -0.0060 -0.0160 -0.0042 0.0142 ( 36.34%) 0.6028* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0109 0.0099 -0.0179 8. (1.97039) BD ( 1) C 6 - H 7 ( 65.40%) 0.8087* C 6 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 -0.2962 0.0221 0.8053 -0.0022 0.0380 -0.0153 -0.0142 0.0009 0.0012 -0.0122 -0.0102 ( 34.60%) 0.5882* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0059 -0.0228 0.0011 9. (1.97039) BD ( 1) C 6 - H 8 ( 65.40%) 0.8087* C 6 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 0.8580 -0.0095 -0.0103 0.0201 0.0386 -0.0153 -0.0034 0.0009 0.0013 0.0184 -0.0102 ( 34.60%) 0.5882* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0235 -0.0020 0.0011 10. (1.98886) BD ( 1) C 6 - C 17 ( 51.35%) 0.7166* C 6 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5196 0.0093 -0.0016 0.2829 -0.0066 0.4009 -0.0093 0.6988 0.0124 -0.0078 -0.0129 -0.0183 0.0028 -0.0109 ( 48.65%) 0.6975* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 -0.7202 -0.0407 -0.0020 -0.2163 -0.0045 -0.3066 -0.0063 -0.5816 0.0138 -0.0042 -0.0081 -0.0114 0.0015 -0.0134 11. (1.98974) BD ( 1) C 9 - H 10 ( 63.82%) 0.7988* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 -0.2884 0.0146 -0.4073 0.0206 0.6962 0.0082 0.0078 -0.0113 -0.0160 -0.0028 0.0075 ( 36.18%) 0.6015* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0056 0.0079 -0.0210 12. (1.99104) BD ( 1) C 9 - H 11 ( 63.55%) 0.7972* C 9 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.8559 -0.0052 -0.0137 0.0128 -0.0344 0.0241 -0.0027 -0.0051 -0.0001 0.0193 -0.0110 ( 36.45%) 0.6037* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0229 -0.0017 -0.0035 13. (1.99104) BD ( 1) C 9 - H 12 ( 63.55%) 0.7972* C 9 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.2983 0.0138 0.8023 -0.0007 -0.0350 0.0241 -0.0142 0.0016 -0.0049 -0.0133 -0.0110 ( 36.45%) 0.6037* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0060 -0.0221 -0.0035 14. (1.99102) BD ( 1) C 13 - H 14 ( 63.48%) 0.7968* C 13 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.8568 -0.0049 0.0288 -0.0272 -0.0054 0.0010 0.0057 -0.0003 -0.0002 0.0193 -0.0112 ( 36.52%) 0.6043* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0228 0.0042 0.0000 15. (1.98975) BD ( 1) C 13 - H 15 ( 63.66%) 0.7979* C 13 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.2924 0.0135 -0.3607 -0.0190 0.7197 -0.0125 0.0052 -0.0131 -0.0110 0.0012 0.0142 ( 36.34%) 0.6028* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0057 0.0136 -0.0179 16. (1.98996) BD ( 1) C 13 - H 16 ( 64.14%) 0.8009* C 13 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.3023 0.0144 -0.3971 -0.0189 -0.6933 0.0144 0.0060 0.0129 0.0121 0.0007 0.0126 ( 35.86%) 0.5988* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0061 0.0143 0.0175 17. (1.99595) BD ( 1) C 17 - N 18 ( 42.68%) 0.6533* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 -0.2420 -0.0193 -0.3429 -0.0273 -0.5830 -0.0556 0.0050 0.0073 0.0104 -0.0018 0.0076 ( 57.32%) 0.7571* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.2306 0.0030 0.3268 0.0042 0.6204 0.0063 0.0149 0.0274 0.0388 -0.0053 0.0332 18. (1.98640) BD ( 2) C 17 - N 18 ( 47.13%) 0.6865* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.8163 -0.0130 -0.5770 0.0092 0.0005 0.0000 -0.0052 -0.0143 0.0101 -0.0147 0.0000 ( 52.87%) 0.7271* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.8148 0.0117 -0.5760 -0.0083 0.0005 0.0000 0.0115 0.0438 -0.0309 0.0325 0.0001 19. (1.96827) BD ( 3) C 17 - N 18 ( 49.36%) 0.7026* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0255 -0.0157 -0.0026 0.4768 -0.0114 0.6739 -0.0161 -0.5628 0.0111 -0.0100 -0.0033 -0.0047 0.0035 0.0162 ( 50.64%) 0.7116* N 18 s( 0.03%)p99.99( 99.57%)d15.41( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.4796 0.0078 0.6780 0.0110 -0.5529 -0.0075 0.0272 0.0147 0.0208 -0.0096 -0.0506 20. (1.99950) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99945) CR ( 1) C 2 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 22. (1.99915) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (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 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99945) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99940) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99965) CR ( 1) N 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.96784) LP ( 1) N 18 s( 54.91%)p 0.82( 45.03%)d 0.00( 0.07%) -0.0007 0.7407 0.0204 -0.0002 -0.2199 0.0100 -0.3116 0.0141 -0.5514 0.0213 -0.0061 -0.0120 -0.0169 0.0022 -0.0137 28. (0.00075) RY*( 1) N 1 s( 71.74%)p 0.10( 6.94%)d 0.30( 21.32%) 0.0000 0.0011 0.8470 -0.0029 0.0005 0.1152 0.0001 0.1189 -0.0045 0.2049 0.3002 0.0698 0.1738 -0.0883 -0.2832 29. (0.00075) RY*( 2) N 1 s( 0.20%)p99.99( 23.83%)d99.99( 75.97%) 0.0000 0.0001 0.0449 -0.0002 -0.0057 -0.3935 0.0041 0.2886 -0.0003 0.0104 -0.0950 0.6627 -0.4564 -0.3210 -0.0143 30. (0.00068) RY*( 3) N 1 s( 14.61%)p 0.02( 0.23%)d 5.83( 85.16%) 0.0000 0.0008 0.3816 0.0224 0.0041 -0.0219 0.0059 -0.0299 -0.0017 -0.0301 -0.8520 0.0554 0.0788 0.2996 0.1632 31. (0.00065) RY*( 4) N 1 s( 0.00%)p 1.00( 10.02%)d 8.98( 89.98%) 0.0000 0.0000 0.0017 0.0000 0.0133 0.2583 -0.0094 -0.1823 0.0000 0.0001 0.2634 0.4260 -0.3002 0.7476 0.0004 32. (0.00061) RY*( 5) N 1 s( 5.11%)p 7.66( 39.13%)d10.91( 55.76%) 0.0000 0.0008 0.2231 -0.0363 -0.0079 -0.3068 -0.0113 -0.4342 -0.0086 -0.3293 0.2562 0.1784 0.2543 -0.0905 0.6223 33. (0.00057) RY*( 6) N 1 s( 6.32%)p 0.41( 2.62%)d14.42( 91.07%) 0.0000 0.0000 0.2504 0.0208 -0.0053 0.0774 -0.0074 0.1097 0.0196 0.0875 0.0850 -0.4829 -0.6828 -0.0297 0.4507 34. (0.00040) RY*( 7) N 1 s( 1.66%)p32.29( 53.56%)d27.00( 44.79%) 0.0000 0.0003 0.1155 -0.0570 0.0061 -0.4017 0.0086 -0.5687 0.0033 -0.2251 -0.0525 -0.2287 -0.3245 0.0187 -0.5359 35. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 66.15%)d 0.51( 33.85%) 0.0000 0.0000 0.0000 0.0000 -0.0075 0.6639 0.0053 -0.4697 0.0000 0.0010 -0.1695 0.2299 -0.1624 -0.4802 0.0006 36. (0.00021) RY*( 9) N 1 s( 0.92%)p99.99( 97.21%)d 2.02( 1.86%) 0.0000 0.0031 0.0956 0.0096 0.0011 0.2471 0.0016 0.3479 0.0033 -0.8888 0.0231 -0.0335 -0.0475 -0.0087 -0.1210 37. (0.00001) RY*(10) N 1 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 38. (0.00309) RY*( 1) C 2 s( 0.07%)p99.99( 91.05%)d99.99( 8.87%) 0.0000 -0.0007 0.0270 -0.0017 0.0012 -0.0285 -0.0206 -0.9534 -0.0009 -0.0189 -0.2863 -0.0175 -0.0028 -0.0382 -0.0707 39. (0.00283) RY*( 2) C 2 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0072 -0.0035 -0.0007 0.0203 -0.0001 -0.0222 0.0229 0.9533 -0.0062 0.2861 0.0872 0.0047 -0.0121 40. (0.00149) RY*( 3) C 2 s( 59.57%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7718 0.0035 0.0464 -0.6203 0.0003 0.0337 -0.0001 0.0170 0.0195 -0.0292 -0.0108 0.1124 -0.0448 41. (0.00029) RY*( 4) C 2 s( 37.64%)p 1.56( 58.68%)d 0.10( 3.68%) 0.0000 0.0167 0.5870 0.1777 -0.0354 0.7650 0.0005 -0.0076 0.0011 -0.0158 0.0122 -0.0227 0.0024 0.1546 -0.1105 42. (0.00001) RY*( 5) C 2 s( 0.64%)p12.96( 8.26%)d99.99( 91.11%) 43. (0.00002) RY*( 6) C 2 s( 1.15%)p 7.56( 8.67%)d78.64( 90.18%) 44. (0.00002) RY*( 7) C 2 s( 4.42%)p 0.11( 0.48%)d21.52( 95.10%) 45. (0.00001) RY*( 8) C 2 s( 0.02%)p19.12( 0.30%)d99.99( 99.69%) 46. (0.00002) RY*( 9) C 2 s( 2.80%)p 0.24( 0.68%)d34.53( 96.53%) 47. (0.00000) RY*(10) C 2 s( 93.67%)p 0.03( 2.37%)d 0.04( 3.96%) 48. (0.00050) RY*( 1) H 3 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0272 0.0322 -0.0027 49. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 50. (0.00006) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 51. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 52. (0.00062) RY*( 1) H 4 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0335 -0.0180 0.0166 53. (0.00005) RY*( 2) H 4 s( 0.01%)p99.99( 99.99%) 54. (0.00006) RY*( 3) H 4 s( 0.13%)p99.99( 99.87%) 55. (0.00001) RY*( 4) H 4 s( 0.09%)p99.99( 99.91%) 56. (0.00048) RY*( 1) H 5 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0266 -0.0169 0.0312 57. (0.00005) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 58. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 59. (0.00000) RY*( 4) H 5 s( 0.25%)p99.99( 99.75%) 60. (0.00384) RY*( 1) C 6 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0001 0.0000 0.0265 0.7788 -0.0187 -0.5502 0.0000 0.0006 -0.0917 0.0971 -0.0687 -0.2591 0.0002 61. (0.00324) RY*( 2) C 6 s( 0.73%)p99.99( 88.44%)d14.89( 10.83%) 0.0000 -0.0011 0.0801 0.0293 -0.0104 -0.3009 -0.0147 -0.4268 0.0094 -0.7819 0.0790 -0.0531 -0.0754 -0.0280 -0.3045 62. (0.00182) RY*( 3) C 6 s( 87.80%)p 0.12( 10.34%)d 0.02( 1.86%) 0.0000 0.0025 0.9370 0.0108 -0.0157 0.1785 -0.0222 0.2527 0.0174 -0.0810 0.0848 0.0429 0.0607 -0.0300 -0.0706 63. (0.00064) RY*( 4) C 6 s( 1.69%)p30.70( 51.96%)d27.38( 46.34%) 0.0000 0.0128 0.1261 -0.0294 0.0011 -0.2829 0.0016 -0.4000 -0.0068 0.5287 0.1037 0.2086 0.2947 -0.0371 -0.5666 64. (0.00038) RY*( 5) C 6 s( 1.09%)p 4.73( 5.17%)d85.71( 93.74%) 0.0000 0.0033 0.1045 -0.0020 0.0122 -0.1347 0.0010 -0.1484 -0.0140 0.1059 -0.1497 -0.7935 0.3008 -0.4121 0.1584 65. (0.00037) RY*( 6) C 6 s( 7.17%)p 4.68( 33.54%)d 8.27( 59.29%) 0.0000 0.0084 0.2676 -0.0050 0.0087 -0.2866 0.0186 -0.4217 -0.0358 0.2715 0.0500 -0.0518 -0.6284 0.1641 0.4072 66. (0.00004) RY*( 7) C 6 s( 0.67%)p15.46( 10.30%)d99.99( 89.04%) 67. (0.00003) RY*( 8) C 6 s( 97.34%)p 0.00( 0.17%)d 0.03( 2.49%) 68. (0.00001) RY*( 9) C 6 s( 0.33%)p24.40( 8.14%)d99.99( 91.53%) 69. (0.00001) RY*(10) C 6 s( 3.14%)p 0.40( 1.25%)d30.49( 95.62%) 70. (0.00094) RY*( 1) H 7 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 -0.0790 0.0095 -0.1180 71. (0.00005) RY*( 2) H 7 s( 0.51%)p99.99( 99.49%) 72. (0.00005) RY*( 3) H 7 s( 1.28%)p77.03( 98.72%) 73. (0.00001) RY*( 4) H 7 s( 0.29%)p99.99( 99.71%) 74. (0.00094) RY*( 1) H 8 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 0.0354 -0.0713 -0.1179 75. (0.00005) RY*( 2) H 8 s( 0.59%)p99.99( 99.41%) 76. (0.00005) RY*( 3) H 8 s( 1.20%)p82.30( 98.80%) 77. (0.00001) RY*( 4) H 8 s( 0.29%)p99.99( 99.71%) 78. (0.00310) RY*( 1) C 9 s( 0.00%)p 1.00( 91.11%)d 0.10( 8.89%) 0.0000 0.0025 0.0058 -0.0008 0.0101 0.4406 0.0141 0.6182 -0.0156 -0.5782 -0.0639 -0.0726 -0.1014 0.0219 0.2623 79. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 0.0000 0.0000 0.0168 0.7747 -0.0120 -0.5503 0.0001 0.0020 -0.0829 -0.1517 0.1076 -0.2347 -0.0009 80. (0.00137) RY*( 3) C 9 s( 61.05%)p 0.61( 37.07%)d 0.03( 1.88%) 0.0000 -0.0070 0.7813 0.0068 -0.0159 0.2077 -0.0225 0.2942 -0.0344 0.4889 0.0420 0.0595 0.0842 -0.0149 0.0787 81. (0.00027) RY*( 4) C 9 s( 36.53%)p 1.66( 60.48%)d 0.08( 2.99%) 0.0000 0.0170 0.5738 0.1891 0.0124 -0.2774 0.0176 -0.3929 0.0277 -0.6102 0.0377 0.0749 0.1061 -0.0134 0.1068 82. (0.00001) RY*( 5) C 9 s( 0.98%)p 1.21( 1.19%)d99.67( 97.83%) 83. (0.00001) RY*( 6) C 9 s( 1.18%)p 2.57( 3.02%)d81.53( 95.81%) 84. (0.00002) RY*( 7) C 9 s( 2.36%)p 1.10( 2.60%)d40.22( 95.04%) 85. (0.00001) RY*( 8) C 9 s( 0.11%)p47.41( 5.38%)d99.99( 94.51%) 86. (0.00001) RY*( 9) C 9 s( 1.95%)p 3.51( 6.83%)d46.85( 91.22%) 87. (0.00000) RY*(10) C 9 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 88. (0.00046) RY*( 1) H 10 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0107 -0.0151 0.0386 89. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 90. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 92. (0.00051) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0400 -0.0025 0.0215 93. (0.00005) RY*( 2) H 11 s( 0.01%)p 1.00( 99.99%) 94. (0.00005) RY*( 3) H 11 s( 0.01%)p99.99( 99.99%) 95. (0.00000) RY*( 4) H 11 s( 0.24%)p99.99( 99.76%) 96. (0.00051) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0158 0.0368 0.0215 97. (0.00005) RY*( 2) H 12 s( 0.01%)p 1.00( 99.99%) 98. (0.00005) RY*( 3) H 12 s( 0.01%)p99.99( 99.99%) 99. (0.00000) RY*( 4) H 12 s( 0.24%)p99.99( 99.76%) 100. (0.00309) RY*( 1) C 13 s( 0.07%)p99.99( 91.05%)d99.99( 8.88%) 0.0000 -0.0007 0.0270 -0.0017 -0.0198 -0.8892 -0.0058 -0.3449 -0.0010 -0.0196 -0.1986 0.0034 -0.0176 0.2098 -0.0706 101. (0.00283) RY*( 2) C 13 s( 0.01%)p 1.00( 91.02%)d 0.10( 8.97%) 0.0000 -0.0015 0.0070 -0.0035 0.0001 -0.0287 -0.0006 0.0122 0.0229 0.9533 -0.0081 -0.0132 0.2988 0.0002 -0.0125 102. (0.00148) RY*( 3) C 13 s( 59.55%)p 0.65( 38.85%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 -0.0152 0.2387 0.0439 -0.5737 -0.0001 0.0177 -0.0555 -0.0004 -0.0313 -0.0996 -0.0447 103. (0.00029) RY*( 4) C 13 s( 37.66%)p 1.56( 58.67%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1777 0.0122 -0.2623 -0.0332 0.7186 0.0011 -0.0163 -0.0877 0.0099 -0.0208 -0.1278 -0.1105 104. (0.00002) RY*( 5) C 13 s( 2.46%)p 1.64( 4.03%)d37.99( 93.51%) 105. (0.00002) RY*( 6) C 13 s( 1.15%)p 7.54( 8.67%)d78.45( 90.18%) 106. (0.00001) RY*( 7) C 13 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 107. (0.00002) RY*( 8) C 13 s( 2.44%)p 1.91( 4.67%)d38.03( 92.88%) 108. (0.00002) RY*( 9) C 13 s( 2.93%)p 0.25( 0.72%)d32.87( 96.35%) 109. (0.00000) RY*(10) C 13 s( 93.70%)p 0.03( 2.37%)d 0.04( 3.93%) 110. (0.00050) RY*( 1) H 14 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0394 -0.0149 -0.0027 111. (0.00005) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 112. (0.00006) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 114. (0.00048) RY*( 1) H 15 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0071 -0.0307 0.0312 115. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 116. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 117. (0.00000) RY*( 4) H 15 s( 0.25%)p99.99( 99.75%) 118. (0.00062) RY*( 1) H 16 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0059 -0.0376 0.0166 119. (0.00005) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 120. (0.00006) RY*( 3) H 16 s( 0.14%)p99.99( 99.86%) 121. (0.00001) RY*( 4) H 16 s( 0.09%)p99.99( 99.91%) 122. (0.01850) RY*( 1) C 17 s( 17.98%)p 4.53( 81.39%)d 0.03( 0.63%) 0.0000 0.0440 0.4154 -0.0725 -0.0173 0.2921 -0.0245 0.4139 -0.0557 0.7438 0.0160 0.0338 0.0479 -0.0057 0.0505 123. (0.00266) RY*( 2) C 17 s( 0.00%)p 1.00( 85.44%)d 0.17( 14.56%) 0.0000 0.0000 0.0003 0.0001 -0.0193 -0.7544 0.0136 0.5336 0.0000 -0.0008 -0.0832 -0.2363 0.1669 -0.2345 -0.0003 124. (0.00211) RY*( 3) C 17 s( 15.16%)p 5.24( 79.44%)d 0.36( 5.40%) 0.0000 -0.0184 0.3819 0.0735 0.0074 0.3619 0.0105 0.5107 -0.0354 -0.6334 0.0818 0.0724 0.1020 -0.0288 -0.1756 125. (0.00086) RY*( 4) C 17 s( 67.52%)p 0.32( 21.74%)d 0.16( 10.73%) 0.0000 -0.0087 0.7567 0.3202 -0.0112 -0.2645 -0.0158 -0.3746 -0.0260 -0.0781 -0.1202 -0.1152 -0.1629 0.0428 0.2264 126. (0.00009) RY*( 5) C 17 s( 66.83%)p 0.06( 4.04%)d 0.44( 29.12%) 127. (0.00003) RY*( 6) C 17 s( 0.00%)p 1.00( 7.01%)d13.26( 92.99%) 128. (0.00002) RY*( 7) C 17 s( 27.85%)p 0.10( 2.89%)d 2.49( 69.26%) 129. (0.00001) RY*( 8) C 17 s( 2.46%)p 3.43( 8.42%)d36.28( 89.12%) 130. (0.00000) RY*( 9) C 17 s( 0.44%)p 3.74( 1.63%)d99.99( 97.94%) 131. (0.00001) RY*(10) C 17 s( 1.69%)p 4.85( 8.22%)d53.17( 90.09%) 132. (0.00222) RY*( 1) N 18 s( 72.04%)p 0.38( 27.08%)d 0.01( 0.89%) 0.0000 0.0254 0.8482 0.0179 0.0126 -0.2312 0.0179 -0.3274 0.0290 -0.3299 -0.0022 -0.0302 -0.0429 0.0008 -0.0781 133. (0.00016) RY*( 2) N 18 s( 21.23%)p 2.90( 61.55%)d 0.81( 17.22%) 0.0000 -0.0221 0.4449 -0.1178 0.0007 0.1391 0.0010 0.1974 0.0033 0.7464 0.1382 0.2020 0.2862 -0.0491 0.1673 134. (0.00002) RY*( 3) N 18 s( 6.61%)p12.59( 83.28%)d 1.53( 10.11%) 135. (0.00000) RY*( 4) N 18 s( 95.95%)p 0.04( 3.97%)d 0.00( 0.09%) 136. (0.00001) RY*( 5) N 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 137. (0.00000) RY*( 6) N 18 s( 0.44%)p 3.24( 1.43%)d99.99( 98.13%) 138. (0.00000) RY*( 7) N 18 s( 0.84%)p 4.81( 4.04%)d99.99( 95.12%) 139. (0.00000) RY*( 8) N 18 s( 2.27%)p 4.84( 10.99%)d38.21( 86.74%) 140. (0.00000) RY*( 9) N 18 s( 0.05%)p 5.32( 0.27%)d99.99( 99.68%) 141. (0.00000) RY*(10) N 18 s( 0.49%)p17.95( 8.72%)d99.99( 90.79%) 142. (0.01787) BD*( 1) N 1 - C 2 ( 33.12%) 0.5755* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 -0.8638 0.0002 0.0029 -0.0011 0.0081 0.0012 -0.0006 0.0001 -0.0001 0.0152 -0.0086 ( 66.88%) -0.8178* C 2 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 0.8911 0.0394 0.0014 -0.0011 -0.0177 0.0011 0.0002 -0.0015 -0.0002 0.0357 -0.0204 143. (0.04331) BD*( 1) N 1 - C 6 ( 35.48%) 0.5956* N 1 s( 24.08%)p 3.15( 75.88%)d 0.00( 0.04%) 0.0000 -0.4907 0.0010 -0.0003 -0.2804 -0.0023 -0.3962 -0.0032 0.7233 -0.0017 -0.0049 0.0090 0.0127 0.0017 -0.0103 ( 64.52%) -0.8033* C 6 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 -0.4557 0.0205 0.0000 0.3074 0.0083 0.4345 0.0117 -0.7115 -0.0268 -0.0130 0.0181 0.0256 0.0046 -0.0155 144. (0.01630) BD*( 1) N 1 - C 9 ( 33.36%) 0.5776* N 1 s( 25.21%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5021 -0.0001 0.0000 -0.3005 0.0023 -0.4255 0.0032 -0.6900 -0.0018 -0.0061 -0.0086 -0.0121 0.0022 -0.0076 ( 66.64%) -0.8163* C 9 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 0.3062 0.0147 0.4337 0.0208 0.7137 0.0285 -0.0121 -0.0193 -0.0274 0.0043 -0.0191 145. (0.01787) BD*( 1) N 1 - C 13 ( 33.12%) 0.5755* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 0.2908 -0.0011 -0.8133 -0.0002 0.0087 0.0012 -0.0100 -0.0002 0.0001 -0.0114 -0.0086 ( 66.88%) -0.8178* C 13 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 -0.2959 -0.0142 0.8406 0.0367 -0.0184 0.0011 -0.0223 0.0003 -0.0015 -0.0278 -0.0204 146. (0.00444) BD*( 1) C 2 - H 3 ( 36.52%) 0.6043* C 2 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 0.2585 0.0240 -0.8174 0.0137 0.0052 -0.0010 0.0077 0.0001 0.0003 0.0186 0.0112 ( 63.48%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0116 0.0201 0.0000 147. (0.00556) BD*( 1) C 2 - H 4 ( 35.86%) 0.5989* C 2 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.2730 0.0226 0.4171 -0.0073 0.6937 -0.0144 -0.0043 -0.0071 -0.0162 0.0043 -0.0126 ( 64.14%) -0.8009* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0115 -0.0105 -0.0175 148. (0.00412) BD*( 1) C 2 - H 5 ( 36.34%) 0.6028* C 2 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.2430 0.0224 0.3963 -0.0064 -0.7194 0.0126 -0.0033 0.0060 0.0160 0.0042 -0.0142 ( 63.66%) -0.7979* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0109 -0.0099 0.0179 149. (0.01270) BD*( 1) C 6 - H 7 ( 34.60%) 0.5882* C 6 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 0.2962 -0.0221 -0.8053 0.0022 -0.0380 0.0153 0.0142 -0.0009 -0.0012 0.0122 0.0102 ( 65.40%) -0.8087* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0059 0.0228 -0.0011 150. (0.01270) BD*( 1) C 6 - H 8 ( 34.60%) 0.5882* C 6 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 -0.8580 0.0095 0.0103 -0.0201 -0.0386 0.0153 0.0034 -0.0009 -0.0013 -0.0184 0.0102 ( 65.40%) -0.8087* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0235 0.0020 -0.0011 151. (0.02336) BD*( 1) C 6 - C 17 ( 48.65%) 0.6975* C 6 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5196 -0.0093 0.0016 -0.2829 0.0066 -0.4009 0.0093 -0.6988 -0.0124 0.0078 0.0129 0.0183 -0.0028 0.0109 ( 51.35%) -0.7166* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 0.7202 0.0407 0.0020 0.2163 0.0045 0.3066 0.0063 0.5816 -0.0138 0.0042 0.0081 0.0114 -0.0015 0.0134 152. (0.00406) BD*( 1) C 9 - H 10 ( 36.18%) 0.6015* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 0.2884 -0.0146 0.4073 -0.0206 -0.6962 -0.0082 -0.0078 0.0113 0.0160 0.0028 -0.0075 ( 63.82%) -0.7988* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0056 -0.0079 0.0210 153. (0.00470) BD*( 1) C 9 - H 11 ( 36.45%) 0.6037* C 9 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.8559 0.0052 0.0137 -0.0128 0.0344 -0.0241 0.0027 0.0051 0.0001 -0.0193 0.0110 ( 63.55%) -0.7972* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0229 0.0017 0.0035 154. (0.00470) BD*( 1) C 9 - H 12 ( 36.45%) 0.6037* C 9 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.2983 -0.0138 -0.8023 0.0007 0.0350 -0.0241 0.0142 -0.0016 0.0049 0.0133 0.0110 ( 63.55%) -0.7972* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0060 0.0221 0.0035 155. (0.00444) BD*( 1) C 13 - H 14 ( 36.52%) 0.6043* C 13 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 -0.8568 0.0049 -0.0288 0.0272 0.0054 -0.0010 -0.0057 0.0003 0.0002 -0.0193 0.0112 ( 63.48%) -0.7968* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0228 -0.0042 0.0000 156. (0.00412) BD*( 1) C 13 - H 15 ( 36.34%) 0.6028* C 13 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.2924 -0.0135 0.3607 0.0190 -0.7197 0.0125 -0.0052 0.0131 0.0110 -0.0012 -0.0142 ( 63.66%) -0.7979* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0057 -0.0136 0.0179 157. (0.00555) BD*( 1) C 13 - H 16 ( 35.86%) 0.5988* C 13 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.3023 -0.0144 0.3971 0.0189 0.6933 -0.0144 -0.0060 -0.0129 -0.0121 -0.0007 -0.0126 ( 64.14%) -0.8009* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0061 -0.0143 -0.0175 158. (0.00989) BD*( 1) C 17 - N 18 ( 57.32%) 0.7571* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 -0.2420 -0.0193 -0.3429 -0.0273 -0.5830 -0.0556 0.0050 0.0073 0.0104 -0.0018 0.0076 ( 42.68%) -0.6533* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.2306 0.0030 0.3268 0.0042 0.6204 0.0063 0.0149 0.0274 0.0388 -0.0053 0.0332 159. (0.02867) BD*( 2) C 17 - N 18 ( 52.87%) 0.7271* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.8163 -0.0130 -0.5770 0.0092 0.0005 0.0000 -0.0052 -0.0143 0.0101 -0.0147 0.0000 ( 47.13%) -0.6865* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.8148 0.0117 -0.5760 -0.0083 0.0005 0.0000 0.0115 0.0438 -0.0309 0.0325 0.0001 160. (0.01520) BD*( 3) C 17 - N 18 ( 50.64%) 0.7116* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0255 -0.0157 -0.0026 0.4768 -0.0114 0.6739 -0.0161 -0.5628 0.0111 -0.0100 -0.0033 -0.0047 0.0035 0.0162 ( 49.36%) -0.7026* N 18 s( 0.03%)p99.99( 99.57%)d15.41( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.4796 0.0078 0.6780 0.0110 -0.5529 -0.0075 0.0272 0.0147 0.0208 -0.0096 -0.0506 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 ======================================================================================== 2. BD ( 1) N 1 - C 6 144.9 54.7 -- -- -- 36.5 234.7 1.4 17. BD ( 1) C 17 - N 18 145.7 234.8 144.6 234.8 1.0 32.9 54.8 1.5 18. BD ( 2) C 17 - N 18 145.7 234.8 90.0 324.7 90.0 90.0 324.7 90.0 19. BD ( 3) C 17 - N 18 145.7 234.8 124.4 54.7 90.0 123.6 54.7 89.2 27. LP ( 1) N 18 -- -- 145.5 234.8 -- -- -- -- 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) N 1 - C 2 / 60. RY*( 1) C 6 1.22 1.81 0.042 1. BD ( 1) N 1 - C 2 / 79. RY*( 2) C 9 0.94 1.60 0.035 1. BD ( 1) N 1 - C 2 /100. RY*( 1) C 13 1.27 1.59 0.040 1. BD ( 1) N 1 - C 2 /143. BD*( 1) N 1 - C 6 0.56 0.94 0.021 1. BD ( 1) N 1 - C 2 /144. BD*( 1) N 1 - C 9 0.71 0.96 0.023 1. BD ( 1) N 1 - C 2 /145. BD*( 1) N 1 - C 13 0.64 0.96 0.022 1. BD ( 1) N 1 - C 2 /150. BD*( 1) C 6 - H 8 0.99 1.17 0.030 1. BD ( 1) N 1 - C 2 /153. BD*( 1) C 9 - H 11 1.06 1.18 0.032 1. BD ( 1) N 1 - C 2 /155. BD*( 1) C 13 - H 14 1.01 1.19 0.031 2. BD ( 1) N 1 - C 6 / 39. RY*( 2) C 2 0.86 1.60 0.033 2. BD ( 1) N 1 - C 6 / 78. RY*( 1) C 9 1.30 1.60 0.041 2. BD ( 1) N 1 - C 6 /101. RY*( 2) C 13 0.86 1.60 0.033 2. BD ( 1) N 1 - C 6 /124. RY*( 3) C 17 0.61 1.62 0.028 2. BD ( 1) N 1 - C 6 /142. BD*( 1) N 1 - C 2 0.53 0.97 0.020 2. BD ( 1) N 1 - C 6 /145. BD*( 1) N 1 - C 13 0.53 0.97 0.020 2. BD ( 1) N 1 - C 6 /148. BD*( 1) C 2 - H 5 0.95 1.19 0.030 2. BD ( 1) N 1 - C 6 /152. BD*( 1) C 9 - H 10 0.97 1.19 0.031 2. BD ( 1) N 1 - C 6 /156. BD*( 1) C 13 - H 15 0.95 1.19 0.030 2. BD ( 1) N 1 - C 6 /158. BD*( 1) C 17 - N 18 2.05 1.64 0.052 2. BD ( 1) N 1 - C 6 /160. BD*( 3) C 17 - N 18 2.08 0.85 0.038 3. BD ( 1) N 1 - C 9 / 39. RY*( 2) C 2 0.82 1.60 0.032 3. BD ( 1) N 1 - C 9 / 61. RY*( 2) C 6 1.13 1.57 0.038 3. BD ( 1) N 1 - C 9 /101. RY*( 2) C 13 0.82 1.60 0.032 3. BD ( 1) N 1 - C 9 /142. BD*( 1) N 1 - C 2 0.68 0.97 0.023 3. BD ( 1) N 1 - C 9 /143. BD*( 1) N 1 - C 6 0.71 0.94 0.023 3. BD ( 1) N 1 - C 9 /145. BD*( 1) N 1 - C 13 0.68 0.97 0.023 3. BD ( 1) N 1 - C 9 /147. BD*( 1) C 2 - H 4 1.05 1.20 0.032 3. BD ( 1) N 1 - C 9 /151. BD*( 1) C 6 - C 17 1.59 1.18 0.039 3. BD ( 1) N 1 - C 9 /157. BD*( 1) C 13 - H 16 1.05 1.20 0.032 4. BD ( 1) N 1 - C 13 / 38. RY*( 1) C 2 1.27 1.59 0.040 4. BD ( 1) N 1 - C 13 / 60. RY*( 1) C 6 1.22 1.81 0.042 4. BD ( 1) N 1 - C 13 / 79. RY*( 2) C 9 0.95 1.60 0.035 4. BD ( 1) N 1 - C 13 /142. BD*( 1) N 1 - C 2 0.64 0.96 0.022 4. BD ( 1) N 1 - C 13 /143. BD*( 1) N 1 - C 6 0.56 0.94 0.021 4. BD ( 1) N 1 - C 13 /144. BD*( 1) N 1 - C 9 0.71 0.96 0.023 4. BD ( 1) N 1 - C 13 /146. BD*( 1) C 2 - H 3 1.01 1.19 0.031 4. BD ( 1) N 1 - C 13 /149. BD*( 1) C 6 - H 7 0.99 1.17 0.030 4. BD ( 1) N 1 - C 13 /154. BD*( 1) C 9 - H 12 1.06 1.18 0.032 5. BD ( 1) C 2 - H 3 /145. BD*( 1) N 1 - C 13 2.59 0.77 0.040 6. BD ( 1) C 2 - H 4 /144. BD*( 1) N 1 - C 9 2.58 0.76 0.040 7. BD ( 1) C 2 - H 5 /143. BD*( 1) N 1 - C 6 3.00 0.74 0.042 8. BD ( 1) C 6 - H 7 /123. RY*( 2) C 17 1.12 1.45 0.036 8. BD ( 1) C 6 - H 7 /145. BD*( 1) N 1 - C 13 2.64 0.78 0.041 8. BD ( 1) C 6 - H 7 /151. BD*( 1) C 6 - C 17 0.97 0.99 0.028 8. BD ( 1) C 6 - H 7 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 8. BD ( 1) C 6 - H 7 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 8. BD ( 1) C 6 - H 7 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 9. BD ( 1) C 6 - H 8 /123. RY*( 2) C 17 1.12 1.45 0.036 9. BD ( 1) C 6 - H 8 /142. BD*( 1) N 1 - C 2 2.64 0.78 0.041 9. BD ( 1) C 6 - H 8 /151. BD*( 1) C 6 - C 17 0.97 0.99 0.028 9. BD ( 1) C 6 - H 8 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 9. BD ( 1) C 6 - H 8 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 9. BD ( 1) C 6 - H 8 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 10. BD ( 1) C 6 - C 17 /132. RY*( 1) N 18 2.55 2.46 0.071 10. BD ( 1) C 6 - C 17 /144. BD*( 1) N 1 - C 9 1.53 0.96 0.034 10. BD ( 1) C 6 - C 17 /149. BD*( 1) C 6 - H 7 0.61 1.16 0.024 10. BD ( 1) C 6 - C 17 /150. BD*( 1) C 6 - H 8 0.61 1.16 0.024 10. BD ( 1) C 6 - C 17 /158. BD*( 1) C 17 - N 18 5.11 1.63 0.082 11. BD ( 1) C 9 - H 10 /143. BD*( 1) N 1 - C 6 2.64 0.74 0.040 12. BD ( 1) C 9 - H 11 /142. BD*( 1) N 1 - C 2 2.55 0.77 0.040 13. BD ( 1) C 9 - H 12 /145. BD*( 1) N 1 - C 13 2.55 0.77 0.040 14. BD ( 1) C 13 - H 14 /142. BD*( 1) N 1 - C 2 2.59 0.77 0.040 15. BD ( 1) C 13 - H 15 /143. BD*( 1) N 1 - C 6 3.00 0.74 0.042 16. BD ( 1) C 13 - H 16 /144. BD*( 1) N 1 - C 9 2.58 0.76 0.040 17. BD ( 1) C 17 - N 18 / 62. RY*( 3) C 6 0.54 2.41 0.032 17. BD ( 1) C 17 - N 18 /122. RY*( 1) C 17 1.17 1.74 0.040 17. BD ( 1) C 17 - N 18 /151. BD*( 1) C 6 - C 17 5.25 1.47 0.079 18. BD ( 2) C 17 - N 18 /149. BD*( 1) C 6 - H 7 2.02 0.76 0.035 18. BD ( 2) C 17 - N 18 /150. BD*( 1) C 6 - H 8 2.02 0.76 0.035 19. BD ( 3) C 17 - N 18 / 63. RY*( 4) C 6 0.50 1.70 0.026 19. BD ( 3) C 17 - N 18 /143. BD*( 1) N 1 - C 6 6.38 0.53 0.052 19. BD ( 3) C 17 - N 18 /149. BD*( 1) C 6 - H 7 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /150. BD*( 1) C 6 - H 8 0.62 0.76 0.019 20. CR ( 1) N 1 / 40. RY*( 3) C 2 0.78 15.39 0.098 20. CR ( 1) N 1 / 80. RY*( 3) C 9 0.76 15.43 0.097 20. CR ( 1) N 1 /102. RY*( 3) C 13 0.78 15.39 0.098 21. CR ( 1) C 2 / 48. RY*( 1) H 3 0.53 10.76 0.068 21. CR ( 1) C 2 / 52. RY*( 1) H 4 0.62 10.81 0.073 21. CR ( 1) C 2 / 56. RY*( 1) H 5 0.54 10.76 0.068 22. CR ( 1) C 6 / 36. RY*( 9) N 1 0.74 11.12 0.081 22. CR ( 1) C 6 / 70. RY*( 1) H 7 0.56 10.82 0.069 22. CR ( 1) C 6 / 74. RY*( 1) H 8 0.56 10.82 0.069 22. CR ( 1) C 6 /122. RY*( 1) C 17 1.23 10.86 0.104 22. CR ( 1) C 6 /158. BD*( 1) C 17 - N 18 3.56 11.06 0.177 23. CR ( 1) C 9 / 88. RY*( 1) H 10 0.55 10.76 0.069 23. CR ( 1) C 9 / 92. RY*( 1) H 11 0.54 10.77 0.068 23. CR ( 1) C 9 / 96. RY*( 1) H 12 0.54 10.77 0.068 24. CR ( 1) C 13 /110. RY*( 1) H 14 0.53 10.76 0.068 24. CR ( 1) C 13 /114. RY*( 1) H 15 0.54 10.76 0.068 24. CR ( 1) C 13 /118. RY*( 1) H 16 0.62 10.81 0.073 25. CR ( 1) C 17 / 61. RY*( 2) C 6 1.10 10.92 0.098 25. CR ( 1) C 17 /132. RY*( 1) N 18 0.91 11.82 0.093 25. CR ( 1) C 17 /133. RY*( 2) N 18 0.85 11.40 0.088 25. CR ( 1) C 17 /158. BD*( 1) C 17 - N 18 0.74 10.99 0.081 26. CR ( 1) N 18 /122. RY*( 1) C 17 6.68 14.77 0.282 26. CR ( 1) N 18 /151. BD*( 1) C 6 - C 17 4.76 14.50 0.236 27. LP ( 1) N 18 /122. RY*( 1) C 17 16.69 1.20 0.127 27. LP ( 1) N 18 /126. RY*( 5) C 17 0.81 4.49 0.054 27. LP ( 1) N 18 /151. BD*( 1) C 6 - C 17 12.71 0.94 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11N2) 1. BD ( 1) N 1 - C 2 1.98447 -0.92015 100(v),60(v),153(v),155(v) 150(v),79(v),144(g),145(g) 143(g) 2. BD ( 1) N 1 - C 6 1.97747 -0.92415 160(v),158(v),78(v),152(v) 148(v),156(v),39(v),101(v) 124(v),142(g),145(g) 3. BD ( 1) N 1 - C 9 1.98350 -0.92281 151(v),61(v),157(v),147(v) 39(v),101(v),143(g),145(g) 142(g) 4. BD ( 1) N 1 - C 13 1.98448 -0.92016 38(v),60(v),154(v),146(v) 149(v),79(v),144(g),142(g) 143(g) 5. BD ( 1) C 2 - H 3 1.99102 -0.72198 145(v) 6. BD ( 1) C 2 - H 4 1.98996 -0.72015 144(v) 7. BD ( 1) C 2 - H 5 1.98976 -0.72135 143(v) 8. BD ( 1) C 6 - H 7 1.97039 -0.74003 159(v),158(v),145(v),123(v) 160(v),151(g) 9. BD ( 1) C 6 - H 8 1.97039 -0.74003 159(v),158(v),142(v),123(v) 160(v),151(g) 10. BD ( 1) C 6 - C 17 1.98886 -0.91560 158(g),132(v),144(v),150(g) 149(g) 11. BD ( 1) C 9 - H 10 1.98974 -0.72525 143(v) 12. BD ( 1) C 9 - H 11 1.99104 -0.72679 142(v) 13. BD ( 1) C 9 - H 12 1.99104 -0.72679 145(v) 14. BD ( 1) C 13 - H 14 1.99102 -0.72199 142(v) 15. BD ( 1) C 13 - H 15 1.98975 -0.72135 143(v) 16. BD ( 1) C 13 - H 16 1.98996 -0.72016 144(v) 17. BD ( 1) C 17 - N 18 1.99595 -1.21720 151(g),122(g),62(v) 18. BD ( 2) C 17 - N 18 1.98640 -0.50922 149(v),150(v) 19. BD ( 3) C 17 - N 18 1.96827 -0.50995 143(v),150(v),149(v),63(v) 20. CR ( 1) N 1 1.99950 -14.50021 40(v),102(v),80(v) 21. CR ( 1) C 2 1.99945 -10.30162 52(v),56(v),48(v) 22. CR ( 1) C 6 1.99915 -10.34250 158(v),122(v),36(v),70(v) 74(v) 23. CR ( 1) C 9 1.99946 -10.30706 88(v),92(v),96(v) 24. CR ( 1) C 13 1.99945 -10.30163 118(v),114(v),110(v) 25. CR ( 1) C 17 1.99940 -10.27372 61(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25137 122(v),151(v) 27. LP ( 1) N 18 1.96784 -0.68178 122(v),151(v),126(v) 28. RY*( 1) N 1 0.00075 1.51323 29. RY*( 2) N 1 0.00075 1.57190 30. RY*( 3) N 1 0.00068 1.71926 31. RY*( 4) N 1 0.00065 1.94744 32. RY*( 5) N 1 0.00061 1.72959 33. RY*( 6) N 1 0.00057 2.03505 34. RY*( 7) N 1 0.00040 1.26561 35. RY*( 8) N 1 0.00022 1.12460 36. RY*( 9) N 1 0.00021 0.77732 37. RY*( 10) N 1 0.00001 3.81912 38. RY*( 1) C 2 0.00309 0.66733 39. RY*( 2) C 2 0.00283 0.67229 40. RY*( 3) C 2 0.00149 0.89017 41. RY*( 4) C 2 0.00029 0.83119 42. RY*( 5) C 2 0.00001 1.88705 43. RY*( 6) C 2 0.00002 1.93668 44. RY*( 7) C 2 0.00002 2.10456 45. RY*( 8) C 2 0.00001 2.10416 46. RY*( 9) C 2 0.00002 2.16395 47. RY*( 10) C 2 0.00000 3.83444 48. RY*( 1) H 3 0.00050 0.46296 49. RY*( 2) H 3 0.00005 2.14744 50. RY*( 3) H 3 0.00006 2.16336 51. RY*( 4) H 3 0.00000 2.76596 52. RY*( 1) H 4 0.00062 0.50560 53. RY*( 2) H 4 0.00005 2.16421 54. RY*( 3) H 4 0.00006 2.18652 55. RY*( 4) H 4 0.00001 2.75517 56. RY*( 1) H 5 0.00048 0.46248 57. RY*( 2) H 5 0.00005 2.15364 58. RY*( 3) H 5 0.00005 2.15897 59. RY*( 4) H 5 0.00000 2.76649 60. RY*( 1) C 6 0.00384 0.88528 61. RY*( 2) C 6 0.00324 0.64936 62. RY*( 3) C 6 0.00182 1.19157 63. RY*( 4) C 6 0.00064 1.18590 64. RY*( 5) C 6 0.00038 1.86351 65. RY*( 6) C 6 0.00037 1.41399 66. RY*( 7) C 6 0.00004 1.99907 67. RY*( 8) C 6 0.00003 4.09644 68. RY*( 9) C 6 0.00001 1.97825 69. RY*( 10) C 6 0.00001 1.98979 70. RY*( 1) H 7 0.00094 0.47823 71. RY*( 2) H 7 0.00005 2.19079 72. RY*( 3) H 7 0.00005 2.15942 73. RY*( 4) H 7 0.00001 2.74344 74. RY*( 1) H 8 0.00094 0.47820 75. RY*( 2) H 8 0.00005 2.19002 76. RY*( 3) H 8 0.00005 2.16017 77. RY*( 4) H 8 0.00001 2.74345 78. RY*( 1) C 9 0.00310 0.67162 79. RY*( 2) C 9 0.00304 0.67766 80. RY*( 3) C 9 0.00137 0.93127 81. RY*( 4) C 9 0.00027 0.82957 82. RY*( 5) C 9 0.00001 2.00024 83. RY*( 6) C 9 0.00001 1.92989 84. RY*( 7) C 9 0.00002 2.03053 85. RY*( 8) C 9 0.00001 2.15609 86. RY*( 9) C 9 0.00001 2.00556 87. RY*( 10) C 9 0.00000 3.86297 88. RY*( 1) H 10 0.00046 0.45758 89. RY*( 2) H 10 0.00005 2.15758 90. RY*( 3) H 10 0.00005 2.15609 91. RY*( 4) H 10 0.00000 2.76453 92. RY*( 1) H 11 0.00051 0.46155 93. RY*( 2) H 11 0.00005 2.15360 94. RY*( 3) H 11 0.00005 2.15215 95. RY*( 4) H 11 0.00000 2.75746 96. RY*( 1) H 12 0.00051 0.46156 97. RY*( 2) H 12 0.00005 2.15328 98. RY*( 3) H 12 0.00005 2.15245 99. RY*( 4) H 12 0.00000 2.75746 100. RY*( 1) C 13 0.00309 0.66739 101. RY*( 2) C 13 0.00283 0.67233 102. RY*( 3) C 13 0.00148 0.88997 103. RY*( 4) C 13 0.00029 0.83140 104. RY*( 5) C 13 0.00002 1.91415 105. RY*( 6) C 13 0.00002 1.93626 106. RY*( 7) C 13 0.00001 2.10357 107. RY*( 8) C 13 0.00002 2.07400 108. RY*( 9) C 13 0.00002 2.16743 109. RY*( 10) C 13 0.00000 3.83524 110. RY*( 1) H 14 0.00050 0.46294 111. RY*( 2) H 14 0.00005 2.14744 112. RY*( 3) H 14 0.00006 2.16336 113. RY*( 4) H 14 0.00000 2.76597 114. RY*( 1) H 15 0.00048 0.46249 115. RY*( 2) H 15 0.00005 2.15371 116. RY*( 3) H 15 0.00005 2.15892 117. RY*( 4) H 15 0.00000 2.76648 118. RY*( 1) H 16 0.00062 0.50556 119. RY*( 2) H 16 0.00005 2.16424 120. RY*( 3) H 16 0.00006 2.18639 121. RY*( 4) H 16 0.00001 2.75521 122. RY*( 1) C 17 0.01850 0.52130 123. RY*( 2) C 17 0.00266 0.70689 124. RY*( 3) C 17 0.00211 0.69737 125. RY*( 4) C 17 0.00086 0.93527 126. RY*( 5) C 17 0.00009 3.80470 127. RY*( 6) C 17 0.00003 1.72142 128. RY*( 7) C 17 0.00002 2.63441 129. RY*( 8) C 17 0.00001 1.95537 130. RY*( 9) C 17 0.00000 1.74473 131. RY*( 10) C 17 0.00001 1.93015 132. RY*( 1) N 18 0.00222 1.54140 133. RY*( 2) N 18 0.00016 1.12181 134. RY*( 3) N 18 0.00002 0.98098 135. RY*( 4) N 18 0.00000 3.81147 136. RY*( 5) N 18 0.00001 0.64925 137. RY*( 6) N 18 0.00000 1.62983 138. RY*( 7) N 18 0.00000 1.71513 139. RY*( 8) N 18 0.00000 1.79894 140. RY*( 9) N 18 0.00000 1.62858 141. RY*( 10) N 18 0.00000 1.69535 142. BD*( 1) N 1 - C 2 0.01787 0.04443 143. BD*( 1) N 1 - C 6 0.04331 0.01929 144. BD*( 1) N 1 - C 9 0.01630 0.04341 145. BD*( 1) N 1 - C 13 0.01787 0.04442 146. BD*( 1) C 2 - H 3 0.00444 0.26687 147. BD*( 1) C 2 - H 4 0.00556 0.27686 148. BD*( 1) C 2 - H 5 0.00412 0.26946 149. BD*( 1) C 6 - H 7 0.01270 0.24913 150. BD*( 1) C 6 - H 8 0.01270 0.24915 151. BD*( 1) C 6 - C 17 0.02336 0.25339 152. BD*( 1) C 9 - H 10 0.00406 0.26671 153. BD*( 1) C 9 - H 11 0.00470 0.26294 154. BD*( 1) C 9 - H 12 0.00470 0.26293 155. BD*( 1) C 13 - H 14 0.00444 0.26686 156. BD*( 1) C 13 - H 15 0.00412 0.26946 157. BD*( 1) C 13 - H 16 0.00555 0.27687 158. BD*( 1) C 17 - N 18 0.00989 0.71767 159. BD*( 2) C 17 - N 18 0.02867 -0.07050 160. BD*( 3) C 17 - N 18 0.01520 -0.07046 ------------------------------- Total Lewis 53.68735 ( 99.4210%) Valence non-Lewis 0.23955 ( 0.4436%) Rydberg non-Lewis 0.07310 ( 0.1354%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-10-1\SP\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\16-O ct-2013\0\\# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity\ \[N(CH3)4]+ Optimisation\\1,1\N,0,-3.687884,-2.945967,-0.007403\C,0,-5 .201614,-2.943533,0.015557\H,0,-5.552414,-1.911067,0.009453\H,0,-5.571 05,-3.47322,-0.862126\H,0,-5.530625,-3.445456,0.925147\C,0,-3.181099,- 2.229876,-1.256474\H,0,-3.539957,-1.197606,-1.218173\H,0,-2.088288,-2. 223418,-1.217326\C,0,-3.163752,-2.203698,1.200602\H,0,-3.521281,-2.708 6,2.097659\H,0,-2.073627,-2.212104,1.17855\H,0,-3.535121,-1.178761,1.1 77695\C,0,-3.180734,-4.372202,0.016596\H,0,-2.090378,-4.358629,0.01024 9\H,0,-3.54403,-4.849013,0.92664\H,0,-3.557077,-4.897912,-0.860535\C,0 ,-3.641892,-2.882932,-2.478141\N,0,-4.019118,-3.417464,-3.43557\\Versi on=ES64L-G09RevD.01\HF=-306.3937666\RMSD=4.494e-09\Dipole=0.3810895,0. 5409252,2.1691625\Quadrupole=23.5020262,5.3976842,-28.8997104,34.01366 46,-7.9535447,-7.3970291\PG=C01 [X(C5H11N2)]\\@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 0 minutes 55.3 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 16 21:20:30 2013.