Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tc1309/Desktop/3rdyearlab/Mini Project/N(CH3)4/N(CH3)4 MO & NBO/Gau-580.inp" -scrdir="/Users/tc1309/Desktop/3rdyearlab/Mini Project/N(CH3)4/N(CH3)4 MO & NBO/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 604. 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. 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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: EM64M-G09RevD.01 24-Apr-2013 27-Jan-2014 ****************************************** %chk=TC_N(CH3)4_MO_NBO.chk ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm pop=nbo geom=connectivity int=ultr afine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7; 99/9=1/99; ----------- N(CH3)4+ MO ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -4.0735 1.49557 -0.00011 H -4.42653 2.52699 -0.00019 H -4.42636 0.97979 -0.89338 H -4.42649 0.97987 0.89315 C -2.06082 0.07266 0.00011 H -2.4293 -0.43208 -0.89314 H -0.97071 0.08378 0.00019 H -2.42943 -0.43198 0.89337 C -2.06112 2.20739 1.23244 H -0.97102 2.20198 1.223 H -2.42981 3.23328 1.22274 H -2.42975 1.68618 2.11613 C -2.06094 2.20726 -1.23244 H -0.97083 2.20186 -1.22282 H -2.42942 1.68595 -2.11613 H -2.42963 3.23315 -1.22291 N -2.56407 1.49571 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 estimate D2E/DX2 ! ! R2 R(1,3) 1.0902 estimate D2E/DX2 ! ! R3 R(1,4) 1.0902 estimate D2E/DX2 ! ! R4 R(1,17) 1.5094 estimate D2E/DX2 ! ! R5 R(5,6) 1.0902 estimate D2E/DX2 ! ! R6 R(5,7) 1.0902 estimate D2E/DX2 ! ! R7 R(5,8) 1.0902 estimate D2E/DX2 ! ! R8 R(5,17) 1.5094 estimate D2E/DX2 ! ! R9 R(9,10) 1.0902 estimate D2E/DX2 ! ! R10 R(9,11) 1.0902 estimate D2E/DX2 ! ! R11 R(9,12) 1.0902 estimate D2E/DX2 ! ! R12 R(9,17) 1.5094 estimate D2E/DX2 ! ! R13 R(13,14) 1.0902 estimate D2E/DX2 ! ! R14 R(13,15) 1.0902 estimate D2E/DX2 ! ! R15 R(13,16) 1.0902 estimate D2E/DX2 ! ! R16 R(13,17) 1.5094 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0451 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0451 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.8896 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0459 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.8914 estimate D2E/DX2 ! ! A6 A(4,1,17) 108.8914 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0461 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.0459 estimate D2E/DX2 ! ! A9 A(6,5,17) 108.8893 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.0461 estimate D2E/DX2 ! ! A11 A(7,5,17) 108.8917 estimate D2E/DX2 ! ! A12 A(8,5,17) 108.8893 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.0457 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.0458 estimate D2E/DX2 ! ! A15 A(10,9,17) 108.8915 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.0454 estimate D2E/DX2 ! ! A17 A(11,9,17) 108.8893 estimate D2E/DX2 ! ! A18 A(12,9,17) 108.8907 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.0458 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.0457 estimate D2E/DX2 ! ! A21 A(14,13,17) 108.8915 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.0454 estimate D2E/DX2 ! ! A23 A(15,13,17) 108.8907 estimate D2E/DX2 ! ! A24 A(16,13,17) 108.8893 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4708 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4698 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4698 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4728 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4728 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 179.9997 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 59.9989 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -59.9994 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.0009 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 179.9982 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.9999 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 60.0004 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.0005 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -179.9987 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9992 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.9982 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -59.9998 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9997 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0012 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 60.0007 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -59.9997 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.9993 estimate D2E/DX2 ! ! D18 D(8,5,17,13) -179.9987 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9995 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9999 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0031 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0006 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9998 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9968 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9986 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0011 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.996 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 179.9999 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0004 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 60.0025 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -59.9991 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 60.0005 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -179.9966 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 60.0 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.9997 estimate D2E/DX2 ! ! D36 D(16,13,17,9) -59.9974 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.073504 1.495572 -0.000114 2 1 0 -4.426530 2.526987 -0.000190 3 1 0 -4.426359 0.979786 -0.893380 4 1 0 -4.426494 0.979871 0.893147 5 6 0 -2.060815 0.072658 0.000113 6 1 0 -2.429305 -0.432076 -0.893144 7 1 0 -0.970707 0.083775 0.000190 8 1 0 -2.429433 -0.431980 0.893370 9 6 0 -2.061124 2.207391 1.232439 10 1 0 -0.971016 2.201978 1.222997 11 1 0 -2.429808 3.233277 1.222741 12 1 0 -2.429753 1.686182 2.116133 13 6 0 -2.060937 2.207262 -1.232437 14 1 0 -0.970831 2.201859 -1.222825 15 1 0 -2.429425 1.685954 -2.116132 16 1 0 -2.429631 3.233146 -1.222907 17 7 0 -2.564072 1.495708 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090158 0.000000 3 H 1.090168 1.786510 0.000000 4 H 1.090168 1.786510 1.786527 0.000000 5 C 2.464874 3.408862 2.686449 2.686444 0.000000 6 H 2.686396 3.679990 2.445727 3.028728 1.090159 7 H 3.408888 4.232256 3.680059 3.680058 1.090165 8 H 2.686400 3.679991 3.028742 2.445727 1.090159 9 C 2.464863 2.686385 3.408880 2.686430 2.464896 10 H 3.408878 3.679999 4.232281 3.680038 2.686469 11 H 2.686397 2.445670 3.680001 3.028734 3.408884 12 H 2.686401 3.028678 3.680027 2.445720 2.686469 13 C 2.464863 2.686390 2.686425 3.408880 2.464896 14 H 3.408878 3.680000 3.680037 4.232281 2.686474 15 H 2.686406 3.028692 2.445720 3.680027 2.686464 16 H 2.686393 2.445670 3.028720 3.680000 3.408884 17 N 1.509432 2.128917 2.128947 2.128947 1.509417 6 7 8 9 10 6 H 0.000000 7 H 1.786520 0.000000 8 H 1.786514 1.786520 0.000000 9 C 3.408877 2.686483 2.686429 0.000000 10 H 3.680068 2.445822 3.028758 1.090162 0.000000 11 H 4.232231 3.680077 3.680027 1.090168 1.786520 12 H 3.680049 3.028817 2.445763 1.090165 1.786519 13 C 2.686433 2.686478 3.408877 2.464877 2.686469 14 H 3.028771 2.445822 3.680069 2.686464 2.445822 15 H 2.445762 3.028804 3.680048 3.408881 3.680084 16 H 3.680027 3.680077 4.232231 2.686391 3.028748 17 N 2.128901 2.128935 2.128901 1.509423 2.128936 11 12 13 14 15 11 H 0.000000 12 H 1.786520 0.000000 13 C 2.686387 3.408881 0.000000 14 H 3.028734 3.680083 1.090162 0.000000 15 H 3.679983 4.232264 1.090165 1.786519 0.000000 16 H 2.445648 3.679984 1.090168 1.786520 1.786520 17 N 2.128913 2.128929 1.509423 2.128936 2.128929 16 17 16 H 0.000000 17 N 2.128913 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174886 4.6174485 4.6174129 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0903670658 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473329. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181273221 A.U. after 12 cycles NFock= 12 Conv=0.75D-09 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19645 -0.92556 -0.92556 -0.92555 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06862 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54824 0.54825 0.54825 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73119 0.73119 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27494 1.27495 1.27497 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58820 1.61879 1.61880 Alpha virt. eigenvalues -- 1.61881 1.63902 1.63902 1.69275 1.69276 Alpha virt. eigenvalues -- 1.69278 1.82226 1.82226 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86857 1.86858 1.86859 1.90598 1.91320 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92364 1.92365 2.10497 Alpha virt. eigenvalues -- 2.10498 2.10499 2.21820 2.21821 2.21821 Alpha virt. eigenvalues -- 2.40721 2.40721 2.44140 2.44141 2.44142 Alpha virt. eigenvalues -- 2.47239 2.47842 2.47842 2.47842 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71267 2.71267 2.75276 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95984 3.03761 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20524 3.20525 3.20525 3.23326 Alpha virt. eigenvalues -- 3.23327 3.23328 3.32453 3.32453 3.96324 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928719 0.390123 0.390121 0.390121 -0.045925 -0.002990 2 H 0.390123 0.499897 -0.023036 -0.023036 0.003862 0.000010 3 H 0.390121 -0.023036 0.499894 -0.023036 -0.002990 0.003156 4 H 0.390121 -0.023036 -0.023036 0.499894 -0.002990 -0.000389 5 C -0.045925 0.003862 -0.002990 -0.002990 4.928681 0.390123 6 H -0.002990 0.000010 0.003156 -0.000389 0.390123 0.499901 7 H 0.003862 -0.000192 0.000010 0.000010 0.390122 -0.023037 8 H -0.002990 0.000010 -0.000389 0.003156 0.390123 -0.023037 9 C -0.045927 -0.002990 0.003862 -0.002990 -0.045923 0.003862 10 H 0.003862 0.000010 -0.000192 0.000010 -0.002989 0.000010 11 H -0.002990 0.003156 0.000010 -0.000389 0.003862 -0.000192 12 H -0.002990 -0.000389 0.000010 0.003156 -0.002990 0.000010 13 C -0.045927 -0.002990 -0.002990 0.003862 -0.045923 -0.002990 14 H 0.003862 0.000010 0.000010 -0.000192 -0.002989 -0.000389 15 H -0.002990 -0.000389 0.003156 0.000010 -0.002990 0.003156 16 H -0.002990 0.003156 -0.000389 0.000010 0.003862 0.000010 17 N 0.240689 -0.028839 -0.028838 -0.028838 0.240683 -0.028839 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045927 0.003862 -0.002990 -0.002990 2 H -0.000192 0.000010 -0.002990 0.000010 0.003156 -0.000389 3 H 0.000010 -0.000389 0.003862 -0.000192 0.000010 0.000010 4 H 0.000010 0.003156 -0.002990 0.000010 -0.000389 0.003156 5 C 0.390122 0.390123 -0.045923 -0.002989 0.003862 -0.002990 6 H -0.023037 -0.023037 0.003862 0.000010 -0.000192 0.000010 7 H 0.499896 -0.023037 -0.002990 0.003155 0.000010 -0.000389 8 H -0.023037 0.499901 -0.002990 -0.000389 0.000010 0.003156 9 C -0.002990 -0.002990 4.928704 0.390122 0.390122 0.390122 10 H 0.003155 -0.000389 0.390122 0.499893 -0.023036 -0.023036 11 H 0.000010 0.000010 0.390122 -0.023036 0.499901 -0.023037 12 H -0.000389 0.003156 0.390122 -0.023036 -0.023037 0.499896 13 C -0.002990 0.003862 -0.045925 -0.002989 -0.002990 0.003862 14 H 0.003155 0.000010 -0.002989 0.003155 -0.000389 0.000010 15 H -0.000389 0.000010 0.003862 0.000010 0.000010 -0.000192 16 H 0.000010 -0.000192 -0.002990 -0.000389 0.003156 0.000010 17 N -0.028838 -0.028839 0.240685 -0.028838 -0.028840 -0.028838 13 14 15 16 17 1 C -0.045927 0.003862 -0.002990 -0.002990 0.240689 2 H -0.002990 0.000010 -0.000389 0.003156 -0.028839 3 H -0.002990 0.000010 0.003156 -0.000389 -0.028838 4 H 0.003862 -0.000192 0.000010 0.000010 -0.028838 5 C -0.045923 -0.002989 -0.002990 0.003862 0.240683 6 H -0.002990 -0.000389 0.003156 0.000010 -0.028839 7 H -0.002990 0.003155 -0.000389 0.000010 -0.028838 8 H 0.003862 0.000010 0.000010 -0.000192 -0.028839 9 C -0.045925 -0.002989 0.003862 -0.002990 0.240685 10 H -0.002989 0.003155 0.000010 -0.000389 -0.028838 11 H -0.002990 -0.000389 0.000010 0.003156 -0.028840 12 H 0.003862 0.000010 -0.000192 0.000010 -0.028838 13 C 4.928704 0.390122 0.390122 0.390122 0.240685 14 H 0.390122 0.499893 -0.023036 -0.023036 -0.028838 15 H 0.390122 -0.023036 0.499896 -0.023037 -0.028838 16 H 0.390122 -0.023036 -0.023037 0.499901 -0.028840 17 N 0.240685 -0.028838 -0.028838 -0.028840 6.780348 Mulliken charges: 1 1 C -0.195638 2 H 0.181627 3 H 0.181631 4 H 0.181631 5 C -0.195610 6 H 0.181623 7 H 0.181628 8 H 0.181623 9 C -0.195627 10 H 0.181630 11 H 0.181625 12 H 0.181628 13 C -0.195627 14 H 0.181630 15 H 0.181628 16 H 0.181625 17 N -0.397027 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349250 5 C 0.349265 9 C 0.349256 13 C 0.349256 17 N -0.397027 Electronic spatial extent (au): = 1768.7497 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3159 Y= 7.1843 Z= 0.0000 Tot= 14.2582 Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7415 YY= -15.0921 ZZ= -25.8377 XY= -18.4212 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.4709 YY= -3.3627 ZZ= -14.1083 XY= -18.4212 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 116.6404 YYY= -100.6705 ZZZ= 0.0000 XYY= 39.2669 XXY= 8.5874 XXZ= -0.0002 XZZ= 66.8193 YZZ= -37.8409 YYZ= 0.0002 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -968.2638 YYYY= -499.1221 ZZZZ= -171.5192 XXXY= 174.4662 XXXZ= 0.0023 YYYX= 256.1707 YYYZ= 0.0004 ZZZX= -0.0014 ZZZY= 0.0010 XXYY= -220.3114 XXZZ= -233.1533 YYZZ= -112.5688 XXYZ= -0.0006 YYXZ= -0.0002 ZZXY= 102.3907 N-N= 2.130903670658D+02 E-N=-9.116414026877D+02 KE= 2.120121107623D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N(CH3)4+ MO Storage needed: 55694 in NPA, 73609 in NBO ( 268433841 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29165 2 C 1 S Val( 2S) 1.11517 -0.47638 3 C 1 S Ryd( 3S) 0.00132 1.10846 4 C 1 S Ryd( 4S) 0.00001 4.13161 5 C 1 px Val( 2p) 0.77877 -0.26204 6 C 1 px Ryd( 3p) 0.00326 0.39770 7 C 1 py Val( 2p) 1.28776 -0.30152 8 C 1 py Ryd( 3p) 0.00307 0.52479 9 C 1 pz Val( 2p) 1.28776 -0.30152 10 C 1 pz Ryd( 3p) 0.00307 0.52481 11 C 1 dxy Ryd( 3d) 0.00041 2.00046 12 C 1 dxz Ryd( 3d) 0.00041 2.00039 13 C 1 dyz Ryd( 3d) 0.00070 2.18701 14 C 1 dx2y2 Ryd( 3d) 0.00134 2.14338 15 C 1 dz2 Ryd( 3d) 0.00091 2.17247 16 H 2 S Val( 1S) 0.72994 -0.09192 17 H 2 S Ryd( 2S) 0.00050 0.47456 18 H 2 px Ryd( 2p) 0.00012 2.17489 19 H 2 py Ryd( 2p) 0.00033 2.75739 20 H 2 pz Ryd( 2p) 0.00006 2.17031 21 H 3 S Val( 1S) 0.72993 -0.09192 22 H 3 S Ryd( 2S) 0.00050 0.47456 23 H 3 px Ryd( 2p) 0.00012 2.17481 24 H 3 py Ryd( 2p) 0.00012 2.31712 25 H 3 pz Ryd( 2p) 0.00026 2.61064 26 H 4 S Val( 1S) 0.72993 -0.09192 27 H 4 S Ryd( 2S) 0.00050 0.47456 28 H 4 px Ryd( 2p) 0.00012 2.17486 29 H 4 py Ryd( 2p) 0.00012 2.31707 30 H 4 pz Ryd( 2p) 0.00026 2.61063 31 C 5 S Cor( 1S) 1.99947 -10.29165 32 C 5 S Val( 2S) 1.11517 -0.47637 33 C 5 S Ryd( 3S) 0.00132 1.10844 34 C 5 S Ryd( 4S) 0.00001 4.13162 35 C 5 px Val( 2p) 1.23118 -0.29712 36 C 5 px Ryd( 3p) 0.00309 0.51067 37 C 5 py Val( 2p) 0.83534 -0.26642 38 C 5 py Ryd( 3p) 0.00324 0.41181 39 C 5 pz Val( 2p) 1.28776 -0.30151 40 C 5 pz Ryd( 3p) 0.00307 0.52478 41 C 5 dxy Ryd( 3d) 0.00060 1.94889 42 C 5 dxz Ryd( 3d) 0.00044 2.02735 43 C 5 dyz Ryd( 3d) 0.00067 2.16008 44 C 5 dx2y2 Ryd( 3d) 0.00115 2.19495 45 C 5 dz2 Ryd( 3d) 0.00091 2.17248 46 H 6 S Val( 1S) 0.72994 -0.09192 47 H 6 S Ryd( 2S) 0.00050 0.47456 48 H 6 px Ryd( 2p) 0.00008 2.23130 49 H 6 py Ryd( 2p) 0.00016 2.26064 50 H 6 pz Ryd( 2p) 0.00026 2.61064 51 H 7 S Val( 1S) 0.72993 -0.09192 52 H 7 S Ryd( 2S) 0.00050 0.47455 53 H 7 px Ryd( 2p) 0.00039 2.83258 54 H 7 py Ryd( 2p) 0.00005 2.09969 55 H 7 pz Ryd( 2p) 0.00006 2.17031 56 H 8 S Val( 1S) 0.72994 -0.09192 57 H 8 S Ryd( 2S) 0.00050 0.47456 58 H 8 px Ryd( 2p) 0.00008 2.23135 59 H 8 py Ryd( 2p) 0.00016 2.26058 60 H 8 pz Ryd( 2p) 0.00026 2.61065 61 C 9 S Cor( 1S) 1.99947 -10.29165 62 C 9 S Val( 2S) 1.11517 -0.47638 63 C 9 S Ryd( 3S) 0.00132 1.10845 64 C 9 S Ryd( 4S) 0.00001 4.13161 65 C 9 px Val( 2p) 1.23125 -0.29713 66 C 9 px Ryd( 3p) 0.00309 0.51069 67 C 9 py Val( 2p) 1.17460 -0.29274 68 C 9 py Ryd( 3p) 0.00311 0.49653 69 C 9 pz Val( 2p) 0.94843 -0.27520 70 C 9 pz Ryd( 3p) 0.00319 0.44006 71 C 9 dxy Ryd( 3d) 0.00048 2.00779 72 C 9 dxz Ryd( 3d) 0.00056 1.96849 73 C 9 dyz Ryd( 3d) 0.00095 2.08274 74 C 9 dx2y2 Ryd( 3d) 0.00089 2.29243 75 C 9 dz2 Ryd( 3d) 0.00089 2.15227 76 H 10 S Val( 1S) 0.72993 -0.09192 77 H 10 S Ryd( 2S) 0.00050 0.47455 78 H 10 px Ryd( 2p) 0.00039 2.83259 79 H 10 py Ryd( 2p) 0.00006 2.15264 80 H 10 pz Ryd( 2p) 0.00005 2.11735 81 H 11 S Val( 1S) 0.72994 -0.09193 82 H 11 S Ryd( 2S) 0.00050 0.47457 83 H 11 px Ryd( 2p) 0.00008 2.23138 84 H 11 py Ryd( 2p) 0.00037 2.75384 85 H 11 pz Ryd( 2p) 0.00005 2.11733 86 H 12 S Val( 1S) 0.72994 -0.09192 87 H 12 S Ryd( 2S) 0.00050 0.47456 88 H 12 px Ryd( 2p) 0.00008 2.23136 89 H 12 py Ryd( 2p) 0.00010 2.29232 90 H 12 pz Ryd( 2p) 0.00032 2.57888 91 C 13 S Cor( 1S) 1.99947 -10.29165 92 C 13 S Val( 2S) 1.11517 -0.47638 93 C 13 S Ryd( 3S) 0.00132 1.10845 94 C 13 S Ryd( 4S) 0.00001 4.13161 95 C 13 px Val( 2p) 1.23121 -0.29713 96 C 13 px Ryd( 3p) 0.00309 0.51068 97 C 13 py Val( 2p) 1.17464 -0.29274 98 C 13 py Ryd( 3p) 0.00311 0.49654 99 C 13 pz Val( 2p) 0.94843 -0.27520 100 C 13 pz Ryd( 3p) 0.00319 0.44006 101 C 13 dxy Ryd( 3d) 0.00048 2.00778 102 C 13 dxz Ryd( 3d) 0.00056 1.96846 103 C 13 dyz Ryd( 3d) 0.00095 2.08277 104 C 13 dx2y2 Ryd( 3d) 0.00089 2.29243 105 C 13 dz2 Ryd( 3d) 0.00089 2.15227 106 H 14 S Val( 1S) 0.72993 -0.09192 107 H 14 S Ryd( 2S) 0.00050 0.47455 108 H 14 px Ryd( 2p) 0.00039 2.83259 109 H 14 py Ryd( 2p) 0.00006 2.15265 110 H 14 pz Ryd( 2p) 0.00005 2.11734 111 H 15 S Val( 1S) 0.72994 -0.09192 112 H 15 S Ryd( 2S) 0.00050 0.47456 113 H 15 px Ryd( 2p) 0.00008 2.23130 114 H 15 py Ryd( 2p) 0.00010 2.29238 115 H 15 pz Ryd( 2p) 0.00032 2.57888 116 H 16 S Val( 1S) 0.72994 -0.09193 117 H 16 S Ryd( 2S) 0.00050 0.47457 118 H 16 px Ryd( 2p) 0.00008 2.23138 119 H 16 py Ryd( 2p) 0.00037 2.75384 120 H 16 pz Ryd( 2p) 0.00005 2.11733 121 N 17 S Cor( 1S) 1.99950 -14.47974 122 N 17 S Val( 2S) 1.25378 -0.81910 123 N 17 S Ryd( 3S) 0.00062 1.57284 124 N 17 S Ryd( 4S) 0.00000 3.84416 125 N 17 px Val( 2p) 1.34529 -0.49708 126 N 17 px Ryd( 3p) 0.00024 0.77524 127 N 17 py Val( 2p) 1.34529 -0.49708 128 N 17 py Ryd( 3p) 0.00024 0.77526 129 N 17 pz Val( 2p) 1.34529 -0.49708 130 N 17 pz Ryd( 3p) 0.00024 0.77525 131 N 17 dxy Ryd( 3d) 0.00082 1.85568 132 N 17 dxz Ryd( 3d) 0.00082 1.85558 133 N 17 dyz Ryd( 3d) 0.00094 1.99856 134 N 17 dx2y2 Ryd( 3d) 0.00103 2.10560 135 N 17 dz2 Ryd( 3d) 0.00097 2.03421 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48342 1.99947 4.46946 0.01450 6.48342 H 2 0.26906 0.00000 0.72994 0.00100 0.73094 H 3 0.26906 0.00000 0.72993 0.00100 0.73094 H 4 0.26906 0.00000 0.72993 0.00100 0.73094 C 5 -0.48341 1.99947 4.46945 0.01450 6.48341 H 6 0.26906 0.00000 0.72994 0.00100 0.73094 H 7 0.26906 0.00000 0.72993 0.00100 0.73094 H 8 0.26906 0.00000 0.72994 0.00100 0.73094 C 9 -0.48342 1.99947 4.46946 0.01450 6.48342 H 10 0.26906 0.00000 0.72993 0.00100 0.73094 H 11 0.26906 0.00000 0.72994 0.00100 0.73094 H 12 0.26906 0.00000 0.72994 0.00100 0.73094 C 13 -0.48342 1.99947 4.46946 0.01450 6.48342 H 14 0.26906 0.00000 0.72993 0.00100 0.73094 H 15 0.26906 0.00000 0.72994 0.00100 0.73094 H 16 0.26906 0.00000 0.72994 0.00100 0.73094 N 17 -0.29506 1.99950 5.28966 0.00591 7.29506 ======================================================================= * Total * 1.00000 9.99736 31.92671 0.07593 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92671 ( 99.7710% of 32) Natural Minimal Basis 41.92407 ( 99.8192% of 42) Natural Rydberg Basis 0.07593 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) 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 41.82961 0.17039 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83226 ( 99.476% of 32) ================== ============================ Total Lewis 41.82961 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12716 ( 0.303% of 42) Rydberg non-Lewis 0.04323 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17039 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2619 -0.0221 0.8161 -0.0144 -0.0001 0.0000 -0.0083 0.0000 0.0000 -0.0183 -0.0110 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0110 -0.0202 0.0000 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 -0.2618 -0.0221 -0.4081 0.0072 -0.7068 0.0125 0.0041 0.0072 0.0162 -0.0043 0.0132 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0110 0.0101 0.0175 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2619 -0.0221 -0.4080 0.0072 0.7068 -0.0125 0.0041 -0.0072 -0.0162 -0.0042 0.0132 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0110 0.0101 -0.0175 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.8884 -0.0377 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0352 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 0.8658 -0.0001 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0154 0.0089 5. (1.99118) 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 -0.2974 0.0142 -0.3830 -0.0184 -0.7068 0.0125 0.0059 0.0129 0.0122 0.0007 0.0132 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 0.0138 0.0175 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 0.8567 -0.0063 0.0252 -0.0257 0.0001 0.0000 0.0051 0.0000 0.0000 0.0194 -0.0110 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0227 0.0037 0.0000 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2975 0.0142 -0.3829 -0.0184 0.7068 -0.0125 0.0059 -0.0129 -0.0121 0.0007 0.0132 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 0.0138 -0.0175 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.2962 0.0126 -0.8375 -0.0356 0.0001 0.0000 0.0221 0.0000 0.0000 0.0273 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 -0.2887 0.0000 0.8163 -0.0001 -0.0001 0.0000 0.0097 0.0000 0.0000 0.0120 0.0089 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.8567 -0.0063 -0.0125 0.0128 -0.0217 0.0222 -0.0025 -0.0044 -0.0001 0.0193 -0.0112 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0227 -0.0018 -0.0032 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2975 0.0142 0.8035 -0.0016 -0.0219 0.0222 -0.0141 0.0013 -0.0042 -0.0134 -0.0112 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 -0.0221 -0.0032 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 -0.2975 0.0142 -0.4206 0.0200 0.6850 0.0097 0.0082 -0.0115 -0.0163 -0.0029 0.0070 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 0.0083 -0.0207 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.2960 -0.0126 -0.4189 -0.0178 -0.7253 -0.0308 0.0110 0.0191 0.0271 -0.0039 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 0.2885 0.0000 0.4082 -0.0001 0.7070 -0.0001 0.0048 0.0084 0.0119 -0.0017 0.0089 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.8567 -0.0063 -0.0125 0.0128 0.0218 -0.0222 -0.0025 0.0044 0.0001 0.0193 -0.0112 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0227 -0.0018 0.0032 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2974 0.0142 -0.4207 0.0200 -0.6850 -0.0097 0.0082 0.0115 0.0163 -0.0029 0.0070 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 0.0083 0.0207 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 -0.2975 0.0142 0.8035 -0.0016 0.0218 -0.0222 -0.0141 -0.0013 0.0042 -0.0134 -0.0112 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 -0.0221 0.0032 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.2961 0.0126 0.4188 0.0178 -0.7253 -0.0308 -0.0110 0.0191 0.0271 0.0039 -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 -0.2886 0.0000 -0.4082 0.0001 0.7070 -0.0001 -0.0048 0.0084 0.0119 0.0017 -0.0089 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 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 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0219 0.9491 0.0000 0.0000 0.3018 0.0000 0.0000 0.0439 0.0761 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0219 0.9491 0.0000 0.3018 0.0879 0.0000 0.0000 24. (0.00145) RY*( 3) C 1 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 0.0438 -0.6074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1139 -0.0658 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0338 0.7769 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.1411 -0.0815 26. (0.00001) RY*( 5) C 1 s( 0.00%)p 1.00( 9.19%)d 9.88( 90.81%) 27. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 9.19%)d 9.88( 90.81%) 28. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 29. (0.00002) RY*( 8) C 1 s( 4.28%)p 0.10( 0.41%)d22.24( 95.30%) 30. (0.00001) RY*( 9) C 1 s( 1.36%)p 0.48( 0.65%)d72.31( 98.00%) 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 -0.0222 0.0405 0.0000 33. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0222 -0.0202 -0.0351 37. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00006) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0222 -0.0202 0.0351 41. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00006) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0206 0.8948 0.0073 0.3164 0.0000 0.0000 0.2071 0.0000 0.0000 -0.2239 0.0761 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 0.0000 0.0000 0.0000 0.0001 0.0219 0.9491 0.0000 -0.0177 0.3138 0.0000 0.0000 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0146 0.2025 0.0413 -0.5727 0.0000 0.0000 -0.0716 0.0000 0.0000 -0.0886 -0.0658 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0113 -0.2590 -0.0319 0.7324 0.0000 -0.0001 -0.0887 0.0000 0.0000 -0.1097 -0.0815 48. (0.00002) RY*( 5) C 5 s( 1.69%)p 2.70( 4.55%)d55.53( 93.76%) 49. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 50. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 51. (0.00001) RY*( 8) C 5 s( 2.60%)p 1.95( 5.07%)d35.45( 92.32%) 52. (0.00001) RY*( 9) C 5 s( 1.35%)p 0.46( 0.62%)d72.70( 98.03%) 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 -0.0117 -0.0277 -0.0351 55. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0456 -0.0074 0.0000 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 -0.0117 -0.0277 0.0351 63. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0181 0.7844 -0.0123 -0.5342 -0.0003 -0.0116 -0.0834 -0.1615 0.1104 -0.2314 0.0058 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 0.0099 0.4307 0.0148 0.6443 -0.0126 -0.5478 -0.0633 -0.0786 -0.1183 0.0280 0.2717 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0146 0.2024 -0.0206 0.2864 -0.0357 0.4960 0.0358 0.0620 0.0877 -0.0127 0.0658 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0113 -0.2589 0.0159 -0.3663 0.0276 -0.6343 0.0443 0.0768 0.1086 -0.0157 0.0815 70. (0.00001) RY*( 5) C 9 s( 0.42%)p 2.79( 1.19%)d99.99( 98.39%) 71. (0.00001) RY*( 6) C 9 s( 1.20%)p 2.90( 3.47%)d79.71( 95.34%) 72. (0.00001) RY*( 7) C 9 s( 2.39%)p 1.29( 3.10%)d39.49( 94.51%) 73. (0.00001) RY*( 8) C 9 s( 0.05%)p99.99( 5.24%)d99.99( 94.72%) 74. (0.00001) RY*( 9) C 9 s( 1.58%)p 4.57( 7.21%)d57.76( 91.21%) 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 0.0456 0.0037 0.0065 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 -0.0117 0.0442 0.0064 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 -0.0117 -0.0165 0.0415 85. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0181 0.7842 -0.0123 -0.5344 0.0003 0.0116 -0.0834 0.1614 -0.1105 -0.2314 0.0057 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0099 0.4309 0.0148 0.6442 0.0126 0.5478 -0.0633 0.0786 0.1183 0.0279 0.2717 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0146 0.2024 -0.0206 0.2864 0.0357 -0.4960 0.0358 -0.0620 -0.0877 -0.0127 0.0658 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0113 -0.2590 0.0159 -0.3662 -0.0276 0.6343 0.0443 -0.0768 -0.1086 -0.0157 0.0815 92. (0.00001) RY*( 5) C 13 s( 0.42%)p 2.79( 1.18%)d99.99( 98.39%) 93. (0.00001) RY*( 6) C 13 s( 1.20%)p 2.89( 3.46%)d79.65( 95.34%) 94. (0.00001) RY*( 7) C 13 s( 2.39%)p 1.29( 3.10%)d39.51( 94.51%) 95. (0.00001) RY*( 8) C 13 s( 0.05%)p99.99( 5.24%)d99.99( 94.72%) 96. (0.00001) RY*( 9) C 13 s( 1.58%)p 4.57( 7.21%)d57.76( 91.21%) 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 0.0456 0.0037 -0.0064 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 -0.0117 -0.0165 -0.0415 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 -0.0117 0.0442 -0.0064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.8164 0.0000 0.0000 -0.2889 -0.5000 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.8165 -0.5774 0.0000 0.0002 112. (0.00062) RY*( 3) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0004 0.0000 0.0000 0.0008 0.0001 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.75%)d16.38( 94.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2391 0.0000 0.5605 0.7927 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.76%)d16.37( 94.24%) 0.0000 0.0000 0.0009 0.0000 -0.0163 -0.1953 0.0116 0.1380 0.0000 0.0000 -0.3239 0.0000 0.0000 -0.9152 -0.0001 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.76%)d16.37( 94.24%) 0.0000 0.0000 0.0001 0.0000 0.0116 0.1381 0.0163 0.1951 0.0000 0.0000 -0.4576 0.0001 -0.0001 0.1620 -0.8407 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.1380 0.1951 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0001 0.0000 -0.0048 0.9710 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2071 0.1196 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0048 0.9710 0.0000 0.0000 0.1380 0.0000 0.0000 0.0975 0.1689 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2619 0.0221 -0.8161 0.0144 0.0001 0.0000 0.0083 0.0000 0.0000 0.0183 0.0110 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0110 0.0202 0.0000 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 0.2618 0.0221 0.4081 -0.0072 0.7068 -0.0125 -0.0041 -0.0072 -0.0162 0.0043 -0.0132 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0110 -0.0101 -0.0175 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 0.2619 0.0221 0.4080 -0.0072 -0.7068 0.0125 -0.0041 0.0072 0.0162 0.0042 -0.0132 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0110 -0.0101 0.0175 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.8884 -0.0377 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0352 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 0.8658 -0.0001 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0154 0.0089 124. (0.00459) 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 0.2974 -0.0142 0.3830 0.0184 0.7068 -0.0125 -0.0059 -0.0129 -0.0122 -0.0007 -0.0132 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 -0.0138 -0.0175 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.8567 0.0063 -0.0252 0.0257 -0.0001 0.0000 -0.0051 0.0000 0.0000 -0.0194 0.0110 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0227 -0.0037 0.0000 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2975 -0.0142 0.3829 0.0184 -0.7068 0.0125 -0.0059 0.0129 0.0121 -0.0007 -0.0132 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 -0.0138 0.0175 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.2962 0.0126 -0.8375 -0.0356 0.0001 0.0000 0.0221 0.0000 0.0000 0.0273 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 -0.2887 0.0000 0.8163 -0.0001 -0.0001 0.0000 0.0097 0.0000 0.0000 0.0120 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 -0.8567 0.0063 0.0125 -0.0128 0.0217 -0.0222 0.0025 0.0044 0.0001 -0.0193 0.0112 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0227 0.0018 0.0032 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2975 -0.0142 -0.8035 0.0016 0.0219 -0.0222 0.0141 -0.0013 0.0042 0.0134 0.0112 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 0.0221 0.0032 130. (0.00459) 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 0.2975 -0.0142 0.4206 -0.0200 -0.6850 -0.0097 -0.0082 0.0115 0.0163 0.0029 -0.0070 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 -0.0083 0.0207 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.2960 -0.0126 -0.4189 -0.0178 -0.7253 -0.0308 0.0110 0.0191 0.0271 -0.0039 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 0.2885 0.0000 0.4082 -0.0001 0.7070 -0.0001 0.0048 0.0084 0.0119 -0.0017 0.0089 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.8567 0.0063 0.0125 -0.0128 -0.0218 0.0222 0.0025 -0.0044 -0.0001 -0.0193 0.0112 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0227 0.0018 -0.0032 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 0.2974 -0.0142 0.4207 -0.0200 0.6850 0.0097 -0.0082 -0.0115 -0.0163 0.0029 -0.0070 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 -0.0083 -0.0207 134. (0.00459) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2975 -0.0142 -0.8035 0.0016 -0.0218 0.0222 0.0141 0.0013 -0.0042 0.0134 0.0112 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 0.0221 -0.0032 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.2961 0.0126 0.4188 0.0178 -0.7253 -0.0308 -0.0110 0.0191 0.0271 0.0039 -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 -0.2886 0.0000 -0.4082 0.0001 0.7070 -0.0001 -0.0048 0.0084 0.0119 0.0017 -0.0089 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 44. RY*( 1) C 5 1.28 1.60 0.041 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.98 1.60 0.036 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 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 /132. BD*( 1) C 13 - H 14 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 0.041 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 23. RY*( 2) C 1 0.96 1.60 0.035 12. BD ( 1) C 9 - N 17 / 45. RY*( 2) C 5 0.96 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /133. BD*( 1) C 13 - H 15 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 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 0.96 1.60 0.035 16. BD ( 1) C 13 - N 17 / 45. RY*( 2) C 5 0.96 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 17. CR ( 1) C 1 /117. RY*( 8) N 17 0.89 11.08 0.088 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 18. CR ( 1) C 5 /118. RY*( 9) N 17 0.79 11.08 0.083 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 /116. RY*( 7) 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 /116. RY*( 7) 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 1.99118 -0.71141 127(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90688 44(v),125(v),128(v),132(v) 66(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71141 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71141 135(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90689 22(v),120(v),129(v),134(v) 88(v),66(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71141 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71141 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90689 89(v),121(v),133(v),124(v) 45(v),23(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71141 123(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71141 131(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71141 127(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90689 67(v),122(v),130(v),126(v) 23(v),45(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29151 117(v),32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29151 118(v),54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29151 116(v),76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29151 116(v),98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47988 46(v),24(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69105 23. RY*( 2) C 1 0.00304 0.69107 24. RY*( 3) C 1 0.00145 0.91452 25. RY*( 4) C 1 0.00027 0.83226 26. RY*( 5) C 1 0.00001 1.87125 27. RY*( 6) C 1 0.00001 1.87121 28. RY*( 7) C 1 0.00001 2.14523 29. RY*( 8) C 1 0.00002 2.12036 30. RY*( 9) C 1 0.00001 2.13736 31. RY*( 10) C 1 0.00000 3.88481 32. RY*( 1) H 2 0.00050 0.46984 33. RY*( 2) H 2 0.00006 2.17031 34. RY*( 3) H 2 0.00005 2.15984 35. RY*( 4) H 2 0.00000 2.77213 36. RY*( 1) H 3 0.00050 0.46984 37. RY*( 2) H 3 0.00005 2.16097 38. RY*( 3) H 3 0.00006 2.16917 39. RY*( 4) H 3 0.00000 2.77210 40. RY*( 1) H 4 0.00050 0.46984 41. RY*( 2) H 4 0.00005 2.16097 42. RY*( 3) H 4 0.00006 2.16917 43. RY*( 4) H 4 0.00000 2.77210 44. RY*( 1) C 5 0.00304 0.69106 45. RY*( 2) C 5 0.00304 0.69103 46. RY*( 3) C 5 0.00145 0.91446 47. RY*( 4) C 5 0.00027 0.83232 48. RY*( 5) C 5 0.00002 1.89946 49. RY*( 6) C 5 0.00001 2.02933 50. RY*( 7) C 5 0.00001 1.98716 51. RY*( 8) C 5 0.00001 2.09339 52. RY*( 9) C 5 0.00001 2.13614 53. RY*( 10) C 5 0.00000 3.88477 54. RY*( 1) H 6 0.00050 0.46984 55. RY*( 2) H 6 0.00005 2.16705 56. RY*( 3) H 6 0.00005 2.16309 57. RY*( 4) H 6 0.00000 2.77212 58. RY*( 1) H 7 0.00050 0.46984 59. RY*( 2) H 7 0.00006 2.17031 60. RY*( 3) H 7 0.00005 2.15984 61. RY*( 4) H 7 0.00000 2.77211 62. RY*( 1) H 8 0.00050 0.46984 63. RY*( 2) H 8 0.00005 2.16705 64. RY*( 3) H 8 0.00005 2.16309 65. RY*( 4) H 8 0.00000 2.77212 66. RY*( 1) C 9 0.00304 0.69105 67. RY*( 2) C 9 0.00304 0.69105 68. RY*( 3) C 9 0.00145 0.91448 69. RY*( 4) C 9 0.00027 0.83230 70. RY*( 5) C 9 0.00001 1.99798 71. RY*( 6) C 9 0.00001 1.93099 72. RY*( 7) C 9 0.00001 2.03089 73. RY*( 8) C 9 0.00001 2.16794 74. RY*( 9) C 9 0.00001 2.01764 75. RY*( 10) C 9 0.00000 3.88478 76. RY*( 1) H 10 0.00050 0.46983 77. RY*( 2) H 10 0.00005 2.16758 78. RY*( 3) H 10 0.00005 2.16257 79. RY*( 4) H 10 0.00000 2.77212 80. RY*( 1) H 11 0.00050 0.46985 81. RY*( 2) H 11 0.00005 2.16758 82. RY*( 3) H 11 0.00005 2.16255 83. RY*( 4) H 11 0.00000 2.77210 84. RY*( 1) H 12 0.00050 0.46984 85. RY*( 2) H 12 0.00005 2.16663 86. RY*( 3) H 12 0.00005 2.16351 87. RY*( 4) H 12 0.00000 2.77211 88. RY*( 1) C 13 0.00304 0.69105 89. RY*( 2) C 13 0.00304 0.69105 90. RY*( 3) C 13 0.00145 0.91448 91. RY*( 4) C 13 0.00027 0.83230 92. RY*( 5) C 13 0.00001 1.99799 93. RY*( 6) C 13 0.00001 1.93099 94. RY*( 7) C 13 0.00001 2.03089 95. RY*( 8) C 13 0.00001 2.16793 96. RY*( 9) C 13 0.00001 2.01764 97. RY*( 10) C 13 0.00000 3.88478 98. RY*( 1) H 14 0.00050 0.46983 99. RY*( 2) H 14 0.00005 2.16758 100. RY*( 3) H 14 0.00005 2.16256 101. RY*( 4) H 14 0.00000 2.77212 102. RY*( 1) H 15 0.00050 0.46984 103. RY*( 2) H 15 0.00005 2.16663 104. RY*( 3) H 15 0.00005 2.16351 105. RY*( 4) H 15 0.00000 2.77211 106. RY*( 1) H 16 0.00050 0.46985 107. RY*( 2) H 16 0.00005 2.16758 108. RY*( 3) H 16 0.00005 2.16255 109. RY*( 4) H 16 0.00000 2.77210 110. RY*( 1) N 17 0.00070 1.71279 111. RY*( 2) N 17 0.00070 1.71279 112. RY*( 3) N 17 0.00062 1.57254 113. RY*( 4) N 17 0.00058 2.12433 114. RY*( 5) N 17 0.00058 2.12431 115. RY*( 6) N 17 0.00058 2.12432 116. RY*( 7) N 17 0.00022 0.79000 117. RY*( 8) N 17 0.00022 0.79005 118. RY*( 9) N 17 0.00022 0.78998 119. RY*( 10) N 17 0.00000 3.84417 120. BD*( 1) C 1 - H 2 0.00459 0.27783 121. BD*( 1) C 1 - H 3 0.00459 0.27782 122. BD*( 1) C 1 - H 4 0.00459 0.27782 123. BD*( 1) C 1 - N 17 0.01803 0.06155 124. BD*( 1) C 5 - H 6 0.00459 0.27783 125. BD*( 1) C 5 - H 7 0.00459 0.27783 126. BD*( 1) C 5 - H 8 0.00459 0.27783 127. BD*( 1) C 5 - N 17 0.01803 0.06157 128. BD*( 1) C 9 - H 10 0.00459 0.27783 129. BD*( 1) C 9 - H 11 0.00459 0.27782 130. BD*( 1) C 9 - H 12 0.00459 0.27782 131. BD*( 1) C 9 - N 17 0.01803 0.06156 132. BD*( 1) C 13 - H 14 0.00459 0.27783 133. BD*( 1) C 13 - H 15 0.00459 0.27782 134. BD*( 1) C 13 - H 16 0.00459 0.27782 135. BD*( 1) C 13 - N 17 0.01803 0.06156 ------------------------------- Total Lewis 41.82961 ( 99.5943%) Valence non-Lewis 0.12716 ( 0.3028%) Rydberg non-Lewis 0.04323 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000067 -0.000000052 -0.000000004 2 1 -0.000000017 -0.000000040 -0.000000010 3 1 -0.000000010 0.000000016 0.000000042 4 1 -0.000000009 0.000000034 -0.000000034 5 6 0.000000078 -0.000000139 0.000000001 6 1 0.000000015 0.000000032 0.000000018 7 1 -0.000000027 0.000000020 0.000000012 8 1 -0.000000005 0.000000026 -0.000000029 9 6 0.000000039 0.000000016 0.000000052 10 1 -0.000000028 0.000000019 0.000000011 11 1 0.000000003 -0.000000030 0.000000008 12 1 0.000000025 0.000000012 -0.000000029 13 6 0.000000042 0.000000019 -0.000000038 14 1 -0.000000030 -0.000000002 -0.000000021 15 1 0.000000003 0.000000022 0.000000021 16 1 0.000000026 -0.000000029 0.000000003 17 7 -0.000000039 0.000000076 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000139 RMS 0.000000036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000024 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.00244 0.00244 0.00244 0.04745 Eigenvalues --- 0.04745 0.04746 0.05832 0.05832 0.05832 Eigenvalues --- 0.05832 0.05832 0.05832 0.05832 0.05832 Eigenvalues --- 0.14390 0.14390 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.31408 Eigenvalues --- 0.31409 0.31409 0.31409 0.34793 0.34793 Eigenvalues --- 0.34793 0.34793 0.34794 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34794 RFO step: Lambda= 0.00000000D+00 EMin= 2.44204994D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R2 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R3 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R4 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 R5 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R8 2.85238 0.00000 0.00000 0.00000 0.00000 2.85238 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R16 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 A1 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A2 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A3 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A4 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A5 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A6 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A7 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A10 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A11 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A12 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A13 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A14 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A15 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A16 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A17 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A18 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A19 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A20 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A21 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A22 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A23 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A24 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A27 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A28 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A29 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D3 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04718 D4 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D5 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04721 D8 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D10 1.04718 0.00000 0.00000 0.00000 0.00000 1.04719 D11 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D12 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D15 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D16 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D17 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D18 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D19 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D22 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04714 0.00000 0.00000 0.00000 0.00000 1.04715 D25 1.04717 0.00000 0.00000 0.00000 0.00000 1.04718 D26 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04721 D27 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 1.04724 0.00000 0.00000 0.00000 0.00000 1.04724 D31 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D32 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D33 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D34 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.04715 0.00000 0.00000 0.00000 0.00000 -1.04715 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000006 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-5.122060D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0451 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0451 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8896 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0459 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8914 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8914 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0461 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0459 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8893 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0461 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8917 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8893 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0457 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0458 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8915 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0454 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8893 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8907 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0458 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0457 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8915 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0454 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8907 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8893 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4708 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4698 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4698 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4728 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4728 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 179.9997 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 59.9989 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9994 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0009 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 179.9982 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9999 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.0004 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.0005 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.9987 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9992 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 179.9982 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -59.9998 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9997 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0012 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0007 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9997 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 59.9993 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -179.9987 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 179.9995 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.9999 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0031 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0006 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 179.9998 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9968 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9986 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0011 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.996 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -180.0001 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0004 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 60.0025 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -59.9991 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0005 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -179.9966 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 60.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.9997 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -59.9974 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.073504 1.495572 -0.000114 2 1 0 -4.426530 2.526987 -0.000190 3 1 0 -4.426359 0.979786 -0.893380 4 1 0 -4.426494 0.979871 0.893147 5 6 0 -2.060815 0.072658 0.000113 6 1 0 -2.429305 -0.432076 -0.893144 7 1 0 -0.970707 0.083775 0.000190 8 1 0 -2.429433 -0.431980 0.893370 9 6 0 -2.061124 2.207391 1.232439 10 1 0 -0.971016 2.201978 1.222997 11 1 0 -2.429808 3.233277 1.222741 12 1 0 -2.429753 1.686182 2.116133 13 6 0 -2.060937 2.207262 -1.232437 14 1 0 -0.970831 2.201859 -1.222825 15 1 0 -2.429425 1.685954 -2.116132 16 1 0 -2.429631 3.233146 -1.222907 17 7 0 -2.564072 1.495708 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090158 0.000000 3 H 1.090168 1.786510 0.000000 4 H 1.090168 1.786510 1.786527 0.000000 5 C 2.464874 3.408862 2.686449 2.686444 0.000000 6 H 2.686396 3.679990 2.445727 3.028728 1.090159 7 H 3.408888 4.232256 3.680059 3.680058 1.090165 8 H 2.686400 3.679991 3.028742 2.445727 1.090159 9 C 2.464863 2.686385 3.408880 2.686430 2.464896 10 H 3.408878 3.679999 4.232281 3.680038 2.686469 11 H 2.686397 2.445670 3.680001 3.028734 3.408884 12 H 2.686401 3.028678 3.680027 2.445720 2.686469 13 C 2.464863 2.686390 2.686425 3.408880 2.464896 14 H 3.408878 3.680000 3.680037 4.232281 2.686474 15 H 2.686406 3.028692 2.445720 3.680027 2.686464 16 H 2.686393 2.445670 3.028720 3.680000 3.408884 17 N 1.509432 2.128917 2.128947 2.128947 1.509417 6 7 8 9 10 6 H 0.000000 7 H 1.786520 0.000000 8 H 1.786514 1.786520 0.000000 9 C 3.408877 2.686483 2.686429 0.000000 10 H 3.680068 2.445822 3.028758 1.090162 0.000000 11 H 4.232231 3.680077 3.680027 1.090168 1.786520 12 H 3.680049 3.028817 2.445763 1.090165 1.786519 13 C 2.686433 2.686478 3.408877 2.464877 2.686469 14 H 3.028771 2.445822 3.680069 2.686464 2.445822 15 H 2.445762 3.028804 3.680048 3.408881 3.680084 16 H 3.680027 3.680077 4.232231 2.686391 3.028748 17 N 2.128901 2.128935 2.128901 1.509423 2.128936 11 12 13 14 15 11 H 0.000000 12 H 1.786520 0.000000 13 C 2.686387 3.408881 0.000000 14 H 3.028734 3.680083 1.090162 0.000000 15 H 3.679983 4.232264 1.090165 1.786519 0.000000 16 H 2.445648 3.679984 1.090168 1.786520 1.786520 17 N 2.128913 2.128929 1.509423 2.128936 2.128929 16 17 16 H 0.000000 17 N 2.128913 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174886 4.6174485 4.6174129 1\1\GINC-DYN1214-9\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\TC1309\27-Jan-20 14\0\\# opt=tight b3lyp/6-31g(d,p) nosymm pop=nbo geom=connectivity in t=ultrafine scf=conver=9\\N(CH3)4+ MO\\1,1\C,-4.07350445,1.49557202,-0 .00011425\H,-4.42653026,2.52698676,-0.00019007\H,-4.42635913,0.9797858 5,-0.89337998\H,-4.42649445,0.97987083,0.89314708\C,-2.06081547,0.0726 5763,0.00011253\H,-2.42930492,-0.43207615,-0.89314354\H,-0.9707074,0.0 8377516,0.0001898\H,-2.42943254,-0.43198046,0.89337002\C,-2.06112352,2 .20739075,1.23243922\H,-0.97101603,2.20197847,1.22299709\H,-2.42980843 ,3.23327716,1.22274067\H,-2.42975318,1.68618165,2.11613252\C,-2.060936 89,2.20726175,-1.23243741\H,-0.97083084,2.20185934,-1.22282467\H,-2.42 94246,1.6859544,-2.11613195\H,-2.42963145,3.23314627,-1.22290701\N,-2. 56407248,1.49570757,0.00000007\\Version=EM64M-G09RevD.01\HF=-214.18127 32\RMSD=7.523e-10\RMSF=3.609e-08\Dipole=-0.0000106,0.0000086,0.\Quadru pole=12.9892165,-2.5000642,-10.4891522,-13.6957063,-0.0000003,0.\PG=C0 1 [X(C4H12N1)]\\@ TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 0 days 0 hours 2 minutes 37.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 15:25:47 2014.