Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11488. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\hk4117\Desktop\3rdyearlab\huriye_N_cation_opt_6-41G_fr eq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq ub3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,116=2,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------- [N(CH3)4] cation frequency -------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.18333 1.05294 -1.06586 H -0.57131 0.57867 -1.96752 H 0.78112 1.51698 -1.27313 H -0.88839 1.80181 -0.70456 C 0.97447 -1.04473 -0.48714 H 1.93007 -0.56463 -0.69877 H 1.09949 -1.79995 0.28906 H 0.57746 -1.50247 -1.3934 C 0.53762 0.64306 1.25529 H -0.17291 1.3952 1.59867 H 0.66645 -0.12511 2.01803 H 1.49645 1.11022 1.02975 C -1.32876 -0.65126 0.2977 H -1.70828 -1.11201 -0.61451 H -1.18551 -1.40959 1.06769 H -2.0246 0.11097 0.64878 N 0. -0.00001 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183328 1.052935 -1.065857 2 1 0 -0.571312 0.578666 -1.967522 3 1 0 0.781117 1.516981 -1.273134 4 1 0 -0.888393 1.801805 -0.704557 5 6 0 0.974470 -1.044733 -0.487135 6 1 0 1.930067 -0.564626 -0.698765 7 1 0 1.099494 -1.799948 0.289059 8 1 0 0.577455 -1.502466 -1.393401 9 6 0 0.537615 0.643061 1.255291 10 1 0 -0.172908 1.395200 1.598668 11 1 0 0.666453 -0.125112 2.018035 12 1 0 1.496448 1.110216 1.029749 13 6 0 -1.328758 -0.651264 0.297699 14 1 0 -1.708283 -1.112010 -0.614514 15 1 0 -1.185505 -1.409587 1.067688 16 1 0 -2.024600 0.110972 0.648781 17 7 0 -0.000004 -0.000011 -0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090166 0.000000 3 H 1.090164 1.786526 0.000000 4 H 1.090165 1.786530 1.786524 0.000000 5 C 2.464879 2.686338 2.686551 3.408858 0.000000 6 H 2.686577 3.028821 2.446032 3.680183 1.090163 7 H 3.408867 3.679885 3.680194 4.232209 1.090164 8 H 2.686289 2.445484 3.028697 3.679867 1.090164 9 C 2.464850 3.408869 2.686254 2.686483 2.464861 10 H 2.686438 3.680104 3.028571 2.445832 3.408860 11 H 3.408858 4.232261 3.679866 3.680090 2.686346 12 H 2.686353 3.679920 2.445491 3.028792 2.686485 13 C 2.464871 2.686574 3.408867 2.686259 2.464882 14 H 2.686296 2.445755 3.680012 3.028307 2.686618 15 H 3.408869 3.680066 4.232239 3.679968 2.686277 16 H 2.686552 3.029162 3.680036 2.445691 3.408868 17 N 1.509415 2.128935 2.128910 2.128888 1.509415 6 7 8 9 10 6 H 0.000000 7 H 1.786524 0.000000 8 H 1.786511 1.786531 0.000000 9 C 2.686218 2.686560 3.408877 0.000000 10 H 3.679894 3.680089 4.232256 1.090167 0.000000 11 H 3.028349 2.445804 3.680071 1.090169 1.786545 12 H 2.445584 3.029067 3.679988 1.090167 1.786515 13 C 3.408869 2.686253 2.686636 2.464875 2.686359 14 H 3.680261 3.028748 2.446164 3.408886 3.679898 15 H 3.679824 2.445376 3.028797 2.686578 3.028881 16 H 4.232222 3.679807 3.680269 2.686246 2.445463 17 N 2.128902 2.128903 2.128936 1.509423 2.128915 11 12 13 14 15 11 H 0.000000 12 H 1.786515 0.000000 13 C 2.686496 3.408885 0.000000 14 H 3.680170 4.232280 1.090165 0.000000 15 H 2.445973 3.680179 1.090164 1.786520 0.000000 16 H 3.028590 3.679865 1.090164 1.786521 1.786523 17 N 2.128925 2.128938 1.509420 2.128937 2.128919 16 17 16 H 0.000000 17 N 2.128905 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186844 -1.053283 -1.064902 2 1 0 0.565226 -0.577229 -1.969701 3 1 0 -0.774472 -1.526579 -1.265699 4 1 0 0.900849 -1.794934 -0.706277 5 6 0 -0.986845 1.034779 -0.483457 6 1 0 -1.939190 0.545496 -0.688628 7 1 0 -1.114323 1.790326 0.292014 8 1 0 -0.599307 1.494372 -1.392878 9 6 0 -0.524406 -0.645524 1.259607 10 1 0 0.194983 -1.390429 1.600284 11 1 0 -0.655895 0.122919 2.021626 12 1 0 -1.480187 -1.121913 1.040518 13 6 0 1.324407 0.664031 0.288749 14 1 0 1.694394 1.126464 -0.626523 15 1 0 1.178637 1.422506 1.058115 16 1 0 2.029254 -0.091090 0.637235 17 7 0 0.000004 0.000011 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175104 4.6174967 4.6174418 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0909649374 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-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 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Keep R1 and R2 ints in memory in canonical form, NReq=85614580. 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(UB3LYP) = -214.181273793 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=85546237. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.87D-15 1.85D-09 XBig12= 5.14D+01 1.55D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.87D-15 1.85D-09 XBig12= 1.49D+00 1.87D-01. 51 vectors produced by pass 2 Test12= 8.87D-15 1.85D-09 XBig12= 5.26D-03 9.26D-03. 51 vectors produced by pass 3 Test12= 8.87D-15 1.85D-09 XBig12= 5.06D-06 2.92D-04. 51 vectors produced by pass 4 Test12= 8.87D-15 1.85D-09 XBig12= 2.46D-09 5.98D-06. 9 vectors produced by pass 5 Test12= 8.87D-15 1.85D-09 XBig12= 1.08D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 8.87D-15 1.85D-09 XBig12= 3.79D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 267 with 54 vectors. Isotropic polarizability for W= 0.000000 47.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19646 -0.92556 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58034 -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 -- -0.00426 -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 0.44843 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 -- 0.73002 0.73118 0.73118 0.73119 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27495 1.27495 1.27497 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30286 1.58821 1.61880 1.61881 Alpha virt. eigenvalues -- 1.61881 1.63902 1.63903 1.69275 1.69277 Alpha virt. eigenvalues -- 1.69278 1.82226 1.82226 1.82226 1.83660 Alpha virt. eigenvalues -- 1.86857 1.86858 1.86859 1.90598 1.91320 Alpha virt. eigenvalues -- 1.91320 1.91321 1.92364 1.92364 2.10497 Alpha virt. eigenvalues -- 2.10497 2.10498 2.21820 2.21821 2.21821 Alpha virt. eigenvalues -- 2.40721 2.40722 2.44140 2.44141 2.44142 Alpha virt. eigenvalues -- 2.47239 2.47841 2.47842 2.47842 2.66408 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71267 2.71267 2.75276 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95983 3.03760 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20523 3.20524 3.20524 3.23326 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32452 3.32453 3.96325 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33176 Beta occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Beta occ. eigenvalues -- -1.19646 -0.92556 -0.92556 -0.92556 -0.80746 Beta occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Beta occ. eigenvalues -- -0.58035 -0.58035 -0.58034 -0.57934 -0.57934 Beta occ. eigenvalues -- -0.57934 Beta virt. eigenvalues -- -0.13302 -0.06862 -0.06663 -0.06663 -0.06662 Beta virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Beta virt. eigenvalues -- -0.00426 -0.00425 -0.00425 0.03887 0.03887 Beta virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Beta virt. eigenvalues -- 0.29680 0.37132 0.44843 0.44844 0.44844 Beta virt. eigenvalues -- 0.54824 0.54825 0.54825 0.62479 0.62480 Beta virt. eigenvalues -- 0.62481 0.67851 0.67852 0.67852 0.67968 Beta virt. eigenvalues -- 0.73002 0.73118 0.73118 0.73119 0.73826 Beta virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Beta virt. eigenvalues -- 1.03590 1.27495 1.27495 1.27497 1.30285 Beta virt. eigenvalues -- 1.30285 1.30286 1.58821 1.61880 1.61881 Beta virt. eigenvalues -- 1.61881 1.63902 1.63903 1.69275 1.69277 Beta virt. eigenvalues -- 1.69278 1.82226 1.82226 1.82226 1.83660 Beta virt. eigenvalues -- 1.86857 1.86858 1.86859 1.90598 1.91320 Beta virt. eigenvalues -- 1.91320 1.91321 1.92364 1.92364 2.10497 Beta virt. eigenvalues -- 2.10497 2.10498 2.21820 2.21821 2.21821 Beta virt. eigenvalues -- 2.40721 2.40722 2.44140 2.44141 2.44142 Beta virt. eigenvalues -- 2.47239 2.47841 2.47842 2.47842 2.66408 Beta virt. eigenvalues -- 2.66409 2.66409 2.71267 2.71267 2.75276 Beta virt. eigenvalues -- 2.75277 2.75277 2.95983 3.03760 3.03761 Beta virt. eigenvalues -- 3.03761 3.20523 3.20524 3.20524 3.23326 Beta virt. eigenvalues -- 3.23327 3.23327 3.32452 3.32453 3.96325 Beta virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928721 0.390121 0.390122 0.390122 -0.045926 -0.002988 2 H 0.390121 0.499891 -0.023036 -0.023035 -0.002992 -0.000389 3 H 0.390122 -0.023036 0.499894 -0.023036 -0.002988 0.003154 4 H 0.390122 -0.023035 -0.023036 0.499896 0.003863 0.000010 5 C -0.045926 -0.002992 -0.002988 0.003863 4.928700 0.390123 6 H -0.002988 -0.000389 0.003154 0.000010 0.390123 0.499901 7 H 0.003863 0.000011 0.000010 -0.000192 0.390122 -0.023037 8 H -0.002991 0.003157 -0.000389 0.000011 0.390122 -0.023037 9 C -0.045927 0.003862 -0.002991 -0.002990 -0.045923 -0.002990 10 H -0.002989 0.000010 -0.000389 0.003155 0.003862 0.000011 11 H 0.003863 -0.000192 0.000011 0.000010 -0.002989 -0.000389 12 H -0.002992 0.000011 0.003157 -0.000389 -0.002991 0.003156 13 C -0.045926 -0.002991 0.003863 -0.002990 -0.045924 0.003863 14 H -0.002989 0.003155 0.000011 -0.000389 -0.002987 0.000010 15 H 0.003862 0.000010 -0.000192 0.000011 -0.002992 0.000011 16 H -0.002991 -0.000388 0.000010 0.003156 0.003862 -0.000192 17 N 0.240688 -0.028837 -0.028841 -0.028842 0.240681 -0.028841 7 8 9 10 11 12 1 C 0.003863 -0.002991 -0.045927 -0.002989 0.003863 -0.002992 2 H 0.000011 0.003157 0.003862 0.000010 -0.000192 0.000011 3 H 0.000010 -0.000389 -0.002991 -0.000389 0.000011 0.003157 4 H -0.000192 0.000011 -0.002990 0.003155 0.000010 -0.000389 5 C 0.390122 0.390122 -0.045923 0.003862 -0.002989 -0.002991 6 H -0.023037 -0.023037 -0.002990 0.000011 -0.000389 0.003156 7 H 0.499902 -0.023036 -0.002990 0.000010 0.003155 -0.000388 8 H -0.023036 0.499894 0.003862 -0.000192 0.000010 0.000010 9 C -0.002990 0.003862 4.928712 0.390121 0.390121 0.390121 10 H 0.000010 -0.000192 0.390121 0.499899 -0.023034 -0.023037 11 H 0.003155 0.000010 0.390121 -0.023034 0.499895 -0.023037 12 H -0.000388 0.000010 0.390121 -0.023037 -0.023037 0.499897 13 C -0.002992 -0.002988 -0.045925 -0.002992 -0.002988 0.003862 14 H -0.000389 0.003153 0.003862 0.000010 0.000010 -0.000192 15 H 0.003158 -0.000389 -0.002989 -0.000389 0.003154 0.000010 16 H 0.000011 0.000010 -0.002991 0.003157 -0.000389 0.000011 17 N -0.028841 -0.028837 0.240690 -0.028840 -0.028841 -0.028837 13 14 15 16 17 1 C -0.045926 -0.002989 0.003862 -0.002991 0.240688 2 H -0.002991 0.003155 0.000010 -0.000388 -0.028837 3 H 0.003863 0.000011 -0.000192 0.000010 -0.028841 4 H -0.002990 -0.000389 0.000011 0.003156 -0.028842 5 C -0.045924 -0.002987 -0.002992 0.003862 0.240681 6 H 0.003863 0.000010 0.000011 -0.000192 -0.028841 7 H -0.002992 -0.000389 0.003158 0.000011 -0.028841 8 H -0.002988 0.003153 -0.000389 0.000010 -0.028837 9 C -0.045925 0.003862 -0.002989 -0.002991 0.240690 10 H -0.002992 0.000010 -0.000389 0.003157 -0.028840 11 H -0.002988 0.000010 0.003154 -0.000389 -0.028841 12 H 0.003862 -0.000192 0.000010 0.000011 -0.028837 13 C 4.928706 0.390122 0.390121 0.390122 0.240687 14 H 0.390122 0.499892 -0.023037 -0.023036 -0.028839 15 H 0.390121 -0.023037 0.499896 -0.023035 -0.028838 16 H 0.390122 -0.023036 -0.023035 0.499900 -0.028840 17 N 0.240687 -0.028839 -0.028838 -0.028840 6.780329 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 N 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.195644 0.000000 2 H 0.181631 0.000000 3 H 0.181631 0.000000 4 H 0.181627 0.000000 5 C -0.195624 0.000000 6 H 0.181625 0.000000 7 H 0.181624 0.000000 8 H 0.181628 0.000000 9 C -0.195635 0.000000 10 H 0.181626 0.000000 11 H 0.181630 0.000000 12 H 0.181628 0.000000 13 C -0.195631 0.000000 14 H 0.181633 0.000000 15 H 0.181627 0.000000 16 H 0.181625 0.000000 17 N -0.397002 0.000000 Sum of Mulliken charges = 1.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.349245 0.000000 5 C 0.349254 0.000000 9 C 0.349249 0.000000 13 C 0.349253 0.000000 17 N -0.397002 0.000000 APT charges: 1 1 C 0.190841 2 H 0.049964 3 H 0.049971 4 H 0.049968 5 C 0.190835 6 H 0.049968 7 H 0.049961 8 H 0.049967 9 C 0.190831 10 H 0.049965 11 H 0.049969 12 H 0.049965 13 C 0.190843 14 H 0.049971 15 H 0.049961 16 H 0.049965 17 N -0.362945 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340744 5 C 0.340731 9 C 0.340730 13 C 0.340740 17 N -0.362945 Electronic spatial extent (au): = 447.1172 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8378 YY= -25.8378 ZZ= -25.8379 XY= 0.0001 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0001 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4562 YYY= -0.0129 ZZZ= 0.2594 XYY= -0.1808 XXY= 0.7287 XXZ= 0.1292 XZZ= -0.2753 YZZ= -0.7155 YYZ= -0.3890 XYZ= 0.5155 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6456 YYYY= -179.2721 ZZZZ= -174.6216 XXXY= 2.6326 XXXZ= 3.9264 YYYX= -3.2462 YYYZ= 1.8883 ZZZX= -4.6895 ZZZY= -0.4966 XXYY= -55.3833 XXZZ= -60.0289 YYZZ= -54.4014 XXYZ= -1.3924 YYXZ= 0.7623 ZZXY= 0.6149 N-N= 2.130909649374D+02 E-N=-9.116425837374D+02 KE= 2.120121311634D+02 Exact polarizability: 47.613 0.000 47.613 0.000 0.000 47.613 Approx polarizability: 63.537 0.000 63.537 0.000 0.000 63.537 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 C(13) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 C(13) 0.00000 0.00000 0.00000 0.00000 10 H(1) 0.00000 0.00000 0.00000 0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 H(1) 0.00000 0.00000 0.00000 0.00000 13 C(13) 0.00000 0.00000 0.00000 0.00000 14 H(1) 0.00000 0.00000 0.00000 0.00000 15 H(1) 0.00000 0.00000 0.00000 0.00000 16 H(1) 0.00000 0.00000 0.00000 0.00000 17 N(14) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 13 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 14 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 15 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 16 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 17 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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] cation frequency Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 2 C 1 S Val( 2S) 1.11517 3 C 1 S Ryd( 3S) 0.00132 4 C 1 S Ryd( 4S) 0.00001 5 C 1 px Val( 2p) 1.27996 6 C 1 px Ryd( 3p) 0.00307 7 C 1 py Val( 2p) 1.03990 8 C 1 py Ryd( 3p) 0.00316 9 C 1 pz Val( 2p) 1.03443 10 C 1 pz Ryd( 3p) 0.00316 11 C 1 dxy Ryd( 3d) 0.00084 12 C 1 dxz Ryd( 3d) 0.00047 13 C 1 dyz Ryd( 3d) 0.00135 14 C 1 dx2y2 Ryd( 3d) 0.00052 15 C 1 dz2 Ryd( 3d) 0.00059 16 H 2 S Val( 1S) 0.72993 17 H 2 S Ryd( 2S) 0.00050 18 H 2 px Ryd( 2p) 0.00010 19 H 2 py Ryd( 2p) 0.00008 20 H 2 pz Ryd( 2p) 0.00032 21 H 3 S Val( 1S) 0.72993 22 H 3 S Ryd( 2S) 0.00050 23 H 3 px Ryd( 2p) 0.00028 24 H 3 py Ryd( 2p) 0.00014 25 H 3 pz Ryd( 2p) 0.00008 26 H 4 S Val( 1S) 0.72994 27 H 4 S Ryd( 2S) 0.00050 28 H 4 px Ryd( 2p) 0.00019 29 H 4 py Ryd( 2p) 0.00024 30 H 4 pz Ryd( 2p) 0.00006 31 C 5 S Cor( 1S) 1.99947 32 C 5 S Val( 2S) 1.11517 33 C 5 S Ryd( 3S) 0.00132 34 C 5 S Ryd( 4S) 0.00001 35 C 5 px Val( 2p) 1.07019 36 C 5 px Ryd( 3p) 0.00315 37 C 5 py Val( 2p) 1.04855 38 C 5 py Ryd( 3p) 0.00316 39 C 5 pz Val( 2p) 1.23555 40 C 5 pz Ryd( 3p) 0.00309 41 C 5 dxy Ryd( 3d) 0.00120 42 C 5 dxz Ryd( 3d) 0.00054 43 C 5 dyz Ryd( 3d) 0.00099 44 C 5 dx2y2 Ryd( 3d) 0.00040 45 C 5 dz2 Ryd( 3d) 0.00064 46 H 6 S Val( 1S) 0.72994 47 H 6 S Ryd( 2S) 0.00050 48 H 6 px Ryd( 2p) 0.00034 49 H 6 py Ryd( 2p) 0.00008 50 H 6 pz Ryd( 2p) 0.00007 51 H 7 S Val( 1S) 0.72994 52 H 7 S Ryd( 2S) 0.00050 53 H 7 px Ryd( 2p) 0.00007 54 H 7 py Ryd( 2p) 0.00025 55 H 7 pz Ryd( 2p) 0.00018 56 H 8 S Val( 1S) 0.72993 57 H 8 S Ryd( 2S) 0.00050 58 H 8 px Ryd( 2p) 0.00007 59 H 8 py Ryd( 2p) 0.00014 60 H 8 pz Ryd( 2p) 0.00029 61 C 9 S Cor( 1S) 1.99947 62 C 9 S Val( 2S) 1.11517 63 C 9 S Ryd( 3S) 0.00132 64 C 9 S Ryd( 4S) 0.00001 65 C 9 px Val( 2p) 1.22632 66 C 9 px Ryd( 3p) 0.00309 67 C 9 py Val( 2p) 1.19466 68 C 9 py Ryd( 3p) 0.00310 69 C 9 pz Val( 2p) 0.93330 70 C 9 pz Ryd( 3p) 0.00320 71 C 9 dxy Ryd( 3d) 0.00088 72 C 9 dxz Ryd( 3d) 0.00060 73 C 9 dyz Ryd( 3d) 0.00113 74 C 9 dx2y2 Ryd( 3d) 0.00042 75 C 9 dz2 Ryd( 3d) 0.00073 76 H 10 S Val( 1S) 0.72994 77 H 10 S Ryd( 2S) 0.00050 78 H 10 px Ryd( 2p) 0.00016 79 H 10 py Ryd( 2p) 0.00023 80 H 10 pz Ryd( 2p) 0.00011 81 H 11 S Val( 1S) 0.72993 82 H 11 S Ryd( 2S) 0.00050 83 H 11 px Ryd( 2p) 0.00007 84 H 11 py Ryd( 2p) 0.00017 85 H 11 pz Ryd( 2p) 0.00026 86 H 12 S Val( 1S) 0.72994 87 H 12 S Ryd( 2S) 0.00050 88 H 12 px Ryd( 2p) 0.00032 89 H 12 py Ryd( 2p) 0.00013 90 H 12 pz Ryd( 2p) 0.00005 91 C 13 S Cor( 1S) 1.99947 92 C 13 S Val( 2S) 1.11517 93 C 13 S Ryd( 3S) 0.00132 94 C 13 S Ryd( 4S) 0.00001 95 C 13 px Val( 2p) 0.89590 96 C 13 px Ryd( 3p) 0.00321 97 C 13 py Val( 2p) 1.18926 98 C 13 py Ryd( 3p) 0.00311 99 C 13 pz Val( 2p) 1.26913 100 C 13 pz Ryd( 3p) 0.00308 101 C 13 dxy Ryd( 3d) 0.00109 102 C 13 dxz Ryd( 3d) 0.00050 103 C 13 dyz Ryd( 3d) 0.00093 104 C 13 dx2y2 Ryd( 3d) 0.00056 105 C 13 dz2 Ryd( 3d) 0.00069 106 H 14 S Val( 1S) 0.72993 107 H 14 S Ryd( 2S) 0.00050 108 H 14 px Ryd( 2p) 0.00012 109 H 14 py Ryd( 2p) 0.00013 110 H 14 pz Ryd( 2p) 0.00025 111 H 15 S Val( 1S) 0.72994 112 H 15 S Ryd( 2S) 0.00050 113 H 15 px Ryd( 2p) 0.00005 114 H 15 py Ryd( 2p) 0.00023 115 H 15 pz Ryd( 2p) 0.00022 116 H 16 S Val( 1S) 0.72994 117 H 16 S Ryd( 2S) 0.00050 118 H 16 px Ryd( 2p) 0.00024 119 H 16 py Ryd( 2p) 0.00017 120 H 16 pz Ryd( 2p) 0.00009 121 N 17 S Cor( 1S) 1.99950 122 N 17 S Val( 2S) 1.25377 123 N 17 S Ryd( 3S) 0.00062 124 N 17 S Ryd( 4S) 0.00000 125 N 17 px Val( 2p) 1.34529 126 N 17 px Ryd( 3p) 0.00024 127 N 17 py Val( 2p) 1.34529 128 N 17 py Ryd( 3p) 0.00024 129 N 17 pz Val( 2p) 1.34529 130 N 17 pz Ryd( 3p) 0.00024 131 N 17 dxy Ryd( 3d) 0.00101 132 N 17 dxz Ryd( 3d) 0.00083 133 N 17 dyz Ryd( 3d) 0.00104 134 N 17 dx2y2 Ryd( 3d) 0.00081 135 N 17 dz2 Ryd( 3d) 0.00088 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 0.72993 0.00100 0.73094 H 3 0.26906 0.00000 0.72993 0.00100 0.73094 H 4 0.26906 0.00000 0.72994 0.00100 0.73094 C 5 -0.48342 1.99947 4.46945 0.01450 6.48342 H 6 0.26906 0.00000 0.72994 0.00100 0.73094 H 7 0.26906 0.00000 0.72994 0.00100 0.73094 H 8 0.26906 0.00000 0.72993 0.00100 0.73094 C 9 -0.48342 1.99947 4.46946 0.01450 6.48342 H 10 0.26906 0.00000 0.72994 0.00100 0.73094 H 11 0.26907 0.00000 0.72993 0.00100 0.73093 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 0.26907 0.00000 0.72993 0.00100 0.73093 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 5.28965 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) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99973 -10.29165 2 C 1 S Val( 2S) 0.55758 -0.47638 3 C 1 S Ryd( 3S) 0.00066 1.10845 4 C 1 S Ryd( 4S) 0.00001 4.13161 5 C 1 px Val( 2p) 0.63998 -0.30091 6 C 1 px Ryd( 3p) 0.00154 0.52284 7 C 1 py Val( 2p) 0.51995 -0.28229 8 C 1 py Ryd( 3p) 0.00158 0.46289 9 C 1 pz Val( 2p) 0.51721 -0.28187 10 C 1 pz Ryd( 3p) 0.00158 0.46154 11 C 1 dxy Ryd( 3d) 0.00042 2.25566 12 C 1 dxz Ryd( 3d) 0.00023 2.02746 13 C 1 dyz Ryd( 3d) 0.00068 2.16645 14 C 1 dx2y2 Ryd( 3d) 0.00026 1.97788 15 C 1 dz2 Ryd( 3d) 0.00029 2.07628 16 H 2 S Val( 1S) 0.36497 -0.09192 17 H 2 S Ryd( 2S) 0.00025 0.47456 18 H 2 px Ryd( 2p) 0.00005 2.25007 19 H 2 py Ryd( 2p) 0.00004 2.24292 20 H 2 pz Ryd( 2p) 0.00016 2.60958 21 H 3 S Val( 1S) 0.36497 -0.09192 22 H 3 S Ryd( 2S) 0.00025 0.47456 23 H 3 px Ryd( 2p) 0.00014 2.67408 24 H 3 py Ryd( 2p) 0.00007 2.26932 25 H 3 pz Ryd( 2p) 0.00004 2.15916 26 H 4 S Val( 1S) 0.36497 -0.09192 27 H 4 S Ryd( 2S) 0.00025 0.47456 28 H 4 px Ryd( 2p) 0.00010 2.45414 29 H 4 py Ryd( 2p) 0.00012 2.45709 30 H 4 pz Ryd( 2p) 0.00003 2.19132 31 C 5 S Cor( 1S) 0.99973 -10.29165 32 C 5 S Val( 2S) 0.55758 -0.47637 33 C 5 S Ryd( 3S) 0.00066 1.10844 34 C 5 S Ryd( 4S) 0.00001 4.13162 35 C 5 px Val( 2p) 0.53509 -0.28464 36 C 5 px Ryd( 3p) 0.00157 0.47046 37 C 5 py Val( 2p) 0.52428 -0.28296 38 C 5 py Ryd( 3p) 0.00158 0.46506 39 C 5 pz Val( 2p) 0.61777 -0.29746 40 C 5 pz Ryd( 3p) 0.00154 0.51176 41 C 5 dxy Ryd( 3d) 0.00060 2.14257 42 C 5 dxz Ryd( 3d) 0.00027 2.00800 43 C 5 dyz Ryd( 3d) 0.00050 2.28021 44 C 5 dx2y2 Ryd( 3d) 0.00020 1.99489 45 C 5 dz2 Ryd( 3d) 0.00032 2.07807 46 H 6 S Val( 1S) 0.36497 -0.09192 47 H 6 S Ryd( 2S) 0.00025 0.47456 48 H 6 px Ryd( 2p) 0.00017 2.66320 49 H 6 py Ryd( 2p) 0.00004 2.25119 50 H 6 pz Ryd( 2p) 0.00004 2.18818 51 H 7 S Val( 1S) 0.36497 -0.09192 52 H 7 S Ryd( 2S) 0.00025 0.47457 53 H 7 px Ryd( 2p) 0.00003 2.14897 54 H 7 py Ryd( 2p) 0.00012 2.46997 55 H 7 pz Ryd( 2p) 0.00009 2.48363 56 H 8 S Val( 1S) 0.36497 -0.09192 57 H 8 S Ryd( 2S) 0.00025 0.47455 58 H 8 px Ryd( 2p) 0.00003 2.20877 59 H 8 py Ryd( 2p) 0.00007 2.26296 60 H 8 pz Ryd( 2p) 0.00015 2.63084 61 C 9 S Cor( 1S) 0.99973 -10.29165 62 C 9 S Val( 2S) 0.55759 -0.47638 63 C 9 S Ryd( 3S) 0.00066 1.10846 64 C 9 S Ryd( 4S) 0.00001 4.13161 65 C 9 px Val( 2p) 0.61316 -0.29675 66 C 9 px Ryd( 3p) 0.00155 0.50945 67 C 9 py Val( 2p) 0.59733 -0.29430 68 C 9 py Ryd( 3p) 0.00155 0.50155 69 C 9 pz Val( 2p) 0.46665 -0.27402 70 C 9 pz Ryd( 3p) 0.00160 0.43628 71 C 9 dxy Ryd( 3d) 0.00044 2.25401 72 C 9 dxz Ryd( 3d) 0.00030 1.97854 73 C 9 dyz Ryd( 3d) 0.00057 2.22966 74 C 9 dx2y2 Ryd( 3d) 0.00021 2.01242 75 C 9 dz2 Ryd( 3d) 0.00036 2.02907 76 H 10 S Val( 1S) 0.36497 -0.09192 77 H 10 S Ryd( 2S) 0.00025 0.47457 78 H 10 px Ryd( 2p) 0.00008 2.43585 79 H 10 py Ryd( 2p) 0.00011 2.47544 80 H 10 pz Ryd( 2p) 0.00006 2.19126 81 H 11 S Val( 1S) 0.36497 -0.09192 82 H 11 S Ryd( 2S) 0.00025 0.47455 83 H 11 px Ryd( 2p) 0.00003 2.17222 84 H 11 py Ryd( 2p) 0.00009 2.46791 85 H 11 pz Ryd( 2p) 0.00013 2.46242 86 H 12 S Val( 1S) 0.36497 -0.09192 87 H 12 S Ryd( 2S) 0.00025 0.47457 88 H 12 px Ryd( 2p) 0.00016 2.67884 89 H 12 py Ryd( 2p) 0.00007 2.28966 90 H 12 pz Ryd( 2p) 0.00002 2.13407 91 C 13 S Cor( 1S) 0.99973 -10.29165 92 C 13 S Val( 2S) 0.55758 -0.47638 93 C 13 S Ryd( 3S) 0.00066 1.10845 94 C 13 S Ryd( 4S) 0.00001 4.13161 95 C 13 px Val( 2p) 0.44795 -0.27112 96 C 13 px Ryd( 3p) 0.00161 0.42694 97 C 13 py Val( 2p) 0.59463 -0.29388 98 C 13 py Ryd( 3p) 0.00155 0.50019 99 C 13 pz Val( 2p) 0.63456 -0.30007 100 C 13 pz Ryd( 3p) 0.00154 0.52014 101 C 13 dxy Ryd( 3d) 0.00055 2.16763 102 C 13 dxz Ryd( 3d) 0.00025 2.00816 103 C 13 dyz Ryd( 3d) 0.00046 2.31207 104 C 13 dx2y2 Ryd( 3d) 0.00028 1.94973 105 C 13 dz2 Ryd( 3d) 0.00035 2.06614 106 H 14 S Val( 1S) 0.36497 -0.09192 107 H 14 S Ryd( 2S) 0.00025 0.47455 108 H 14 px Ryd( 2p) 0.00006 2.19865 109 H 14 py Ryd( 2p) 0.00006 2.28156 110 H 14 pz Ryd( 2p) 0.00013 2.62235 111 H 15 S Val( 1S) 0.36497 -0.09192 112 H 15 S Ryd( 2S) 0.00025 0.47456 113 H 15 px Ryd( 2p) 0.00002 2.11580 114 H 15 py Ryd( 2p) 0.00012 2.48651 115 H 15 pz Ryd( 2p) 0.00011 2.50026 116 H 16 S Val( 1S) 0.36497 -0.09192 117 H 16 S Ryd( 2S) 0.00025 0.47457 118 H 16 px Ryd( 2p) 0.00012 2.40961 119 H 16 py Ryd( 2p) 0.00008 2.45572 120 H 16 pz Ryd( 2p) 0.00005 2.23724 121 N 17 S Cor( 1S) 0.99975 -14.47974 122 N 17 S Val( 2S) 0.62689 -0.81910 123 N 17 S Ryd( 3S) 0.00031 1.57284 124 N 17 S Ryd( 4S) 0.00000 3.84418 125 N 17 px Val( 2p) 0.67265 -0.49708 126 N 17 px Ryd( 3p) 0.00012 0.77525 127 N 17 py Val( 2p) 0.67265 -0.49708 128 N 17 py Ryd( 3p) 0.00012 0.77525 129 N 17 pz Val( 2p) 0.67265 -0.49708 130 N 17 pz Ryd( 3p) 0.00012 0.77525 131 N 17 dxy Ryd( 3d) 0.00050 2.07866 132 N 17 dxz Ryd( 3d) 0.00041 1.87065 133 N 17 dyz Ryd( 3d) 0.00052 2.12264 134 N 17 dx2y2 Ryd( 3d) 0.00040 1.84787 135 N 17 dz2 Ryd( 3d) 0.00044 1.92986 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24171 0.99973 2.23473 0.00725 3.24171 H 2 0.13453 0.00000 0.36497 0.00050 0.36547 H 3 0.13453 0.00000 0.36497 0.00050 0.36547 H 4 0.13453 0.00000 0.36497 0.00050 0.36547 C 5 -0.24171 0.99973 2.23473 0.00725 3.24171 H 6 0.13453 0.00000 0.36497 0.00050 0.36547 H 7 0.13453 0.00000 0.36497 0.00050 0.36547 H 8 0.13453 0.00000 0.36497 0.00050 0.36547 C 9 -0.24171 0.99973 2.23473 0.00725 3.24171 H 10 0.13453 0.00000 0.36497 0.00050 0.36547 H 11 0.13453 0.00000 0.36497 0.00050 0.36547 H 12 0.13453 0.00000 0.36497 0.00050 0.36547 C 13 -0.24171 0.99973 2.23473 0.00725 3.24171 H 14 0.13453 0.00000 0.36497 0.00050 0.36547 H 15 0.13453 0.00000 0.36497 0.00050 0.36547 H 16 0.13453 0.00000 0.36497 0.00050 0.36547 N 17 -0.14753 0.99975 2.64483 0.00295 3.64753 ======================================================================= * Total * 0.50000 4.99868 15.96335 0.03797 21.00000 Natural Population -------------------------------------------------------- Core 4.99868 ( 99.9736% of 5) Valence 15.96335 ( 99.7710% of 16) Natural Minimal Basis 20.96203 ( 99.8192% of 21) Natural Rydberg Basis 0.03797 ( 0.1808% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.56)2p( 1.68) H 2 1S( 0.36) H 3 1S( 0.36) H 4 1S( 0.36) C 5 [core]2S( 0.56)2p( 1.68) H 6 1S( 0.36) H 7 1S( 0.36) H 8 1S( 0.36) C 9 [core]2S( 0.56)2p( 1.68) H 10 1S( 0.36) H 11 1S( 0.36) H 12 1S( 0.36) C 13 [core]2S( 0.56)2p( 1.68) H 14 1S( 0.36) H 15 1S( 0.36) H 16 1S( 0.36) N 17 [core]2S( 0.63)2p( 2.02) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.91480 0.08520 5 16 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.99867 ( 99.973% of 5) Valence Lewis 15.91613 ( 99.476% of 16) ================== ============================ Total Lewis 20.91480 ( 99.594% of 21) ----------------------------------------------------- Valence non-Lewis 0.06358 ( 0.303% of 21) Rydberg non-Lewis 0.02162 ( 0.103% of 21) ================== ============================ Total non-Lewis 0.08520 ( 0.406% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99559) 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 -0.2972 0.0020 -0.3888 0.0255 0.7036 0.0064 -0.0073 0.0103 0.0166 0.0030 -0.0088 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0079 0.0065 -0.0206 2. (0.99559) 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 -0.7628 0.0168 -0.3623 -0.0122 -0.1466 -0.0163 0.0133 0.0040 0.0010 0.0144 -0.0111 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0183 0.0122 0.0068 3. (0.99559) 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 0.5628 -0.0067 -0.5747 -0.0085 0.2960 -0.0241 -0.0160 0.0111 -0.0108 0.0013 -0.0054 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0145 0.0174 -0.0041 4. (0.99226) 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 0.1100 0.0047 -0.6199 -0.0263 -0.6267 -0.0266 0.0061 0.0061 -0.0346 0.0166 -0.0100 ( 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 -0.1072 0.0000 0.6042 -0.0001 0.6109 -0.0001 0.0027 0.0027 -0.0152 0.0073 -0.0044 5. (0.99559) 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 -0.7421 -0.0043 -0.3991 0.0254 -0.1568 -0.0058 0.0180 0.0049 0.0036 0.0075 -0.0103 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0214 0.0068 0.0053 6. (0.99559) 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 -0.0895 -0.0159 0.5859 0.0080 0.6191 -0.0195 -0.0006 -0.0015 0.0194 -0.0078 0.0091 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0052 -0.0176 -0.0139 7. (0.99559) 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 0.3180 -0.0231 0.3517 0.0121 -0.7140 0.0041 0.0066 -0.0145 -0.0112 0.0014 0.0119 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0049 -0.0118 0.0192 8. (0.99226) 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 -0.5808 -0.0247 0.6090 0.0259 -0.2845 -0.0121 0.0315 -0.0147 0.0154 0.0015 0.0141 ( 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 0.5661 -0.0001 -0.5936 0.0001 0.2773 0.0000 0.0138 -0.0065 0.0068 0.0007 0.0062 9. (0.99559) 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 -0.5753 0.0195 0.5819 0.0011 -0.2550 -0.0178 0.0187 -0.0066 0.0054 -0.0019 0.0099 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0127 -0.0164 0.0101 10. (0.99559) 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 -0.0980 -0.0076 0.6155 -0.0223 0.5884 0.0119 -0.0027 -0.0018 0.0194 -0.0117 0.0015 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0040 -0.0133 -0.0184 11. (0.99559) 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 0.7502 -0.0040 0.3695 0.0049 0.1879 -0.0256 -0.0134 -0.0107 -0.0052 -0.0115 0.0085 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0202 -0.0111 -0.0009 12. (0.99226) 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 0.3086 0.0131 0.3799 0.0161 -0.7413 -0.0315 0.0104 -0.0204 -0.0251 -0.0022 0.0221 ( 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 -0.3008 0.0000 -0.3703 0.0001 0.7226 -0.0001 0.0046 -0.0089 -0.0110 -0.0010 0.0097 13. (0.99559) 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 0.2775 0.0185 0.3582 0.0054 -0.7275 0.0180 0.0034 -0.0088 -0.0135 -0.0020 0.0158 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0109 -0.0109 0.0172 14. (0.99559) 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 -0.1306 0.0258 0.5925 0.0013 0.6054 -0.0056 -0.0067 -0.0069 0.0184 -0.0078 0.0058 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0008 -0.0167 -0.0159 15. (0.99559) 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 0.5424 0.0139 -0.6051 0.0225 0.2724 0.0003 -0.0173 0.0066 -0.0093 -0.0056 -0.0079 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0174 0.0130 -0.0076 16. (0.99226) 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 -0.7795 -0.0331 -0.3908 -0.0166 -0.1700 -0.0072 0.0271 0.0118 0.0059 0.0203 -0.0181 ( 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 0.7597 -0.0001 0.3809 -0.0001 0.1656 0.0000 0.0119 0.0052 0.0026 0.0089 -0.0079 17. (0.99973) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.99973) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99973) 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. (0.99973) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.99975) 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. (0.00152) 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 0.0217 0.9417 0.0018 0.0792 0.0020 0.0869 0.2460 0.1809 0.0745 -0.0030 -0.0024 23. (0.00152) 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 -0.0001 -0.0047 -0.0156 -0.6752 0.0154 0.6670 0.0734 -0.0830 -0.0277 0.1100 0.2715 24. (0.00072) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0054 0.0752 0.0305 -0.4239 0.0309 -0.4285 -0.0197 -0.0199 0.1121 -0.0537 0.0325 25. (0.00013) 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 0.0042 -0.0962 -0.0236 0.5421 -0.0238 0.5481 -0.0244 -0.0246 0.1389 -0.0665 0.0402 26. (0.00000) RY*( 5) C 1 s( 97.73%)p 0.02( 2.16%)d 0.00( 0.10%) 27. (0.00001) RY*( 6) C 1 s( 0.09%)p73.36( 6.87%)d99.99( 93.04%) 28. (0.00001) RY*( 7) C 1 s( 0.08%)p47.00( 3.93%)d99.99( 95.99%) 29. (0.00001) RY*( 8) C 1 s( 3.10%)p 0.31( 0.97%)d30.95( 95.93%) 30. (0.00001) RY*( 9) C 1 s( 0.66%)p 2.09( 1.38%)d99.99( 97.96%) 31. (0.00001) RY*(10) C 1 s( 0.24%)p29.85( 7.25%)d99.99( 92.51%) 32. (0.00025) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0159 0.0129 -0.0414 33. (0.00003) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00002) 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. (0.00025) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0367 -0.0244 -0.0138 37. (0.00003) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00003) 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. (0.00025) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0291 -0.0350 0.0082 41. (0.00003) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00002) 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. (0.00152) 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 0.0158 0.6875 0.0151 0.6542 -0.0001 -0.0032 0.0329 0.1041 0.0651 0.2798 -0.0661 45. (0.00152) 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 -0.0048 -0.2073 0.0051 0.2223 0.0207 0.8991 0.1039 0.1132 -0.2339 0.0330 0.1392 46. (0.00072) 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 0.0286 -0.3971 -0.0300 0.4164 0.0140 -0.1946 -0.1021 0.0477 -0.0500 -0.0049 -0.0455 47. (0.00013) 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 -0.0221 0.5079 0.0232 -0.5326 -0.0108 0.2488 -0.1265 0.0591 -0.0620 -0.0060 -0.0564 48. (0.00000) RY*( 5) C 5 s( 97.79%)p 0.02( 2.21%)d 0.00( 0.00%) 49. (0.00001) RY*( 6) C 5 s( 2.50%)p 0.62( 1.54%)d38.36( 95.96%) 50. (0.00001) RY*( 7) C 5 s( 0.55%)p 4.73( 2.61%)d99.99( 96.83%) 51. (0.00001) RY*( 8) C 5 s( 0.58%)p10.38( 6.00%)d99.99( 93.42%) 52. (0.00001) RY*( 9) C 5 s( 0.01%)p 1.00( 7.89%)d11.67( 92.10%) 53. (0.00001) RY*(10) C 5 s( 0.48%)p 4.76( 2.30%)d99.99( 97.22%) 54. (0.00025) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0429 -0.0135 -0.0107 55. (0.00002) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00003) 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. (0.00025) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0104 0.0354 0.0278 59. (0.00003) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00002) 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. (0.00025) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0097 0.0238 -0.0384 63. (0.00002) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00003) 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. (0.00152) 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 0.0170 0.7398 -0.0137 -0.5945 0.0001 0.0033 0.1023 -0.1800 0.1959 0.1309 0.0209 67. (0.00152) 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 0.0114 0.4947 0.0143 0.6185 0.0120 0.5229 0.1674 -0.0310 -0.1153 0.0367 -0.2349 68. (0.00072) RY*( 3) C 9 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 0.0152 -0.2110 0.0187 -0.2598 -0.0365 0.5069 0.0339 -0.0661 -0.0813 -0.0071 0.0716 69. (0.00013) 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 -0.0117 0.2699 -0.0145 0.3323 0.0282 -0.6483 0.0419 -0.0818 -0.1007 -0.0088 0.0887 70. (0.00000) RY*( 5) C 9 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.05%) 71. (0.00001) RY*( 6) C 9 s( 0.28%)p14.88( 4.17%)d99.99( 95.55%) 72. (0.00001) RY*( 7) C 9 s( 0.96%)p 3.69( 3.56%)d99.07( 95.48%) 73. (0.00001) RY*( 8) C 9 s( 1.55%)p 3.51( 5.45%)d59.88( 93.00%) 74. (0.00001) RY*( 9) C 9 s( 0.01%)p99.99( 1.72%)d99.99( 98.27%) 75. (0.00001) RY*(10) C 9 s( 1.34%)p 4.10( 5.47%)d69.74( 93.19%) 76. (0.00025) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0253 -0.0329 0.0203 77. (0.00002) RY*( 2) H 10 s( 0.08%)p99.99( 99.92%) 78. (0.00001) RY*( 3) H 10 s( 0.13%)p99.99( 99.87%) 79. (0.00002) RY*( 4) H 10 s( 0.05%)p99.99( 99.95%) 80. (0.00025) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0081 0.0266 0.0369 81. (0.00003) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00002) 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. (0.00025) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0404 -0.0223 -0.0016 85. (0.00003) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00002) 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. (0.00152) 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 -0.0098 -0.4254 0.0195 0.8484 0.0000 0.0001 -0.1940 0.0645 -0.1043 0.2092 -0.0488 89. (0.00152) 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 -0.0037 -0.1623 -0.0019 -0.0815 0.0215 0.9315 0.0794 -0.2353 -0.1822 0.0453 -0.0434 90. (0.00072) 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 -0.0384 0.5330 -0.0192 0.2672 -0.0084 0.1162 0.0879 0.0383 0.0192 0.0657 -0.0585 91. (0.00013) 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 0.0297 -0.6817 0.0149 -0.3418 0.0065 -0.1486 0.1089 0.0474 0.0237 0.0813 -0.0725 92. (0.00000) RY*( 5) C 13 s( 97.79%)p 0.02( 2.21%)d 0.00( 0.00%) 93. (0.00001) RY*( 6) C 13 s( 1.74%)p 2.79( 4.87%)d53.55( 93.38%) 94. (0.00001) RY*( 7) C 13 s( 0.37%)p16.52( 6.09%)d99.99( 93.54%) 95. (0.00001) RY*( 8) C 13 s( 0.06%)p70.25( 4.44%)d99.99( 95.50%) 96. (0.00001) RY*( 9) C 13 s( 1.12%)p 4.00( 4.46%)d84.66( 94.43%) 97. (0.00001) RY*(10) C 13 s( 0.83%)p 0.58( 0.48%)d99.99( 98.68%) 98. (0.00025) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0219 0.0218 -0.0343 99. (0.00002) RY*( 2) H 14 s( 0.06%)p99.99( 99.94%) 100. (0.00002) RY*( 3) H 14 s( 0.06%)p99.99( 99.94%) 101. (0.00001) RY*( 4) H 14 s( 0.15%)p99.99( 99.85%) 102. (0.00025) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0016 0.0335 0.0318 103. (0.00002) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00003) 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. (0.00025) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0350 -0.0260 0.0153 107. (0.00002) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00003) 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. (0.00035) 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 0.0001 0.0000 0.0000 -0.3735 -0.5215 0.1984 0.7411 -0.0057 111. (0.00035) 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 -0.0001 0.0000 0.0000 0.0000 0.0001 -0.0825 0.5997 0.0650 0.3684 0.7026 112. (0.00031) 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 0.0000 0.0000 0.0001 0.0000 0.0001 0.0002 -0.0004 0.0001 -0.0001 0.0004 113. (0.00029) RY*( 4) N 17 s( 0.00%)p 1.00( 5.76%)d16.37( 94.24%) 0.0000 0.0000 -0.0001 0.0000 -0.0107 -0.1273 0.0080 0.0963 0.0149 0.1780 0.0761 0.0656 0.9494 -0.1700 -0.0458 114. (0.00029) RY*( 5) N 17 s( 0.00%)p 1.00( 5.75%)d16.39( 94.25%) 0.0000 0.0000 -0.0001 0.0000 -0.0162 -0.1940 0.0002 0.0015 -0.0117 -0.1396 0.8805 -0.0599 0.0026 0.4005 -0.0557 115. (0.00029) RY*( 6) N 17 s( 0.00%)p 1.00( 5.75%)d16.38( 94.25%) 0.0000 0.0000 0.0006 0.0000 -0.0048 -0.0575 -0.0183 -0.2187 0.0064 0.0774 -0.1531 0.5825 -0.0024 0.3281 -0.6871 116. (0.00011) RY*( 7) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0056 0.0048 -0.9710 -0.1251 0.0679 0.1730 -0.0620 -0.0560 117. (0.00011) RY*( 8) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 -0.0045 0.0000 0.0003 0.1770 0.0306 0.1252 0.0768 -0.0570 118. (0.00011) RY*( 9) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0045 -0.0048 0.9710 0.0000 0.0056 -0.0418 0.1246 -0.0951 0.0908 -0.1501 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00229) 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 0.2972 -0.0020 0.3888 -0.0255 -0.7036 -0.0064 0.0073 -0.0103 -0.0166 -0.0030 0.0088 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0079 -0.0065 0.0206 121. (0.00229) 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 0.7628 -0.0168 0.3623 0.0122 0.1466 0.0163 -0.0133 -0.0040 -0.0010 -0.0144 0.0111 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0183 -0.0122 -0.0068 122. (0.00229) 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 -0.5628 0.0067 0.5747 0.0085 -0.2960 0.0241 0.0160 -0.0111 0.0108 -0.0013 0.0054 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0145 -0.0174 0.0041 123. (0.00902) 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 0.1100 0.0047 -0.6199 -0.0263 -0.6267 -0.0266 0.0061 0.0061 -0.0346 0.0166 -0.0100 ( 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 -0.1072 0.0000 0.6042 -0.0001 0.6109 -0.0001 0.0027 0.0027 -0.0152 0.0073 -0.0044 124. (0.00229) 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 0.7421 0.0043 0.3991 -0.0254 0.1568 0.0058 -0.0180 -0.0049 -0.0036 -0.0075 0.0103 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0214 -0.0068 -0.0053 125. (0.00229) 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 0.0895 0.0159 -0.5859 -0.0080 -0.6191 0.0195 0.0006 0.0015 -0.0194 0.0078 -0.0091 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0052 0.0176 0.0139 126. (0.00229) 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 -0.3180 0.0231 -0.3517 -0.0121 0.7140 -0.0041 -0.0066 0.0145 0.0112 -0.0014 -0.0119 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0049 0.0118 -0.0192 127. (0.00902) 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 -0.5808 -0.0247 0.6090 0.0259 -0.2845 -0.0121 0.0315 -0.0147 0.0154 0.0015 0.0141 ( 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 0.5661 -0.0001 -0.5936 0.0001 0.2773 0.0000 0.0138 -0.0065 0.0068 0.0007 0.0062 128. (0.00229) 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 0.5753 -0.0195 -0.5819 -0.0011 0.2550 0.0178 -0.0187 0.0066 -0.0054 0.0019 -0.0099 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0127 0.0164 -0.0101 129. (0.00229) 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 0.0980 0.0076 -0.6155 0.0223 -0.5884 -0.0119 0.0027 0.0018 -0.0194 0.0117 -0.0015 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0040 0.0133 0.0184 130. (0.00229) 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 -0.7502 0.0040 -0.3695 -0.0049 -0.1879 0.0256 0.0134 0.0107 0.0052 0.0115 -0.0085 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0202 0.0111 0.0009 131. (0.00902) 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 0.3086 0.0131 0.3799 0.0161 -0.7413 -0.0315 0.0104 -0.0204 -0.0251 -0.0022 0.0221 ( 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 -0.3008 0.0000 -0.3703 0.0001 0.7226 -0.0001 0.0046 -0.0089 -0.0110 -0.0010 0.0097 132. (0.00229) 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 -0.2775 -0.0185 -0.3582 -0.0054 0.7275 -0.0180 -0.0034 0.0088 0.0135 0.0020 -0.0158 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0109 0.0109 -0.0172 133. (0.00229) 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 0.1306 -0.0258 -0.5925 -0.0013 -0.6054 0.0056 0.0067 0.0069 -0.0184 0.0078 -0.0058 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0008 0.0167 0.0159 134. (0.00229) 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 -0.5424 -0.0139 0.6051 -0.0225 -0.2724 -0.0003 0.0173 -0.0066 0.0093 0.0056 0.0079 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0174 -0.0130 0.0076 135. (0.00902) 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 -0.7795 -0.0331 -0.3908 -0.0166 -0.1700 -0.0072 0.0271 0.0118 0.0059 0.0203 -0.0181 ( 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 0.7597 -0.0001 0.3809 -0.0001 0.1656 0.0000 0.0119 0.0052 0.0026 0.0089 -0.0079 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: 0.25 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 /131. BD*( 1) C 9 - N 17 1.31 0.77 0.040 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 13 - N 17 1.31 0.77 0.040 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 17 1.31 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 0.53 1.60 0.037 4. BD ( 1) C 1 - N 17 / 67. RY*( 2) C 9 0.44 1.60 0.033 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.33 1.60 0.029 4. BD ( 1) C 1 - N 17 / 89. RY*( 2) C 13 0.31 1.60 0.028 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 0.54 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.33 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 9 - H 11 0.54 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.33 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 0.54 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.33 0.97 0.023 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - N 17 1.31 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 1.31 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 1.31 0.77 0.040 8. BD ( 1) C 5 - N 17 / 22. RY*( 1) C 1 0.28 1.60 0.027 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 0.36 1.60 0.030 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.64 1.60 0.040 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.59 1.60 0.039 8. BD ( 1) C 5 - N 17 /122. BD*( 1) C 1 - H 4 0.54 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.33 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 0.54 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.33 0.97 0.023 8. BD ( 1) C 5 - N 17 /134. BD*( 1) C 13 - H 16 0.54 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.33 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 1.31 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 1.31 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 1.31 0.77 0.040 12. BD ( 1) C 9 - N 17 / 23. RY*( 2) C 1 0.57 1.60 0.038 12. BD ( 1) C 9 - N 17 / 45. RY*( 2) C 5 0.42 1.60 0.033 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 0.60 1.60 0.039 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 0.54 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.33 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 0.54 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.33 0.97 0.023 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 0.54 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.33 0.97 0.023 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 9 - N 17 1.31 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 1.31 0.77 0.040 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 5 - N 17 1.31 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.62 1.60 0.040 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.63 1.60 0.040 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 0.52 1.60 0.036 16. BD ( 1) C 13 - N 17 /121. BD*( 1) C 1 - H 3 0.54 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.33 0.97 0.023 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 0.54 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.33 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 0.54 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.33 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.27 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.27 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.27 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.27 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.27 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.27 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.27 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.27 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.27 10.76 0.067 19. CR ( 1) C 9 /116. RY*( 7) N 17 0.31 11.08 0.074 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.27 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.27 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.27 10.76 0.067 20. CR ( 1) C 13 /117. RY*( 8) N 17 0.34 11.08 0.077 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.39 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.39 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.39 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.39 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 0.99559 -0.71141 131(v) 2. BD ( 1) C 1 - H 3 0.99559 -0.71141 135(v) 3. BD ( 1) C 1 - H 4 0.99559 -0.71141 127(v) 4. BD ( 1) C 1 - N 17 0.99226 -0.90689 125(v),129(v),133(v),45(v) 67(v),88(v),127(g),131(g) 135(g),89(v) 5. BD ( 1) C 5 - H 6 0.99559 -0.71141 135(v) 6. BD ( 1) C 5 - H 7 0.99559 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 0.99559 -0.71141 131(v) 8. BD ( 1) C 5 - N 17 0.99226 -0.90689 66(v),88(v),122(v),128(v) 134(v),23(v),123(g),131(g) 135(g),22(v) 9. BD ( 1) C 9 - H 10 0.99559 -0.71141 127(v) 10. BD ( 1) C 9 - H 11 0.99559 -0.71141 123(v) 11. BD ( 1) C 9 - H 12 0.99559 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 0.99226 -0.90689 89(v),23(v),120(v),126(v) 132(v),45(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 0.99559 -0.71141 131(v) 14. BD ( 1) C 13 - H 15 0.99559 -0.71141 123(v) 15. BD ( 1) C 13 - H 16 0.99559 -0.71141 127(v) 16. BD ( 1) C 13 - N 17 0.99226 -0.90689 44(v),22(v),121(v),124(v) 130(v),67(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 0.99973 -10.29151 32(v),36(v),40(v) 18. CR ( 1) C 5 0.99973 -10.29151 54(v),58(v),62(v) 19. CR ( 1) C 9 0.99973 -10.29151 116(v),76(v),80(v),84(v) 20. CR ( 1) C 13 0.99973 -10.29151 117(v),98(v),102(v),106(v) 21. CR ( 1) N 17 0.99975 -14.47987 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00152 0.69105 23. RY*( 2) C 1 0.00152 0.69107 24. RY*( 3) C 1 0.00072 0.91449 25. RY*( 4) C 1 0.00013 0.83231 26. RY*( 5) C 1 0.00000 3.93040 27. RY*( 6) C 1 0.00001 2.11173 28. RY*( 7) C 1 0.00001 1.97575 29. RY*( 8) C 1 0.00001 2.09821 30. RY*( 9) C 1 0.00001 1.95732 31. RY*( 10) C 1 0.00001 1.95680 32. RY*( 1) H 2 0.00025 0.46985 33. RY*( 2) H 2 0.00003 2.17007 34. RY*( 3) H 2 0.00002 2.16008 35. RY*( 4) H 2 0.00000 2.77210 36. RY*( 1) H 3 0.00025 0.46984 37. RY*( 2) H 3 0.00003 2.16666 38. RY*( 3) H 3 0.00003 2.16348 39. RY*( 4) H 3 0.00000 2.77211 40. RY*( 1) H 4 0.00025 0.46985 41. RY*( 2) H 4 0.00003 2.16866 42. RY*( 3) H 4 0.00002 2.16147 43. RY*( 4) H 4 0.00000 2.77211 44. RY*( 1) C 5 0.00152 0.69105 45. RY*( 2) C 5 0.00152 0.69106 46. RY*( 3) C 5 0.00072 0.91448 47. RY*( 4) C 5 0.00013 0.83231 48. RY*( 5) C 5 0.00000 3.92826 49. RY*( 6) C 5 0.00001 2.07847 50. RY*( 7) C 5 0.00001 1.96784 51. RY*( 8) C 5 0.00001 2.14588 52. RY*( 9) C 5 0.00001 1.87979 53. RY*( 10) C 5 0.00001 2.02999 54. RY*( 1) H 6 0.00025 0.46984 55. RY*( 2) H 6 0.00002 2.16034 56. RY*( 3) H 6 0.00003 2.16980 57. RY*( 4) H 6 0.00000 2.77212 58. RY*( 1) H 7 0.00025 0.46985 59. RY*( 2) H 7 0.00003 2.16831 60. RY*( 3) H 7 0.00002 2.16184 61. RY*( 4) H 7 0.00000 2.77210 62. RY*( 1) H 8 0.00025 0.46983 63. RY*( 2) H 8 0.00002 2.16209 64. RY*( 3) H 8 0.00003 2.16805 65. RY*( 4) H 8 0.00000 2.77212 66. RY*( 1) C 9 0.00152 0.69107 67. RY*( 2) C 9 0.00152 0.69106 68. RY*( 3) C 9 0.00072 0.91451 69. RY*( 4) C 9 0.00013 0.83227 70. RY*( 5) C 9 0.00000 3.92961 71. RY*( 6) C 9 0.00001 2.15372 72. RY*( 7) C 9 0.00001 1.92288 73. RY*( 8) C 9 0.00001 2.09844 74. RY*( 9) C 9 0.00001 1.99017 75. RY*( 10) C 9 0.00001 1.93538 76. RY*( 1) H 10 0.00025 0.46985 77. RY*( 2) H 10 0.00002 2.43559 78. RY*( 3) H 10 0.00001 2.47569 79. RY*( 4) H 10 0.00002 2.19097 80. RY*( 1) H 11 0.00025 0.46984 81. RY*( 2) H 11 0.00003 2.17002 82. RY*( 3) H 11 0.00002 2.16010 83. RY*( 4) H 11 0.00000 2.77211 84. RY*( 1) H 12 0.00025 0.46985 85. RY*( 2) H 12 0.00003 2.16973 86. RY*( 3) H 12 0.00002 2.16042 87. RY*( 4) H 12 0.00000 2.77211 88. RY*( 1) C 13 0.00152 0.69104 89. RY*( 2) C 13 0.00152 0.69106 90. RY*( 3) C 13 0.00072 0.91449 91. RY*( 4) C 13 0.00013 0.83230 92. RY*( 5) C 13 0.00000 3.92809 93. RY*( 6) C 13 0.00001 2.05561 94. RY*( 7) C 13 0.00001 1.91315 95. RY*( 8) C 13 0.00001 2.19868 96. RY*( 9) C 13 0.00001 1.88833 97. RY*( 10) C 13 0.00001 2.04636 98. RY*( 1) H 14 0.00025 0.46983 99. RY*( 2) H 14 0.00002 2.19829 100. RY*( 3) H 14 0.00002 2.28118 101. RY*( 4) H 14 0.00001 2.62278 102. RY*( 1) H 15 0.00025 0.46985 103. RY*( 2) H 15 0.00002 2.16021 104. RY*( 3) H 15 0.00003 2.16994 105. RY*( 4) H 15 0.00000 2.77211 106. RY*( 1) H 16 0.00025 0.46985 107. RY*( 2) H 16 0.00002 2.16017 108. RY*( 3) H 16 0.00003 2.16997 109. RY*( 4) H 16 0.00000 2.77211 110. RY*( 1) N 17 0.00035 1.71280 111. RY*( 2) N 17 0.00035 1.71279 112. RY*( 3) N 17 0.00031 1.57254 113. RY*( 4) N 17 0.00029 2.12432 114. RY*( 5) N 17 0.00029 2.12437 115. RY*( 6) N 17 0.00029 2.12434 116. RY*( 7) N 17 0.00011 0.79003 117. RY*( 8) N 17 0.00011 0.78998 118. RY*( 9) N 17 0.00011 0.78998 119. RY*( 10) N 17 0.00000 3.84418 120. BD*( 1) C 1 - H 2 0.00229 0.27782 121. BD*( 1) C 1 - H 3 0.00229 0.27782 122. BD*( 1) C 1 - H 4 0.00229 0.27782 123. BD*( 1) C 1 - N 17 0.00902 0.06157 124. BD*( 1) C 5 - H 6 0.00229 0.27783 125. BD*( 1) C 5 - H 7 0.00229 0.27782 126. BD*( 1) C 5 - H 8 0.00229 0.27783 127. BD*( 1) C 5 - N 17 0.00902 0.06157 128. BD*( 1) C 9 - H 10 0.00229 0.27782 129. BD*( 1) C 9 - H 11 0.00229 0.27782 130. BD*( 1) C 9 - H 12 0.00229 0.27782 131. BD*( 1) C 9 - N 17 0.00902 0.06156 132. BD*( 1) C 13 - H 14 0.00229 0.27783 133. BD*( 1) C 13 - H 15 0.00229 0.27782 134. BD*( 1) C 13 - H 16 0.00229 0.27782 135. BD*( 1) C 13 - N 17 0.00902 0.06156 ------------------------------- Total Lewis 20.91480 ( 99.5943%) Valence non-Lewis 0.06358 ( 0.3028%) Rydberg non-Lewis 0.02162 ( 0.1029%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99973 -10.29165 2 C 1 S Val( 2S) 0.55758 -0.47638 3 C 1 S Ryd( 3S) 0.00066 1.10845 4 C 1 S Ryd( 4S) 0.00001 4.13161 5 C 1 px Val( 2p) 0.63998 -0.30091 6 C 1 px Ryd( 3p) 0.00154 0.52284 7 C 1 py Val( 2p) 0.51995 -0.28229 8 C 1 py Ryd( 3p) 0.00158 0.46289 9 C 1 pz Val( 2p) 0.51721 -0.28187 10 C 1 pz Ryd( 3p) 0.00158 0.46154 11 C 1 dxy Ryd( 3d) 0.00042 2.25566 12 C 1 dxz Ryd( 3d) 0.00023 2.02746 13 C 1 dyz Ryd( 3d) 0.00068 2.16645 14 C 1 dx2y2 Ryd( 3d) 0.00026 1.97788 15 C 1 dz2 Ryd( 3d) 0.00029 2.07628 16 H 2 S Val( 1S) 0.36497 -0.09192 17 H 2 S Ryd( 2S) 0.00025 0.47456 18 H 2 px Ryd( 2p) 0.00005 2.25007 19 H 2 py Ryd( 2p) 0.00004 2.24292 20 H 2 pz Ryd( 2p) 0.00016 2.60958 21 H 3 S Val( 1S) 0.36497 -0.09192 22 H 3 S Ryd( 2S) 0.00025 0.47456 23 H 3 px Ryd( 2p) 0.00014 2.67408 24 H 3 py Ryd( 2p) 0.00007 2.26932 25 H 3 pz Ryd( 2p) 0.00004 2.15916 26 H 4 S Val( 1S) 0.36497 -0.09192 27 H 4 S Ryd( 2S) 0.00025 0.47456 28 H 4 px Ryd( 2p) 0.00010 2.45414 29 H 4 py Ryd( 2p) 0.00012 2.45709 30 H 4 pz Ryd( 2p) 0.00003 2.19132 31 C 5 S Cor( 1S) 0.99973 -10.29165 32 C 5 S Val( 2S) 0.55758 -0.47637 33 C 5 S Ryd( 3S) 0.00066 1.10844 34 C 5 S Ryd( 4S) 0.00001 4.13162 35 C 5 px Val( 2p) 0.53509 -0.28464 36 C 5 px Ryd( 3p) 0.00157 0.47046 37 C 5 py Val( 2p) 0.52428 -0.28296 38 C 5 py Ryd( 3p) 0.00158 0.46506 39 C 5 pz Val( 2p) 0.61777 -0.29746 40 C 5 pz Ryd( 3p) 0.00154 0.51176 41 C 5 dxy Ryd( 3d) 0.00060 2.14257 42 C 5 dxz Ryd( 3d) 0.00027 2.00800 43 C 5 dyz Ryd( 3d) 0.00050 2.28021 44 C 5 dx2y2 Ryd( 3d) 0.00020 1.99489 45 C 5 dz2 Ryd( 3d) 0.00032 2.07807 46 H 6 S Val( 1S) 0.36497 -0.09192 47 H 6 S Ryd( 2S) 0.00025 0.47456 48 H 6 px Ryd( 2p) 0.00017 2.66320 49 H 6 py Ryd( 2p) 0.00004 2.25119 50 H 6 pz Ryd( 2p) 0.00004 2.18818 51 H 7 S Val( 1S) 0.36497 -0.09192 52 H 7 S Ryd( 2S) 0.00025 0.47457 53 H 7 px Ryd( 2p) 0.00003 2.14897 54 H 7 py Ryd( 2p) 0.00012 2.46997 55 H 7 pz Ryd( 2p) 0.00009 2.48363 56 H 8 S Val( 1S) 0.36497 -0.09192 57 H 8 S Ryd( 2S) 0.00025 0.47455 58 H 8 px Ryd( 2p) 0.00003 2.20877 59 H 8 py Ryd( 2p) 0.00007 2.26296 60 H 8 pz Ryd( 2p) 0.00015 2.63084 61 C 9 S Cor( 1S) 0.99973 -10.29165 62 C 9 S Val( 2S) 0.55759 -0.47638 63 C 9 S Ryd( 3S) 0.00066 1.10846 64 C 9 S Ryd( 4S) 0.00001 4.13161 65 C 9 px Val( 2p) 0.61316 -0.29675 66 C 9 px Ryd( 3p) 0.00155 0.50945 67 C 9 py Val( 2p) 0.59733 -0.29430 68 C 9 py Ryd( 3p) 0.00155 0.50155 69 C 9 pz Val( 2p) 0.46665 -0.27402 70 C 9 pz Ryd( 3p) 0.00160 0.43628 71 C 9 dxy Ryd( 3d) 0.00044 2.25401 72 C 9 dxz Ryd( 3d) 0.00030 1.97854 73 C 9 dyz Ryd( 3d) 0.00057 2.22966 74 C 9 dx2y2 Ryd( 3d) 0.00021 2.01242 75 C 9 dz2 Ryd( 3d) 0.00036 2.02907 76 H 10 S Val( 1S) 0.36497 -0.09192 77 H 10 S Ryd( 2S) 0.00025 0.47457 78 H 10 px Ryd( 2p) 0.00008 2.43585 79 H 10 py Ryd( 2p) 0.00011 2.47544 80 H 10 pz Ryd( 2p) 0.00006 2.19126 81 H 11 S Val( 1S) 0.36497 -0.09192 82 H 11 S Ryd( 2S) 0.00025 0.47455 83 H 11 px Ryd( 2p) 0.00003 2.17222 84 H 11 py Ryd( 2p) 0.00009 2.46791 85 H 11 pz Ryd( 2p) 0.00013 2.46242 86 H 12 S Val( 1S) 0.36497 -0.09192 87 H 12 S Ryd( 2S) 0.00025 0.47457 88 H 12 px Ryd( 2p) 0.00016 2.67884 89 H 12 py Ryd( 2p) 0.00007 2.28966 90 H 12 pz Ryd( 2p) 0.00002 2.13407 91 C 13 S Cor( 1S) 0.99973 -10.29165 92 C 13 S Val( 2S) 0.55758 -0.47638 93 C 13 S Ryd( 3S) 0.00066 1.10845 94 C 13 S Ryd( 4S) 0.00001 4.13161 95 C 13 px Val( 2p) 0.44795 -0.27112 96 C 13 px Ryd( 3p) 0.00161 0.42694 97 C 13 py Val( 2p) 0.59463 -0.29388 98 C 13 py Ryd( 3p) 0.00155 0.50019 99 C 13 pz Val( 2p) 0.63456 -0.30007 100 C 13 pz Ryd( 3p) 0.00154 0.52014 101 C 13 dxy Ryd( 3d) 0.00055 2.16763 102 C 13 dxz Ryd( 3d) 0.00025 2.00816 103 C 13 dyz Ryd( 3d) 0.00046 2.31207 104 C 13 dx2y2 Ryd( 3d) 0.00028 1.94973 105 C 13 dz2 Ryd( 3d) 0.00035 2.06614 106 H 14 S Val( 1S) 0.36497 -0.09192 107 H 14 S Ryd( 2S) 0.00025 0.47455 108 H 14 px Ryd( 2p) 0.00006 2.19865 109 H 14 py Ryd( 2p) 0.00006 2.28156 110 H 14 pz Ryd( 2p) 0.00013 2.62235 111 H 15 S Val( 1S) 0.36497 -0.09192 112 H 15 S Ryd( 2S) 0.00025 0.47456 113 H 15 px Ryd( 2p) 0.00002 2.11580 114 H 15 py Ryd( 2p) 0.00012 2.48651 115 H 15 pz Ryd( 2p) 0.00011 2.50026 116 H 16 S Val( 1S) 0.36497 -0.09192 117 H 16 S Ryd( 2S) 0.00025 0.47457 118 H 16 px Ryd( 2p) 0.00012 2.40961 119 H 16 py Ryd( 2p) 0.00008 2.45572 120 H 16 pz Ryd( 2p) 0.00005 2.23724 121 N 17 S Cor( 1S) 0.99975 -14.47974 122 N 17 S Val( 2S) 0.62689 -0.81910 123 N 17 S Ryd( 3S) 0.00031 1.57284 124 N 17 S Ryd( 4S) 0.00000 3.84418 125 N 17 px Val( 2p) 0.67265 -0.49708 126 N 17 px Ryd( 3p) 0.00012 0.77525 127 N 17 py Val( 2p) 0.67265 -0.49708 128 N 17 py Ryd( 3p) 0.00012 0.77525 129 N 17 pz Val( 2p) 0.67265 -0.49708 130 N 17 pz Ryd( 3p) 0.00012 0.77525 131 N 17 dxy Ryd( 3d) 0.00050 2.07866 132 N 17 dxz Ryd( 3d) 0.00041 1.87065 133 N 17 dyz Ryd( 3d) 0.00052 2.12264 134 N 17 dx2y2 Ryd( 3d) 0.00040 1.84787 135 N 17 dz2 Ryd( 3d) 0.00044 1.92986 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24171 0.99973 2.23473 0.00725 3.24171 H 2 0.13453 0.00000 0.36497 0.00050 0.36547 H 3 0.13453 0.00000 0.36497 0.00050 0.36547 H 4 0.13453 0.00000 0.36497 0.00050 0.36547 C 5 -0.24171 0.99973 2.23473 0.00725 3.24171 H 6 0.13453 0.00000 0.36497 0.00050 0.36547 H 7 0.13453 0.00000 0.36497 0.00050 0.36547 H 8 0.13453 0.00000 0.36497 0.00050 0.36547 C 9 -0.24171 0.99973 2.23473 0.00725 3.24171 H 10 0.13453 0.00000 0.36497 0.00050 0.36547 H 11 0.13453 0.00000 0.36497 0.00050 0.36547 H 12 0.13453 0.00000 0.36497 0.00050 0.36547 C 13 -0.24171 0.99973 2.23473 0.00725 3.24171 H 14 0.13453 0.00000 0.36497 0.00050 0.36547 H 15 0.13453 0.00000 0.36497 0.00050 0.36547 H 16 0.13453 0.00000 0.36497 0.00050 0.36547 N 17 -0.14753 0.99975 2.64483 0.00295 3.64753 ======================================================================= * Total * 0.50000 4.99868 15.96335 0.03797 21.00000 Natural Population -------------------------------------------------------- Core 4.99868 ( 99.9736% of 5) Valence 15.96335 ( 99.7710% of 16) Natural Minimal Basis 20.96203 ( 99.8192% of 21) Natural Rydberg Basis 0.03797 ( 0.1808% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.56)2p( 1.68) H 2 1S( 0.36) H 3 1S( 0.36) H 4 1S( 0.36) C 5 [core]2S( 0.56)2p( 1.68) H 6 1S( 0.36) H 7 1S( 0.36) H 8 1S( 0.36) C 9 [core]2S( 0.56)2p( 1.68) H 10 1S( 0.36) H 11 1S( 0.36) H 12 1S( 0.36) C 13 [core]2S( 0.56)2p( 1.68) H 14 1S( 0.36) H 15 1S( 0.36) H 16 1S( 0.36) N 17 [core]2S( 0.63)2p( 2.02) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.91480 0.08520 5 16 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.99867 ( 99.973% of 5) Valence Lewis 15.91613 ( 99.476% of 16) ================== ============================ Total Lewis 20.91480 ( 99.594% of 21) ----------------------------------------------------- Valence non-Lewis 0.06358 ( 0.303% of 21) Rydberg non-Lewis 0.02162 ( 0.103% of 21) ================== ============================ Total non-Lewis 0.08520 ( 0.406% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99559) 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 -0.2972 0.0020 -0.3888 0.0255 0.7036 0.0064 -0.0073 0.0103 0.0166 0.0030 -0.0088 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0079 0.0065 -0.0206 2. (0.99559) 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 -0.7628 0.0168 -0.3623 -0.0122 -0.1466 -0.0163 0.0133 0.0040 0.0010 0.0144 -0.0111 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0183 0.0122 0.0068 3. (0.99559) 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 0.5628 -0.0067 -0.5747 -0.0085 0.2960 -0.0241 -0.0160 0.0111 -0.0108 0.0013 -0.0054 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0145 0.0174 -0.0041 4. (0.99226) 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 0.1100 0.0047 -0.6199 -0.0263 -0.6267 -0.0266 0.0061 0.0061 -0.0346 0.0166 -0.0100 ( 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 -0.1072 0.0000 0.6042 -0.0001 0.6109 -0.0001 0.0027 0.0027 -0.0152 0.0073 -0.0044 5. (0.99559) 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 -0.7421 -0.0043 -0.3991 0.0254 -0.1568 -0.0058 0.0180 0.0049 0.0036 0.0075 -0.0103 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0214 0.0068 0.0053 6. (0.99559) 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 -0.0895 -0.0159 0.5859 0.0080 0.6191 -0.0195 -0.0006 -0.0015 0.0194 -0.0078 0.0091 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0052 -0.0176 -0.0139 7. (0.99559) 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 0.3180 -0.0231 0.3517 0.0121 -0.7140 0.0041 0.0066 -0.0145 -0.0112 0.0014 0.0119 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0049 -0.0118 0.0192 8. (0.99226) 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 -0.5808 -0.0247 0.6090 0.0259 -0.2845 -0.0121 0.0315 -0.0147 0.0154 0.0015 0.0141 ( 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 0.5661 -0.0001 -0.5936 0.0001 0.2773 0.0000 0.0138 -0.0065 0.0068 0.0007 0.0062 9. (0.99559) 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 -0.5753 0.0195 0.5819 0.0011 -0.2550 -0.0178 0.0187 -0.0066 0.0054 -0.0019 0.0099 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0127 -0.0164 0.0101 10. (0.99559) 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 -0.0980 -0.0076 0.6155 -0.0223 0.5884 0.0119 -0.0027 -0.0018 0.0194 -0.0117 0.0015 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0040 -0.0133 -0.0184 11. (0.99559) 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 0.7502 -0.0040 0.3695 0.0049 0.1879 -0.0256 -0.0134 -0.0107 -0.0052 -0.0115 0.0085 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0202 -0.0111 -0.0009 12. (0.99226) 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 0.3086 0.0131 0.3799 0.0161 -0.7413 -0.0315 0.0104 -0.0204 -0.0251 -0.0022 0.0221 ( 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 -0.3008 0.0000 -0.3703 0.0001 0.7226 -0.0001 0.0046 -0.0089 -0.0110 -0.0010 0.0097 13. (0.99559) 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 0.2775 0.0185 0.3582 0.0054 -0.7275 0.0180 0.0034 -0.0088 -0.0135 -0.0020 0.0158 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0109 -0.0109 0.0172 14. (0.99559) 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 -0.1306 0.0258 0.5925 0.0013 0.6054 -0.0056 -0.0067 -0.0069 0.0184 -0.0078 0.0058 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0008 -0.0167 -0.0159 15. (0.99559) 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 0.5424 0.0139 -0.6051 0.0225 0.2724 0.0003 -0.0173 0.0066 -0.0093 -0.0056 -0.0079 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0174 0.0130 -0.0076 16. (0.99226) 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 -0.7795 -0.0331 -0.3908 -0.0166 -0.1700 -0.0072 0.0271 0.0118 0.0059 0.0203 -0.0181 ( 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 0.7597 -0.0001 0.3809 -0.0001 0.1656 0.0000 0.0119 0.0052 0.0026 0.0089 -0.0079 17. (0.99973) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.99973) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99973) 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. (0.99973) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.99975) 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. (0.00152) 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 0.0217 0.9417 0.0018 0.0792 0.0020 0.0869 0.2460 0.1809 0.0745 -0.0030 -0.0024 23. (0.00152) 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 -0.0001 -0.0047 -0.0156 -0.6752 0.0154 0.6670 0.0734 -0.0830 -0.0277 0.1100 0.2715 24. (0.00072) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0054 0.0752 0.0305 -0.4239 0.0309 -0.4285 -0.0197 -0.0199 0.1121 -0.0537 0.0325 25. (0.00013) 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 0.0042 -0.0962 -0.0236 0.5421 -0.0238 0.5481 -0.0244 -0.0246 0.1389 -0.0665 0.0402 26. (0.00000) RY*( 5) C 1 s( 97.73%)p 0.02( 2.16%)d 0.00( 0.10%) 27. (0.00001) RY*( 6) C 1 s( 0.09%)p73.36( 6.87%)d99.99( 93.04%) 28. (0.00001) RY*( 7) C 1 s( 0.08%)p47.00( 3.93%)d99.99( 95.99%) 29. (0.00001) RY*( 8) C 1 s( 3.10%)p 0.31( 0.97%)d30.95( 95.93%) 30. (0.00001) RY*( 9) C 1 s( 0.66%)p 2.09( 1.38%)d99.99( 97.96%) 31. (0.00001) RY*(10) C 1 s( 0.24%)p29.85( 7.25%)d99.99( 92.51%) 32. (0.00025) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0159 0.0129 -0.0414 33. (0.00003) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00002) 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. (0.00025) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0367 -0.0244 -0.0138 37. (0.00003) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00003) 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. (0.00025) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0291 -0.0350 0.0082 41. (0.00003) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00002) 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. (0.00152) 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 0.0158 0.6875 0.0151 0.6542 -0.0001 -0.0032 0.0329 0.1041 0.0651 0.2798 -0.0661 45. (0.00152) 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 -0.0048 -0.2073 0.0051 0.2223 0.0207 0.8991 0.1039 0.1132 -0.2339 0.0330 0.1392 46. (0.00072) 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 0.0286 -0.3971 -0.0300 0.4164 0.0140 -0.1946 -0.1021 0.0477 -0.0500 -0.0049 -0.0455 47. (0.00013) 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 -0.0221 0.5079 0.0232 -0.5326 -0.0108 0.2488 -0.1265 0.0591 -0.0620 -0.0060 -0.0564 48. (0.00000) RY*( 5) C 5 s( 97.79%)p 0.02( 2.21%)d 0.00( 0.00%) 49. (0.00001) RY*( 6) C 5 s( 2.50%)p 0.62( 1.54%)d38.36( 95.96%) 50. (0.00001) RY*( 7) C 5 s( 0.55%)p 4.73( 2.61%)d99.99( 96.83%) 51. (0.00001) RY*( 8) C 5 s( 0.58%)p10.38( 6.00%)d99.99( 93.42%) 52. (0.00001) RY*( 9) C 5 s( 0.01%)p 1.00( 7.89%)d11.67( 92.10%) 53. (0.00001) RY*(10) C 5 s( 0.48%)p 4.76( 2.30%)d99.99( 97.22%) 54. (0.00025) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0429 -0.0135 -0.0107 55. (0.00002) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00003) 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. (0.00025) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0104 0.0354 0.0278 59. (0.00003) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00002) 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. (0.00025) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0097 0.0238 -0.0384 63. (0.00002) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00003) 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. (0.00152) 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 0.0170 0.7398 -0.0137 -0.5945 0.0001 0.0033 0.1023 -0.1800 0.1959 0.1309 0.0209 67. (0.00152) 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 0.0114 0.4947 0.0143 0.6185 0.0120 0.5229 0.1674 -0.0310 -0.1153 0.0367 -0.2349 68. (0.00072) RY*( 3) C 9 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 0.0152 -0.2110 0.0187 -0.2598 -0.0365 0.5069 0.0339 -0.0661 -0.0813 -0.0071 0.0716 69. (0.00013) 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 -0.0117 0.2699 -0.0145 0.3323 0.0282 -0.6483 0.0419 -0.0818 -0.1007 -0.0088 0.0887 70. (0.00000) RY*( 5) C 9 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.05%) 71. (0.00001) RY*( 6) C 9 s( 0.28%)p14.88( 4.17%)d99.99( 95.55%) 72. (0.00001) RY*( 7) C 9 s( 0.96%)p 3.69( 3.56%)d99.07( 95.48%) 73. (0.00001) RY*( 8) C 9 s( 1.55%)p 3.51( 5.45%)d59.88( 93.00%) 74. (0.00001) RY*( 9) C 9 s( 0.01%)p99.99( 1.72%)d99.99( 98.27%) 75. (0.00001) RY*(10) C 9 s( 1.34%)p 4.10( 5.47%)d69.74( 93.19%) 76. (0.00025) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0253 -0.0329 0.0203 77. (0.00002) RY*( 2) H 10 s( 0.08%)p99.99( 99.92%) 78. (0.00001) RY*( 3) H 10 s( 0.13%)p99.99( 99.87%) 79. (0.00002) RY*( 4) H 10 s( 0.05%)p99.99( 99.95%) 80. (0.00025) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0081 0.0266 0.0369 81. (0.00003) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00002) 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. (0.00025) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0404 -0.0223 -0.0016 85. (0.00003) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00002) 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. (0.00152) 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 -0.0098 -0.4254 0.0195 0.8484 0.0000 0.0001 -0.1940 0.0645 -0.1043 0.2092 -0.0488 89. (0.00152) 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 -0.0037 -0.1623 -0.0019 -0.0815 0.0215 0.9315 0.0794 -0.2353 -0.1822 0.0453 -0.0434 90. (0.00072) 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 -0.0384 0.5330 -0.0192 0.2672 -0.0084 0.1162 0.0879 0.0383 0.0192 0.0657 -0.0585 91. (0.00013) 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 0.0297 -0.6817 0.0149 -0.3418 0.0065 -0.1486 0.1089 0.0474 0.0237 0.0813 -0.0725 92. (0.00000) RY*( 5) C 13 s( 97.79%)p 0.02( 2.21%)d 0.00( 0.00%) 93. (0.00001) RY*( 6) C 13 s( 1.74%)p 2.79( 4.87%)d53.55( 93.38%) 94. (0.00001) RY*( 7) C 13 s( 0.37%)p16.52( 6.09%)d99.99( 93.54%) 95. (0.00001) RY*( 8) C 13 s( 0.06%)p70.25( 4.44%)d99.99( 95.50%) 96. (0.00001) RY*( 9) C 13 s( 1.12%)p 4.00( 4.46%)d84.66( 94.43%) 97. (0.00001) RY*(10) C 13 s( 0.83%)p 0.58( 0.48%)d99.99( 98.68%) 98. (0.00025) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0219 0.0218 -0.0343 99. (0.00002) RY*( 2) H 14 s( 0.06%)p99.99( 99.94%) 100. (0.00002) RY*( 3) H 14 s( 0.06%)p99.99( 99.94%) 101. (0.00001) RY*( 4) H 14 s( 0.15%)p99.99( 99.85%) 102. (0.00025) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0016 0.0335 0.0318 103. (0.00002) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00003) 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. (0.00025) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0350 -0.0260 0.0153 107. (0.00002) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00003) 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. (0.00035) 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 0.0001 0.0000 0.0000 -0.3735 -0.5215 0.1984 0.7411 -0.0057 111. (0.00035) 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 -0.0001 0.0000 0.0000 0.0000 0.0001 -0.0825 0.5997 0.0650 0.3684 0.7026 112. (0.00031) 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 0.0000 0.0000 0.0001 0.0000 0.0001 0.0002 -0.0004 0.0001 -0.0001 0.0004 113. (0.00029) RY*( 4) N 17 s( 0.00%)p 1.00( 5.76%)d16.37( 94.24%) 0.0000 0.0000 -0.0001 0.0000 -0.0107 -0.1273 0.0080 0.0963 0.0149 0.1780 0.0761 0.0656 0.9494 -0.1700 -0.0458 114. (0.00029) RY*( 5) N 17 s( 0.00%)p 1.00( 5.75%)d16.39( 94.25%) 0.0000 0.0000 -0.0001 0.0000 -0.0162 -0.1940 0.0002 0.0015 -0.0117 -0.1396 0.8805 -0.0599 0.0026 0.4005 -0.0557 115. (0.00029) RY*( 6) N 17 s( 0.00%)p 1.00( 5.75%)d16.38( 94.25%) 0.0000 0.0000 0.0006 0.0000 -0.0048 -0.0575 -0.0183 -0.2187 0.0064 0.0774 -0.1531 0.5825 -0.0024 0.3281 -0.6871 116. (0.00011) RY*( 7) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0056 0.0048 -0.9710 -0.1251 0.0679 0.1730 -0.0620 -0.0560 117. (0.00011) RY*( 8) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 -0.0045 0.0000 0.0003 0.1770 0.0306 0.1252 0.0768 -0.0570 118. (0.00011) RY*( 9) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0045 -0.0048 0.9710 0.0000 0.0056 -0.0418 0.1246 -0.0951 0.0908 -0.1501 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00229) 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 0.2972 -0.0020 0.3888 -0.0255 -0.7036 -0.0064 0.0073 -0.0103 -0.0166 -0.0030 0.0088 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0079 -0.0065 0.0206 121. (0.00229) 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 0.7628 -0.0168 0.3623 0.0122 0.1466 0.0163 -0.0133 -0.0040 -0.0010 -0.0144 0.0111 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0183 -0.0122 -0.0068 122. (0.00229) 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 -0.5628 0.0067 0.5747 0.0085 -0.2960 0.0241 0.0160 -0.0111 0.0108 -0.0013 0.0054 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0145 -0.0174 0.0041 123. (0.00902) 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 0.1100 0.0047 -0.6199 -0.0263 -0.6267 -0.0266 0.0061 0.0061 -0.0346 0.0166 -0.0100 ( 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 -0.1072 0.0000 0.6042 -0.0001 0.6109 -0.0001 0.0027 0.0027 -0.0152 0.0073 -0.0044 124. (0.00229) 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 0.7421 0.0043 0.3991 -0.0254 0.1568 0.0058 -0.0180 -0.0049 -0.0036 -0.0075 0.0103 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0214 -0.0068 -0.0053 125. (0.00229) 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 0.0895 0.0159 -0.5859 -0.0080 -0.6191 0.0195 0.0006 0.0015 -0.0194 0.0078 -0.0091 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0052 0.0176 0.0139 126. (0.00229) 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 -0.3180 0.0231 -0.3517 -0.0121 0.7140 -0.0041 -0.0066 0.0145 0.0112 -0.0014 -0.0119 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0049 0.0118 -0.0192 127. (0.00902) 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 -0.5808 -0.0247 0.6090 0.0259 -0.2845 -0.0121 0.0315 -0.0147 0.0154 0.0015 0.0141 ( 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 0.5661 -0.0001 -0.5936 0.0001 0.2773 0.0000 0.0138 -0.0065 0.0068 0.0007 0.0062 128. (0.00229) 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 0.5753 -0.0195 -0.5819 -0.0011 0.2550 0.0178 -0.0187 0.0066 -0.0054 0.0019 -0.0099 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0127 0.0164 -0.0101 129. (0.00229) 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 0.0980 0.0076 -0.6155 0.0223 -0.5884 -0.0119 0.0027 0.0018 -0.0194 0.0117 -0.0015 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0040 0.0133 0.0184 130. (0.00229) 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 -0.7502 0.0040 -0.3695 -0.0049 -0.1879 0.0256 0.0134 0.0107 0.0052 0.0115 -0.0085 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0202 0.0111 0.0009 131. (0.00902) 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 0.3086 0.0131 0.3799 0.0161 -0.7413 -0.0315 0.0104 -0.0204 -0.0251 -0.0022 0.0221 ( 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 -0.3008 0.0000 -0.3703 0.0001 0.7226 -0.0001 0.0046 -0.0089 -0.0110 -0.0010 0.0097 132. (0.00229) 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 -0.2775 -0.0185 -0.3582 -0.0054 0.7275 -0.0180 -0.0034 0.0088 0.0135 0.0020 -0.0158 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0109 0.0109 -0.0172 133. (0.00229) 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 0.1306 -0.0258 -0.5925 -0.0013 -0.6054 0.0056 0.0067 0.0069 -0.0184 0.0078 -0.0058 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0008 0.0167 0.0159 134. (0.00229) 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 -0.5424 -0.0139 0.6051 -0.0225 -0.2724 -0.0003 0.0173 -0.0066 0.0093 0.0056 0.0079 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0174 -0.0130 0.0076 135. (0.00902) 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 -0.7795 -0.0331 -0.3908 -0.0166 -0.1700 -0.0072 0.0271 0.0118 0.0059 0.0203 -0.0181 ( 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 0.7597 -0.0001 0.3809 -0.0001 0.1656 0.0000 0.0119 0.0052 0.0026 0.0089 -0.0079 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: 0.25 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 /131. BD*( 1) C 9 - N 17 1.31 0.77 0.040 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 13 - N 17 1.31 0.77 0.040 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 17 1.31 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 0.53 1.60 0.037 4. BD ( 1) C 1 - N 17 / 67. RY*( 2) C 9 0.44 1.60 0.033 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.33 1.60 0.029 4. BD ( 1) C 1 - N 17 / 89. RY*( 2) C 13 0.31 1.60 0.028 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 0.54 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.33 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 9 - H 11 0.54 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.33 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 0.54 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.33 0.97 0.023 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - N 17 1.31 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 1.31 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 1.31 0.77 0.040 8. BD ( 1) C 5 - N 17 / 22. RY*( 1) C 1 0.28 1.60 0.027 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 0.36 1.60 0.030 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.64 1.60 0.040 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.59 1.60 0.039 8. BD ( 1) C 5 - N 17 /122. BD*( 1) C 1 - H 4 0.54 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.33 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 0.54 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.33 0.97 0.023 8. BD ( 1) C 5 - N 17 /134. BD*( 1) C 13 - H 16 0.54 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.33 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 1.31 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 1.31 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 1.31 0.77 0.040 12. BD ( 1) C 9 - N 17 / 23. RY*( 2) C 1 0.57 1.60 0.038 12. BD ( 1) C 9 - N 17 / 45. RY*( 2) C 5 0.42 1.60 0.033 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 0.60 1.60 0.039 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 0.54 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.33 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 0.54 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.33 0.97 0.023 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 0.54 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.33 0.97 0.023 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 9 - N 17 1.31 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 1.31 0.77 0.040 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 5 - N 17 1.31 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.62 1.60 0.040 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.63 1.60 0.040 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 0.52 1.60 0.036 16. BD ( 1) C 13 - N 17 /121. BD*( 1) C 1 - H 3 0.54 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.33 0.97 0.023 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 0.54 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.33 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 0.54 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.33 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.27 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.27 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.27 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.27 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.27 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.27 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.27 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.27 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.27 10.76 0.067 19. CR ( 1) C 9 /116. RY*( 7) N 17 0.31 11.08 0.074 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.27 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.27 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.27 10.76 0.067 20. CR ( 1) C 13 /117. RY*( 8) N 17 0.34 11.08 0.077 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.39 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.39 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.39 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.39 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 0.99559 -0.71141 131(v) 2. BD ( 1) C 1 - H 3 0.99559 -0.71141 135(v) 3. BD ( 1) C 1 - H 4 0.99559 -0.71141 127(v) 4. BD ( 1) C 1 - N 17 0.99226 -0.90689 125(v),129(v),133(v),45(v) 67(v),88(v),127(g),131(g) 135(g),89(v) 5. BD ( 1) C 5 - H 6 0.99559 -0.71141 135(v) 6. BD ( 1) C 5 - H 7 0.99559 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 0.99559 -0.71141 131(v) 8. BD ( 1) C 5 - N 17 0.99226 -0.90689 66(v),88(v),122(v),128(v) 134(v),23(v),123(g),131(g) 135(g),22(v) 9. BD ( 1) C 9 - H 10 0.99559 -0.71141 127(v) 10. BD ( 1) C 9 - H 11 0.99559 -0.71141 123(v) 11. BD ( 1) C 9 - H 12 0.99559 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 0.99226 -0.90689 89(v),23(v),120(v),126(v) 132(v),45(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 0.99559 -0.71141 131(v) 14. BD ( 1) C 13 - H 15 0.99559 -0.71141 123(v) 15. BD ( 1) C 13 - H 16 0.99559 -0.71141 127(v) 16. BD ( 1) C 13 - N 17 0.99226 -0.90689 44(v),22(v),121(v),124(v) 130(v),67(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 0.99973 -10.29151 32(v),36(v),40(v) 18. CR ( 1) C 5 0.99973 -10.29151 54(v),58(v),62(v) 19. CR ( 1) C 9 0.99973 -10.29151 116(v),76(v),80(v),84(v) 20. CR ( 1) C 13 0.99973 -10.29151 117(v),98(v),102(v),106(v) 21. CR ( 1) N 17 0.99975 -14.47987 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00152 0.69105 23. RY*( 2) C 1 0.00152 0.69107 24. RY*( 3) C 1 0.00072 0.91449 25. RY*( 4) C 1 0.00013 0.83231 26. RY*( 5) C 1 0.00000 3.93040 27. RY*( 6) C 1 0.00001 2.11173 28. RY*( 7) C 1 0.00001 1.97575 29. RY*( 8) C 1 0.00001 2.09821 30. RY*( 9) C 1 0.00001 1.95732 31. RY*( 10) C 1 0.00001 1.95680 32. RY*( 1) H 2 0.00025 0.46985 33. RY*( 2) H 2 0.00003 2.17007 34. RY*( 3) H 2 0.00002 2.16008 35. RY*( 4) H 2 0.00000 2.77210 36. RY*( 1) H 3 0.00025 0.46984 37. RY*( 2) H 3 0.00003 2.16666 38. RY*( 3) H 3 0.00003 2.16348 39. RY*( 4) H 3 0.00000 2.77211 40. RY*( 1) H 4 0.00025 0.46985 41. RY*( 2) H 4 0.00003 2.16866 42. RY*( 3) H 4 0.00002 2.16147 43. RY*( 4) H 4 0.00000 2.77211 44. RY*( 1) C 5 0.00152 0.69105 45. RY*( 2) C 5 0.00152 0.69106 46. RY*( 3) C 5 0.00072 0.91448 47. RY*( 4) C 5 0.00013 0.83231 48. RY*( 5) C 5 0.00000 3.92826 49. RY*( 6) C 5 0.00001 2.07847 50. RY*( 7) C 5 0.00001 1.96784 51. RY*( 8) C 5 0.00001 2.14588 52. RY*( 9) C 5 0.00001 1.87979 53. RY*( 10) C 5 0.00001 2.02999 54. RY*( 1) H 6 0.00025 0.46984 55. RY*( 2) H 6 0.00002 2.16034 56. RY*( 3) H 6 0.00003 2.16980 57. RY*( 4) H 6 0.00000 2.77212 58. RY*( 1) H 7 0.00025 0.46985 59. RY*( 2) H 7 0.00003 2.16831 60. RY*( 3) H 7 0.00002 2.16184 61. RY*( 4) H 7 0.00000 2.77210 62. RY*( 1) H 8 0.00025 0.46983 63. RY*( 2) H 8 0.00002 2.16209 64. RY*( 3) H 8 0.00003 2.16805 65. RY*( 4) H 8 0.00000 2.77212 66. RY*( 1) C 9 0.00152 0.69107 67. RY*( 2) C 9 0.00152 0.69106 68. RY*( 3) C 9 0.00072 0.91451 69. RY*( 4) C 9 0.00013 0.83227 70. RY*( 5) C 9 0.00000 3.92961 71. RY*( 6) C 9 0.00001 2.15372 72. RY*( 7) C 9 0.00001 1.92288 73. RY*( 8) C 9 0.00001 2.09844 74. RY*( 9) C 9 0.00001 1.99017 75. RY*( 10) C 9 0.00001 1.93538 76. RY*( 1) H 10 0.00025 0.46985 77. RY*( 2) H 10 0.00002 2.43559 78. RY*( 3) H 10 0.00001 2.47569 79. RY*( 4) H 10 0.00002 2.19097 80. RY*( 1) H 11 0.00025 0.46984 81. RY*( 2) H 11 0.00003 2.17002 82. RY*( 3) H 11 0.00002 2.16010 83. RY*( 4) H 11 0.00000 2.77211 84. RY*( 1) H 12 0.00025 0.46985 85. RY*( 2) H 12 0.00003 2.16973 86. RY*( 3) H 12 0.00002 2.16042 87. RY*( 4) H 12 0.00000 2.77211 88. RY*( 1) C 13 0.00152 0.69104 89. RY*( 2) C 13 0.00152 0.69106 90. RY*( 3) C 13 0.00072 0.91449 91. RY*( 4) C 13 0.00013 0.83230 92. RY*( 5) C 13 0.00000 3.92809 93. RY*( 6) C 13 0.00001 2.05561 94. RY*( 7) C 13 0.00001 1.91315 95. RY*( 8) C 13 0.00001 2.19868 96. RY*( 9) C 13 0.00001 1.88833 97. RY*( 10) C 13 0.00001 2.04636 98. RY*( 1) H 14 0.00025 0.46983 99. RY*( 2) H 14 0.00002 2.19829 100. RY*( 3) H 14 0.00002 2.28118 101. RY*( 4) H 14 0.00001 2.62278 102. RY*( 1) H 15 0.00025 0.46985 103. RY*( 2) H 15 0.00002 2.16021 104. RY*( 3) H 15 0.00003 2.16994 105. RY*( 4) H 15 0.00000 2.77211 106. RY*( 1) H 16 0.00025 0.46985 107. RY*( 2) H 16 0.00002 2.16017 108. RY*( 3) H 16 0.00003 2.16997 109. RY*( 4) H 16 0.00000 2.77211 110. RY*( 1) N 17 0.00035 1.71280 111. RY*( 2) N 17 0.00035 1.71279 112. RY*( 3) N 17 0.00031 1.57254 113. RY*( 4) N 17 0.00029 2.12432 114. RY*( 5) N 17 0.00029 2.12437 115. RY*( 6) N 17 0.00029 2.12434 116. RY*( 7) N 17 0.00011 0.79003 117. RY*( 8) N 17 0.00011 0.78998 118. RY*( 9) N 17 0.00011 0.78998 119. RY*( 10) N 17 0.00000 3.84418 120. BD*( 1) C 1 - H 2 0.00229 0.27782 121. BD*( 1) C 1 - H 3 0.00229 0.27782 122. BD*( 1) C 1 - H 4 0.00229 0.27782 123. BD*( 1) C 1 - N 17 0.00902 0.06157 124. BD*( 1) C 5 - H 6 0.00229 0.27783 125. BD*( 1) C 5 - H 7 0.00229 0.27782 126. BD*( 1) C 5 - H 8 0.00229 0.27783 127. BD*( 1) C 5 - N 17 0.00902 0.06157 128. BD*( 1) C 9 - H 10 0.00229 0.27782 129. BD*( 1) C 9 - H 11 0.00229 0.27782 130. BD*( 1) C 9 - H 12 0.00229 0.27782 131. BD*( 1) C 9 - N 17 0.00902 0.06156 132. BD*( 1) C 13 - H 14 0.00229 0.27783 133. BD*( 1) C 13 - H 15 0.00229 0.27782 134. BD*( 1) C 13 - H 16 0.00229 0.27782 135. BD*( 1) C 13 - N 17 0.00902 0.06156 ------------------------------- Total Lewis 20.91480 ( 99.5943%) Valence non-Lewis 0.06358 ( 0.3028%) Rydberg non-Lewis 0.02162 ( 0.1029%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 0.50000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.4273 -0.0008 -0.0006 0.0009 5.7240 8.3218 Low frequencies --- 182.5019 288.1590 288.7025 Diagonal vibrational polarizability: 1.4005803 1.4008152 1.4004493 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 182.5018 288.1588 288.7022 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0198 0.0505 0.0507 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 0.02 -0.01 -0.01 0.01 2 1 0.27 -0.04 0.09 0.12 -0.04 0.04 -0.29 0.02 -0.09 3 1 -0.05 0.20 -0.20 0.01 0.04 -0.06 0.04 -0.21 0.23 4 1 -0.22 -0.15 0.11 -0.05 -0.05 0.07 0.21 0.14 -0.10 5 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.02 0.01 -0.01 6 1 -0.08 0.05 0.27 0.00 -0.03 -0.02 0.09 -0.02 -0.27 7 1 0.21 0.15 -0.11 -0.02 -0.01 -0.04 -0.18 -0.13 0.09 8 1 -0.13 -0.20 -0.16 -0.01 -0.03 -0.03 0.16 0.19 0.14 9 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.01 10 1 0.13 0.20 0.16 -0.21 -0.30 -0.23 0.07 0.17 0.14 11 1 -0.27 0.04 -0.09 0.42 -0.05 0.14 -0.21 0.07 -0.07 12 1 0.14 -0.25 -0.07 -0.22 0.39 0.11 0.08 -0.15 -0.04 13 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 14 1 -0.14 0.24 0.07 -0.18 0.32 0.08 -0.15 0.28 0.08 15 1 0.05 -0.20 0.20 0.04 -0.22 0.25 0.09 -0.26 0.25 16 1 0.08 -0.05 -0.27 0.10 -0.03 -0.32 0.10 -0.09 -0.34 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 289.0505 360.8627 360.9144 Red. masses -- 1.0331 2.3447 2.3448 Frc consts -- 0.0509 0.1799 0.1800 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.12 -0.08 0.10 0.12 0.10 -0.07 2 1 -0.34 0.08 -0.12 0.18 -0.16 0.08 0.15 0.24 0.01 3 1 0.09 -0.26 0.26 0.18 -0.18 0.07 0.18 0.03 -0.21 4 1 0.31 0.22 -0.16 0.14 0.02 0.26 0.17 0.13 -0.11 5 6 0.01 0.01 -0.01 0.01 0.08 0.15 -0.13 -0.10 0.06 6 1 -0.11 0.08 0.38 -0.04 0.17 0.19 -0.07 -0.24 0.13 7 1 0.33 0.23 -0.18 0.13 -0.01 0.27 -0.19 -0.13 0.08 8 1 -0.17 -0.29 -0.24 -0.05 0.18 0.18 -0.28 -0.03 0.03 9 6 -0.02 -0.01 -0.01 -0.15 -0.05 -0.08 -0.07 0.15 0.05 10 1 -0.06 -0.06 -0.04 -0.23 -0.11 -0.03 -0.15 0.14 0.19 11 1 0.02 -0.02 0.01 -0.23 -0.10 -0.05 -0.05 0.27 -0.07 12 1 -0.05 0.05 -0.02 -0.14 0.02 -0.26 -0.11 0.21 0.07 13 6 0.00 -0.01 0.03 0.02 0.04 -0.17 0.08 -0.15 -0.03 14 1 0.00 0.03 0.05 -0.14 -0.02 -0.26 0.12 -0.20 -0.04 15 1 -0.01 -0.03 0.05 0.11 0.10 -0.21 0.24 -0.14 -0.01 16 1 0.00 -0.02 0.01 0.09 0.09 -0.22 -0.03 -0.27 -0.07 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 455.6253 455.8694 455.9869 Red. masses -- 2.3645 2.3657 2.3661 Frc consts -- 0.2892 0.2897 0.2899 IR Inten -- 0.2453 0.2461 0.2472 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.13 -0.06 0.15 0.09 0.09 0.07 -0.06 2 1 0.16 -0.11 0.10 -0.10 0.21 0.11 0.14 0.29 0.07 3 1 0.16 -0.14 0.07 -0.09 0.21 0.09 0.19 -0.04 -0.27 4 1 0.10 0.15 0.34 -0.07 0.08 -0.03 0.17 0.11 -0.12 5 6 -0.12 0.13 -0.08 0.00 -0.08 -0.10 0.11 0.06 -0.04 6 1 -0.11 0.12 -0.09 0.09 -0.22 -0.16 0.02 0.28 -0.16 7 1 -0.13 0.15 -0.09 -0.18 0.07 -0.28 0.19 0.11 -0.08 8 1 -0.08 0.10 -0.08 0.08 -0.23 -0.15 0.34 -0.04 0.00 9 6 0.11 -0.06 -0.03 -0.08 -0.13 0.03 0.00 -0.04 0.18 10 1 0.28 0.00 -0.26 -0.11 -0.19 -0.04 0.07 0.02 0.15 11 1 0.15 -0.19 0.10 -0.19 -0.27 0.15 0.08 0.03 0.12 12 1 0.15 -0.18 0.07 -0.04 -0.11 -0.19 -0.02 -0.08 0.32 13 6 -0.01 -0.14 0.00 0.12 0.02 -0.09 -0.14 -0.04 -0.10 14 1 0.12 -0.19 0.03 -0.03 -0.10 -0.21 -0.28 -0.08 -0.18 15 1 0.18 -0.15 0.05 0.33 0.10 -0.13 -0.08 0.02 -0.15 16 1 -0.19 -0.33 -0.04 0.13 -0.01 -0.18 -0.04 0.04 -0.14 17 7 -0.10 0.10 -0.03 0.02 0.06 0.13 -0.10 -0.09 0.06 10 11 12 A A A Frequencies -- 735.9418 939.7259 940.0186 Red. masses -- 4.0022 2.6854 2.6871 Frc consts -- 1.2771 1.3972 1.3990 IR Inten -- 0.0000 21.8418 21.8384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.18 0.18 0.01 0.10 0.14 -0.05 0.14 0.10 2 1 -0.03 0.17 0.18 -0.10 0.18 0.14 0.06 -0.02 0.06 3 1 -0.02 0.17 0.17 -0.06 0.24 0.15 0.07 -0.08 -0.01 4 1 -0.04 0.18 0.17 -0.03 -0.10 -0.17 -0.02 0.27 0.29 5 6 0.17 -0.18 0.08 -0.14 0.14 -0.09 0.05 -0.10 -0.01 6 1 0.17 -0.16 0.08 -0.16 0.14 -0.02 -0.10 0.17 0.03 7 1 0.16 -0.17 0.07 0.02 0.00 0.06 0.30 -0.26 0.18 8 1 0.16 -0.17 0.09 -0.14 0.20 -0.06 -0.02 0.11 0.06 9 6 0.09 0.11 -0.22 0.04 -0.04 -0.02 -0.08 -0.07 0.06 10 1 0.08 0.11 -0.21 -0.17 -0.09 0.33 0.09 0.07 0.02 11 1 0.09 0.10 -0.21 0.04 0.20 -0.27 0.14 0.11 -0.09 12 1 0.09 0.11 -0.20 -0.04 0.13 -0.05 -0.12 -0.15 0.39 13 6 -0.23 -0.11 -0.05 0.00 -0.07 -0.01 0.15 0.07 -0.01 14 1 -0.22 -0.11 -0.04 -0.12 0.07 0.01 0.34 0.18 0.12 15 1 -0.21 -0.11 -0.05 -0.34 -0.07 -0.08 -0.11 -0.06 0.06 16 1 -0.22 -0.10 -0.05 0.26 0.22 0.09 0.01 0.00 0.10 17 7 0.00 0.00 0.00 0.14 -0.19 -0.02 -0.11 -0.06 -0.20 13 14 15 A A A Frequencies -- 940.0929 1076.5743 1076.6707 Red. masses -- 2.6855 1.1939 1.1939 Frc consts -- 1.3983 0.8153 0.8154 IR Inten -- 21.8337 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.02 0.05 0.01 0.00 -0.05 0.03 -0.04 2 1 -0.02 -0.30 -0.23 -0.09 -0.09 -0.11 0.15 -0.14 -0.04 3 1 -0.08 0.17 0.29 -0.08 0.20 0.20 0.09 -0.25 -0.09 4 1 -0.09 -0.02 0.10 -0.07 -0.15 -0.08 0.01 0.26 0.31 5 6 0.06 0.01 -0.02 -0.06 -0.05 0.01 -0.02 0.02 0.07 6 1 0.17 -0.27 0.17 -0.23 0.34 -0.16 0.07 -0.06 -0.16 7 1 -0.05 -0.10 0.07 0.23 0.00 0.00 -0.21 0.28 -0.21 8 1 -0.30 0.19 -0.09 0.27 -0.08 0.13 0.22 -0.30 0.01 9 6 -0.05 -0.08 0.19 0.04 -0.03 0.00 0.05 -0.03 0.01 10 1 -0.09 -0.14 0.16 -0.14 -0.10 0.23 -0.18 -0.13 0.29 11 1 -0.13 -0.09 0.19 -0.05 0.09 -0.13 -0.08 0.10 -0.15 12 1 -0.03 0.00 -0.07 -0.02 0.14 -0.11 -0.01 0.18 -0.17 13 6 -0.15 -0.06 -0.07 -0.03 0.07 -0.01 0.02 -0.01 -0.04 14 1 0.14 0.05 0.10 0.21 -0.09 0.01 0.15 0.14 0.09 15 1 -0.20 -0.16 0.01 0.30 0.01 0.12 -0.23 -0.11 0.01 16 1 -0.25 -0.11 0.02 -0.34 -0.26 -0.10 0.00 0.04 0.11 17 7 0.16 0.13 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1076.8155 1183.5307 1183.6120 Red. masses -- 1.1939 1.3054 1.3056 Frc consts -- 0.8157 1.0774 1.0776 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.04 -0.07 -0.04 0.02 -0.04 0.05 -0.05 2 1 0.01 -0.33 -0.25 0.07 0.21 0.21 0.13 -0.20 -0.11 3 1 -0.04 0.07 0.27 0.07 -0.19 -0.28 0.06 -0.19 0.01 4 1 -0.12 0.02 0.19 0.11 0.12 -0.01 -0.04 0.22 0.29 5 6 0.01 0.02 0.02 0.06 0.04 -0.04 -0.02 -0.05 -0.06 6 1 0.08 -0.11 0.00 0.13 -0.20 0.18 -0.17 0.20 0.04 7 1 -0.13 0.09 -0.07 -0.08 -0.12 0.09 0.26 -0.21 0.14 8 1 -0.01 -0.07 -0.03 -0.27 0.19 -0.11 -0.03 0.19 0.05 9 6 -0.03 -0.06 -0.04 0.05 -0.06 -0.01 0.06 0.04 0.04 10 1 0.07 0.12 0.13 -0.13 -0.09 0.32 -0.12 -0.15 0.03 11 1 0.22 0.22 -0.29 0.00 0.17 -0.25 -0.20 -0.11 0.14 12 1 -0.13 -0.05 0.37 -0.06 0.16 -0.02 0.11 0.12 -0.33 13 6 -0.01 -0.01 0.07 -0.04 0.06 0.03 0.00 -0.04 0.07 14 1 -0.31 -0.17 -0.14 0.02 -0.16 -0.05 -0.33 -0.13 -0.10 15 1 0.21 0.17 -0.07 0.33 0.09 0.08 0.09 0.15 -0.09 16 1 0.15 0.05 -0.12 -0.21 -0.17 -0.14 0.23 0.11 -0.08 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1305.6697 1305.7247 1305.8303 Red. masses -- 2.0667 2.0681 2.0690 Frc consts -- 2.0758 2.0774 2.0786 IR Inten -- 1.0814 1.0887 1.0872 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 0.03 0.09 0.00 -0.04 0.03 -0.07 0.08 2 1 -0.12 -0.11 -0.12 -0.17 -0.07 -0.18 -0.18 0.26 0.16 3 1 -0.01 0.12 0.13 -0.08 0.21 0.25 -0.06 0.21 -0.19 4 1 -0.12 -0.15 -0.05 -0.14 -0.20 0.01 0.12 -0.16 -0.30 5 6 0.05 0.08 0.06 0.08 0.00 -0.06 0.01 -0.05 0.06 6 1 0.24 -0.26 -0.04 0.04 -0.06 0.25 -0.01 0.08 -0.17 7 1 -0.32 0.13 -0.06 -0.08 -0.21 0.12 0.00 0.15 -0.13 8 1 -0.13 -0.20 -0.16 -0.25 0.22 -0.08 0.09 -0.12 0.06 9 6 0.05 0.08 0.06 0.08 -0.03 -0.03 0.04 -0.06 0.05 10 1 -0.13 -0.20 -0.17 -0.15 -0.12 0.26 -0.07 -0.10 0.16 11 1 -0.24 -0.14 0.22 -0.15 0.07 -0.16 -0.11 0.11 -0.15 12 1 0.17 0.00 -0.31 -0.04 0.22 -0.06 -0.05 0.18 -0.11 13 6 0.02 0.06 0.05 0.07 -0.03 -0.06 0.03 -0.07 0.08 14 1 -0.04 -0.18 -0.09 0.04 0.23 0.06 -0.35 -0.01 -0.05 15 1 0.17 0.09 0.05 -0.30 -0.13 -0.02 -0.07 0.19 -0.21 16 1 -0.08 -0.12 -0.16 0.04 0.07 0.22 0.32 0.14 -0.07 17 7 -0.10 -0.16 -0.12 -0.19 0.04 0.11 -0.06 0.15 -0.16 22 23 24 A A A Frequencies -- 1454.6926 1454.7093 1454.7929 Red. masses -- 1.1447 1.1446 1.1446 Frc consts -- 1.4272 1.4272 1.4272 IR Inten -- 5.4109 5.3943 5.3751 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.01 -0.06 -0.06 0.01 0.00 0.00 2 1 0.02 0.13 0.07 -0.01 0.43 0.20 -0.02 0.01 -0.01 3 1 -0.07 0.07 0.13 -0.22 0.27 0.31 -0.01 0.02 0.02 4 1 0.01 0.08 0.15 0.06 0.22 0.40 -0.02 -0.01 0.02 5 6 0.06 -0.06 0.03 0.00 0.00 0.01 -0.02 0.02 -0.01 6 1 -0.16 0.41 -0.12 0.00 0.01 -0.03 0.07 -0.16 0.06 7 1 -0.31 0.21 -0.28 -0.02 0.02 -0.02 0.09 -0.09 0.11 8 1 -0.39 0.26 -0.01 -0.02 -0.01 -0.01 0.12 -0.10 -0.01 9 6 -0.02 -0.02 0.04 0.02 0.03 -0.04 -0.01 -0.02 0.05 10 1 0.18 0.06 -0.24 -0.18 -0.07 0.20 0.16 0.04 -0.22 11 1 0.11 0.20 -0.17 -0.10 -0.21 0.18 0.07 0.21 -0.18 12 1 0.02 0.06 -0.28 0.00 -0.09 0.26 0.01 0.09 -0.28 13 6 0.00 0.01 0.00 -0.03 -0.01 0.00 -0.07 -0.04 -0.02 14 1 0.01 -0.02 -0.01 0.13 0.03 0.08 0.37 0.15 0.25 15 1 0.00 -0.02 0.02 0.17 0.04 -0.02 0.45 0.09 -0.03 16 1 -0.02 -0.02 0.00 0.12 0.12 -0.01 0.32 0.34 0.05 17 7 0.01 -0.03 0.02 0.00 -0.02 -0.03 -0.03 -0.01 0.00 25 26 27 A A A Frequencies -- 1486.6978 1486.8243 1486.8445 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3593 1.3595 1.3596 IR Inten -- 0.0001 0.0001 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.01 -0.02 0.02 -0.03 0.01 -0.01 2 1 0.08 0.11 0.08 0.06 -0.19 -0.05 0.40 -0.06 0.13 3 1 0.06 -0.20 0.17 -0.12 0.26 -0.11 -0.06 -0.04 0.28 4 1 -0.15 -0.14 -0.03 0.27 0.21 -0.08 0.13 0.02 -0.26 5 6 0.02 0.02 0.01 0.02 0.01 -0.02 0.00 0.01 0.03 6 1 -0.04 0.16 -0.08 -0.12 0.16 0.23 0.07 0.02 -0.34 7 1 -0.13 -0.19 0.18 -0.30 -0.16 0.09 0.15 -0.07 0.12 8 1 -0.08 -0.25 -0.17 0.13 -0.15 -0.04 -0.24 -0.15 -0.16 9 6 -0.02 -0.01 -0.02 -0.02 0.03 0.01 0.02 0.00 0.01 10 1 0.12 0.25 0.26 -0.22 -0.17 0.03 0.02 -0.07 -0.15 11 1 0.24 -0.15 0.17 0.26 0.11 -0.04 -0.23 0.03 -0.07 12 1 -0.04 0.11 -0.18 0.20 -0.35 -0.10 -0.06 0.08 0.14 13 6 0.00 -0.02 0.03 0.01 -0.02 0.00 0.01 -0.02 -0.02 14 1 0.08 0.20 0.16 -0.13 0.23 0.07 -0.23 0.23 0.01 15 1 -0.11 0.28 -0.29 0.10 0.12 -0.11 0.20 0.01 0.00 16 1 -0.04 -0.18 -0.25 -0.12 -0.07 0.12 -0.15 -0.01 0.31 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1501.7359 1501.7908 1511.9489 Red. masses -- 1.0343 1.0344 1.1772 Frc consts -- 1.3744 1.3745 1.5856 IR Inten -- 0.0004 0.0000 0.0020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.02 0.01 0.00 -0.01 0.04 0.04 2 1 0.16 0.14 0.13 -0.29 0.13 -0.06 0.00 -0.26 -0.12 3 1 0.07 -0.24 0.25 0.10 -0.11 -0.14 0.14 -0.16 -0.19 4 1 -0.16 -0.18 -0.08 -0.21 -0.11 0.21 -0.04 -0.13 -0.25 5 6 -0.01 -0.02 -0.01 -0.01 0.00 0.02 0.04 -0.04 0.02 6 1 0.01 -0.13 0.20 0.12 -0.14 -0.27 -0.10 0.26 -0.07 7 1 0.03 0.18 -0.18 0.29 0.11 -0.05 -0.18 0.13 -0.18 8 1 0.16 0.25 0.19 -0.17 0.10 -0.01 -0.24 0.16 0.00 9 6 0.01 0.02 0.01 -0.02 0.01 0.00 0.02 0.03 -0.05 10 1 -0.17 -0.25 -0.19 -0.12 -0.03 0.16 -0.18 -0.05 0.22 11 1 -0.10 0.16 -0.16 0.32 0.02 0.04 -0.09 -0.21 0.17 12 1 0.09 -0.21 0.12 0.15 -0.23 -0.17 0.00 -0.08 0.27 13 6 0.00 -0.02 0.02 0.01 -0.01 -0.02 -0.05 -0.03 -0.01 14 1 0.05 0.21 0.14 -0.23 0.23 0.01 0.23 0.08 0.15 15 1 -0.06 0.24 -0.25 0.20 0.03 -0.01 0.28 0.05 -0.02 16 1 -0.07 -0.16 -0.17 -0.15 -0.02 0.29 0.19 0.21 0.02 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1531.8233 1531.8416 1531.9244 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4628 1.4629 1.4630 IR Inten -- 53.4255 53.4516 53.4053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 -0.02 0.01 2 1 -0.04 -0.02 -0.02 0.34 -0.17 0.06 -0.18 -0.19 -0.16 3 1 -0.01 0.06 -0.05 -0.13 0.15 0.20 -0.08 0.28 -0.28 4 1 0.03 0.05 0.03 0.25 0.12 -0.26 0.19 0.22 0.11 5 6 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 -0.01 0.00 0.01 6 1 -0.04 -0.07 0.32 0.12 -0.23 -0.04 0.10 -0.10 -0.24 7 1 -0.13 0.13 -0.16 0.24 0.21 -0.17 0.24 0.06 -0.01 8 1 0.23 0.18 0.18 -0.03 0.26 0.13 -0.18 0.07 -0.03 9 6 0.00 -0.02 -0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 10 1 0.25 0.26 0.06 0.00 0.14 0.27 0.06 -0.01 -0.13 11 1 -0.12 -0.19 0.16 0.33 -0.08 0.14 -0.19 0.01 -0.05 12 1 -0.17 0.35 -0.02 0.07 -0.04 -0.26 -0.07 0.10 0.11 13 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 0.02 14 1 -0.24 0.29 0.04 0.10 -0.09 -0.01 0.14 0.20 0.17 15 1 0.24 0.10 -0.07 -0.08 -0.02 0.02 -0.13 0.27 -0.28 16 1 -0.20 -0.07 0.27 0.08 0.02 -0.10 -0.06 -0.20 -0.27 17 7 0.01 -0.04 -0.03 -0.05 -0.01 0.00 0.01 -0.03 0.04 34 35 36 A A A Frequencies -- 3087.2782 3087.2908 3087.3298 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7859 5.7859 5.7860 IR Inten -- 1.0647 1.0650 1.0655 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.02 -0.02 2 1 0.04 0.05 -0.10 0.09 0.11 -0.20 -0.14 -0.19 0.34 3 1 -0.10 -0.05 -0.02 -0.23 -0.11 -0.04 0.37 0.17 0.07 4 1 0.07 -0.07 0.04 0.16 -0.17 0.09 -0.28 0.28 -0.14 5 6 -0.02 0.02 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 6 1 0.35 0.19 0.07 0.24 0.13 0.05 0.06 0.03 0.01 7 1 0.04 -0.28 -0.29 0.03 -0.19 -0.20 0.01 -0.06 -0.06 8 1 -0.15 -0.16 0.33 -0.11 -0.12 0.24 -0.03 -0.03 0.06 9 6 0.01 0.01 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 10 1 0.26 -0.26 0.11 -0.20 0.20 -0.09 0.09 -0.09 0.04 11 1 -0.04 0.28 0.27 0.03 -0.21 -0.20 -0.01 0.09 0.08 12 1 -0.34 -0.17 -0.08 0.25 0.12 0.06 -0.12 -0.06 -0.03 13 6 0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.03 -0.01 0.00 14 1 -0.03 -0.04 0.07 0.10 0.13 -0.27 0.12 0.16 -0.32 15 1 0.01 -0.06 -0.07 -0.05 0.23 0.23 -0.06 0.25 0.26 16 1 -0.06 0.07 -0.03 0.20 -0.23 0.10 0.24 -0.26 0.12 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3095.8362 3188.4659 3188.4923 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8304 6.6414 6.6415 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 0.05 -0.01 0.02 0.01 -0.03 0.03 2 1 0.10 0.13 -0.24 0.01 0.00 0.00 0.12 0.15 -0.28 3 1 -0.26 -0.12 -0.05 -0.32 -0.16 -0.06 0.00 0.00 0.01 4 1 0.19 -0.20 0.10 -0.24 0.25 -0.12 -0.23 0.23 -0.11 5 6 0.02 -0.02 0.01 -0.03 -0.04 -0.02 0.03 0.00 -0.05 6 1 -0.25 -0.13 -0.05 0.39 0.20 0.08 -0.11 -0.06 -0.03 7 1 -0.03 0.20 0.21 -0.04 0.25 0.27 -0.03 0.23 0.23 8 1 0.11 0.12 -0.24 0.02 0.03 -0.07 -0.17 -0.19 0.38 9 6 0.01 0.01 -0.02 0.01 0.00 0.00 -0.04 0.04 0.01 10 1 0.19 -0.20 0.09 -0.06 0.07 -0.03 0.33 -0.33 0.15 11 1 -0.03 0.20 0.20 0.00 0.01 0.01 0.04 -0.26 -0.25 12 1 -0.25 -0.12 -0.06 -0.08 -0.04 -0.02 0.11 0.06 0.03 13 6 -0.02 -0.01 0.00 -0.03 0.05 0.01 0.01 -0.01 0.01 14 1 0.10 0.12 -0.24 -0.03 -0.02 0.07 0.04 0.05 -0.10 15 1 -0.04 0.20 0.20 0.06 -0.26 -0.28 0.00 0.02 0.02 16 1 0.18 -0.20 0.09 0.29 -0.32 0.15 -0.09 0.10 -0.05 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3188.5852 3189.3916 3189.4440 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6419 6.6533 6.6535 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.02 -0.04 -0.03 0.02 0.03 -0.03 0.03 2 1 -0.11 -0.15 0.28 0.12 0.16 -0.29 0.09 0.11 -0.19 3 1 -0.29 -0.14 -0.06 0.34 0.16 0.07 -0.15 -0.08 -0.02 4 1 0.01 0.00 0.00 0.01 -0.02 0.01 -0.27 0.27 -0.14 5 6 0.01 0.01 0.00 0.04 0.03 -0.02 0.01 0.02 0.04 6 1 -0.14 -0.07 -0.03 -0.30 -0.16 -0.07 -0.19 -0.10 -0.03 7 1 0.01 -0.03 -0.03 0.00 0.03 0.02 0.04 -0.28 -0.29 8 1 -0.04 -0.05 0.10 -0.14 -0.15 0.32 0.08 0.09 -0.16 9 6 -0.04 -0.03 -0.03 0.02 -0.04 -0.01 -0.03 -0.02 -0.02 10 1 0.08 -0.09 0.03 -0.23 0.23 -0.11 0.11 -0.12 0.05 11 1 -0.05 0.26 0.25 -0.03 0.23 0.22 -0.03 0.15 0.14 12 1 0.44 0.21 0.11 -0.02 -0.02 -0.01 0.33 0.16 0.08 13 6 -0.01 0.00 0.05 -0.02 0.04 0.01 0.00 0.02 -0.05 14 1 0.15 0.19 -0.38 0.00 0.02 -0.02 -0.14 -0.18 0.36 15 1 0.05 -0.23 -0.22 0.05 -0.24 -0.25 -0.03 0.14 0.13 16 1 -0.09 0.09 -0.03 0.20 -0.23 0.11 0.15 -0.17 0.07 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3194.4103 3194.4647 3194.5175 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6661 6.6664 6.6666 IR Inten -- 0.7926 0.7926 0.7927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.02 -0.04 0.00 -0.01 0.03 0.04 -0.03 2 1 -0.05 -0.06 0.11 0.00 0.01 -0.02 -0.16 -0.21 0.40 3 1 0.18 0.09 0.03 0.30 0.15 0.06 -0.27 -0.13 -0.06 4 1 0.23 -0.24 0.12 0.19 -0.20 0.10 0.12 -0.11 0.05 5 6 0.00 0.01 0.02 -0.02 -0.04 -0.03 0.04 0.02 -0.04 6 1 -0.06 -0.03 -0.01 0.34 0.18 0.07 -0.26 -0.14 -0.06 7 1 0.03 -0.16 -0.16 -0.05 0.28 0.30 -0.01 0.12 0.12 8 1 0.05 0.06 -0.11 -0.01 -0.02 0.02 -0.17 -0.20 0.40 9 6 -0.04 0.05 0.01 -0.04 -0.03 -0.03 0.01 0.00 0.00 10 1 0.31 -0.32 0.14 0.11 -0.12 0.05 -0.02 0.02 -0.01 11 1 0.04 -0.27 -0.26 -0.04 0.23 0.22 0.00 -0.02 -0.02 12 1 0.07 0.05 0.02 0.42 0.21 0.10 -0.08 -0.04 -0.02 13 6 -0.03 0.05 0.01 0.01 0.00 -0.03 0.00 0.01 -0.05 14 1 -0.02 -0.01 0.04 -0.08 -0.10 0.20 -0.15 -0.18 0.37 15 1 0.06 -0.27 -0.28 -0.03 0.15 0.14 -0.03 0.15 0.15 16 1 0.29 -0.31 0.15 0.04 -0.04 0.01 0.13 -0.15 0.06 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.84724 390.84841 390.85305 X 0.99945 0.03113 -0.01138 Y -0.03134 0.99934 -0.01829 Z 0.01080 0.01864 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22161 0.22160 0.22160 Rotational constants (GHZ): 4.61751 4.61750 4.61744 Zero-point vibrational energy 430829.2 (Joules/Mol) 102.97064 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 262.58 414.60 415.38 415.88 519.20 (Kelvin) 519.27 655.54 655.89 656.06 1058.85 1352.05 1352.48 1352.58 1548.95 1549.09 1549.30 1702.83 1702.95 1878.57 1878.64 1878.80 2092.98 2093.00 2093.12 2139.02 2139.21 2139.23 2160.66 2160.74 2175.35 2203.95 2203.98 2204.09 4441.90 4441.92 4441.97 4454.21 4587.49 4587.52 4587.66 4588.82 4588.89 4596.04 4596.12 4596.19 Zero-point correction= 0.164094 (Hartree/Particle) Thermal correction to Energy= 0.170744 Thermal correction to Enthalpy= 0.171688 Thermal correction to Gibbs Free Energy= 0.135160 Sum of electronic and zero-point Energies= -214.017180 Sum of electronic and thermal Energies= -214.010530 Sum of electronic and thermal Enthalpies= -214.009586 Sum of electronic and thermal Free Energies= -214.046114 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.144 24.855 76.881 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.366 18.893 12.463 Vibration 1 0.630 1.864 2.303 Vibration 2 0.685 1.696 1.485 Vibration 3 0.685 1.695 1.482 Vibration 4 0.686 1.694 1.480 Vibration 5 0.735 1.553 1.118 Vibration 6 0.735 1.553 1.118 Vibration 7 0.814 1.348 0.779 Vibration 8 0.814 1.348 0.778 Vibration 9 0.814 1.348 0.778 Q Log10(Q) Ln(Q) Total Bot 0.677687D-62 -62.168971 -143.149345 Total V=0 0.203678D+14 13.308944 30.644976 Vib (Bot) 0.309039D-74 -74.509987 -171.565586 Vib (Bot) 1 0.109959D+01 0.041229 0.094933 Vib (Bot) 2 0.664303D+00 -0.177634 -0.409017 Vib (Bot) 3 0.662857D+00 -0.178580 -0.411195 Vib (Bot) 4 0.661934D+00 -0.179186 -0.412590 Vib (Bot) 5 0.507632D+00 -0.294451 -0.677999 Vib (Bot) 6 0.507541D+00 -0.294529 -0.678177 Vib (Bot) 7 0.374654D+00 -0.426369 -0.981751 Vib (Bot) 8 0.374379D+00 -0.426689 -0.982487 Vib (Bot) 9 0.374246D+00 -0.426843 -0.982841 Vib (V=0) 0.928810D+01 0.967927 2.228734 Vib (V=0) 1 0.170793D+01 0.232469 0.535280 Vib (V=0) 2 0.133144D+01 0.124323 0.286264 Vib (V=0) 3 0.133029D+01 0.123946 0.285396 Vib (V=0) 4 0.132955D+01 0.123705 0.284842 Vib (V=0) 5 0.121252D+01 0.083690 0.192704 Vib (V=0) 6 0.121246D+01 0.083667 0.192651 Vib (V=0) 7 0.112479D+01 0.051072 0.117599 Vib (V=0) 8 0.112463D+01 0.051009 0.117452 Vib (V=0) 9 0.112455D+01 0.050978 0.117381 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874704D+05 4.941861 11.379055 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002002 0.000003221 0.000003309 2 1 -0.000005182 0.000000421 0.000002328 3 1 0.000001460 0.000004099 -0.000001258 4 1 0.000001716 0.000007797 -0.000008580 5 6 -0.000003570 0.000004372 -0.000007543 6 1 0.000000327 -0.000000192 -0.000002487 7 1 0.000006678 0.000000376 0.000000111 8 1 -0.000002340 -0.000000465 0.000003516 9 6 0.000000063 -0.000002247 0.000003241 10 1 0.000003337 -0.000004042 0.000002650 11 1 -0.000003639 0.000003056 0.000001857 12 1 -0.000003238 -0.000005112 -0.000004307 13 6 -0.000000009 -0.000000426 0.000003959 14 1 0.000001146 -0.000000207 0.000000099 15 1 -0.000001636 0.000006071 -0.000000025 16 1 -0.000002223 -0.000004866 -0.000002475 17 7 0.000009111 -0.000011854 0.000005604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011854 RMS 0.000004085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00127 0.00336 0.00337 0.00338 0.01071 Eigenvalues --- 0.01071 0.01712 0.01714 0.01715 0.05296 Eigenvalues --- 0.06373 0.06375 0.06376 0.06858 0.06861 Eigenvalues --- 0.06863 0.07900 0.07901 0.10818 0.10819 Eigenvalues --- 0.10819 0.11207 0.11208 0.11209 0.13244 Eigenvalues --- 0.13245 0.19574 0.19575 0.19576 0.23927 Eigenvalues --- 0.42136 0.42141 0.42147 0.61864 0.67066 Eigenvalues --- 0.67077 0.67091 0.77901 0.77904 0.77904 Eigenvalues --- 0.90608 0.90612 0.90624 0.94097 0.94098 Angle between quadratic step and forces= 67.38 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000000 0.000007 0.000001 -0.000004 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.34644 0.00000 0.00000 0.00004 0.00005 -0.34639 Y1 1.98976 0.00000 0.00000 0.00010 0.00010 1.98986 Z1 -2.01418 0.00000 0.00000 0.00008 0.00009 -2.01409 X2 -1.07962 -0.00001 0.00000 -0.00043 -0.00042 -1.08004 Y2 1.09352 0.00000 0.00000 0.00019 0.00019 1.09371 Z2 -3.71808 0.00000 0.00000 0.00023 0.00024 -3.71784 X3 1.47610 0.00000 0.00000 0.00015 0.00015 1.47625 Y3 2.86668 0.00000 0.00000 -0.00024 -0.00024 2.86644 Z3 -2.40587 0.00000 0.00000 -0.00024 -0.00022 -2.40610 X4 -1.67882 0.00000 0.00000 0.00044 0.00044 -1.67838 Y4 3.40492 0.00001 0.00000 0.00046 0.00045 3.40537 Z4 -1.33142 -0.00001 0.00000 0.00013 0.00013 -1.33129 X5 1.84148 0.00000 0.00000 0.00003 0.00004 1.84152 Y5 -1.97426 0.00000 0.00000 0.00010 0.00011 -1.97415 Z5 -0.92055 -0.00001 0.00000 -0.00010 -0.00008 -0.92063 X6 3.64730 0.00000 0.00000 -0.00032 -0.00032 3.64698 Y6 -1.06699 0.00000 0.00000 0.00036 0.00036 -1.06663 Z6 -1.32047 0.00000 0.00000 -0.00112 -0.00110 -1.32157 X7 2.07774 0.00001 0.00000 0.00101 0.00101 2.07875 Y7 -3.40141 0.00000 0.00000 0.00060 0.00060 -3.40081 Z7 0.54624 0.00000 0.00000 0.00023 0.00025 0.54649 X8 1.09123 0.00000 0.00000 -0.00051 -0.00049 1.09074 Y8 -2.83925 0.00000 0.00000 -0.00058 -0.00058 -2.83983 Z8 -2.63315 0.00000 0.00000 0.00049 0.00051 -2.63264 X9 1.01595 0.00000 0.00000 -0.00006 -0.00007 1.01587 Y9 1.21521 0.00000 0.00000 -0.00015 -0.00015 1.21506 Z9 2.37216 0.00000 0.00000 0.00013 0.00014 2.37230 X10 -0.32675 0.00000 0.00000 0.00017 0.00016 -0.32659 Y10 2.63655 0.00000 0.00000 0.00013 0.00013 2.63667 Z10 3.02104 0.00000 0.00000 -0.00003 -0.00003 3.02102 X11 1.25941 0.00000 0.00000 -0.00056 -0.00057 1.25884 Y11 -0.23643 0.00000 0.00000 -0.00012 -0.00012 -0.23655 Z11 3.81353 0.00000 0.00000 0.00023 0.00025 3.81378 X12 2.82788 0.00000 0.00000 0.00016 0.00015 2.82803 Y12 2.09800 -0.00001 0.00000 -0.00057 -0.00057 2.09743 Z12 1.94594 0.00000 0.00000 0.00025 0.00027 1.94621 X13 -2.51099 0.00000 0.00000 -0.00002 -0.00002 -2.51101 Y13 -1.23071 0.00000 0.00000 -0.00005 -0.00005 -1.23077 Z13 0.56257 0.00000 0.00000 -0.00009 -0.00009 0.56248 X14 -3.22819 0.00000 0.00000 0.00045 0.00046 -3.22773 Y14 -2.10139 0.00000 0.00000 -0.00067 -0.00068 -2.10207 Z14 -1.16126 0.00000 0.00000 0.00003 0.00003 -1.16124 X15 -2.24028 0.00000 0.00000 -0.00020 -0.00021 -2.24049 Y15 -2.66373 0.00001 0.00000 0.00047 0.00047 -2.66326 Z15 2.01764 0.00000 0.00000 0.00044 0.00044 2.01808 X16 -3.82594 0.00000 0.00000 -0.00034 -0.00035 -3.82629 Y16 0.20971 0.00000 0.00000 0.00000 -0.00001 0.20970 Z16 1.22602 0.00000 0.00000 -0.00086 -0.00086 1.22515 X17 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 Y17 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 Z17 -0.00002 0.00001 0.00000 0.00005 0.00005 0.00003 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001097 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-1.523470D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-014|Freq|UB3LYP|6-31G(d,p)|C4H12N1(1+)| HK4117|09-May-2019|0||# freq ub3lyp/6-31g(d,p) pop=nbo geom=connectivi ty integral=grid=ultrafine||[N(CH3)4] cation frequency||1,1|C,-0.18332 8,1.052935,-1.065857|H,-0.571312,0.578666,-1.967522|H,0.781117,1.51698 1,-1.273134|H,-0.888393,1.801805,-0.704557|C,0.97447,-1.044733,-0.4871 35|H,1.930067,-0.564626,-0.698765|H,1.099494,-1.799948,0.289059|H,0.57 7455,-1.502466,-1.393401|C,0.537615,0.643061,1.255291|H,-0.172908,1.39 52,1.598668|H,0.666453,-0.125112,2.018035|H,1.496448,1.110216,1.029749 |C,-1.328758,-0.651264,0.297699|H,-1.708283,-1.11201,-0.614514|H,-1.18 5505,-1.409587,1.067688|H,-2.0246,0.110972,0.648781|N,-0.000004,-0.000 011,-0.00001||Version=EM64W-G09RevD.01|State=1-A|HF=-214.1812738|S2=0. |S2-1=0.|S2A=0.|RMSD=4.884e-009|RMSF=4.085e-006|ZeroPoint=0.1640942|Th ermal=0.1707441|Dipole=0.0000006,0.0000087,-0.0000054|DipoleDeriv=0.07 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-0.01592016,-0.02520465,0.00069314,0.00128124,0.00104277,0.01002998,0. 00489895,-0.09356353,-0.02579652,-0.01158639,0.00737635,0.02510846,0.0 0951252,-0.00513940,0.01060996,0.00694846,-0.00428115,0.00002163,0.000 15550,0.51784843||0.00000200,-0.00000322,-0.00000331,0.00000518,-0.000 00042,-0.00000233,-0.00000146,-0.00000410,0.00000126,-0.00000172,-0.00 000780,0.00000858,0.00000357,-0.00000437,0.00000754,-0.00000033,0.0000 0019,0.00000249,-0.00000668,-0.00000038,-0.00000011,0.00000234,0.00000 047,-0.00000352,-0.00000006,0.00000225,-0.00000324,-0.00000334,0.00000 404,-0.00000265,0.00000364,-0.00000306,-0.00000186,0.00000324,0.000005 11,0.00000431,0.,0.00000043,-0.00000396,-0.00000115,0.00000021,-0.0000 0010,0.00000164,-0.00000607,0.00000002,0.00000222,0.00000487,0.0000024 7,-0.00000911,0.00001185,-0.00000560|||@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 6 minutes 6.0 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 14:36:02 2019.