Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10808. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\hk4117\Desktop\3rdyearlab\HURIYE_N_CATION_OPT_6-41G_Sy mmetrized_Freq_NBO_MO.chk Default route: MaxDisk=10GB --------------------------------------------------------- # freq ub3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------------- 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=-5,116=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=3,18=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 mo nbo --------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87146 0.87146 0.87146 H 1.49634 0.23307 1.49634 H 0.23307 1.49634 1.49634 H 1.49634 1.49634 0.23307 C -0.87146 -0.87146 0.87146 H -1.49634 -0.23307 1.49634 H -1.49634 -1.49634 0.23307 H -0.23307 -1.49634 1.49634 C -0.87146 0.87146 -0.87146 H -0.23307 1.49634 -1.49634 H -1.49634 0.23307 -1.49634 H -1.49634 1.49634 -0.23307 C 0.87146 -0.87146 -0.87146 H 1.49634 -1.49634 -0.23307 H 0.23307 -1.49634 -1.49634 H 1.49634 -0.23307 -1.49634 N 0. 0. 0. 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 0.871461 0.871461 0.871461 2 1 0 1.496341 0.233074 1.496341 3 1 0 0.233074 1.496341 1.496341 4 1 0 1.496341 1.496341 0.233074 5 6 0 -0.871461 -0.871461 0.871461 6 1 0 -1.496341 -0.233074 1.496341 7 1 0 -1.496341 -1.496341 0.233074 8 1 0 -0.233074 -1.496341 1.496341 9 6 0 -0.871461 0.871461 -0.871461 10 1 0 -0.233074 1.496341 -1.496341 11 1 0 -1.496341 0.233074 -1.496341 12 1 0 -1.496341 1.496341 -0.233074 13 6 0 0.871461 -0.871461 -0.871461 14 1 0 1.496341 -1.496341 -0.233074 15 1 0 0.233074 -1.496341 -1.496341 16 1 0 1.496341 -0.233074 -1.496341 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090178 0.000000 3 H 1.090178 1.786529 0.000000 4 H 1.090178 1.786529 1.786529 0.000000 5 C 2.464864 2.686440 2.686440 3.408887 0.000000 6 H 2.686440 3.028769 2.445762 3.680063 1.090178 7 H 3.408887 3.680063 3.680063 4.232291 1.090178 8 H 2.686440 2.445762 3.028769 3.680063 1.090178 9 C 2.464864 3.408887 2.686440 2.686440 2.464864 10 H 2.686440 3.680063 3.028769 2.445762 3.408887 11 H 3.408887 4.232291 3.680063 3.680063 2.686440 12 H 2.686440 3.680063 2.445762 3.028769 2.686440 13 C 2.464864 2.686440 3.408887 2.686440 2.464864 14 H 2.686440 2.445762 3.680063 3.028769 2.686440 15 H 3.408887 3.680063 4.232291 3.680063 2.686440 16 H 2.686440 3.028769 3.680063 2.445762 3.408887 17 N 1.509415 2.128943 2.128943 2.128943 1.509415 6 7 8 9 10 6 H 0.000000 7 H 1.786529 0.000000 8 H 1.786529 1.786529 0.000000 9 C 2.686440 2.686440 3.408887 0.000000 10 H 3.680063 3.680063 4.232291 1.090178 0.000000 11 H 3.028769 2.445762 3.680063 1.090178 1.786529 12 H 2.445762 3.028769 3.680063 1.090178 1.786529 13 C 3.408887 2.686440 2.686440 2.464864 2.686440 14 H 3.680063 3.028769 2.445762 3.408887 3.680063 15 H 3.680063 2.445762 3.028769 2.686440 3.028769 16 H 4.232291 3.680063 3.680063 2.686440 2.445762 17 N 2.128943 2.128943 2.128943 1.509415 2.128943 11 12 13 14 15 11 H 0.000000 12 H 1.786529 0.000000 13 C 2.686440 3.408887 0.000000 14 H 3.680063 4.232291 1.090178 0.000000 15 H 2.445762 3.680063 1.090178 1.786529 0.000000 16 H 3.028769 3.680063 1.090178 1.786529 1.786529 17 N 2.128943 2.128943 1.509415 2.128943 2.128943 16 17 16 H 0.000000 17 N 2.128943 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871461 0.871461 0.871461 2 1 0 1.496341 0.233074 1.496341 3 1 0 0.233074 1.496341 1.496341 4 1 0 1.496341 1.496341 0.233074 5 6 0 -0.871461 -0.871461 0.871461 6 1 0 -1.496341 -0.233074 1.496341 7 1 0 -1.496341 -1.496341 0.233074 8 1 0 -0.233074 -1.496341 1.496341 9 6 0 -0.871461 0.871461 -0.871461 10 1 0 -0.233074 1.496341 -1.496341 11 1 0 -1.496341 0.233074 -1.496341 12 1 0 -1.496341 1.496341 -0.233074 13 6 0 0.871461 -0.871461 -0.871461 14 1 0 1.496341 -1.496341 -0.233074 15 1 0 0.233074 -1.496341 -1.496341 16 1 0 1.496341 -0.233074 -1.496341 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174608 4.6174608 4.6174608 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0901320471 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+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. GSVD: received Info= 1 from GESDD. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) Beta Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=52778759. 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) = -214.181326700 A.U. after 12 cycles NFock= 12 Conv=0.22D-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 symmetry-blocked form, NReq=52709255. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.99D-14 8.33D-09 XBig12= 5.14D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.99D-14 8.33D-09 XBig12= 3.54D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 3.99D-14 8.33D-09 XBig12= 5.19D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 3.99D-14 8.33D-09 XBig12= 5.85D-04 4.17D-03. 12 vectors produced by pass 4 Test12= 3.99D-14 8.33D-09 XBig12= 4.27D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 3.99D-14 8.33D-09 XBig12= 1.55D-08 2.60D-05. 11 vectors produced by pass 6 Test12= 3.99D-14 8.33D-09 XBig12= 4.22D-11 1.07D-06. 3 vectors produced by pass 7 Test12= 3.99D-14 8.33D-09 XBig12= 1.28D-13 4.23D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 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 (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) Beta Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64881 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19647 -0.92556 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13305 -0.06863 -0.06662 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01164 -0.01164 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29160 0.29160 0.29160 0.29676 Alpha virt. eigenvalues -- 0.29676 0.37128 0.44842 0.44842 0.44842 Alpha virt. eigenvalues -- 0.54820 0.54820 0.54820 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67852 0.67852 0.67852 0.67962 Alpha virt. eigenvalues -- 0.72996 0.73115 0.73115 0.73115 0.73823 Alpha virt. eigenvalues -- 0.73823 0.77915 0.77915 0.77915 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27495 1.27495 1.27495 1.30286 Alpha virt. eigenvalues -- 1.30286 1.30286 1.58814 1.61880 1.61880 Alpha virt. eigenvalues -- 1.61880 1.63899 1.63899 1.69270 1.69270 Alpha virt. eigenvalues -- 1.69270 1.82226 1.82226 1.82226 1.83660 Alpha virt. eigenvalues -- 1.86853 1.86853 1.86853 1.90597 1.91320 Alpha virt. eigenvalues -- 1.91320 1.91320 1.92363 1.92363 2.10495 Alpha virt. eigenvalues -- 2.10495 2.10495 2.21819 2.21819 2.21819 Alpha virt. eigenvalues -- 2.40718 2.40718 2.44141 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47239 2.47840 2.47840 2.47840 2.66406 Alpha virt. eigenvalues -- 2.66406 2.66406 2.71264 2.71264 2.75275 Alpha virt. eigenvalues -- 2.75275 2.75275 2.95979 3.03756 3.03756 Alpha virt. eigenvalues -- 3.03756 3.20522 3.20522 3.20522 3.23323 Alpha virt. eigenvalues -- 3.23323 3.23323 3.32450 3.32450 3.96314 Alpha virt. eigenvalues -- 4.31129 4.33172 4.33172 4.33172 Beta occ. eigenvalues -- -14.64881 -10.41436 -10.41436 -10.41436 -10.41434 Beta occ. eigenvalues -- -1.19647 -0.92556 -0.92556 -0.92556 -0.80746 Beta occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62247 -0.62247 Beta occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57934 -0.57934 Beta occ. eigenvalues -- -0.57934 Beta virt. eigenvalues -- -0.13305 -0.06863 -0.06662 -0.06662 -0.06662 Beta virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01164 -0.01164 Beta virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03887 0.03887 Beta virt. eigenvalues -- 0.03887 0.29160 0.29160 0.29160 0.29676 Beta virt. eigenvalues -- 0.29676 0.37128 0.44842 0.44842 0.44842 Beta virt. eigenvalues -- 0.54820 0.54820 0.54820 0.62480 0.62480 Beta virt. eigenvalues -- 0.62480 0.67852 0.67852 0.67852 0.67962 Beta virt. eigenvalues -- 0.72996 0.73115 0.73115 0.73115 0.73823 Beta virt. eigenvalues -- 0.73823 0.77915 0.77915 0.77915 1.03590 Beta virt. eigenvalues -- 1.03590 1.27495 1.27495 1.27495 1.30286 Beta virt. eigenvalues -- 1.30286 1.30286 1.58814 1.61880 1.61880 Beta virt. eigenvalues -- 1.61880 1.63899 1.63899 1.69270 1.69270 Beta virt. eigenvalues -- 1.69270 1.82226 1.82226 1.82226 1.83660 Beta virt. eigenvalues -- 1.86853 1.86853 1.86853 1.90597 1.91320 Beta virt. eigenvalues -- 1.91320 1.91320 1.92363 1.92363 2.10495 Beta virt. eigenvalues -- 2.10495 2.10495 2.21819 2.21819 2.21819 Beta virt. eigenvalues -- 2.40718 2.40718 2.44141 2.44141 2.44141 Beta virt. eigenvalues -- 2.47239 2.47840 2.47840 2.47840 2.66406 Beta virt. eigenvalues -- 2.66406 2.66406 2.71264 2.71264 2.75275 Beta virt. eigenvalues -- 2.75275 2.75275 2.95979 3.03756 3.03756 Beta virt. eigenvalues -- 3.03756 3.20522 3.20522 3.20522 3.23323 Beta virt. eigenvalues -- 3.23323 3.23323 3.32450 3.32450 3.96314 Beta virt. eigenvalues -- 4.31129 4.33172 4.33172 4.33172 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64881 -10.41436 -10.41436 -10.41436 -10.41434 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 4 2PY -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 5 2PZ -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00002 0.00160 0.00002 -0.00018 8 3PY 0.00004 0.00160 0.00002 0.00002 -0.00018 9 3PZ 0.00004 0.00002 0.00002 0.00160 -0.00018 10 4XX 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 11 4YY 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 13 4XY 0.00010 -0.00008 -0.00008 0.00003 0.00001 14 4XZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 15 4YZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 16 2 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 17 2S -0.00004 0.00196 0.00096 0.00096 0.00108 18 3PX 0.00004 0.00002 -0.00002 0.00009 0.00004 19 3PY 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 20 3PZ 0.00004 0.00002 0.00009 -0.00002 0.00004 21 3 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 22 2S -0.00004 0.00096 0.00196 0.00096 0.00108 23 3PX 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 24 3PY 0.00004 -0.00002 0.00002 0.00009 0.00004 25 3PZ 0.00004 0.00009 0.00002 -0.00002 0.00004 26 4 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 27 2S -0.00004 0.00096 0.00096 0.00196 0.00108 28 3PX 0.00004 0.00009 -0.00002 0.00002 0.00004 29 3PY 0.00004 -0.00002 0.00009 0.00002 0.00004 30 3PZ 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 31 5 C 1S 0.00000 -0.49653 -0.49653 0.49653 0.49637 32 2S -0.00003 -0.02514 -0.02514 0.02514 0.02434 33 2PX 0.00016 -0.00021 -0.00037 0.00021 0.00021 34 2PY 0.00016 -0.00037 -0.00021 0.00021 0.00021 35 2PZ -0.00016 0.00021 0.00021 -0.00037 -0.00021 36 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 37 3PX -0.00004 0.00002 0.00160 -0.00002 0.00018 38 3PY -0.00004 0.00160 0.00002 -0.00002 0.00018 39 3PZ 0.00004 -0.00002 -0.00002 0.00160 -0.00018 40 4XX 0.00010 0.00436 0.00445 -0.00436 -0.00457 41 4YY 0.00010 0.00445 0.00436 -0.00436 -0.00457 42 4ZZ 0.00010 0.00436 0.00436 -0.00445 -0.00457 43 4XY 0.00010 0.00008 0.00008 0.00003 0.00001 44 4XZ -0.00010 0.00003 -0.00008 0.00008 -0.00001 45 4YZ -0.00010 -0.00008 0.00003 0.00008 -0.00001 46 6 H 1S -0.00002 -0.00014 0.00006 -0.00006 -0.00015 47 2S -0.00004 -0.00196 -0.00096 0.00096 0.00108 48 3PX -0.00004 0.00002 -0.00002 -0.00009 -0.00004 49 3PY -0.00002 -0.00011 -0.00008 0.00008 0.00003 50 3PZ 0.00004 -0.00002 -0.00009 -0.00002 0.00004 51 7 H 1S -0.00002 0.00006 0.00006 0.00014 -0.00015 52 2S -0.00004 -0.00096 -0.00096 0.00196 0.00108 53 3PX -0.00004 0.00009 -0.00002 -0.00002 -0.00004 54 3PY -0.00004 -0.00002 0.00009 -0.00002 -0.00004 55 3PZ 0.00002 0.00008 0.00008 -0.00011 -0.00003 56 8 H 1S -0.00002 0.00006 -0.00014 -0.00006 -0.00015 57 2S -0.00004 -0.00096 -0.00196 0.00096 0.00108 58 3PX -0.00002 -0.00008 -0.00011 0.00008 0.00003 59 3PY -0.00004 -0.00002 0.00002 -0.00009 -0.00004 60 3PZ 0.00004 -0.00009 -0.00002 -0.00002 0.00004 61 9 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 62 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 63 2PX 0.00016 0.00021 -0.00037 -0.00021 0.00021 64 2PY -0.00016 -0.00037 0.00021 0.00021 -0.00021 65 2PZ 0.00016 0.00021 -0.00021 -0.00037 0.00021 66 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 67 3PX -0.00004 -0.00002 0.00160 0.00002 0.00018 68 3PY 0.00004 0.00160 -0.00002 -0.00002 -0.00018 69 3PZ -0.00004 -0.00002 0.00002 0.00160 0.00018 70 4XX 0.00010 -0.00436 0.00445 0.00436 -0.00457 71 4YY 0.00010 -0.00445 0.00436 0.00436 -0.00457 72 4ZZ 0.00010 -0.00436 0.00436 0.00445 -0.00457 73 4XY -0.00010 0.00008 -0.00008 0.00003 -0.00001 74 4XZ 0.00010 0.00003 0.00008 0.00008 0.00001 75 4YZ -0.00010 0.00008 0.00003 -0.00008 -0.00001 76 10 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 77 2S -0.00004 0.00096 -0.00196 -0.00096 0.00108 78 3PX -0.00002 0.00008 -0.00011 -0.00008 0.00003 79 3PY 0.00004 -0.00002 -0.00002 -0.00009 0.00004 80 3PZ -0.00004 -0.00009 0.00002 -0.00002 -0.00004 81 11 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 82 2S -0.00004 0.00196 -0.00096 -0.00096 0.00108 83 3PX -0.00004 -0.00002 -0.00002 0.00009 -0.00004 84 3PY 0.00002 -0.00011 0.00008 0.00008 -0.00003 85 3PZ -0.00004 -0.00002 0.00009 -0.00002 -0.00004 86 12 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 87 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 88 3PX -0.00004 -0.00009 -0.00002 0.00002 -0.00004 89 3PY 0.00004 -0.00002 -0.00009 -0.00002 0.00004 90 3PZ -0.00002 0.00008 -0.00008 -0.00011 0.00003 91 13 C 1S 0.00000 -0.49653 0.49653 -0.49653 0.49637 92 2S -0.00003 -0.02514 0.02514 -0.02514 0.02434 93 2PX -0.00016 0.00021 -0.00037 0.00021 -0.00021 94 2PY 0.00016 -0.00037 0.00021 -0.00021 0.00021 95 2PZ 0.00016 -0.00021 0.00021 -0.00037 0.00021 96 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 97 3PX 0.00004 -0.00002 0.00160 -0.00002 -0.00018 98 3PY -0.00004 0.00160 -0.00002 0.00002 0.00018 99 3PZ -0.00004 0.00002 -0.00002 0.00160 0.00018 100 4XX 0.00010 0.00436 -0.00445 0.00436 -0.00457 101 4YY 0.00010 0.00445 -0.00436 0.00436 -0.00457 102 4ZZ 0.00010 0.00436 -0.00436 0.00445 -0.00457 103 4XY -0.00010 -0.00008 0.00008 0.00003 -0.00001 104 4XZ -0.00010 0.00003 0.00008 -0.00008 -0.00001 105 4YZ 0.00010 0.00008 0.00003 0.00008 0.00001 106 14 H 1S -0.00002 0.00006 -0.00006 -0.00014 -0.00015 107 2S -0.00004 -0.00096 0.00096 -0.00196 0.00108 108 3PX 0.00004 -0.00009 -0.00002 -0.00002 0.00004 109 3PY -0.00004 -0.00002 -0.00009 0.00002 -0.00004 110 3PZ -0.00002 -0.00008 0.00008 -0.00011 0.00003 111 15 H 1S -0.00002 0.00006 0.00014 0.00006 -0.00015 112 2S -0.00004 -0.00096 0.00196 -0.00096 0.00108 113 3PX 0.00002 0.00008 -0.00011 0.00008 -0.00003 114 3PY -0.00004 -0.00002 -0.00002 0.00009 -0.00004 115 3PZ -0.00004 0.00009 -0.00002 -0.00002 -0.00004 116 16 H 1S -0.00002 -0.00014 -0.00006 0.00006 -0.00015 117 2S -0.00004 -0.00196 0.00096 -0.00096 0.00108 118 3PX 0.00004 -0.00002 -0.00002 -0.00009 0.00004 119 3PY -0.00002 -0.00011 0.00008 -0.00008 0.00003 120 3PZ -0.00004 0.00002 -0.00009 -0.00002 -0.00004 121 17 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 122 2S 0.03465 0.00000 0.00000 0.00000 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0.00399 21 3 H 1S -0.03091 0.00104 -0.03713 0.00104 -0.04218 22 2S -0.30167 -0.60457 -0.11322 -0.60457 -0.30767 23 3PX 0.00400 0.00336 -0.00702 0.00336 -0.00068 24 3PY 0.00446 0.00047 -0.00434 -0.00400 0.00247 25 3PZ -0.00072 -0.00400 -0.00434 0.00047 -0.00589 26 4 H 1S -0.03091 0.00104 0.00104 -0.03713 -0.07324 27 2S -0.30167 -0.60457 -0.60457 -0.11322 -0.53427 28 3PX -0.00072 -0.00400 0.00047 -0.00434 -0.00646 29 3PY 0.00446 0.00047 -0.00400 -0.00434 0.00052 30 3PZ 0.00400 0.00336 0.00336 -0.00702 -0.00118 31 5 C 1S -0.03512 0.07442 0.07442 -0.07442 0.00000 32 2S 0.06647 -0.10050 -0.10050 0.10050 0.00000 33 2PX 0.01297 -0.06452 0.08289 0.06452 0.04971 34 2PY 0.22628 0.08289 -0.06452 0.06452 -0.13603 35 2PZ -0.01297 0.06452 0.06452 0.08289 -0.08632 36 3S 0.33831 -1.24187 -1.24187 1.24187 0.00000 37 3PX -0.00006 -0.24079 0.14807 0.24079 0.18347 38 3PY 0.56409 0.14807 -0.24079 0.24079 -0.50207 39 3PZ 0.00006 0.24079 0.24079 0.14807 -0.31860 40 4XX -0.00601 0.01085 -0.00694 -0.01085 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61 9 C 1S 0.03512 -0.07442 0.07442 0.07442 0.00000 62 2S -0.06647 0.10050 -0.10050 -0.10050 0.00000 63 2PX -0.01297 0.06452 0.08289 -0.06452 0.04971 64 2PY 0.22628 0.08289 0.06452 0.06452 0.13603 65 2PZ -0.01297 0.06452 -0.06452 0.08289 0.08632 66 3S -0.33831 1.24187 -1.24187 -1.24187 0.00000 67 3PX 0.00006 0.24079 0.14807 -0.24079 0.18347 68 3PY 0.56409 0.14807 0.24079 0.24079 0.50207 69 3PZ 0.00006 0.24079 -0.24079 0.14807 0.31860 70 4XX 0.00601 -0.01085 -0.00694 0.01085 0.00233 71 4YY -0.00301 0.00694 0.01085 0.01085 -0.00637 72 4ZZ 0.00601 -0.01085 0.01085 -0.00694 0.00405 73 4XY 0.00095 0.00219 -0.00219 -0.00688 0.01554 74 4XZ 0.01308 -0.00688 0.00219 0.00219 0.02449 75 4YZ 0.00095 0.00219 -0.00688 -0.00219 0.00895 76 10 H 1S -0.03091 0.00104 0.03713 -0.00104 -0.04218 77 2S -0.30167 -0.60457 0.11322 0.60457 -0.30767 78 3PX -0.00400 -0.00336 -0.00702 0.00336 0.00068 79 3PY 0.00446 0.00047 0.00434 0.00400 0.00247 80 3PZ 0.00072 0.00400 -0.00434 0.00047 0.00589 81 11 H 1S 0.04567 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0.17229 0.28814 58 3PX -0.19118 0.19118 -0.26638 -0.17731 -0.29653 59 3PY 0.20942 -0.22311 0.27545 0.17016 0.27134 60 3PZ -0.22311 0.20942 -0.27545 -0.15849 -0.27832 61 9 C 1S 0.01843 -0.01843 0.01843 0.00000 0.00000 62 2S 0.00378 -0.00378 0.00378 0.00000 0.00000 63 2PX 0.10549 -0.10549 -0.41000 -0.17681 -0.29571 64 2PY -0.10549 -0.41000 -0.10549 0.16769 -0.30098 65 2PZ -0.41000 -0.10549 0.10549 0.34450 -0.00527 66 3S -0.30681 0.30681 -0.30681 0.00000 0.00000 67 3PX 0.00262 -0.00262 -0.33719 -0.13906 -0.23257 68 3PY -0.00262 -0.33719 -0.00262 0.13188 -0.23671 69 3PZ -0.33719 -0.00262 0.00262 0.27094 -0.00414 70 4XX 0.06847 -0.06847 0.04314 0.02052 0.03432 71 4YY 0.06847 -0.04314 0.06847 0.01946 -0.03493 72 4ZZ 0.04314 -0.06847 0.06847 -0.03999 0.00061 73 4XY 0.55095 0.14481 -0.14481 -0.51946 0.00795 74 4XZ 0.14481 0.55095 0.14481 -0.25285 0.45384 75 4YZ -0.14481 0.14481 0.55095 0.26661 0.44589 76 10 H 1S -0.22529 0.22529 0.36253 0.20061 0.33550 77 2S -0.14619 0.14619 0.22210 0.17229 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0.13906 0.23257 98 3PY 0.00262 -0.33719 -0.00262 -0.13188 0.23671 99 3PZ -0.33719 0.00262 -0.00262 0.27094 -0.00414 100 4XX 0.06847 0.06847 -0.04314 0.02052 0.03432 101 4YY 0.06847 0.04314 -0.06847 0.01946 -0.03493 102 4ZZ 0.04314 0.06847 -0.06847 -0.03999 0.00061 103 4XY 0.55095 -0.14481 0.14481 -0.51946 0.00795 104 4XZ -0.14481 0.55095 0.14481 0.25285 -0.45384 105 4YZ 0.14481 0.14481 0.55095 -0.26661 -0.44589 106 14 H 1S 0.36253 -0.22529 0.22529 -0.39086 0.00598 107 2S 0.22210 -0.14619 0.14619 -0.33568 0.00513 108 3PX -0.27545 0.20942 -0.22311 0.32007 -0.01170 109 3PY 0.27545 -0.22311 0.20942 -0.32028 -0.00190 110 3PZ -0.26638 0.19118 -0.19118 0.34546 -0.00528 111 15 H 1S -0.22529 -0.22529 -0.36253 0.20061 0.33550 112 2S -0.14619 -0.14619 -0.22210 0.17229 0.28814 113 3PX -0.19118 -0.19118 -0.26638 0.17731 0.29653 114 3PY -0.20942 -0.22311 -0.27545 0.17016 0.27134 115 3PZ -0.22311 -0.20942 -0.27545 0.15849 0.27832 116 16 H 1S -0.22529 0.36253 0.22529 0.19025 -0.34148 117 2S -0.14619 0.22210 0.14619 0.16340 -0.29328 118 3PX 0.20942 -0.27545 -0.22311 -0.16179 0.27642 119 3PY 0.19118 -0.26638 -0.19118 -0.16815 0.30182 120 3PZ -0.22311 0.27545 0.20942 0.14990 -0.28304 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.02404 0.00000 0.00000 124 2PY 0.00000 0.02404 0.00000 0.00000 0.00000 125 2PZ 0.02404 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.51098 0.00000 0.00000 128 3PY 0.00000 -0.51098 0.00000 0.00000 0.00000 129 3PZ -0.51098 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.09495 0.15880 131 4YY 0.00000 0.00000 0.00000 0.09005 -0.16163 132 4ZZ 0.00000 0.00000 0.00000 -0.18500 0.00283 133 4XY -0.27767 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.27767 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 -0.27767 0.00000 0.00000 131 132 133 134 135 (A1)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 3.96314 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0.00000 32 2S -0.44391 0.44391 0.00000 0.00000 0.00000 33 2PX 0.03561 -0.18705 0.00000 -0.31284 0.31284 34 2PY 0.18705 -0.18705 0.31284 0.31284 0.00000 35 2PZ -0.18705 0.03561 0.31284 0.00000 0.31284 36 3S -0.38481 0.38481 0.00000 0.00000 0.00000 37 3PX 0.13532 -0.18541 0.00000 -0.36045 0.36045 38 3PY 0.18541 -0.18541 0.36045 0.36045 0.00000 39 3PZ -0.18541 0.13532 0.36045 0.00000 0.36045 40 4XX 0.12607 -0.03516 0.00000 -0.02434 0.02434 41 4YY 0.03516 -0.03516 0.02434 0.02434 0.00000 42 4ZZ 0.03516 -0.12607 -0.02434 0.00000 -0.02434 43 4XY 0.25889 -0.11973 -0.40204 0.00000 -0.40204 44 4XZ -0.25889 0.25889 -0.40204 -0.40204 0.00000 45 4YZ -0.11973 0.25889 0.00000 0.40204 -0.40204 46 6 H 1S 0.12651 -0.12651 -0.35491 -0.35491 0.00000 47 2S 0.18779 -0.18779 -0.34225 -0.34225 0.00000 48 3PX 0.19967 -0.14873 -0.29869 -0.28614 -0.01817 49 3PY -0.14966 0.14966 0.29131 0.29131 0.00000 50 3PZ -0.14873 0.19967 0.28614 0.29869 -0.01817 51 7 H 1S 0.12651 -0.21858 0.35491 0.00000 0.35491 52 2S 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0.00000 0.02434 73 4XY -0.25889 -0.11973 0.40204 0.00000 -0.40204 74 4XZ 0.25889 0.25889 0.40204 -0.40204 0.00000 75 4YZ -0.11973 -0.25889 0.00000 -0.40204 0.40204 76 10 H 1S 0.21858 0.12651 0.00000 -0.35491 0.35491 77 2S 0.30818 0.18779 0.00000 -0.34225 0.34225 78 3PX -0.31475 -0.14966 0.00000 0.29131 -0.29131 79 3PY -0.26906 -0.14873 0.01817 0.28614 -0.29869 80 3PZ 0.26906 0.19967 0.01817 -0.29869 0.28614 81 11 H 1S 0.12651 0.12651 -0.35491 0.35491 0.00000 82 2S 0.18779 0.18779 -0.34225 0.34225 0.00000 83 3PX 0.19967 0.14873 -0.29869 0.28614 0.01817 84 3PY 0.14966 0.14966 -0.29131 0.29131 0.00000 85 3PZ 0.14873 0.19967 -0.28614 0.29869 -0.01817 86 12 H 1S 0.12651 0.21858 0.35491 0.00000 -0.35491 87 2S 0.18779 0.30818 0.34225 0.00000 -0.34225 88 3PX 0.19967 0.26906 0.29869 -0.01817 -0.28614 89 3PY -0.14873 -0.26906 -0.28614 -0.01817 0.29869 90 3PZ -0.14966 -0.31475 -0.29131 0.00000 0.29131 91 13 C 1S -0.05673 0.05673 0.00000 0.00000 0.00000 92 2S 0.44391 -0.44391 0.00000 0.00000 0.00000 93 2PX 0.03561 -0.18705 0.00000 -0.31284 -0.31284 94 2PY -0.18705 0.18705 -0.31284 -0.31284 0.00000 95 2PZ -0.18705 0.03561 0.31284 0.00000 -0.31284 96 3S 0.38481 -0.38481 0.00000 0.00000 0.00000 97 3PX 0.13532 -0.18541 0.00000 -0.36045 -0.36045 98 3PY -0.18541 0.18541 -0.36045 -0.36045 0.00000 99 3PZ -0.18541 0.13532 0.36045 0.00000 -0.36045 100 4XX -0.12607 0.03516 0.00000 0.02434 0.02434 101 4YY -0.03516 0.03516 -0.02434 -0.02434 0.00000 102 4ZZ -0.03516 0.12607 0.02434 0.00000 -0.02434 103 4XY 0.25889 -0.11973 -0.40204 0.00000 0.40204 104 4XZ 0.25889 -0.25889 0.40204 0.40204 0.00000 105 4YZ -0.11973 0.25889 0.00000 0.40204 0.40204 106 14 H 1S -0.12651 0.21858 -0.35491 0.00000 0.35491 107 2S -0.18779 0.30818 -0.34225 0.00000 0.34225 108 3PX 0.19967 -0.26906 0.29869 0.01817 -0.28614 109 3PY -0.14873 0.26906 -0.28614 0.01817 0.29869 110 3PZ 0.14966 -0.31475 0.29131 0.00000 -0.29131 111 15 H 1S -0.21858 0.12651 0.00000 -0.35491 -0.35491 112 2S -0.30818 0.18779 0.00000 -0.34225 -0.34225 113 3PX -0.31475 0.14966 0.00000 -0.29131 -0.29131 114 3PY -0.26906 0.14873 0.01817 -0.28614 -0.29869 115 3PZ -0.26906 0.19967 -0.01817 -0.29869 -0.28614 116 16 H 1S -0.12651 0.12651 0.35491 0.35491 0.00000 117 2S -0.18779 0.18779 0.34225 0.34225 0.00000 118 3PX 0.19967 -0.14873 -0.29869 -0.28614 0.01817 119 3PY 0.14966 -0.14966 -0.29131 -0.29131 0.00000 120 3PZ -0.14873 0.19967 0.28614 0.29869 0.01817 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.12558 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.12558 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.35943 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.35943 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 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0.36253 0.06552 -0.38537 57 2S 0.14619 -0.14619 0.22210 0.05627 -0.33097 58 3PX -0.19118 0.19118 -0.26638 -0.05791 0.34061 59 3PY 0.20942 -0.22311 0.27545 0.04697 -0.31682 60 3PZ -0.22311 0.20942 -0.27545 -0.06037 0.31454 61 9 C 1S 0.01843 -0.01843 0.01843 0.00000 0.00000 62 2S 0.00378 -0.00378 0.00378 0.00000 0.00000 63 2PX 0.10549 -0.10549 -0.41000 -0.05775 0.33966 64 2PY -0.10549 -0.41000 -0.10549 -0.32303 0.11982 65 2PZ -0.41000 -0.10549 0.10549 -0.26528 -0.21984 66 3S -0.30681 0.30681 -0.30681 0.00000 0.00000 67 3PX 0.00262 -0.00262 -0.33719 -0.04542 0.26714 68 3PY -0.00262 -0.33719 -0.00262 -0.25406 0.09424 69 3PZ -0.33719 -0.00262 0.00262 -0.20864 -0.17290 70 4XX 0.06847 -0.06847 0.04314 0.00670 -0.03942 71 4YY 0.06847 -0.04314 0.06847 -0.03749 0.01391 72 4ZZ 0.04314 -0.06847 0.06847 0.03079 0.02552 73 4XY 0.55095 0.14481 -0.14481 0.40001 0.33149 74 4XZ 0.14481 0.55095 0.14481 0.48709 -0.18068 75 4YZ -0.14481 0.14481 0.55095 0.08708 -0.51217 76 10 H 1S -0.22529 0.22529 0.36253 0.06552 -0.38537 77 2S -0.14619 0.14619 0.22210 0.05627 -0.33097 78 3PX 0.19118 -0.19118 -0.26638 -0.05791 0.34061 79 3PY 0.20942 -0.22311 -0.27545 -0.04697 0.31682 80 3PZ -0.22311 0.20942 0.27545 0.06037 -0.31454 81 11 H 1S -0.22529 -0.36253 -0.22529 -0.36650 0.13595 82 2S -0.14619 -0.22210 -0.14619 -0.31477 0.11676 83 3PX -0.20942 -0.27545 -0.22311 -0.30259 0.10498 84 3PY -0.19118 -0.26638 -0.19118 -0.32393 0.12016 85 3PZ -0.22311 -0.27545 -0.20942 -0.29786 0.11774 86 12 H 1S 0.36253 0.22529 -0.22529 0.30098 0.24943 87 2S 0.22210 0.14619 -0.14619 0.25850 0.21422 88 3PX 0.27545 0.20942 -0.22311 0.25089 0.19908 89 3PY -0.27545 -0.22311 0.20942 -0.24221 -0.20956 90 3PZ -0.26638 -0.19118 0.19118 -0.26602 -0.22046 91 13 C 1S 0.01843 0.01843 -0.01843 0.00000 0.00000 92 2S 0.00378 0.00378 -0.00378 0.00000 0.00000 93 2PX -0.10549 -0.10549 -0.41000 0.05775 -0.33966 94 2PY 0.10549 -0.41000 -0.10549 0.32303 -0.11982 95 2PZ -0.41000 0.10549 -0.10549 -0.26528 -0.21984 96 3S -0.30681 -0.30681 0.30681 0.00000 0.00000 97 3PX -0.00262 -0.00262 -0.33719 0.04542 -0.26714 98 3PY 0.00262 -0.33719 -0.00262 0.25406 -0.09424 99 3PZ -0.33719 0.00262 -0.00262 -0.20864 -0.17290 100 4XX 0.06847 0.06847 -0.04314 0.00670 -0.03942 101 4YY 0.06847 0.04314 -0.06847 -0.03749 0.01391 102 4ZZ 0.04314 0.06847 -0.06847 0.03079 0.02552 103 4XY 0.55095 -0.14481 0.14481 0.40001 0.33149 104 4XZ -0.14481 0.55095 0.14481 -0.48709 0.18068 105 4YZ 0.14481 0.14481 0.55095 -0.08708 0.51217 106 14 H 1S 0.36253 -0.22529 0.22529 0.30098 0.24943 107 2S 0.22210 -0.14619 0.14619 0.25850 0.21422 108 3PX -0.27545 0.20942 -0.22311 -0.25089 -0.19908 109 3PY 0.27545 -0.22311 0.20942 0.24221 0.20956 110 3PZ -0.26638 0.19118 -0.19118 -0.26602 -0.22046 111 15 H 1S -0.22529 -0.22529 -0.36253 0.06552 -0.38537 112 2S -0.14619 -0.14619 -0.22210 0.05627 -0.33097 113 3PX -0.19118 -0.19118 -0.26638 0.05791 -0.34061 114 3PY -0.20942 -0.22311 -0.27545 0.04697 -0.31682 115 3PZ -0.22311 -0.20942 -0.27545 0.06037 -0.31454 116 16 H 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4XZ 0.01189 0.00594 0.00594 0.00000 15 4YZ 0.01189 0.00594 0.00594 0.00000 16 2 H 1S 0.52576 0.26288 0.26288 0.00000 17 2S 0.28073 0.14036 0.14036 0.00000 18 3PX 0.00421 0.00210 0.00210 0.00000 19 3PY 0.00345 0.00173 0.00173 0.00000 20 3PZ 0.00421 0.00210 0.00210 0.00000 21 3 H 1S 0.52576 0.26288 0.26288 0.00000 22 2S 0.28073 0.14036 0.14036 0.00000 23 3PX 0.00345 0.00173 0.00173 0.00000 24 3PY 0.00421 0.00210 0.00210 0.00000 25 3PZ 0.00421 0.00210 0.00210 0.00000 26 4 H 1S 0.52576 0.26288 0.26288 0.00000 27 2S 0.28073 0.14036 0.14036 0.00000 28 3PX 0.00421 0.00210 0.00210 0.00000 29 3PY 0.00421 0.00210 0.00210 0.00000 30 3PZ 0.00345 0.00173 0.00173 0.00000 31 5 C 1S 1.99207 0.99604 0.99604 0.00000 32 2S 0.69482 0.34741 0.34741 0.00000 33 2PX 0.69694 0.34847 0.34847 0.00000 34 2PY 0.69694 0.34847 0.34847 0.00000 35 2PZ 0.69694 0.34847 0.34847 0.00000 36 3S 0.60777 0.30389 0.30389 0.00000 37 3PX 0.27019 0.13509 0.13509 0.00000 38 3PY 0.27019 0.13509 0.13509 0.00000 39 3PZ 0.27019 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0.34847 0.00000 65 2PZ 0.69694 0.34847 0.34847 0.00000 66 3S 0.60777 0.30389 0.30389 0.00000 67 3PX 0.27019 0.13509 0.13509 0.00000 68 3PY 0.27019 0.13509 0.13509 0.00000 69 3PZ 0.27019 0.13509 0.13509 0.00000 70 4XX -0.01203 -0.00601 -0.00601 0.00000 71 4YY -0.01203 -0.00601 -0.00601 0.00000 72 4ZZ -0.01203 -0.00601 -0.00601 0.00000 73 4XY 0.01189 0.00594 0.00594 0.00000 74 4XZ 0.01189 0.00594 0.00594 0.00000 75 4YZ 0.01189 0.00594 0.00594 0.00000 76 10 H 1S 0.52576 0.26288 0.26288 0.00000 77 2S 0.28073 0.14036 0.14036 0.00000 78 3PX 0.00345 0.00173 0.00173 0.00000 79 3PY 0.00421 0.00210 0.00210 0.00000 80 3PZ 0.00421 0.00210 0.00210 0.00000 81 11 H 1S 0.52576 0.26288 0.26288 0.00000 82 2S 0.28073 0.14036 0.14036 0.00000 83 3PX 0.00421 0.00210 0.00210 0.00000 84 3PY 0.00345 0.00173 0.00173 0.00000 85 3PZ 0.00421 0.00210 0.00210 0.00000 86 12 H 1S 0.52576 0.26288 0.26288 0.00000 87 2S 0.28073 0.14036 0.14036 0.00000 88 3PX 0.00421 0.00210 0.00210 0.00000 89 3PY 0.00421 0.00210 0.00210 0.00000 90 3PZ 0.00345 0.00173 0.00173 0.00000 91 13 C 1S 1.99207 0.99604 0.99604 0.00000 92 2S 0.69482 0.34741 0.34741 0.00000 93 2PX 0.69694 0.34847 0.34847 0.00000 94 2PY 0.69694 0.34847 0.34847 0.00000 95 2PZ 0.69694 0.34847 0.34847 0.00000 96 3S 0.60777 0.30389 0.30389 0.00000 97 3PX 0.27019 0.13509 0.13509 0.00000 98 3PY 0.27019 0.13509 0.13509 0.00000 99 3PZ 0.27019 0.13509 0.13509 0.00000 100 4XX -0.01203 -0.00601 -0.00601 0.00000 101 4YY -0.01203 -0.00601 -0.00601 0.00000 102 4ZZ -0.01203 -0.00601 -0.00601 0.00000 103 4XY 0.01189 0.00594 0.00594 0.00000 104 4XZ 0.01189 0.00594 0.00594 0.00000 105 4YZ 0.01189 0.00594 0.00594 0.00000 106 14 H 1S 0.52576 0.26288 0.26288 0.00000 107 2S 0.28073 0.14036 0.14036 0.00000 108 3PX 0.00421 0.00210 0.00210 0.00000 109 3PY 0.00421 0.00210 0.00210 0.00000 110 3PZ 0.00345 0.00173 0.00173 0.00000 111 15 H 1S 0.52576 0.26288 0.26288 0.00000 112 2S 0.28073 0.14036 0.14036 0.00000 113 3PX 0.00345 0.00173 0.00173 0.00000 114 3PY 0.00421 0.00210 0.00210 0.00000 115 3PZ 0.00421 0.00210 0.00210 0.00000 116 16 H 1S 0.52576 0.26288 0.26288 0.00000 117 2S 0.28073 0.14036 0.14036 0.00000 118 3PX 0.00421 0.00210 0.00210 0.00000 119 3PY 0.00345 0.00173 0.00173 0.00000 120 3PZ 0.00421 0.00210 0.00210 0.00000 121 17 N 1S 1.99176 0.99588 0.99588 0.00000 122 2S 0.77960 0.38980 0.38980 0.00000 123 2PX 0.82470 0.41235 0.41235 0.00000 124 2PY 0.82470 0.41235 0.41235 0.00000 125 2PZ 0.82470 0.41235 0.41235 0.00000 126 3S 0.88666 0.44333 0.44333 0.00000 127 3PX 0.41437 0.20719 0.20719 0.00000 128 3PY 0.41437 0.20719 0.20719 0.00000 129 3PZ 0.41437 0.20719 0.20719 0.00000 130 4XX -0.00508 -0.00254 -0.00254 0.00000 131 4YY -0.00508 -0.00254 -0.00254 0.00000 132 4ZZ -0.00508 -0.00254 -0.00254 0.00000 133 4XY 0.01243 0.00622 0.00622 0.00000 134 4XZ 0.01243 0.00622 0.00622 0.00000 135 4YZ 0.01243 0.00622 0.00622 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928684 0.390117 0.390117 0.390117 -0.045902 -0.002990 2 H 0.390117 0.499870 -0.023036 -0.023036 -0.002990 -0.000389 3 H 0.390117 -0.023036 0.499870 -0.023036 -0.002990 0.003156 4 H 0.390117 -0.023036 -0.023036 0.499870 0.003862 0.000011 5 C -0.045902 -0.002990 -0.002990 0.003862 4.928684 0.390117 6 H -0.002990 -0.000389 0.003156 0.000011 0.390117 0.499870 7 H 0.003862 0.000011 0.000011 -0.000192 0.390117 -0.023036 8 H -0.002990 0.003156 -0.000389 0.000011 0.390117 -0.023036 9 C -0.045902 0.003862 -0.002990 -0.002990 -0.045902 -0.002990 10 H -0.002990 0.000011 -0.000389 0.003156 0.003862 0.000011 11 H 0.003862 -0.000192 0.000011 0.000011 -0.002990 -0.000389 12 H -0.002990 0.000011 0.003156 -0.000389 -0.002990 0.003156 13 C -0.045902 -0.002990 0.003862 -0.002990 -0.045902 0.003862 14 H -0.002990 0.003156 0.000011 -0.000389 -0.002990 0.000011 15 H 0.003862 0.000011 -0.000192 0.000011 -0.002990 0.000011 16 H -0.002990 -0.000389 0.000011 0.003156 0.003862 -0.000192 17 N 0.240667 -0.028835 -0.028835 -0.028835 0.240667 -0.028835 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045902 -0.002990 0.003862 -0.002990 2 H 0.000011 0.003156 0.003862 0.000011 -0.000192 0.000011 3 H 0.000011 -0.000389 -0.002990 -0.000389 0.000011 0.003156 4 H -0.000192 0.000011 -0.002990 0.003156 0.000011 -0.000389 5 C 0.390117 0.390117 -0.045902 0.003862 -0.002990 -0.002990 6 H -0.023036 -0.023036 -0.002990 0.000011 -0.000389 0.003156 7 H 0.499870 -0.023036 -0.002990 0.000011 0.003156 -0.000389 8 H -0.023036 0.499870 0.003862 -0.000192 0.000011 0.000011 9 C -0.002990 0.003862 4.928684 0.390117 0.390117 0.390117 10 H 0.000011 -0.000192 0.390117 0.499870 -0.023036 -0.023036 11 H 0.003156 0.000011 0.390117 -0.023036 0.499870 -0.023036 12 H -0.000389 0.000011 0.390117 -0.023036 -0.023036 0.499870 13 C -0.002990 -0.002990 -0.045902 -0.002990 -0.002990 0.003862 14 H -0.000389 0.003156 0.003862 0.000011 0.000011 -0.000192 15 H 0.003156 -0.000389 -0.002990 -0.000389 0.003156 0.000011 16 H 0.000011 0.000011 -0.002990 0.003156 -0.000389 0.000011 17 N -0.028835 -0.028835 0.240667 -0.028835 -0.028835 -0.028835 13 14 15 16 17 1 C -0.045902 -0.002990 0.003862 -0.002990 0.240667 2 H -0.002990 0.003156 0.000011 -0.000389 -0.028835 3 H 0.003862 0.000011 -0.000192 0.000011 -0.028835 4 H -0.002990 -0.000389 0.000011 0.003156 -0.028835 5 C -0.045902 -0.002990 -0.002990 0.003862 0.240667 6 H 0.003862 0.000011 0.000011 -0.000192 -0.028835 7 H -0.002990 -0.000389 0.003156 0.000011 -0.028835 8 H -0.002990 0.003156 -0.000389 0.000011 -0.028835 9 C -0.045902 0.003862 -0.002990 -0.002990 0.240667 10 H -0.002990 0.000011 -0.000389 0.003156 -0.028835 11 H -0.002990 0.000011 0.003156 -0.000389 -0.028835 12 H 0.003862 -0.000192 0.000011 0.000011 -0.028835 13 C 4.928684 0.390117 0.390117 0.390117 0.240667 14 H 0.390117 0.499870 -0.023036 -0.023036 -0.028835 15 H 0.390117 -0.023036 0.499870 -0.023036 -0.028835 16 H 0.390117 -0.023036 -0.023036 0.499870 -0.028835 17 N 0.240667 -0.028835 -0.028835 -0.028835 6.780638 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 -0.195643 0.000000 2 H 0.181655 0.000000 3 H 0.181655 0.000000 4 H 0.181655 0.000000 5 C -0.195643 0.000000 6 H 0.181655 0.000000 7 H 0.181655 0.000000 8 H 0.181655 0.000000 9 C -0.195643 0.000000 10 H 0.181655 0.000000 11 H 0.181655 0.000000 12 H 0.181655 0.000000 13 C -0.195643 0.000000 14 H 0.181655 0.000000 15 H 0.181655 0.000000 16 H 0.181655 0.000000 17 N -0.397292 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 0.349323 0.000000 5 C 0.349323 0.000000 9 C 0.349323 0.000000 13 C 0.349323 0.000000 17 N -0.397292 0.000000 APT charges: 1 1 C 0.190529 2 H 0.049956 3 H 0.049956 4 H 0.049956 5 C 0.190529 6 H 0.049956 7 H 0.049956 8 H 0.049956 9 C 0.190529 10 H 0.049956 11 H 0.049956 12 H 0.049956 13 C 0.190529 14 H 0.049956 15 H 0.049956 16 H 0.049956 17 N -0.361593 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340398 5 C 0.340398 9 C 0.340398 13 C 0.340398 17 N -0.361593 Electronic spatial extent (au): = 447.1198 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= -25.8373 YY= -25.8373 ZZ= -25.8373 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.9866 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0892 YYYY= -181.0892 ZZZZ= -181.0892 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9811 XXZZ= -53.9811 YYZZ= -53.9811 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130901320471D+02 E-N=-9.116402634344D+02 KE= 2.120115077669D+02 Symmetry A KE= 8.621745822538D+01 Symmetry B1 KE= 4.193134984716D+01 Symmetry B2 KE= 4.193134984716D+01 Symmetry B3 KE= 4.193134984716D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648808 21.960533 2 (T2)--O -10.414360 15.884880 3 (T2)--O -10.414360 15.884880 4 (T2)--O -10.414360 15.884880 5 (A1)--O -10.414342 15.880950 6 (A1)--O -1.196465 1.779443 7 (T2)--O -0.925559 1.425084 8 (T2)--O -0.925559 1.425084 9 (T2)--O -0.925559 1.425084 10 (A1)--O -0.807464 1.477453 11 (T2)--O -0.698972 1.209796 12 (T2)--O -0.698972 1.209796 13 (T2)--O -0.698972 1.209796 14 (E)--O -0.622468 1.005175 15 (E)--O -0.622468 1.005175 16 (T1)--O -0.580337 1.123503 17 (T1)--O -0.580337 1.123503 18 (T1)--O -0.580337 1.123503 19 (T2)--O -0.579342 1.322412 20 (T2)--O -0.579342 1.322412 21 (T2)--O -0.579342 1.322412 22 (A1)--V -0.133049 1.097717 23 (A1)--V -0.068628 1.893860 24 (T2)--V -0.066623 1.237122 25 (T2)--V -0.066623 1.237122 26 (T2)--V -0.066623 1.237122 27 (T2)--V -0.026322 1.422637 28 (T2)--V -0.026322 1.422637 29 (T2)--V -0.026322 1.422637 30 (E)--V -0.011639 0.925515 31 (E)--V -0.011639 0.925515 32 (T2)--V -0.004266 1.250847 33 (T2)--V -0.004266 1.250847 34 (T2)--V -0.004266 1.250847 35 (T1)--V 0.038867 1.082447 36 (T1)--V 0.038867 1.082447 37 (T1)--V 0.038867 1.082447 38 (T2)--V 0.291602 1.860674 39 (T2)--V 0.291602 1.860674 40 (T2)--V 0.291602 1.860674 41 (E)--V 0.296757 1.612327 42 (E)--V 0.296757 1.612327 43 (A1)--V 0.371277 2.562349 44 (T2)--V 0.448420 1.799537 45 (T2)--V 0.448420 1.799537 46 (T2)--V 0.448420 1.799537 47 (T2)--V 0.548200 2.690453 48 (T2)--V 0.548200 2.690453 49 (T2)--V 0.548200 2.690453 50 (T1)--V 0.624803 2.184763 51 (T1)--V 0.624803 2.184763 52 (T1)--V 0.624803 2.184763 53 (T1)--V 0.678518 2.038778 54 (T1)--V 0.678518 2.038778 55 (T1)--V 0.678518 2.038778 56 (A1)--V 0.679620 2.464879 57 (A1)--V 0.729959 2.008765 58 (T2)--V 0.731147 2.542631 59 (T2)--V 0.731147 2.542631 60 (T2)--V 0.731147 2.542631 61 (E)--V 0.738226 2.409589 62 (E)--V 0.738226 2.409589 63 (T2)--V 0.779146 2.515019 64 (T2)--V 0.779146 2.515019 65 (T2)--V 0.779146 2.515019 66 (E)--V 1.035899 2.366874 67 (E)--V 1.035899 2.366874 68 (T2)--V 1.274946 2.475852 69 (T2)--V 1.274946 2.475852 70 (T2)--V 1.274946 2.475852 71 (T1)--V 1.302859 2.559931 72 (T1)--V 1.302859 2.559931 73 (T1)--V 1.302859 2.559931 74 (A1)--V 1.588137 3.270517 75 (T2)--V 1.618796 3.118189 76 (T2)--V 1.618796 3.118189 77 (T2)--V 1.618796 3.118189 78 (E)--V 1.638994 2.948478 79 (E)--V 1.638994 2.948478 80 (T2)--V 1.692697 3.372744 81 (T2)--V 1.692697 3.372744 82 (T2)--V 1.692697 3.372744 83 (T1)--V 1.822263 2.892491 84 (T1)--V 1.822263 2.892491 85 (T1)--V 1.822263 2.892491 86 (A2)--V 1.836601 2.834256 87 (T2)--V 1.868529 3.234737 88 (T2)--V 1.868529 3.234737 89 (T2)--V 1.868529 3.234737 90 (A1)--V 1.905972 3.698741 91 (T1)--V 1.913199 3.202530 92 (T1)--V 1.913199 3.202530 93 (T1)--V 1.913199 3.202530 94 (E)--V 1.923627 3.138777 95 (E)--V 1.923627 3.138777 96 (T2)--V 2.104953 3.465564 97 (T2)--V 2.104953 3.465564 98 (T2)--V 2.104953 3.465564 99 (T1)--V 2.218191 3.347299 100 (T1)--V 2.218191 3.347299 101 (T1)--V 2.218191 3.347299 102 (E)--V 2.407176 3.679633 103 (E)--V 2.407176 3.679633 104 (T2)--V 2.441411 3.628014 105 (T2)--V 2.441411 3.628014 106 (T2)--V 2.441411 3.628014 107 (A1)--V 2.472393 3.568716 108 (T2)--V 2.478401 3.769020 109 (T2)--V 2.478401 3.769020 110 (T2)--V 2.478401 3.769020 111 (T1)--V 2.664063 3.788430 112 (T1)--V 2.664063 3.788430 113 (T1)--V 2.664063 3.788430 114 (E)--V 2.712641 4.020597 115 (E)--V 2.712641 4.020597 116 (T2)--V 2.752745 4.201819 117 (T2)--V 2.752745 4.201819 118 (T2)--V 2.752745 4.201819 119 (A1)--V 2.959787 4.909459 120 (T2)--V 3.037562 4.951302 121 (T2)--V 3.037562 4.951302 122 (T2)--V 3.037562 4.951302 123 (T1)--V 3.205224 5.056560 124 (T1)--V 3.205224 5.056560 125 (T1)--V 3.205224 5.056560 126 (T2)--V 3.233226 5.099007 127 (T2)--V 3.233226 5.099007 128 (T2)--V 3.233226 5.099007 129 (E)--V 3.324501 5.147114 130 (E)--V 3.324501 5.147114 131 (A1)--V 3.963141 10.541362 132 (A1)--V 4.311290 10.095428 133 (T2)--V 4.331718 10.115430 134 (T2)--V 4.331718 10.115430 135 (T2)--V 4.331718 10.115430 Orbital energies and kinetic energies (beta): 1 2 1 (A1)--O -14.648808 21.960533 2 (T2)--O -10.414360 15.884880 3 (T2)--O -10.414360 15.884880 4 (T2)--O -10.414360 15.884880 5 (A1)--O -10.414342 15.880950 6 (A1)--O -1.196465 1.779443 7 (T2)--O -0.925559 1.425084 8 (T2)--O -0.925559 1.425084 9 (T2)--O -0.925559 1.425084 10 (A1)--O -0.807464 1.477453 11 (T2)--O -0.698972 1.209796 12 (T2)--O -0.698972 1.209796 13 (T2)--O -0.698972 1.209796 14 (E)--O -0.622468 1.005175 15 (E)--O -0.622468 1.005175 16 (T1)--O -0.580337 1.123503 17 (T1)--O -0.580337 1.123503 18 (T1)--O -0.580337 1.123503 19 (T2)--O -0.579342 1.322412 20 (T2)--O -0.579342 1.322412 21 (T2)--O -0.579342 1.322412 22 (A1)--V -0.133049 1.097717 23 (A1)--V -0.068628 1.893860 24 (T2)--V -0.066623 1.237122 25 (T2)--V -0.066623 1.237122 26 (T2)--V -0.066623 1.237122 27 (T2)--V -0.026322 1.422637 28 (T2)--V -0.026322 1.422637 29 (T2)--V -0.026322 1.422637 30 (E)--V -0.011639 0.925515 31 (E)--V -0.011639 0.925515 32 (T2)--V -0.004266 1.250847 33 (T2)--V -0.004266 1.250847 34 (T2)--V -0.004266 1.250847 35 (T1)--V 0.038867 1.082447 36 (T1)--V 0.038867 1.082447 37 (T1)--V 0.038867 1.082447 38 (T2)--V 0.291602 1.860674 39 (T2)--V 0.291602 1.860674 40 (T2)--V 0.291602 1.860674 41 (E)--V 0.296757 1.612327 42 (E)--V 0.296757 1.612327 43 (A1)--V 0.371277 2.562349 44 (T2)--V 0.448420 1.799537 45 (T2)--V 0.448420 1.799537 46 (T2)--V 0.448420 1.799537 47 (T2)--V 0.548200 2.690453 48 (T2)--V 0.548200 2.690453 49 (T2)--V 0.548200 2.690453 50 (T1)--V 0.624803 2.184763 51 (T1)--V 0.624803 2.184763 52 (T1)--V 0.624803 2.184763 53 (T1)--V 0.678518 2.038778 54 (T1)--V 0.678518 2.038778 55 (T1)--V 0.678518 2.038778 56 (A1)--V 0.679620 2.464879 57 (A1)--V 0.729959 2.008765 58 (T2)--V 0.731147 2.542631 59 (T2)--V 0.731147 2.542631 60 (T2)--V 0.731147 2.542631 61 (E)--V 0.738226 2.409589 62 (E)--V 0.738226 2.409589 63 (T2)--V 0.779146 2.515019 64 (T2)--V 0.779146 2.515019 65 (T2)--V 0.779146 2.515019 66 (E)--V 1.035899 2.366874 67 (E)--V 1.035899 2.366874 68 (T2)--V 1.274946 2.475852 69 (T2)--V 1.274946 2.475852 70 (T2)--V 1.274946 2.475852 71 (T1)--V 1.302859 2.559931 72 (T1)--V 1.302859 2.559931 73 (T1)--V 1.302859 2.559931 74 (A1)--V 1.588137 3.270517 75 (T2)--V 1.618796 3.118189 76 (T2)--V 1.618796 3.118189 77 (T2)--V 1.618796 3.118189 78 (E)--V 1.638994 2.948478 79 (E)--V 1.638994 2.948478 80 (T2)--V 1.692697 3.372744 81 (T2)--V 1.692697 3.372744 82 (T2)--V 1.692697 3.372744 83 (T1)--V 1.822263 2.892491 84 (T1)--V 1.822263 2.892491 85 (T1)--V 1.822263 2.892491 86 (A2)--V 1.836601 2.834256 87 (T2)--V 1.868529 3.234737 88 (T2)--V 1.868529 3.234737 89 (T2)--V 1.868529 3.234737 90 (A1)--V 1.905972 3.698741 91 (T1)--V 1.913199 3.202530 92 (T1)--V 1.913199 3.202530 93 (T1)--V 1.913199 3.202530 94 (E)--V 1.923627 3.138777 95 (E)--V 1.923627 3.138777 96 (T2)--V 2.104953 3.465564 97 (T2)--V 2.104953 3.465564 98 (T2)--V 2.104953 3.465564 99 (T1)--V 2.218191 3.347299 100 (T1)--V 2.218191 3.347299 101 (T1)--V 2.218191 3.347299 102 (E)--V 2.407176 3.679633 103 (E)--V 2.407176 3.679633 104 (T2)--V 2.441411 3.628014 105 (T2)--V 2.441411 3.628014 106 (T2)--V 2.441411 3.628014 107 (A1)--V 2.472393 3.568716 108 (T2)--V 2.478401 3.769020 109 (T2)--V 2.478401 3.769020 110 (T2)--V 2.478401 3.769020 111 (T1)--V 2.664063 3.788430 112 (T1)--V 2.664063 3.788430 113 (T1)--V 2.664063 3.788430 114 (E)--V 2.712641 4.020597 115 (E)--V 2.712641 4.020597 116 (T2)--V 2.752745 4.201819 117 (T2)--V 2.752745 4.201819 118 (T2)--V 2.752745 4.201819 119 (A1)--V 2.959787 4.909459 120 (T2)--V 3.037562 4.951302 121 (T2)--V 3.037562 4.951302 122 (T2)--V 3.037562 4.951302 123 (T1)--V 3.205224 5.056560 124 (T1)--V 3.205224 5.056560 125 (T1)--V 3.205224 5.056560 126 (T2)--V 3.233226 5.099007 127 (T2)--V 3.233226 5.099007 128 (T2)--V 3.233226 5.099007 129 (E)--V 3.324501 5.147114 130 (E)--V 3.324501 5.147114 131 (A1)--V 3.963141 10.541362 132 (A1)--V 4.311290 10.095428 133 (T2)--V 4.331718 10.115430 134 (T2)--V 4.331718 10.115430 135 (T2)--V 4.331718 10.115430 Total kinetic energy from orbitals= 2.120115077669D+02 Exact polarizability: 47.616 0.000 47.616 0.000 0.000 47.616 Approx polarizability: 63.540 0.000 63.540 0.000 0.000 63.540 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 mo nbo 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) 1.11811 6 C 1 px Ryd( 3p) 0.00313 7 C 1 py Val( 2p) 1.11811 8 C 1 py Ryd( 3p) 0.00313 9 C 1 pz Val( 2p) 1.11811 10 C 1 pz Ryd( 3p) 0.00313 11 C 1 dxy Ryd( 3d) 0.00114 12 C 1 dxz Ryd( 3d) 0.00114 13 C 1 dyz Ryd( 3d) 0.00114 14 C 1 dx2y2 Ryd( 3d) 0.00017 15 C 1 dz2 Ryd( 3d) 0.00017 16 H 2 S Val( 1S) 0.72992 17 H 2 S Ryd( 2S) 0.00050 18 H 2 px Ryd( 2p) 0.00019 19 H 2 py Ryd( 2p) 0.00012 20 H 2 pz Ryd( 2p) 0.00019 21 H 3 S Val( 1S) 0.72992 22 H 3 S Ryd( 2S) 0.00050 23 H 3 px Ryd( 2p) 0.00012 24 H 3 py Ryd( 2p) 0.00019 25 H 3 pz Ryd( 2p) 0.00019 26 H 4 S Val( 1S) 0.72992 27 H 4 S Ryd( 2S) 0.00050 28 H 4 px Ryd( 2p) 0.00019 29 H 4 py Ryd( 2p) 0.00019 30 H 4 pz Ryd( 2p) 0.00012 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) 1.11811 36 C 5 px Ryd( 3p) 0.00313 37 C 5 py Val( 2p) 1.11811 38 C 5 py Ryd( 3p) 0.00313 39 C 5 pz Val( 2p) 1.11811 40 C 5 pz Ryd( 3p) 0.00313 41 C 5 dxy Ryd( 3d) 0.00114 42 C 5 dxz Ryd( 3d) 0.00114 43 C 5 dyz Ryd( 3d) 0.00114 44 C 5 dx2y2 Ryd( 3d) 0.00017 45 C 5 dz2 Ryd( 3d) 0.00017 46 H 6 S Val( 1S) 0.72992 47 H 6 S Ryd( 2S) 0.00050 48 H 6 px Ryd( 2p) 0.00019 49 H 6 py Ryd( 2p) 0.00012 50 H 6 pz Ryd( 2p) 0.00019 51 H 7 S Val( 1S) 0.72992 52 H 7 S Ryd( 2S) 0.00050 53 H 7 px Ryd( 2p) 0.00019 54 H 7 py Ryd( 2p) 0.00019 55 H 7 pz Ryd( 2p) 0.00012 56 H 8 S Val( 1S) 0.72992 57 H 8 S Ryd( 2S) 0.00050 58 H 8 px Ryd( 2p) 0.00012 59 H 8 py Ryd( 2p) 0.00019 60 H 8 pz Ryd( 2p) 0.00019 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) 1.11811 66 C 9 px Ryd( 3p) 0.00313 67 C 9 py Val( 2p) 1.11811 68 C 9 py Ryd( 3p) 0.00313 69 C 9 pz Val( 2p) 1.11811 70 C 9 pz Ryd( 3p) 0.00313 71 C 9 dxy Ryd( 3d) 0.00114 72 C 9 dxz Ryd( 3d) 0.00114 73 C 9 dyz Ryd( 3d) 0.00114 74 C 9 dx2y2 Ryd( 3d) 0.00017 75 C 9 dz2 Ryd( 3d) 0.00017 76 H 10 S Val( 1S) 0.72992 77 H 10 S Ryd( 2S) 0.00050 78 H 10 px Ryd( 2p) 0.00012 79 H 10 py Ryd( 2p) 0.00019 80 H 10 pz Ryd( 2p) 0.00019 81 H 11 S Val( 1S) 0.72992 82 H 11 S Ryd( 2S) 0.00050 83 H 11 px Ryd( 2p) 0.00019 84 H 11 py Ryd( 2p) 0.00012 85 H 11 pz Ryd( 2p) 0.00019 86 H 12 S Val( 1S) 0.72992 87 H 12 S Ryd( 2S) 0.00050 88 H 12 px Ryd( 2p) 0.00019 89 H 12 py Ryd( 2p) 0.00019 90 H 12 pz Ryd( 2p) 0.00012 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) 1.11811 96 C 13 px Ryd( 3p) 0.00313 97 C 13 py Val( 2p) 1.11811 98 C 13 py Ryd( 3p) 0.00313 99 C 13 pz Val( 2p) 1.11811 100 C 13 pz Ryd( 3p) 0.00313 101 C 13 dxy Ryd( 3d) 0.00114 102 C 13 dxz Ryd( 3d) 0.00114 103 C 13 dyz Ryd( 3d) 0.00114 104 C 13 dx2y2 Ryd( 3d) 0.00017 105 C 13 dz2 Ryd( 3d) 0.00017 106 H 14 S Val( 1S) 0.72992 107 H 14 S Ryd( 2S) 0.00050 108 H 14 px Ryd( 2p) 0.00019 109 H 14 py Ryd( 2p) 0.00019 110 H 14 pz Ryd( 2p) 0.00012 111 H 15 S Val( 1S) 0.72992 112 H 15 S Ryd( 2S) 0.00050 113 H 15 px Ryd( 2p) 0.00012 114 H 15 py Ryd( 2p) 0.00019 115 H 15 pz Ryd( 2p) 0.00019 116 H 16 S Val( 1S) 0.72992 117 H 16 S Ryd( 2S) 0.00050 118 H 16 px Ryd( 2p) 0.00019 119 H 16 py Ryd( 2p) 0.00012 120 H 16 pz Ryd( 2p) 0.00019 121 N 17 S Cor( 1S) 1.99950 122 N 17 S Val( 2S) 1.25376 123 N 17 S Ryd( 3S) 0.00062 124 N 17 S Ryd( 4S) 0.00000 125 N 17 px Val( 2p) 1.34533 126 N 17 px Ryd( 3p) 0.00024 127 N 17 py Val( 2p) 1.34533 128 N 17 py Ryd( 3p) 0.00024 129 N 17 pz Val( 2p) 1.34533 130 N 17 pz Ryd( 3p) 0.00024 131 N 17 dxy Ryd( 3d) 0.00106 132 N 17 dxz Ryd( 3d) 0.00106 133 N 17 dyz Ryd( 3d) 0.00106 134 N 17 dx2y2 Ryd( 3d) 0.00070 135 N 17 dz2 Ryd( 3d) 0.00070 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48345 1.99947 4.46949 0.01449 6.48345 H 2 0.26908 0.00000 0.72992 0.00100 0.73092 H 3 0.26908 0.00000 0.72992 0.00100 0.73092 H 4 0.26908 0.00000 0.72992 0.00100 0.73092 C 5 -0.48345 1.99947 4.46949 0.01449 6.48345 H 6 0.26908 0.00000 0.72992 0.00100 0.73092 H 7 0.26908 0.00000 0.72992 0.00100 0.73092 H 8 0.26908 0.00000 0.72992 0.00100 0.73092 C 9 -0.48345 1.99947 4.46949 0.01449 6.48345 H 10 0.26908 0.00000 0.72992 0.00100 0.73092 H 11 0.26908 0.00000 0.72992 0.00100 0.73092 H 12 0.26908 0.00000 0.72992 0.00100 0.73092 C 13 -0.48345 1.99947 4.46949 0.01449 6.48345 H 14 0.26908 0.00000 0.72992 0.00100 0.73092 H 15 0.26908 0.00000 0.72992 0.00100 0.73092 H 16 0.26908 0.00000 0.72992 0.00100 0.73092 N 17 -0.29516 1.99950 5.28975 0.00591 7.29516 ======================================================================= * Total * 1.00000 9.99736 31.92672 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92672 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) *************************************************** ******* 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 -10.29167 2 C 1 S Val( 2S) 0.55758 -0.47639 3 C 1 S Ryd( 3S) 0.00066 1.10831 4 C 1 S Ryd( 4S) 0.00001 4.13169 5 C 1 px Val( 2p) 0.55905 -0.28837 6 C 1 px Ryd( 3p) 0.00157 0.48240 7 C 1 py Val( 2p) 0.55905 -0.28837 8 C 1 py Ryd( 3p) 0.00157 0.48240 9 C 1 pz Val( 2p) 0.55905 -0.28837 10 C 1 pz Ryd( 3p) 0.00157 0.48240 11 C 1 dxy Ryd( 3d) 0.00057 2.26505 12 C 1 dxz Ryd( 3d) 0.00057 2.26505 13 C 1 dyz Ryd( 3d) 0.00057 2.26505 14 C 1 dx2y2 Ryd( 3d) 0.00008 1.85423 15 C 1 dz2 Ryd( 3d) 0.00008 1.85423 16 H 2 S Val( 1S) 0.36496 -0.09192 17 H 2 S Ryd( 2S) 0.00025 0.47456 18 H 2 px Ryd( 2p) 0.00009 2.37458 19 H 2 py Ryd( 2p) 0.00006 2.35335 20 H 2 pz Ryd( 2p) 0.00009 2.37458 21 H 3 S Val( 1S) 0.36496 -0.09192 22 H 3 S Ryd( 2S) 0.00025 0.47456 23 H 3 px Ryd( 2p) 0.00006 2.35335 24 H 3 py Ryd( 2p) 0.00009 2.37458 25 H 3 pz Ryd( 2p) 0.00009 2.37458 26 H 4 S Val( 1S) 0.36496 -0.09192 27 H 4 S Ryd( 2S) 0.00025 0.47456 28 H 4 px Ryd( 2p) 0.00009 2.37458 29 H 4 py Ryd( 2p) 0.00009 2.37458 30 H 4 pz Ryd( 2p) 0.00006 2.35335 31 C 5 S Cor( 1S) 0.99973 -10.29167 32 C 5 S Val( 2S) 0.55758 -0.47639 33 C 5 S Ryd( 3S) 0.00066 1.10831 34 C 5 S Ryd( 4S) 0.00001 4.13169 35 C 5 px Val( 2p) 0.55905 -0.28837 36 C 5 px Ryd( 3p) 0.00157 0.48240 37 C 5 py Val( 2p) 0.55905 -0.28837 38 C 5 py Ryd( 3p) 0.00157 0.48240 39 C 5 pz Val( 2p) 0.55905 -0.28837 40 C 5 pz Ryd( 3p) 0.00157 0.48240 41 C 5 dxy Ryd( 3d) 0.00057 2.26505 42 C 5 dxz Ryd( 3d) 0.00057 2.26505 43 C 5 dyz Ryd( 3d) 0.00057 2.26505 44 C 5 dx2y2 Ryd( 3d) 0.00008 1.85423 45 C 5 dz2 Ryd( 3d) 0.00008 1.85423 46 H 6 S Val( 1S) 0.36496 -0.09192 47 H 6 S Ryd( 2S) 0.00025 0.47456 48 H 6 px Ryd( 2p) 0.00009 2.37458 49 H 6 py Ryd( 2p) 0.00006 2.35335 50 H 6 pz Ryd( 2p) 0.00009 2.37458 51 H 7 S Val( 1S) 0.36496 -0.09192 52 H 7 S Ryd( 2S) 0.00025 0.47456 53 H 7 px Ryd( 2p) 0.00009 2.37458 54 H 7 py Ryd( 2p) 0.00009 2.37458 55 H 7 pz Ryd( 2p) 0.00006 2.35335 56 H 8 S Val( 1S) 0.36496 -0.09192 57 H 8 S Ryd( 2S) 0.00025 0.47456 58 H 8 px Ryd( 2p) 0.00006 2.35335 59 H 8 py Ryd( 2p) 0.00009 2.37458 60 H 8 pz Ryd( 2p) 0.00009 2.37458 61 C 9 S Cor( 1S) 0.99973 -10.29167 62 C 9 S Val( 2S) 0.55758 -0.47639 63 C 9 S Ryd( 3S) 0.00066 1.10831 64 C 9 S Ryd( 4S) 0.00001 4.13169 65 C 9 px Val( 2p) 0.55905 -0.28837 66 C 9 px Ryd( 3p) 0.00157 0.48240 67 C 9 py Val( 2p) 0.55905 -0.28837 68 C 9 py Ryd( 3p) 0.00157 0.48240 69 C 9 pz Val( 2p) 0.55905 -0.28837 70 C 9 pz Ryd( 3p) 0.00157 0.48240 71 C 9 dxy Ryd( 3d) 0.00057 2.26505 72 C 9 dxz Ryd( 3d) 0.00057 2.26505 73 C 9 dyz Ryd( 3d) 0.00057 2.26505 74 C 9 dx2y2 Ryd( 3d) 0.00008 1.85423 75 C 9 dz2 Ryd( 3d) 0.00008 1.85423 76 H 10 S Val( 1S) 0.36496 -0.09192 77 H 10 S Ryd( 2S) 0.00025 0.47456 78 H 10 px Ryd( 2p) 0.00006 2.35335 79 H 10 py Ryd( 2p) 0.00009 2.37458 80 H 10 pz Ryd( 2p) 0.00009 2.37458 81 H 11 S Val( 1S) 0.36496 -0.09192 82 H 11 S Ryd( 2S) 0.00025 0.47456 83 H 11 px Ryd( 2p) 0.00009 2.37458 84 H 11 py Ryd( 2p) 0.00006 2.35335 85 H 11 pz Ryd( 2p) 0.00009 2.37458 86 H 12 S Val( 1S) 0.36496 -0.09192 87 H 12 S Ryd( 2S) 0.00025 0.47456 88 H 12 px Ryd( 2p) 0.00009 2.37458 89 H 12 py Ryd( 2p) 0.00009 2.37458 90 H 12 pz Ryd( 2p) 0.00006 2.35335 91 C 13 S Cor( 1S) 0.99973 -10.29167 92 C 13 S Val( 2S) 0.55758 -0.47639 93 C 13 S Ryd( 3S) 0.00066 1.10831 94 C 13 S Ryd( 4S) 0.00001 4.13169 95 C 13 px Val( 2p) 0.55905 -0.28837 96 C 13 px Ryd( 3p) 0.00157 0.48240 97 C 13 py Val( 2p) 0.55905 -0.28837 98 C 13 py Ryd( 3p) 0.00157 0.48240 99 C 13 pz Val( 2p) 0.55905 -0.28837 100 C 13 pz Ryd( 3p) 0.00157 0.48240 101 C 13 dxy Ryd( 3d) 0.00057 2.26505 102 C 13 dxz Ryd( 3d) 0.00057 2.26505 103 C 13 dyz Ryd( 3d) 0.00057 2.26505 104 C 13 dx2y2 Ryd( 3d) 0.00008 1.85423 105 C 13 dz2 Ryd( 3d) 0.00008 1.85423 106 H 14 S Val( 1S) 0.36496 -0.09192 107 H 14 S Ryd( 2S) 0.00025 0.47456 108 H 14 px Ryd( 2p) 0.00009 2.37458 109 H 14 py Ryd( 2p) 0.00009 2.37458 110 H 14 pz Ryd( 2p) 0.00006 2.35335 111 H 15 S Val( 1S) 0.36496 -0.09192 112 H 15 S Ryd( 2S) 0.00025 0.47456 113 H 15 px Ryd( 2p) 0.00006 2.35335 114 H 15 py Ryd( 2p) 0.00009 2.37458 115 H 15 pz Ryd( 2p) 0.00009 2.37458 116 H 16 S Val( 1S) 0.36496 -0.09192 117 H 16 S Ryd( 2S) 0.00025 0.47456 118 H 16 px Ryd( 2p) 0.00009 2.37458 119 H 16 py Ryd( 2p) 0.00006 2.35335 120 H 16 pz Ryd( 2p) 0.00009 2.37458 121 N 17 S Cor( 1S) 0.99975 -14.47974 122 N 17 S Val( 2S) 0.62688 -0.81911 123 N 17 S Ryd( 3S) 0.00031 1.57254 124 N 17 S Ryd( 4S) 0.00000 3.84433 125 N 17 px Val( 2p) 0.67266 -0.49711 126 N 17 px Ryd( 3p) 0.00012 0.77512 127 N 17 py Val( 2p) 0.67266 -0.49711 128 N 17 py Ryd( 3p) 0.00012 0.77512 129 N 17 pz Val( 2p) 0.67266 -0.49711 130 N 17 pz Ryd( 3p) 0.00012 0.77512 131 N 17 dxy Ryd( 3d) 0.00053 2.14133 132 N 17 dxz Ryd( 3d) 0.00053 2.14133 133 N 17 dyz Ryd( 3d) 0.00053 2.14133 134 N 17 dx2y2 Ryd( 3d) 0.00035 1.71278 135 N 17 dz2 Ryd( 3d) 0.00035 1.71278 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24173 0.99973 2.23475 0.00725 3.24173 H 2 0.13454 0.00000 0.36496 0.00050 0.36546 H 3 0.13454 0.00000 0.36496 0.00050 0.36546 H 4 0.13454 0.00000 0.36496 0.00050 0.36546 C 5 -0.24173 0.99973 2.23475 0.00725 3.24173 H 6 0.13454 0.00000 0.36496 0.00050 0.36546 H 7 0.13454 0.00000 0.36496 0.00050 0.36546 H 8 0.13454 0.00000 0.36496 0.00050 0.36546 C 9 -0.24173 0.99973 2.23475 0.00725 3.24173 H 10 0.13454 0.00000 0.36496 0.00050 0.36546 H 11 0.13454 0.00000 0.36496 0.00050 0.36546 H 12 0.13454 0.00000 0.36496 0.00050 0.36546 C 13 -0.24173 0.99973 2.23475 0.00725 3.24173 H 14 0.13454 0.00000 0.36496 0.00050 0.36546 H 15 0.13454 0.00000 0.36496 0.00050 0.36546 H 16 0.13454 0.00000 0.36496 0.00050 0.36546 N 17 -0.14758 0.99975 2.64488 0.00295 3.64758 ======================================================================= * Total * 0.50000 4.99868 15.96336 0.03796 21.00000 Natural Population -------------------------------------------------------- Core 4.99868 ( 99.9736% of 5) Valence 15.96336 ( 99.7710% of 16) Natural Minimal Basis 20.96204 ( 99.8193% of 21) Natural Rydberg Basis 0.03796 ( 0.1807% 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 20.91481 0.08519 5 16 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.99867 ( 99.973% of 5) Valence Lewis 15.91614 ( 99.476% of 16) ================== ============================ Total Lewis 20.91481 ( 99.594% of 21) ----------------------------------------------------- Valence non-Lewis 0.06359 ( 0.303% of 21) Rydberg non-Lewis 0.02160 ( 0.103% of 21) ================== ============================ Total non-Lewis 0.08519 ( 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 0.4844 0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 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 -0.5152 0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 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 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 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 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 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 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 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 0.4844 0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 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 0.4844 0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 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 -0.5152 0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 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 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 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 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 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 0.5152 -0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 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 0.4844 0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 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 0.4844 0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 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 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 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 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 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 0.4844 0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 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 0.5152 -0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 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 0.4844 0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 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 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 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 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 17. (0.99973) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 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 0.0002 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 -0.0002 0.0000 0.0002 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 0.0002 0.0000 -0.0002 0.0000 -0.0002 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 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1957 -0.0030 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 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1957 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 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00013) RY*( 4) C 1 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00000) RY*( 5) C 1 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 27. (0.00001) RY*( 6) C 1 s( 1.33%)p 3.34( 4.44%)d70.79( 94.23%) 28. (0.00001) RY*( 7) C 1 s( 1.35%)p 3.28( 4.43%)d69.76( 94.22%) 29. (0.00001) RY*( 8) C 1 s( 1.46%)p 2.96( 4.33%)d64.36( 94.21%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 31. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 32. (0.00025) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0201 0.0294 33. (0.00002) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00003) 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 -0.0201 0.0294 0.0294 37. (0.00002) 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 0.0294 0.0294 -0.0201 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 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1957 0.0030 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 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1957 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 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00013) RY*( 4) C 5 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00000) RY*( 5) C 5 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 49. (0.00001) RY*( 6) C 5 s( 1.33%)p 3.34( 4.44%)d70.79( 94.23%) 50. (0.00001) RY*( 7) C 5 s( 1.35%)p 3.28( 4.43%)d69.76( 94.22%) 51. (0.00001) RY*( 8) C 5 s( 1.46%)p 2.96( 4.33%)d64.36( 94.21%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 53. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 54. (0.00025) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0201 0.0294 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 -0.0294 -0.0294 -0.0201 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 0.0201 -0.0294 0.0294 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 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1957 -0.0030 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 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1957 68. (0.00072) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 69. (0.00013) RY*( 4) C 9 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 70. (0.00000) RY*( 5) C 9 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 71. (0.00001) RY*( 6) C 9 s( 1.33%)p 3.34( 4.44%)d70.79( 94.23%) 72. (0.00001) RY*( 7) C 9 s( 1.35%)p 3.28( 4.43%)d69.76( 94.22%) 73. (0.00001) RY*( 8) C 9 s( 1.46%)p 2.96( 4.33%)d64.36( 94.21%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 75. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 76. (0.00025) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0201 0.0294 -0.0294 77. (0.00002) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00003) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00025) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0201 -0.0294 81. (0.00002) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00003) 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 -0.0294 0.0294 0.0201 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 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1957 0.0030 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 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1957 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 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 91. (0.00013) RY*( 4) C 13 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 92. (0.00000) RY*( 5) C 13 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 93. (0.00001) RY*( 6) C 13 s( 1.33%)p 3.34( 4.44%)d70.79( 94.23%) 94. (0.00001) RY*( 7) C 13 s( 1.35%)p 3.28( 4.43%)d69.76( 94.22%) 95. (0.00001) RY*( 8) C 13 s( 1.46%)p 2.96( 4.33%)d64.36( 94.21%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 97. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 98. (0.00025) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0201 99. (0.00003) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00002) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00025) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0201 -0.0294 -0.0294 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 0.0294 0.0201 -0.0294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 112. (0.00031) RY*( 3) N 17 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. (0.00029) RY*( 4) N 17 s( 0.00%)p 1.00( 5.68%)d16.60( 94.32%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 114. (0.00029) RY*( 5) N 17 s( 0.00%)p 1.00( 5.68%)d16.60( 94.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2375 0.9712 0.0000 0.0000 0.0000 0.0000 115. (0.00029) RY*( 6) N 17 s( 0.00%)p 1.00( 5.68%)d16.60( 94.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2375 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 0.0000 116. (0.00011) RY*( 7) N 17 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.2375 0.0000 0.0000 0.0000 0.0000 117. (0.00011) RY*( 8) N 17 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2375 0.0000 0.0000 118. (0.00011) RY*( 9) N 17 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.2375 0.0000 0.0000 0.0000 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 -0.4844 -0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 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 0.5152 -0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 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 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 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 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 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 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 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 -0.4844 -0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 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 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 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 0.5152 -0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 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 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 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 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 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 -0.5152 0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 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 -0.4844 -0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 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 -0.4844 -0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 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 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 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 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 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 -0.4844 -0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 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 -0.5152 0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 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 -0.4844 -0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 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 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 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 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 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 0.64 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.47 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.49 1.60 0.035 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 / 23. RY*( 2) C 1 0.64 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.49 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.47 1.60 0.035 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 / 22. RY*( 1) C 1 0.47 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.49 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 0.64 1.60 0.040 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 0.49 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.47 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 0.64 1.60 0.040 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 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 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 -0.90690 45(v),125(v),129(v),133(v) 88(v),66(v),127(g),131(g) 135(g) 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 -0.90690 23(v),122(v),128(v),134(v) 66(v),88(v),123(g),131(g) 135(g) 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 -0.90690 89(v),120(v),126(v),132(v) 44(v),22(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 -0.90690 67(v),121(v),124(v),130(v) 22(v),44(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 0.99973 -10.29153 32(v),36(v),40(v) 18. CR ( 1) C 5 0.99973 -10.29153 54(v),58(v),62(v) 19. CR ( 1) C 9 0.99973 -10.29153 76(v),80(v),84(v) 20. CR ( 1) C 13 0.99973 -10.29153 98(v),102(v),106(v) 21. CR ( 1) N 17 0.99975 -14.47988 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00152 0.69105 23. RY*( 2) C 1 0.00152 0.69105 24. RY*( 3) C 1 0.00072 0.91435 25. RY*( 4) C 1 0.00013 0.83222 26. RY*( 5) C 1 0.00000 3.92951 27. RY*( 6) C 1 0.00001 2.14748 28. RY*( 7) C 1 0.00001 2.14694 29. RY*( 8) C 1 0.00001 2.14322 30. RY*( 9) C 1 0.00001 1.83152 31. RY*( 10) C 1 0.00001 1.83151 32. RY*( 1) H 2 0.00025 0.46984 33. RY*( 2) H 2 0.00002 2.15981 34. RY*( 3) H 2 0.00003 2.17029 35. RY*( 4) H 2 0.00000 2.77210 36. RY*( 1) H 3 0.00025 0.46984 37. RY*( 2) H 3 0.00002 2.15981 38. RY*( 3) H 3 0.00003 2.17029 39. RY*( 4) H 3 0.00000 2.77210 40. RY*( 1) H 4 0.00025 0.46984 41. RY*( 2) H 4 0.00003 2.17029 42. RY*( 3) H 4 0.00002 2.15981 43. RY*( 4) H 4 0.00000 2.77210 44. RY*( 1) C 5 0.00152 0.69105 45. RY*( 2) C 5 0.00152 0.69105 46. RY*( 3) C 5 0.00072 0.91435 47. RY*( 4) C 5 0.00013 0.83222 48. RY*( 5) C 5 0.00000 3.92951 49. RY*( 6) C 5 0.00001 2.14748 50. RY*( 7) C 5 0.00001 2.14694 51. RY*( 8) C 5 0.00001 2.14322 52. RY*( 9) C 5 0.00001 1.83152 53. RY*( 10) C 5 0.00001 1.83151 54. RY*( 1) H 6 0.00025 0.46984 55. RY*( 2) H 6 0.00002 2.15981 56. RY*( 3) H 6 0.00003 2.17029 57. RY*( 4) H 6 0.00000 2.77210 58. RY*( 1) H 7 0.00025 0.46984 59. RY*( 2) H 7 0.00003 2.17029 60. RY*( 3) H 7 0.00002 2.15981 61. RY*( 4) H 7 0.00000 2.77210 62. RY*( 1) H 8 0.00025 0.46984 63. RY*( 2) H 8 0.00002 2.15981 64. RY*( 3) H 8 0.00003 2.17029 65. RY*( 4) H 8 0.00000 2.77210 66. RY*( 1) C 9 0.00152 0.69105 67. RY*( 2) C 9 0.00152 0.69105 68. RY*( 3) C 9 0.00072 0.91435 69. RY*( 4) C 9 0.00013 0.83222 70. RY*( 5) C 9 0.00000 3.92951 71. RY*( 6) C 9 0.00001 2.14748 72. RY*( 7) C 9 0.00001 2.14694 73. RY*( 8) C 9 0.00001 2.14322 74. RY*( 9) C 9 0.00001 1.83152 75. RY*( 10) C 9 0.00001 1.83151 76. RY*( 1) H 10 0.00025 0.46984 77. RY*( 2) H 10 0.00002 2.15981 78. RY*( 3) H 10 0.00003 2.17029 79. RY*( 4) H 10 0.00000 2.77210 80. RY*( 1) H 11 0.00025 0.46984 81. RY*( 2) H 11 0.00002 2.15981 82. RY*( 3) H 11 0.00003 2.17029 83. RY*( 4) H 11 0.00000 2.77210 84. RY*( 1) H 12 0.00025 0.46984 85. RY*( 2) H 12 0.00003 2.17029 86. RY*( 3) H 12 0.00002 2.15981 87. RY*( 4) H 12 0.00000 2.77210 88. RY*( 1) C 13 0.00152 0.69105 89. RY*( 2) C 13 0.00152 0.69105 90. RY*( 3) C 13 0.00072 0.91435 91. RY*( 4) C 13 0.00013 0.83222 92. RY*( 5) C 13 0.00000 3.92951 93. RY*( 6) C 13 0.00001 2.14748 94. RY*( 7) C 13 0.00001 2.14694 95. RY*( 8) C 13 0.00001 2.14322 96. RY*( 9) C 13 0.00001 1.83152 97. RY*( 10) C 13 0.00001 1.83151 98. RY*( 1) H 14 0.00025 0.46984 99. RY*( 2) H 14 0.00003 2.17029 100. RY*( 3) H 14 0.00002 2.15981 101. RY*( 4) H 14 0.00000 2.77210 102. RY*( 1) H 15 0.00025 0.46984 103. RY*( 2) H 15 0.00002 2.15981 104. RY*( 3) H 15 0.00003 2.17029 105. RY*( 4) H 15 0.00000 2.77210 106. RY*( 1) H 16 0.00025 0.46984 107. RY*( 2) H 16 0.00002 2.15981 108. RY*( 3) H 16 0.00003 2.17029 109. RY*( 4) H 16 0.00000 2.77210 110. RY*( 1) N 17 0.00035 1.71278 111. RY*( 2) N 17 0.00035 1.71278 112. RY*( 3) N 17 0.00031 1.57224 113. RY*( 4) N 17 0.00029 2.12489 114. RY*( 5) N 17 0.00029 2.12489 115. RY*( 6) N 17 0.00029 2.12489 116. RY*( 7) N 17 0.00011 0.78929 117. RY*( 8) N 17 0.00011 0.78929 118. RY*( 9) N 17 0.00011 0.78929 119. RY*( 10) N 17 0.00000 3.84434 120. BD*( 1) C 1 - H 2 0.00229 0.27780 121. BD*( 1) C 1 - H 3 0.00229 0.27780 122. BD*( 1) C 1 - H 4 0.00229 0.27780 123. BD*( 1) C 1 - N 17 0.00902 0.06156 124. BD*( 1) C 5 - H 6 0.00229 0.27780 125. BD*( 1) C 5 - H 7 0.00229 0.27780 126. BD*( 1) C 5 - H 8 0.00229 0.27780 127. BD*( 1) C 5 - N 17 0.00902 0.06156 128. BD*( 1) C 9 - H 10 0.00229 0.27780 129. BD*( 1) C 9 - H 11 0.00229 0.27780 130. BD*( 1) C 9 - H 12 0.00229 0.27780 131. BD*( 1) C 9 - N 17 0.00902 0.06156 132. BD*( 1) C 13 - H 14 0.00229 0.27780 133. BD*( 1) C 13 - H 15 0.00229 0.27780 134. BD*( 1) C 13 - H 16 0.00229 0.27780 135. BD*( 1) C 13 - N 17 0.00902 0.06156 ------------------------------- Total Lewis 20.91481 ( 99.5943%) Valence non-Lewis 0.06359 ( 0.3028%) Rydberg non-Lewis 0.02160 ( 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 -10.29167 2 C 1 S Val( 2S) 0.55758 -0.47639 3 C 1 S Ryd( 3S) 0.00066 1.10831 4 C 1 S Ryd( 4S) 0.00001 4.13169 5 C 1 px Val( 2p) 0.55905 -0.28837 6 C 1 px Ryd( 3p) 0.00157 0.48240 7 C 1 py Val( 2p) 0.55905 -0.28837 8 C 1 py Ryd( 3p) 0.00157 0.48240 9 C 1 pz Val( 2p) 0.55905 -0.28837 10 C 1 pz Ryd( 3p) 0.00157 0.48240 11 C 1 dxy Ryd( 3d) 0.00057 2.26505 12 C 1 dxz Ryd( 3d) 0.00057 2.26505 13 C 1 dyz Ryd( 3d) 0.00057 2.26505 14 C 1 dx2y2 Ryd( 3d) 0.00008 1.85423 15 C 1 dz2 Ryd( 3d) 0.00008 1.85423 16 H 2 S Val( 1S) 0.36496 -0.09192 17 H 2 S Ryd( 2S) 0.00025 0.47456 18 H 2 px Ryd( 2p) 0.00009 2.37458 19 H 2 py Ryd( 2p) 0.00006 2.35335 20 H 2 pz Ryd( 2p) 0.00009 2.37458 21 H 3 S Val( 1S) 0.36496 -0.09192 22 H 3 S Ryd( 2S) 0.00025 0.47456 23 H 3 px Ryd( 2p) 0.00006 2.35335 24 H 3 py Ryd( 2p) 0.00009 2.37458 25 H 3 pz Ryd( 2p) 0.00009 2.37458 26 H 4 S Val( 1S) 0.36496 -0.09192 27 H 4 S Ryd( 2S) 0.00025 0.47456 28 H 4 px Ryd( 2p) 0.00009 2.37458 29 H 4 py Ryd( 2p) 0.00009 2.37458 30 H 4 pz Ryd( 2p) 0.00006 2.35335 31 C 5 S Cor( 1S) 0.99973 -10.29167 32 C 5 S Val( 2S) 0.55758 -0.47639 33 C 5 S Ryd( 3S) 0.00066 1.10831 34 C 5 S Ryd( 4S) 0.00001 4.13169 35 C 5 px Val( 2p) 0.55905 -0.28837 36 C 5 px Ryd( 3p) 0.00157 0.48240 37 C 5 py Val( 2p) 0.55905 -0.28837 38 C 5 py Ryd( 3p) 0.00157 0.48240 39 C 5 pz Val( 2p) 0.55905 -0.28837 40 C 5 pz Ryd( 3p) 0.00157 0.48240 41 C 5 dxy Ryd( 3d) 0.00057 2.26505 42 C 5 dxz Ryd( 3d) 0.00057 2.26505 43 C 5 dyz Ryd( 3d) 0.00057 2.26505 44 C 5 dx2y2 Ryd( 3d) 0.00008 1.85423 45 C 5 dz2 Ryd( 3d) 0.00008 1.85423 46 H 6 S Val( 1S) 0.36496 -0.09192 47 H 6 S Ryd( 2S) 0.00025 0.47456 48 H 6 px Ryd( 2p) 0.00009 2.37458 49 H 6 py Ryd( 2p) 0.00006 2.35335 50 H 6 pz Ryd( 2p) 0.00009 2.37458 51 H 7 S Val( 1S) 0.36496 -0.09192 52 H 7 S Ryd( 2S) 0.00025 0.47456 53 H 7 px Ryd( 2p) 0.00009 2.37458 54 H 7 py Ryd( 2p) 0.00009 2.37458 55 H 7 pz Ryd( 2p) 0.00006 2.35335 56 H 8 S Val( 1S) 0.36496 -0.09192 57 H 8 S Ryd( 2S) 0.00025 0.47456 58 H 8 px Ryd( 2p) 0.00006 2.35335 59 H 8 py Ryd( 2p) 0.00009 2.37458 60 H 8 pz Ryd( 2p) 0.00009 2.37458 61 C 9 S Cor( 1S) 0.99973 -10.29167 62 C 9 S Val( 2S) 0.55758 -0.47639 63 C 9 S Ryd( 3S) 0.00066 1.10831 64 C 9 S Ryd( 4S) 0.00001 4.13169 65 C 9 px Val( 2p) 0.55905 -0.28837 66 C 9 px Ryd( 3p) 0.00157 0.48240 67 C 9 py Val( 2p) 0.55905 -0.28837 68 C 9 py Ryd( 3p) 0.00157 0.48240 69 C 9 pz Val( 2p) 0.55905 -0.28837 70 C 9 pz Ryd( 3p) 0.00157 0.48240 71 C 9 dxy Ryd( 3d) 0.00057 2.26505 72 C 9 dxz Ryd( 3d) 0.00057 2.26505 73 C 9 dyz Ryd( 3d) 0.00057 2.26505 74 C 9 dx2y2 Ryd( 3d) 0.00008 1.85423 75 C 9 dz2 Ryd( 3d) 0.00008 1.85423 76 H 10 S Val( 1S) 0.36496 -0.09192 77 H 10 S Ryd( 2S) 0.00025 0.47456 78 H 10 px Ryd( 2p) 0.00006 2.35335 79 H 10 py Ryd( 2p) 0.00009 2.37458 80 H 10 pz Ryd( 2p) 0.00009 2.37458 81 H 11 S Val( 1S) 0.36496 -0.09192 82 H 11 S Ryd( 2S) 0.00025 0.47456 83 H 11 px Ryd( 2p) 0.00009 2.37458 84 H 11 py Ryd( 2p) 0.00006 2.35335 85 H 11 pz Ryd( 2p) 0.00009 2.37458 86 H 12 S Val( 1S) 0.36496 -0.09192 87 H 12 S Ryd( 2S) 0.00025 0.47456 88 H 12 px Ryd( 2p) 0.00009 2.37458 89 H 12 py Ryd( 2p) 0.00009 2.37458 90 H 12 pz Ryd( 2p) 0.00006 2.35335 91 C 13 S Cor( 1S) 0.99973 -10.29167 92 C 13 S Val( 2S) 0.55758 -0.47639 93 C 13 S Ryd( 3S) 0.00066 1.10831 94 C 13 S Ryd( 4S) 0.00001 4.13169 95 C 13 px Val( 2p) 0.55905 -0.28837 96 C 13 px Ryd( 3p) 0.00157 0.48240 97 C 13 py Val( 2p) 0.55905 -0.28837 98 C 13 py Ryd( 3p) 0.00157 0.48240 99 C 13 pz Val( 2p) 0.55905 -0.28837 100 C 13 pz Ryd( 3p) 0.00157 0.48240 101 C 13 dxy Ryd( 3d) 0.00057 2.26505 102 C 13 dxz Ryd( 3d) 0.00057 2.26505 103 C 13 dyz Ryd( 3d) 0.00057 2.26505 104 C 13 dx2y2 Ryd( 3d) 0.00008 1.85423 105 C 13 dz2 Ryd( 3d) 0.00008 1.85423 106 H 14 S Val( 1S) 0.36496 -0.09192 107 H 14 S Ryd( 2S) 0.00025 0.47456 108 H 14 px Ryd( 2p) 0.00009 2.37458 109 H 14 py Ryd( 2p) 0.00009 2.37458 110 H 14 pz Ryd( 2p) 0.00006 2.35335 111 H 15 S Val( 1S) 0.36496 -0.09192 112 H 15 S Ryd( 2S) 0.00025 0.47456 113 H 15 px Ryd( 2p) 0.00006 2.35335 114 H 15 py Ryd( 2p) 0.00009 2.37458 115 H 15 pz Ryd( 2p) 0.00009 2.37458 116 H 16 S Val( 1S) 0.36496 -0.09192 117 H 16 S Ryd( 2S) 0.00025 0.47456 118 H 16 px Ryd( 2p) 0.00009 2.37458 119 H 16 py Ryd( 2p) 0.00006 2.35335 120 H 16 pz Ryd( 2p) 0.00009 2.37458 121 N 17 S Cor( 1S) 0.99975 -14.47974 122 N 17 S Val( 2S) 0.62688 -0.81911 123 N 17 S Ryd( 3S) 0.00031 1.57254 124 N 17 S Ryd( 4S) 0.00000 3.84433 125 N 17 px Val( 2p) 0.67266 -0.49711 126 N 17 px Ryd( 3p) 0.00012 0.77512 127 N 17 py Val( 2p) 0.67266 -0.49711 128 N 17 py Ryd( 3p) 0.00012 0.77512 129 N 17 pz Val( 2p) 0.67266 -0.49711 130 N 17 pz Ryd( 3p) 0.00012 0.77512 131 N 17 dxy Ryd( 3d) 0.00053 2.14133 132 N 17 dxz Ryd( 3d) 0.00053 2.14133 133 N 17 dyz Ryd( 3d) 0.00053 2.14133 134 N 17 dx2y2 Ryd( 3d) 0.00035 1.71278 135 N 17 dz2 Ryd( 3d) 0.00035 1.71278 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24173 0.99973 2.23475 0.00725 3.24173 H 2 0.13454 0.00000 0.36496 0.00050 0.36546 H 3 0.13454 0.00000 0.36496 0.00050 0.36546 H 4 0.13454 0.00000 0.36496 0.00050 0.36546 C 5 -0.24173 0.99973 2.23475 0.00725 3.24173 H 6 0.13454 0.00000 0.36496 0.00050 0.36546 H 7 0.13454 0.00000 0.36496 0.00050 0.36546 H 8 0.13454 0.00000 0.36496 0.00050 0.36546 C 9 -0.24173 0.99973 2.23475 0.00725 3.24173 H 10 0.13454 0.00000 0.36496 0.00050 0.36546 H 11 0.13454 0.00000 0.36496 0.00050 0.36546 H 12 0.13454 0.00000 0.36496 0.00050 0.36546 C 13 -0.24173 0.99973 2.23475 0.00725 3.24173 H 14 0.13454 0.00000 0.36496 0.00050 0.36546 H 15 0.13454 0.00000 0.36496 0.00050 0.36546 H 16 0.13454 0.00000 0.36496 0.00050 0.36546 N 17 -0.14758 0.99975 2.64488 0.00295 3.64758 ======================================================================= * Total * 0.50000 4.99868 15.96336 0.03796 21.00000 Natural Population -------------------------------------------------------- Core 4.99868 ( 99.9736% of 5) Valence 15.96336 ( 99.7710% of 16) Natural Minimal Basis 20.96204 ( 99.8193% of 21) Natural Rydberg Basis 0.03796 ( 0.1807% 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 20.91481 0.08519 5 16 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.99867 ( 99.973% of 5) Valence Lewis 15.91614 ( 99.476% of 16) ================== ============================ Total Lewis 20.91481 ( 99.594% of 21) ----------------------------------------------------- Valence non-Lewis 0.06359 ( 0.303% of 21) Rydberg non-Lewis 0.02160 ( 0.103% of 21) ================== ============================ Total non-Lewis 0.08519 ( 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 0.4844 0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 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 -0.5152 0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 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 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 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 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 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 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 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 0.4844 0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 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 0.4844 0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 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 -0.5152 0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 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 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 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 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 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 0.5152 -0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 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 0.4844 0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 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 0.4844 0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 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 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 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 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 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 0.4844 0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 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 0.5152 -0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 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 0.4844 0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 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 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 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 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 17. (0.99973) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 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 0.0002 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 -0.0002 0.0000 0.0002 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 0.0002 0.0000 -0.0002 0.0000 -0.0002 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 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1957 -0.0030 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 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1957 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 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00013) RY*( 4) C 1 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00000) RY*( 5) C 1 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 27. (0.00001) RY*( 6) C 1 s( 1.33%)p 3.34( 4.44%)d70.79( 94.23%) 28. (0.00001) RY*( 7) C 1 s( 1.35%)p 3.28( 4.43%)d69.76( 94.22%) 29. (0.00001) RY*( 8) C 1 s( 1.46%)p 2.96( 4.33%)d64.36( 94.21%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 31. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 32. (0.00025) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0201 0.0294 33. (0.00002) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00003) 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 -0.0201 0.0294 0.0294 37. (0.00002) 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 0.0294 0.0294 -0.0201 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 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1957 0.0030 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 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1957 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 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00013) RY*( 4) C 5 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00000) RY*( 5) C 5 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 49. (0.00001) RY*( 6) C 5 s( 1.33%)p 3.34( 4.44%)d70.79( 94.23%) 50. (0.00001) RY*( 7) C 5 s( 1.35%)p 3.28( 4.43%)d69.76( 94.22%) 51. (0.00001) RY*( 8) C 5 s( 1.46%)p 2.96( 4.33%)d64.36( 94.21%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 53. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 54. (0.00025) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0201 0.0294 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 -0.0294 -0.0294 -0.0201 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 0.0201 -0.0294 0.0294 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 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1957 -0.0030 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 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1957 68. (0.00072) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 69. (0.00013) RY*( 4) C 9 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 70. (0.00000) RY*( 5) C 9 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 71. (0.00001) RY*( 6) C 9 s( 1.33%)p 3.34( 4.44%)d70.79( 94.23%) 72. (0.00001) RY*( 7) C 9 s( 1.35%)p 3.28( 4.43%)d69.76( 94.22%) 73. (0.00001) RY*( 8) C 9 s( 1.46%)p 2.96( 4.33%)d64.36( 94.21%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 75. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 76. (0.00025) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0201 0.0294 -0.0294 77. (0.00002) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00003) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00025) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0201 -0.0294 81. (0.00002) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00003) 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 -0.0294 0.0294 0.0201 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 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1957 0.0030 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 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1957 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 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 91. (0.00013) RY*( 4) C 13 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 92. (0.00000) RY*( 5) C 13 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 93. (0.00001) RY*( 6) C 13 s( 1.33%)p 3.34( 4.44%)d70.79( 94.23%) 94. (0.00001) RY*( 7) C 13 s( 1.35%)p 3.28( 4.43%)d69.76( 94.22%) 95. (0.00001) RY*( 8) C 13 s( 1.46%)p 2.96( 4.33%)d64.36( 94.21%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 97. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 98. (0.00025) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0201 99. (0.00003) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00002) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00025) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0201 -0.0294 -0.0294 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 0.0294 0.0201 -0.0294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 112. (0.00031) RY*( 3) N 17 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. (0.00029) RY*( 4) N 17 s( 0.00%)p 1.00( 5.68%)d16.60( 94.32%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 114. (0.00029) RY*( 5) N 17 s( 0.00%)p 1.00( 5.68%)d16.60( 94.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2375 0.9712 0.0000 0.0000 0.0000 0.0000 115. (0.00029) RY*( 6) N 17 s( 0.00%)p 1.00( 5.68%)d16.60( 94.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2375 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 0.0000 116. (0.00011) RY*( 7) N 17 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.2375 0.0000 0.0000 0.0000 0.0000 117. (0.00011) RY*( 8) N 17 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2375 0.0000 0.0000 118. (0.00011) RY*( 9) N 17 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.2375 0.0000 0.0000 0.0000 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 -0.4844 -0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 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 0.5152 -0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 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 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 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 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 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 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 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 -0.4844 -0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 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 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 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 0.5152 -0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 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 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 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 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 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 -0.5152 0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 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 -0.4844 -0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 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 -0.4844 -0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 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 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 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 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 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 -0.4844 -0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 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 -0.5152 0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 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 -0.4844 -0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 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 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 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 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 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 0.64 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.47 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.49 1.60 0.035 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 / 23. RY*( 2) C 1 0.64 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.49 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.47 1.60 0.035 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 / 22. RY*( 1) C 1 0.47 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.49 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 0.64 1.60 0.040 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 0.49 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.47 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 0.64 1.60 0.040 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 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 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 -0.90690 45(v),125(v),129(v),133(v) 88(v),66(v),127(g),131(g) 135(g) 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 -0.90690 23(v),122(v),128(v),134(v) 66(v),88(v),123(g),131(g) 135(g) 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 -0.90690 89(v),120(v),126(v),132(v) 44(v),22(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 -0.90690 67(v),121(v),124(v),130(v) 22(v),44(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 0.99973 -10.29153 32(v),36(v),40(v) 18. CR ( 1) C 5 0.99973 -10.29153 54(v),58(v),62(v) 19. CR ( 1) C 9 0.99973 -10.29153 76(v),80(v),84(v) 20. CR ( 1) C 13 0.99973 -10.29153 98(v),102(v),106(v) 21. CR ( 1) N 17 0.99975 -14.47988 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00152 0.69105 23. RY*( 2) C 1 0.00152 0.69105 24. RY*( 3) C 1 0.00072 0.91435 25. RY*( 4) C 1 0.00013 0.83222 26. RY*( 5) C 1 0.00000 3.92951 27. RY*( 6) C 1 0.00001 2.14748 28. RY*( 7) C 1 0.00001 2.14694 29. RY*( 8) C 1 0.00001 2.14322 30. RY*( 9) C 1 0.00001 1.83152 31. RY*( 10) C 1 0.00001 1.83151 32. RY*( 1) H 2 0.00025 0.46984 33. RY*( 2) H 2 0.00002 2.15981 34. RY*( 3) H 2 0.00003 2.17029 35. RY*( 4) H 2 0.00000 2.77210 36. RY*( 1) H 3 0.00025 0.46984 37. RY*( 2) H 3 0.00002 2.15981 38. RY*( 3) H 3 0.00003 2.17029 39. RY*( 4) H 3 0.00000 2.77210 40. RY*( 1) H 4 0.00025 0.46984 41. RY*( 2) H 4 0.00003 2.17029 42. RY*( 3) H 4 0.00002 2.15981 43. RY*( 4) H 4 0.00000 2.77210 44. RY*( 1) C 5 0.00152 0.69105 45. RY*( 2) C 5 0.00152 0.69105 46. RY*( 3) C 5 0.00072 0.91435 47. RY*( 4) C 5 0.00013 0.83222 48. RY*( 5) C 5 0.00000 3.92951 49. RY*( 6) C 5 0.00001 2.14748 50. RY*( 7) C 5 0.00001 2.14694 51. RY*( 8) C 5 0.00001 2.14322 52. RY*( 9) C 5 0.00001 1.83152 53. RY*( 10) C 5 0.00001 1.83151 54. RY*( 1) H 6 0.00025 0.46984 55. RY*( 2) H 6 0.00002 2.15981 56. RY*( 3) H 6 0.00003 2.17029 57. RY*( 4) H 6 0.00000 2.77210 58. RY*( 1) H 7 0.00025 0.46984 59. RY*( 2) H 7 0.00003 2.17029 60. RY*( 3) H 7 0.00002 2.15981 61. RY*( 4) H 7 0.00000 2.77210 62. RY*( 1) H 8 0.00025 0.46984 63. RY*( 2) H 8 0.00002 2.15981 64. RY*( 3) H 8 0.00003 2.17029 65. RY*( 4) H 8 0.00000 2.77210 66. RY*( 1) C 9 0.00152 0.69105 67. RY*( 2) C 9 0.00152 0.69105 68. RY*( 3) C 9 0.00072 0.91435 69. RY*( 4) C 9 0.00013 0.83222 70. RY*( 5) C 9 0.00000 3.92951 71. RY*( 6) C 9 0.00001 2.14748 72. RY*( 7) C 9 0.00001 2.14694 73. RY*( 8) C 9 0.00001 2.14322 74. RY*( 9) C 9 0.00001 1.83152 75. RY*( 10) C 9 0.00001 1.83151 76. RY*( 1) H 10 0.00025 0.46984 77. RY*( 2) H 10 0.00002 2.15981 78. RY*( 3) H 10 0.00003 2.17029 79. RY*( 4) H 10 0.00000 2.77210 80. RY*( 1) H 11 0.00025 0.46984 81. RY*( 2) H 11 0.00002 2.15981 82. RY*( 3) H 11 0.00003 2.17029 83. RY*( 4) H 11 0.00000 2.77210 84. RY*( 1) H 12 0.00025 0.46984 85. RY*( 2) H 12 0.00003 2.17029 86. RY*( 3) H 12 0.00002 2.15981 87. RY*( 4) H 12 0.00000 2.77210 88. RY*( 1) C 13 0.00152 0.69105 89. RY*( 2) C 13 0.00152 0.69105 90. RY*( 3) C 13 0.00072 0.91435 91. RY*( 4) C 13 0.00013 0.83222 92. RY*( 5) C 13 0.00000 3.92951 93. RY*( 6) C 13 0.00001 2.14748 94. RY*( 7) C 13 0.00001 2.14694 95. RY*( 8) C 13 0.00001 2.14322 96. RY*( 9) C 13 0.00001 1.83152 97. RY*( 10) C 13 0.00001 1.83151 98. RY*( 1) H 14 0.00025 0.46984 99. RY*( 2) H 14 0.00003 2.17029 100. RY*( 3) H 14 0.00002 2.15981 101. RY*( 4) H 14 0.00000 2.77210 102. RY*( 1) H 15 0.00025 0.46984 103. RY*( 2) H 15 0.00002 2.15981 104. RY*( 3) H 15 0.00003 2.17029 105. RY*( 4) H 15 0.00000 2.77210 106. RY*( 1) H 16 0.00025 0.46984 107. RY*( 2) H 16 0.00002 2.15981 108. RY*( 3) H 16 0.00003 2.17029 109. RY*( 4) H 16 0.00000 2.77210 110. RY*( 1) N 17 0.00035 1.71278 111. RY*( 2) N 17 0.00035 1.71278 112. RY*( 3) N 17 0.00031 1.57224 113. RY*( 4) N 17 0.00029 2.12489 114. RY*( 5) N 17 0.00029 2.12489 115. RY*( 6) N 17 0.00029 2.12489 116. RY*( 7) N 17 0.00011 0.78929 117. RY*( 8) N 17 0.00011 0.78929 118. RY*( 9) N 17 0.00011 0.78929 119. RY*( 10) N 17 0.00000 3.84434 120. BD*( 1) C 1 - H 2 0.00229 0.27780 121. BD*( 1) C 1 - H 3 0.00229 0.27780 122. BD*( 1) C 1 - H 4 0.00229 0.27780 123. BD*( 1) C 1 - N 17 0.00902 0.06156 124. BD*( 1) C 5 - H 6 0.00229 0.27780 125. BD*( 1) C 5 - H 7 0.00229 0.27780 126. BD*( 1) C 5 - H 8 0.00229 0.27780 127. BD*( 1) C 5 - N 17 0.00902 0.06156 128. BD*( 1) C 9 - H 10 0.00229 0.27780 129. BD*( 1) C 9 - H 11 0.00229 0.27780 130. BD*( 1) C 9 - H 12 0.00229 0.27780 131. BD*( 1) C 9 - N 17 0.00902 0.06156 132. BD*( 1) C 13 - H 14 0.00229 0.27780 133. BD*( 1) C 13 - H 15 0.00229 0.27780 134. BD*( 1) C 13 - H 16 0.00229 0.27780 135. BD*( 1) C 13 - N 17 0.00902 0.06156 ------------------------------- Total Lewis 20.91481 ( 99.5943%) Valence non-Lewis 0.06359 ( 0.3028%) Rydberg non-Lewis 0.02160 ( 0.1029%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 0.50000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0010 0.0011 0.0013 34.7310 34.7310 34.7310 Low frequencies --- 216.9839 316.2350 316.2350 Diagonal vibrational polarizability: 1.3864432 1.3864432 1.3864432 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 A2 T1 T1 Frequencies -- 216.9839 316.1590 316.1590 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0280 0.0609 0.0609 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 0.02 0.00 -0.01 0.01 0.00 2 1 0.20 0.00 -0.20 -0.21 0.03 0.21 0.28 0.02 -0.28 3 1 0.00 -0.20 0.20 -0.03 0.21 -0.21 -0.02 -0.27 0.27 4 1 -0.20 0.20 0.00 0.18 -0.18 0.00 -0.30 0.30 -0.01 5 6 0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 0.01 0.00 6 1 -0.20 0.00 -0.20 0.22 -0.03 0.21 0.28 0.02 0.28 7 1 0.20 -0.20 0.00 -0.18 0.18 0.00 -0.30 0.30 0.01 8 1 0.00 0.20 0.20 0.03 -0.22 -0.21 -0.02 -0.27 -0.27 9 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.01 -0.01 -0.02 10 1 0.00 -0.20 -0.20 -0.03 -0.22 -0.21 0.02 0.03 0.03 11 1 -0.20 0.00 0.20 -0.22 -0.03 0.21 0.07 -0.02 -0.08 12 1 0.20 0.20 0.00 0.18 0.18 0.00 -0.05 -0.06 -0.04 13 6 0.00 0.00 0.00 0.02 0.02 0.00 0.01 -0.01 0.02 14 1 -0.20 -0.20 0.00 -0.18 -0.18 0.00 -0.05 -0.06 0.04 15 1 0.00 0.20 -0.20 0.03 0.22 -0.21 0.02 0.03 -0.03 16 1 0.20 0.00 0.20 0.22 0.03 0.21 0.07 -0.02 0.08 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 316.1590 363.4302 363.4302 Red. masses -- 1.0333 2.3578 2.3578 Frc consts -- 0.0609 0.1835 0.1835 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.13 0.01 0.12 -0.07 0.14 -0.08 2 1 0.03 -0.02 -0.03 -0.17 0.01 0.17 0.01 0.30 0.00 3 1 -0.02 -0.07 0.08 -0.26 -0.08 0.07 -0.14 0.15 -0.15 4 1 -0.06 0.05 0.04 -0.09 0.10 0.25 -0.15 0.14 -0.16 5 6 -0.01 -0.01 -0.02 0.13 -0.01 0.12 0.07 -0.14 -0.08 6 1 0.03 -0.02 0.03 0.17 -0.01 0.17 -0.01 -0.30 0.00 7 1 -0.06 0.05 -0.04 0.09 -0.10 0.25 0.15 -0.14 -0.16 8 1 -0.02 -0.07 -0.08 0.26 0.08 0.07 0.14 -0.15 -0.15 9 6 0.01 0.01 0.00 0.13 0.01 -0.12 0.07 0.14 0.08 10 1 0.02 -0.28 -0.28 0.26 -0.08 -0.07 0.14 0.15 0.15 11 1 -0.27 0.02 0.27 0.17 0.01 -0.17 -0.01 0.30 0.00 12 1 0.30 0.30 -0.01 0.09 0.10 -0.25 0.15 0.14 0.16 13 6 0.01 0.01 0.00 -0.13 -0.01 -0.12 -0.07 -0.14 0.08 14 1 0.30 0.30 0.01 -0.09 -0.10 -0.25 -0.15 -0.14 0.16 15 1 0.02 -0.28 0.28 -0.26 0.08 -0.07 -0.14 -0.15 0.15 16 1 -0.27 0.02 -0.27 -0.17 -0.01 -0.17 0.01 -0.30 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 457.6990 457.6990 457.6990 Red. masses -- 2.3733 2.3733 2.3733 Frc consts -- 0.2929 0.2929 0.2929 IR Inten -- 0.2626 0.2626 0.2626 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.15 0.06 -0.09 0.02 -0.13 -0.11 0.01 0.07 2 1 0.14 0.28 0.12 0.03 0.22 -0.04 -0.16 0.06 0.17 3 1 0.00 0.16 -0.01 -0.13 0.06 -0.21 -0.33 -0.13 -0.02 4 1 -0.01 0.15 -0.02 -0.20 0.00 -0.26 -0.07 0.15 0.25 5 6 -0.09 -0.01 -0.09 -0.12 -0.01 0.12 0.03 0.16 -0.04 6 1 -0.17 -0.02 -0.16 -0.04 0.16 0.03 0.12 0.32 -0.13 7 1 -0.02 0.14 -0.30 -0.20 0.00 0.19 -0.06 0.16 0.05 8 1 -0.29 -0.15 -0.03 -0.20 -0.01 0.20 -0.07 0.15 0.06 9 6 0.06 -0.16 0.06 0.13 0.02 0.09 -0.06 0.00 0.12 10 1 -0.01 -0.16 -0.02 0.26 -0.01 0.20 -0.25 0.14 0.07 11 1 0.14 -0.29 0.12 0.05 0.21 -0.03 -0.16 0.04 0.17 12 1 -0.02 -0.15 -0.03 0.21 0.06 0.13 0.02 -0.14 0.33 13 6 -0.10 0.01 -0.09 0.09 0.05 -0.09 0.08 -0.15 -0.09 14 1 -0.03 -0.14 -0.29 0.21 0.06 -0.20 0.03 -0.15 -0.04 15 1 -0.30 0.15 -0.02 0.19 0.06 -0.21 0.01 -0.14 -0.03 16 1 -0.17 0.01 -0.16 -0.02 0.28 0.02 0.12 -0.23 -0.14 17 7 0.10 0.00 0.11 -0.02 -0.14 0.02 0.11 -0.03 -0.10 10 11 12 A1 T2 T2 Frequencies -- 735.9096 943.2025 943.2025 Red. masses -- 4.0384 2.6876 2.6876 Frc consts -- 1.2886 1.4087 1.4087 IR Inten -- 0.0000 21.4207 21.4207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.07 0.01 -0.04 0.12 0.14 0.14 2 1 -0.15 -0.13 -0.15 -0.17 -0.28 -0.24 0.07 0.01 0.04 3 1 -0.13 -0.15 -0.15 0.22 0.09 0.19 0.14 0.14 0.15 4 1 -0.15 -0.15 -0.13 0.08 -0.09 0.01 0.10 0.06 0.04 5 6 0.15 0.15 -0.15 -0.06 0.02 0.03 0.02 0.04 -0.10 6 1 0.15 0.13 -0.15 -0.19 -0.29 0.24 0.16 0.09 -0.01 7 1 0.15 0.15 -0.13 0.11 -0.06 -0.05 -0.12 -0.17 0.24 8 1 0.13 0.15 -0.15 0.21 0.08 -0.19 0.22 0.23 -0.12 9 6 0.15 -0.15 0.15 0.10 -0.08 0.13 0.04 -0.11 0.06 10 1 0.13 -0.15 0.15 0.07 -0.15 0.03 0.21 -0.12 0.23 11 1 0.15 -0.13 0.15 0.22 -0.21 0.15 -0.11 0.22 -0.14 12 1 0.15 -0.15 0.13 -0.08 0.03 -0.14 0.17 -0.03 0.11 13 6 -0.15 0.15 0.15 0.11 -0.09 -0.14 -0.06 -0.01 -0.02 14 1 -0.15 0.15 0.13 -0.05 0.00 0.10 -0.05 0.19 0.17 15 1 -0.13 0.15 0.15 0.06 -0.14 -0.04 0.29 -0.20 -0.19 16 1 -0.15 0.13 0.15 0.21 -0.19 -0.15 -0.02 0.14 0.18 17 7 0.00 0.00 0.00 -0.12 0.20 0.02 -0.18 -0.10 -0.12 13 14 15 T2 T1 T1 Frequencies -- 943.2025 1080.2973 1080.2973 Red. masses -- 2.6876 1.1939 1.1939 Frc consts -- 1.4087 0.8209 0.8209 IR Inten -- 21.4207 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.04 0.00 0.05 -0.05 0.05 -0.05 0.00 2 1 0.16 0.12 0.00 -0.22 -0.23 -0.11 0.11 0.23 0.22 3 1 0.16 0.18 0.04 0.00 -0.11 0.11 -0.23 -0.11 -0.22 4 1 -0.21 -0.22 -0.30 0.22 0.11 0.23 -0.11 0.11 0.00 5 6 0.13 0.14 -0.10 0.00 0.05 0.05 -0.05 0.05 0.00 6 1 0.00 -0.03 -0.06 -0.22 -0.23 0.11 -0.11 -0.23 0.22 7 1 0.18 0.17 -0.18 0.22 0.11 -0.23 0.11 -0.11 0.00 8 1 0.01 0.02 -0.09 0.00 -0.11 -0.11 0.23 0.11 -0.22 9 6 -0.10 0.06 -0.02 0.00 -0.05 -0.05 0.05 0.05 0.00 10 1 0.21 -0.16 0.09 0.00 0.11 0.11 -0.23 0.11 -0.22 11 1 0.02 0.04 -0.13 -0.22 0.23 -0.11 0.11 -0.23 0.22 12 1 -0.16 0.24 -0.25 0.22 -0.11 0.23 -0.11 -0.11 0.00 13 6 0.07 -0.12 -0.04 0.00 -0.05 0.05 -0.05 -0.05 0.00 14 1 0.24 -0.15 -0.23 0.22 -0.11 -0.23 0.11 0.11 0.00 15 1 0.06 0.00 -0.15 0.00 0.11 -0.11 0.23 -0.11 -0.22 16 1 -0.13 0.19 0.07 -0.22 0.23 0.11 -0.11 0.23 0.22 17 7 -0.09 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1080.2973 1187.7494 1187.7494 Red. masses -- 1.1939 1.3019 1.3019 Frc consts -- 0.8209 1.0821 1.0821 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.05 -0.03 0.07 -0.04 0.06 -0.01 -0.05 2 1 0.11 0.00 -0.11 -0.21 -0.25 -0.18 -0.09 0.03 0.13 3 1 0.23 0.22 0.11 0.10 -0.02 0.18 -0.23 -0.22 -0.13 4 1 -0.11 -0.22 -0.23 0.21 0.03 0.15 0.09 0.22 0.20 5 6 -0.05 0.00 -0.05 0.03 -0.07 -0.04 -0.06 0.01 -0.05 6 1 0.11 0.00 0.11 0.21 0.25 -0.18 0.09 -0.03 0.13 7 1 -0.11 -0.22 0.23 -0.21 -0.03 0.15 -0.09 -0.22 0.20 8 1 0.23 0.22 -0.11 -0.10 0.02 0.18 0.23 0.22 -0.13 9 6 0.05 0.00 -0.05 0.03 0.07 0.04 -0.06 -0.01 0.05 10 1 -0.23 0.22 -0.11 -0.10 -0.02 -0.18 0.23 -0.22 0.13 11 1 -0.11 0.00 0.11 0.21 -0.25 0.18 0.09 0.03 -0.13 12 1 0.11 -0.22 0.23 -0.21 0.03 -0.15 -0.09 0.22 -0.20 13 6 0.05 0.00 0.05 -0.03 -0.07 0.04 0.06 0.01 0.05 14 1 0.11 -0.22 -0.23 0.21 -0.03 -0.15 0.09 -0.22 -0.20 15 1 -0.23 0.22 0.11 0.10 0.02 -0.18 -0.23 0.22 0.13 16 1 -0.11 0.00 -0.11 -0.21 0.25 0.18 -0.09 -0.03 -0.13 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.7043 1305.7043 1305.7043 Red. masses -- 2.0708 2.0708 2.0708 Frc consts -- 2.0800 2.0800 2.0800 IR Inten -- 1.0692 1.0692 1.0692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.09 -0.04 0.09 -0.01 0.07 0.01 0.04 2 1 0.25 0.06 -0.13 -0.14 -0.23 -0.24 0.02 0.03 0.09 3 1 0.16 0.29 -0.01 0.13 0.00 0.26 -0.13 -0.04 -0.12 4 1 -0.16 -0.25 -0.23 0.23 -0.14 0.03 -0.09 0.06 -0.06 5 6 -0.04 0.00 0.07 -0.04 0.09 0.01 0.08 0.02 0.06 6 1 -0.12 -0.04 0.02 -0.15 -0.24 0.24 -0.22 -0.04 -0.17 7 1 0.14 0.05 -0.15 0.24 -0.13 -0.04 0.10 0.26 -0.19 8 1 0.05 -0.08 -0.10 0.13 -0.01 -0.27 -0.20 -0.28 0.05 9 6 -0.06 -0.01 0.08 -0.02 0.09 0.02 0.07 0.04 0.05 10 1 0.18 -0.26 0.08 0.02 -0.13 -0.15 -0.16 0.00 -0.23 11 1 0.19 0.02 -0.20 0.19 -0.20 0.09 0.11 -0.14 0.19 12 1 -0.07 0.27 -0.21 -0.19 0.01 -0.08 -0.21 -0.10 -0.09 13 6 -0.04 -0.04 0.08 -0.02 0.09 -0.01 0.09 0.03 0.06 14 1 0.22 -0.02 -0.17 -0.18 0.00 0.07 -0.02 -0.29 -0.16 15 1 0.07 0.11 -0.19 0.01 -0.11 0.15 -0.23 0.24 0.16 16 1 -0.19 0.13 0.09 0.18 -0.19 -0.10 -0.13 -0.07 -0.26 17 7 0.11 0.04 -0.19 0.07 -0.21 -0.01 -0.18 -0.06 -0.12 22 23 24 T2 T2 T2 Frequencies -- 1455.8491 1455.8491 1455.8491 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4266 1.4266 1.4266 IR Inten -- 5.9126 5.9126 5.9126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.01 -0.02 -0.02 0.03 0.02 0.03 2 1 0.17 0.34 0.16 0.04 0.13 0.08 -0.09 -0.19 -0.08 3 1 0.34 0.17 0.15 0.11 0.04 0.06 -0.21 -0.09 -0.11 4 1 0.15 0.16 0.33 0.06 0.08 0.14 -0.11 -0.08 -0.20 5 6 0.01 0.01 0.00 -0.04 -0.05 0.04 0.03 0.02 -0.02 6 1 -0.06 -0.08 0.02 0.17 0.36 -0.18 -0.08 -0.18 0.08 7 1 -0.03 -0.02 0.06 0.16 0.18 -0.36 -0.11 -0.08 0.19 8 1 -0.09 -0.06 0.03 0.35 0.17 -0.16 -0.19 -0.08 0.11 9 6 -0.04 0.04 -0.03 0.00 0.01 -0.01 -0.03 0.03 -0.04 10 1 0.31 -0.16 0.13 0.04 -0.01 0.02 0.27 -0.11 0.14 11 1 0.16 -0.32 0.15 0.01 -0.05 0.04 0.12 -0.26 0.12 12 1 0.13 -0.15 0.30 0.02 -0.04 0.06 0.14 -0.12 0.27 13 6 0.02 -0.01 -0.01 -0.03 0.04 0.03 -0.04 0.03 0.04 14 1 -0.05 0.03 0.09 0.12 -0.15 -0.28 0.15 -0.13 -0.29 15 1 -0.11 0.07 0.05 0.27 -0.14 -0.12 0.29 -0.12 -0.15 16 1 -0.07 0.11 0.03 0.14 -0.29 -0.15 0.12 -0.27 -0.13 17 7 -0.02 0.00 -0.04 -0.04 -0.01 0.02 -0.01 0.04 0.00 25 26 27 T1 T1 T1 Frequencies -- 1489.8114 1489.8114 1489.8114 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3647 1.3647 1.3647 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 -0.02 0.00 0.02 0.02 -0.02 0.00 2 1 -0.06 0.14 0.18 0.25 0.00 -0.26 -0.19 -0.14 0.07 3 1 0.00 -0.25 0.25 -0.14 0.07 -0.19 0.14 0.19 -0.07 4 1 0.07 -0.19 -0.14 0.18 -0.06 0.14 -0.26 0.25 0.00 5 6 0.00 0.02 0.02 -0.02 0.00 -0.02 -0.02 0.02 0.00 6 1 -0.07 0.14 -0.19 0.26 0.00 0.26 0.18 0.14 0.07 7 1 0.07 -0.19 0.14 0.19 -0.07 -0.14 0.25 -0.25 0.00 8 1 0.00 -0.25 -0.25 -0.14 0.07 0.19 -0.14 -0.19 -0.07 9 6 0.00 -0.02 -0.02 0.02 0.00 -0.02 0.02 0.02 0.00 10 1 0.00 0.26 0.26 0.14 0.06 0.18 0.14 -0.19 -0.07 11 1 -0.07 -0.14 0.19 -0.25 0.00 0.25 -0.19 0.14 0.07 12 1 0.07 0.19 -0.14 -0.19 -0.07 -0.14 -0.25 -0.25 0.00 13 6 0.00 -0.02 0.02 0.02 0.00 0.02 -0.02 -0.02 0.00 14 1 0.06 0.19 0.14 -0.19 -0.07 0.14 0.26 0.26 0.00 15 1 0.00 0.25 -0.26 0.14 0.07 -0.19 -0.14 0.19 -0.07 16 1 -0.07 -0.14 -0.19 -0.25 0.00 -0.25 0.19 -0.14 0.07 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1504.1503 1504.1503 1509.3674 Red. masses -- 1.0342 1.0342 1.1746 Frc consts -- 1.3786 1.3786 1.5766 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.01 0.02 -0.01 0.04 0.04 0.04 2 1 -0.23 0.03 0.26 0.12 0.17 0.03 -0.11 -0.24 -0.11 3 1 0.13 -0.10 0.22 -0.11 -0.24 0.14 -0.24 -0.11 -0.11 4 1 -0.16 0.02 -0.16 0.21 -0.26 -0.06 -0.11 -0.11 -0.24 5 6 -0.02 0.00 -0.02 0.01 -0.02 -0.01 -0.04 -0.04 0.04 6 1 0.23 -0.03 0.26 -0.12 -0.17 0.03 0.11 0.24 -0.11 7 1 0.16 -0.02 -0.16 -0.21 0.26 -0.06 0.11 0.11 -0.24 8 1 -0.13 0.10 0.22 0.11 0.24 0.14 0.24 0.11 -0.11 9 6 -0.02 0.00 0.02 0.01 0.02 0.01 -0.04 0.04 -0.04 10 1 -0.13 -0.10 -0.22 0.11 -0.24 -0.14 0.24 -0.11 0.11 11 1 0.23 0.03 -0.26 -0.12 0.17 -0.03 0.11 -0.24 0.11 12 1 0.16 0.02 0.16 -0.21 -0.26 0.06 0.11 -0.11 0.24 13 6 0.02 0.00 0.02 -0.01 -0.02 0.01 0.04 -0.04 -0.04 14 1 -0.16 -0.02 0.16 0.21 0.26 0.06 -0.11 0.11 0.24 15 1 0.13 0.10 -0.22 -0.11 0.24 -0.14 -0.24 0.11 0.11 16 1 -0.23 -0.03 -0.26 0.12 -0.17 -0.03 -0.11 0.24 0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1534.6273 1534.6273 1534.6273 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4678 1.4678 1.4678 IR Inten -- 53.1822 53.1822 53.1822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.02 -0.01 0.00 -0.01 0.01 0.01 2 1 0.16 -0.14 -0.30 -0.21 -0.13 0.09 0.17 0.12 -0.05 3 1 -0.08 0.24 -0.31 0.17 0.16 0.00 -0.13 -0.13 0.02 4 1 0.06 0.15 0.23 -0.24 0.21 -0.03 0.20 -0.17 0.02 5 6 0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 0.01 -0.01 6 1 -0.09 0.01 -0.11 -0.05 -0.22 0.16 0.29 0.04 0.25 7 1 -0.07 0.02 0.06 -0.16 0.29 -0.15 0.26 -0.11 -0.16 8 1 0.07 -0.02 -0.09 0.08 0.31 0.24 -0.20 -0.01 0.18 9 6 -0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.00 10 1 -0.18 0.03 -0.14 0.01 0.27 0.28 -0.14 0.15 0.03 11 1 0.25 -0.05 -0.21 -0.06 -0.18 0.23 0.17 -0.13 -0.05 12 1 0.23 0.12 0.13 0.04 0.22 -0.19 0.21 0.19 0.01 13 6 0.00 -0.02 0.01 -0.01 0.00 0.01 -0.02 -0.01 -0.01 14 1 0.10 0.25 0.17 0.12 0.14 0.02 0.27 0.12 -0.16 15 1 -0.03 0.29 -0.26 -0.08 0.12 -0.04 -0.21 0.02 0.17 16 1 0.00 -0.20 -0.20 0.09 -0.09 0.01 0.30 -0.06 0.25 17 7 -0.02 -0.03 0.04 0.01 -0.04 -0.02 -0.05 0.00 -0.02 34 35 36 T2 T2 T2 Frequencies -- 3088.2373 3088.2373 3088.2373 Red. masses -- 1.0301 1.0301 1.0301 Frc consts -- 5.7880 5.7880 5.7880 IR Inten -- 1.0706 1.0706 1.0706 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 2 1 -0.17 0.18 -0.17 -0.16 0.17 -0.16 -0.17 0.17 -0.17 3 1 0.18 -0.17 -0.17 0.17 -0.16 -0.16 0.17 -0.16 -0.16 4 1 -0.17 -0.17 0.18 -0.16 -0.16 0.17 -0.16 -0.16 0.17 5 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 6 1 -0.16 0.17 0.16 0.17 -0.18 -0.17 -0.17 0.18 0.17 7 1 -0.16 -0.16 -0.17 0.17 0.17 0.18 -0.16 -0.16 -0.17 8 1 0.17 -0.16 0.16 -0.18 0.17 -0.17 0.17 -0.16 0.16 9 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 10 1 0.18 0.17 -0.17 0.17 0.16 -0.16 -0.17 -0.16 0.16 11 1 -0.17 -0.18 -0.17 -0.16 -0.17 -0.16 0.17 0.18 0.17 12 1 -0.17 0.17 0.18 -0.16 0.16 0.17 0.16 -0.16 -0.17 13 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 14 1 -0.16 0.16 -0.16 0.17 -0.17 0.18 0.16 -0.16 0.17 15 1 0.17 0.16 0.16 -0.18 -0.17 -0.17 -0.17 -0.16 -0.16 16 1 -0.16 -0.17 0.16 0.17 0.18 -0.17 0.17 0.18 -0.17 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.4174 3190.1785 3190.1785 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8271 6.6484 6.6484 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.03 0.03 0.03 0.00 -0.03 2 1 -0.16 0.17 -0.16 -0.20 0.21 -0.20 0.01 0.00 0.00 3 1 0.17 -0.16 -0.16 0.00 0.00 0.01 -0.21 0.20 0.20 4 1 -0.16 -0.16 0.17 0.20 0.20 -0.21 -0.20 -0.20 0.21 5 6 -0.01 -0.01 0.01 0.00 -0.03 -0.03 0.03 0.00 0.03 6 1 0.16 -0.17 -0.16 -0.20 0.21 0.20 0.01 0.00 0.00 7 1 0.16 0.16 0.17 0.20 0.20 0.21 -0.20 -0.20 -0.21 8 1 -0.17 0.16 -0.16 0.00 0.00 -0.01 -0.21 0.20 -0.20 9 6 -0.01 0.01 -0.01 0.00 0.03 0.03 -0.03 0.00 0.03 10 1 -0.17 -0.16 0.16 0.00 0.01 0.00 0.21 0.20 -0.20 11 1 0.16 0.17 0.16 -0.20 -0.21 -0.20 0.00 0.00 0.01 12 1 0.16 -0.16 -0.17 0.20 -0.20 -0.21 0.20 -0.20 -0.21 13 6 0.01 -0.01 -0.01 0.00 0.03 -0.03 -0.03 0.00 -0.03 14 1 -0.16 0.16 -0.17 0.20 -0.20 0.21 0.20 -0.20 0.21 15 1 0.17 0.16 0.16 0.00 0.01 0.00 0.21 0.20 0.20 16 1 -0.16 -0.17 0.16 -0.20 -0.21 0.20 0.00 0.00 -0.01 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3190.1785 3191.0131 3191.0131 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6484 6.6593 6.6593 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 -0.03 0.00 0.03 -0.02 0.04 -0.02 2 1 -0.20 0.21 -0.20 0.00 -0.01 0.01 0.23 -0.24 0.23 3 1 -0.21 0.20 0.20 0.21 -0.21 -0.20 0.12 -0.10 -0.11 4 1 0.01 0.00 0.00 0.19 0.20 -0.21 -0.13 -0.12 0.13 5 6 -0.03 0.03 0.00 0.03 0.00 0.03 0.02 -0.04 -0.02 6 1 0.20 -0.21 -0.20 0.00 0.01 0.01 -0.23 0.24 0.23 7 1 0.00 0.01 0.00 -0.19 -0.20 -0.21 0.13 0.12 0.13 8 1 0.21 -0.20 0.20 -0.21 0.21 -0.20 -0.12 0.10 -0.11 9 6 0.03 0.03 0.00 0.03 0.00 -0.03 0.02 0.04 0.02 10 1 -0.21 -0.20 0.20 -0.21 -0.21 0.20 -0.12 -0.10 0.11 11 1 -0.20 -0.21 -0.20 0.00 -0.01 -0.01 -0.23 -0.24 -0.23 12 1 0.00 0.01 0.00 -0.19 0.20 0.21 0.13 -0.12 -0.13 13 6 -0.03 -0.03 0.00 -0.03 0.00 -0.03 -0.02 -0.04 0.02 14 1 -0.01 0.00 0.00 0.19 -0.20 0.21 -0.13 0.12 -0.13 15 1 0.21 0.20 0.20 0.21 0.21 0.20 0.12 0.10 0.11 16 1 0.20 0.21 -0.20 0.00 0.01 -0.01 0.23 0.24 -0.23 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3195.1493 3195.1493 3195.1493 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6691 6.6691 6.6691 IR Inten -- 0.7820 0.7820 0.7820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 -0.02 -0.02 0.04 0.02 -0.04 0.02 2 1 0.10 -0.11 0.11 -0.13 0.13 -0.12 -0.23 0.24 -0.23 3 1 0.24 -0.23 -0.23 0.11 -0.11 -0.10 -0.13 0.12 0.13 4 1 0.13 0.14 -0.14 0.22 0.22 -0.23 0.12 0.11 -0.12 5 6 -0.04 0.02 -0.02 0.02 0.02 0.04 0.02 -0.04 -0.02 6 1 0.12 -0.12 -0.12 0.11 -0.11 -0.11 -0.23 0.24 0.23 7 1 0.10 0.11 0.11 -0.23 -0.23 -0.25 0.12 0.11 0.12 8 1 0.23 -0.22 0.22 -0.14 0.14 -0.13 -0.13 0.12 -0.13 9 6 -0.04 -0.02 0.02 -0.02 0.02 0.04 -0.02 -0.04 -0.02 10 1 0.25 0.24 -0.24 0.11 0.11 -0.10 0.12 0.11 -0.12 11 1 0.11 0.12 0.12 -0.13 -0.13 -0.12 0.23 0.24 0.23 12 1 0.12 -0.13 -0.13 0.22 -0.22 -0.23 -0.13 0.12 0.13 13 6 -0.04 -0.02 -0.02 0.02 -0.02 0.04 -0.02 -0.04 0.02 14 1 0.10 -0.11 0.11 -0.24 0.24 -0.25 -0.12 0.11 -0.12 15 1 0.23 0.22 0.22 -0.14 -0.14 -0.13 0.12 0.11 0.12 16 1 0.13 0.13 -0.13 0.12 0.12 -0.11 0.22 0.24 -0.22 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 -- 390.85144 390.85144 390.85144 X -0.44721 0.89443 0.00000 Y 0.89443 0.44721 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22160 0.22160 0.22160 Rotational constants (GHZ): 4.61746 4.61746 4.61746 Zero-point vibrational energy 431978.2 (Joules/Mol) 103.24526 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 312.19 454.88 454.88 454.88 522.89 (Kelvin) 522.89 658.53 658.53 658.53 1058.81 1357.06 1357.06 1357.06 1554.30 1554.30 1554.30 1708.90 1708.90 1878.61 1878.61 1878.61 2094.64 2094.64 2094.64 2143.50 2143.50 2143.50 2164.13 2164.13 2171.64 2207.98 2207.98 2207.98 4443.28 4443.28 4443.28 4453.61 4589.95 4589.95 4589.95 4591.15 4591.15 4597.10 4597.10 4597.10 Zero-point correction= 0.164532 (Hartree/Particle) Thermal correction to Energy= 0.171011 Thermal correction to Enthalpy= 0.171955 Thermal correction to Gibbs Free Energy= 0.138164 Sum of electronic and zero-point Energies= -214.016795 Sum of electronic and thermal Energies= -214.010316 Sum of electronic and thermal Enthalpies= -214.009372 Sum of electronic and thermal Free Energies= -214.043163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.311 24.594 71.120 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.534 18.632 11.640 Vibration 1 0.646 1.815 1.984 Vibration 2 0.703 1.643 1.330 Vibration 3 0.703 1.643 1.330 Vibration 4 0.703 1.643 1.330 Vibration 5 0.737 1.548 1.107 Vibration 6 0.737 1.548 1.107 Vibration 7 0.816 1.344 0.773 Vibration 8 0.816 1.344 0.773 Vibration 9 0.816 1.344 0.773 Q Log10(Q) Ln(Q) Total Bot 0.281319D-63 -63.550801 -146.331127 Total V=0 0.134403D+13 12.128408 27.926692 Vib (Bot) 0.153943D-74 -74.812640 -172.262469 Vib (Bot) 1 0.912751D+00 -0.039647 -0.091292 Vib (Bot) 2 0.595941D+00 -0.224797 -0.517614 Vib (Bot) 3 0.595941D+00 -0.224797 -0.517614 Vib (Bot) 4 0.595941D+00 -0.224797 -0.517614 Vib (Bot) 5 0.503180D+00 -0.298277 -0.686808 Vib (Bot) 6 0.503180D+00 -0.298277 -0.686808 Vib (Bot) 7 0.372322D+00 -0.429081 -0.987997 Vib (Bot) 8 0.372322D+00 -0.429081 -0.987997 Vib (Bot) 9 0.372322D+00 -0.429081 -0.987997 Vib (V=0) 0.735478D+01 0.866570 1.995350 Vib (V=0) 1 0.154073D+01 0.187726 0.432255 Vib (V=0) 2 0.127791D+01 0.106501 0.245227 Vib (V=0) 3 0.127791D+01 0.106501 0.245227 Vib (V=0) 4 0.127791D+01 0.106501 0.245227 Vib (V=0) 5 0.120936D+01 0.082555 0.190090 Vib (V=0) 6 0.120936D+01 0.082555 0.190090 Vib (V=0) 7 0.112340D+01 0.050533 0.116357 Vib (V=0) 8 0.112340D+01 0.050533 0.116357 Vib (V=0) 9 0.112340D+01 0.050533 0.116357 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728925D+04 3.862683 8.894156 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008934 -0.000008934 -0.000008934 2 1 -0.000007474 0.000077351 -0.000007474 3 1 0.000077351 -0.000007474 -0.000007474 4 1 -0.000007474 -0.000007474 0.000077351 5 6 0.000008934 0.000008934 -0.000008934 6 1 0.000007474 -0.000077351 -0.000007474 7 1 0.000007474 0.000007474 0.000077351 8 1 -0.000077351 0.000007474 -0.000007474 9 6 0.000008934 -0.000008934 0.000008934 10 1 -0.000077351 -0.000007474 0.000007474 11 1 0.000007474 0.000077351 0.000007474 12 1 0.000007474 -0.000007474 -0.000077351 13 6 -0.000008934 0.000008934 0.000008934 14 1 -0.000007474 0.000007474 -0.000077351 15 1 0.000077351 0.000007474 0.000007474 16 1 -0.000007474 -0.000077351 0.000007474 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077351 RMS 0.000038117 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 --- 0.00180 0.00401 0.00401 0.00401 0.01091 Eigenvalues --- 0.01091 0.01729 0.01729 0.01729 0.05314 Eigenvalues --- 0.06415 0.06415 0.06415 0.06915 0.06915 Eigenvalues --- 0.06915 0.07931 0.07931 0.10849 0.10849 Eigenvalues --- 0.10849 0.11251 0.11251 0.11251 0.13278 Eigenvalues --- 0.13278 0.19526 0.19526 0.19526 0.23888 Eigenvalues --- 0.42321 0.42321 0.42321 0.61516 0.66963 Eigenvalues --- 0.66963 0.66963 0.77941 0.77941 0.77941 Eigenvalues --- 0.90665 0.90665 0.90665 0.94138 0.94138 Angle between quadratic step and forces= 39.27 degrees. ClnCor: largest displacement from symmetrization is 2.02D-10 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.64682 -0.00001 0.00000 0.00008 0.00008 1.64691 Y1 1.64682 -0.00001 0.00000 0.00008 0.00008 1.64691 Z1 1.64682 -0.00001 0.00000 0.00008 0.00008 1.64691 X2 2.82767 -0.00001 0.00000 0.00029 0.00029 2.82796 Y2 0.44045 0.00008 0.00000 0.00072 0.00072 0.44116 Z2 2.82767 -0.00001 0.00000 0.00029 0.00029 2.82796 X3 0.44045 0.00008 0.00000 0.00072 0.00072 0.44116 Y3 2.82767 -0.00001 0.00000 0.00029 0.00029 2.82796 Z3 2.82767 -0.00001 0.00000 0.00029 0.00029 2.82796 X4 2.82767 -0.00001 0.00000 0.00029 0.00029 2.82796 Y4 2.82767 -0.00001 0.00000 0.00029 0.00029 2.82796 Z4 0.44045 0.00008 0.00000 0.00072 0.00072 0.44116 X5 -1.64682 0.00001 0.00000 -0.00008 -0.00008 -1.64691 Y5 -1.64682 0.00001 0.00000 -0.00008 -0.00008 -1.64691 Z5 1.64682 -0.00001 0.00000 0.00008 0.00008 1.64691 X6 -2.82767 0.00001 0.00000 -0.00029 -0.00029 -2.82796 Y6 -0.44045 -0.00008 0.00000 -0.00072 -0.00072 -0.44116 Z6 2.82767 -0.00001 0.00000 0.00029 0.00029 2.82796 X7 -2.82767 0.00001 0.00000 -0.00029 -0.00029 -2.82796 Y7 -2.82767 0.00001 0.00000 -0.00029 -0.00029 -2.82796 Z7 0.44045 0.00008 0.00000 0.00072 0.00072 0.44116 X8 -0.44045 -0.00008 0.00000 -0.00072 -0.00072 -0.44116 Y8 -2.82767 0.00001 0.00000 -0.00029 -0.00029 -2.82796 Z8 2.82767 -0.00001 0.00000 0.00029 0.00029 2.82796 X9 -1.64682 0.00001 0.00000 -0.00008 -0.00008 -1.64691 Y9 1.64682 -0.00001 0.00000 0.00008 0.00008 1.64691 Z9 -1.64682 0.00001 0.00000 -0.00008 -0.00008 -1.64691 X10 -0.44045 -0.00008 0.00000 -0.00072 -0.00072 -0.44116 Y10 2.82767 -0.00001 0.00000 0.00029 0.00029 2.82796 Z10 -2.82767 0.00001 0.00000 -0.00029 -0.00029 -2.82796 X11 -2.82767 0.00001 0.00000 -0.00029 -0.00029 -2.82796 Y11 0.44045 0.00008 0.00000 0.00072 0.00072 0.44116 Z11 -2.82767 0.00001 0.00000 -0.00029 -0.00029 -2.82796 X12 -2.82767 0.00001 0.00000 -0.00029 -0.00029 -2.82796 Y12 2.82767 -0.00001 0.00000 0.00029 0.00029 2.82796 Z12 -0.44045 -0.00008 0.00000 -0.00072 -0.00072 -0.44116 X13 1.64682 -0.00001 0.00000 0.00008 0.00008 1.64691 Y13 -1.64682 0.00001 0.00000 -0.00008 -0.00008 -1.64691 Z13 -1.64682 0.00001 0.00000 -0.00008 -0.00008 -1.64691 X14 2.82767 -0.00001 0.00000 0.00029 0.00029 2.82796 Y14 -2.82767 0.00001 0.00000 -0.00029 -0.00029 -2.82796 Z14 -0.44045 -0.00008 0.00000 -0.00072 -0.00072 -0.44116 X15 0.44045 0.00008 0.00000 0.00072 0.00072 0.44116 Y15 -2.82767 0.00001 0.00000 -0.00029 -0.00029 -2.82796 Z15 -2.82767 0.00001 0.00000 -0.00029 -0.00029 -2.82796 X16 2.82767 -0.00001 0.00000 0.00029 0.00029 2.82796 Y16 -0.44045 -0.00008 0.00000 -0.00072 -0.00072 -0.44116 Z16 -2.82767 0.00001 0.00000 -0.00029 -0.00029 -2.82796 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000716 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-3.020804D-07 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,full) geom=con nectivity||[N(CH3)4] cation frequency mo nbo||1,1|C,0.871461,0.871461, 0.871461|H,1.496341,0.233074,1.496341|H,0.233074,1.496341,1.496341|H,1 .496341,1.496341,0.233074|C,-0.871461,-0.871461,0.871461|H,-1.496341,- 0.233074,1.496341|H,-1.496341,-1.496341,0.233074|H,-0.233074,-1.496341 ,1.496341|C,-0.871461,0.871461,-0.871461|H,-0.233074,1.496341,-1.49634 1|H,-1.496341,0.233074,-1.496341|H,-1.496341,1.496341,-0.233074|C,0.87 1461,-0.871461,-0.871461|H,1.496341,-1.496341,-0.233074|H,0.233074,-1. 496341,-1.496341|H,1.496341,-0.233074,-1.496341|N,0.,0.,0.||Version=EM 64W-G09RevD.01|State=1-A1|HF=-214.1813267|S2=0.|S2-1=0.|S2A=0.|RMSD=2. 161e-009|RMSF=3.812e-005|ZeroPoint=0.1645318|Thermal=0.1710109|Dipole= 0.,0.,0.|DipoleDeriv=0.1905293,0.1200488,0.1200488,0.1200488,0.1905293 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Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 16:08:10 2019.