Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6672. 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 23-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\lj4717\Desktop\MINI PROJECT\freq_mini1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq ub3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,116=2,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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; ---------- freq_mini1 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N 0. 0. 0. C -0.88244 -0.88244 0.88244 C 0.88244 0.88244 0.88244 H 1.48689 0.19023 1.48689 C 0.88244 -0.88244 -0.88244 H 0.19023 -1.48689 -1.48689 H 1.48689 -0.19023 -1.48689 H 1.48689 -1.48689 -0.19023 C -0.88244 0.88244 -0.88244 H -1.48689 1.48689 -0.19023 H -0.19023 1.48689 -1.48689 H -1.48689 0.19023 -1.48689 H -1.48689 -1.48689 0.19023 H -1.48689 -0.19023 1.48689 H -0.19023 -1.48689 1.48689 H 1.48689 1.48689 0.19023 H 0.19023 1.48689 1.48689 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 7 0 0.000000 0.000000 0.000000 2 6 0 -0.882437 -0.882437 0.882437 3 6 0 0.882437 0.882437 0.882437 4 1 0 1.486891 0.190229 1.486891 5 6 0 0.882437 -0.882437 -0.882437 6 1 0 0.190229 -1.486891 -1.486891 7 1 0 1.486891 -0.190229 -1.486891 8 1 0 1.486891 -1.486891 -0.190229 9 6 0 -0.882437 0.882437 -0.882437 10 1 0 -1.486891 1.486891 -0.190229 11 1 0 -0.190229 1.486891 -1.486891 12 1 0 -1.486891 0.190229 -1.486891 13 1 0 -1.486891 -1.486891 0.190229 14 1 0 -1.486891 -0.190229 1.486891 15 1 0 -0.190229 -1.486891 1.486891 16 1 0 1.486891 1.486891 0.190229 17 1 0 0.190229 1.486891 1.486891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528426 0.000000 3 C 1.528426 2.495909 0.000000 4 H 2.111368 2.670148 1.099946 0.000000 5 C 1.528426 2.495909 2.495909 2.670148 0.000000 6 H 2.111368 2.670148 3.421488 3.652046 1.099946 7 H 2.111368 3.421488 2.670148 2.998021 1.099946 8 H 2.111368 2.670148 2.670148 2.371806 1.099946 9 C 1.528426 2.495909 2.495909 3.421488 2.495909 10 H 2.111368 2.670148 2.670148 3.652046 3.421488 11 H 2.111368 3.421488 2.670148 3.652046 2.670148 12 H 2.111368 2.670148 3.421488 4.205563 2.670148 13 H 2.111368 1.099946 3.421488 3.652046 2.670148 14 H 2.111368 1.099946 2.670148 2.998021 3.421488 15 H 2.111368 1.099946 2.670148 2.371806 2.670148 16 H 2.111368 3.421488 1.099946 1.833757 2.670148 17 H 2.111368 2.670148 1.099946 1.833757 3.421488 6 7 8 9 10 6 H 0.000000 7 H 1.833757 0.000000 8 H 1.833757 1.833757 0.000000 9 C 2.670148 2.670148 3.421488 0.000000 10 H 3.652046 3.652046 4.205563 1.099946 0.000000 11 H 2.998021 2.371806 3.652046 1.099946 1.833757 12 H 2.371806 2.998021 3.652046 1.099946 1.833757 13 H 2.371806 3.652046 2.998021 2.670148 2.998021 14 H 3.652046 4.205563 3.652046 2.670148 2.371806 15 H 2.998021 3.652046 2.371806 3.421488 3.652046 16 H 3.652046 2.371806 2.998021 2.670148 2.998021 17 H 4.205563 3.652046 3.652046 2.670148 2.371806 11 12 13 14 15 11 H 0.000000 12 H 1.833757 0.000000 13 H 3.652046 2.371806 0.000000 14 H 3.652046 2.998021 1.833757 0.000000 15 H 4.205563 3.652046 1.833757 1.833757 0.000000 16 H 2.371806 3.652046 4.205563 3.652046 3.652046 17 H 2.998021 3.652046 3.652046 2.371806 2.998021 16 17 16 H 0.000000 17 H 1.833757 0.000000 Stoichiometry C4H12N(2) 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.882437 0.882437 0.882437 3 6 0 -0.882437 -0.882437 0.882437 4 1 0 -1.486891 -0.190229 1.486891 5 6 0 -0.882437 0.882437 -0.882437 6 1 0 -0.190229 1.486891 -1.486891 7 1 0 -1.486891 0.190229 -1.486891 8 1 0 -1.486891 1.486891 -0.190229 9 6 0 0.882437 -0.882437 -0.882437 10 1 0 1.486891 -1.486891 -0.190229 11 1 0 0.190229 -1.486891 -1.486891 12 1 0 1.486891 -0.190229 -1.486891 13 1 0 1.486891 1.486891 0.190229 14 1 0 1.486891 0.190229 1.486891 15 1 0 0.190229 1.486891 1.486891 16 1 0 -1.486891 -1.486891 0.190229 17 1 0 -0.190229 -1.486891 1.486891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5654345 4.5654345 4.5654345 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.8182324916 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. NBasis= 135 RedAO= T EigKep= 5.40D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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) (A1) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (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) (T2) (T2) (T2) (A2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) 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) (T2) (T2) (T2) (E) (E) (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) (T2) (T2) (T2) (A2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 2-A1. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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) = -214.247784532 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 22 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 22 NOB= 21 NVA= 113 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=52710795. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 4.07D-14 8.33D-09 XBig12= 3.53D+02 1.35D+01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 4.07D-14 8.33D-09 XBig12= 3.29D+01 1.40D+00. 12 vectors produced by pass 2 Test12= 4.07D-14 8.33D-09 XBig12= 4.45D+00 9.66D-01. 12 vectors produced by pass 3 Test12= 4.07D-14 8.33D-09 XBig12= 3.29D-01 1.87D-01. 12 vectors produced by pass 4 Test12= 4.07D-14 8.33D-09 XBig12= 6.02D-03 1.08D-02. 12 vectors produced by pass 5 Test12= 4.07D-14 8.33D-09 XBig12= 1.31D-04 1.88D-03. 12 vectors produced by pass 6 Test12= 4.07D-14 8.33D-09 XBig12= 4.61D-06 3.12D-04. 12 vectors produced by pass 7 Test12= 4.07D-14 8.33D-09 XBig12= 7.08D-08 5.65D-05. 8 vectors produced by pass 8 Test12= 4.07D-14 8.33D-09 XBig12= 1.19D-09 5.73D-06. 3 vectors produced by pass 9 Test12= 4.07D-14 8.33D-09 XBig12= 1.19D-11 5.03D-07. 3 vectors produced by pass 10 Test12= 4.07D-14 8.33D-09 XBig12= 9.45D-14 5.48D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 110 with 12 vectors. Isotropic polarizability for W= 0.000000 93.87 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) (A1) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (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) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (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) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (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) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (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 2-A1. Alpha occ. eigenvalues -- -14.42786 -10.21080 -10.21080 -10.21080 -10.21078 Alpha occ. eigenvalues -- -0.97674 -0.71717 -0.71717 -0.71717 -0.60001 Alpha occ. eigenvalues -- -0.48996 -0.48996 -0.48996 -0.42255 -0.42255 Alpha occ. eigenvalues -- -0.38159 -0.38159 -0.38159 -0.37519 -0.37519 Alpha occ. eigenvalues -- -0.37519 -0.00108 Alpha virt. eigenvalues -- 0.10884 0.10884 0.10884 0.11338 0.15228 Alpha virt. eigenvalues -- 0.15228 0.15228 0.16902 0.16902 0.16902 Alpha virt. eigenvalues -- 0.17861 0.17861 0.21808 0.21808 0.21808 Alpha virt. eigenvalues -- 0.48680 0.48680 0.48680 0.48755 0.48755 Alpha virt. eigenvalues -- 0.55201 0.61950 0.61950 0.61950 0.75350 Alpha virt. eigenvalues -- 0.75350 0.75350 0.79942 0.79942 0.79942 Alpha virt. eigenvalues -- 0.85964 0.87032 0.87032 0.87032 0.90887 Alpha virt. eigenvalues -- 0.91456 0.91456 0.91456 0.92457 0.92457 Alpha virt. eigenvalues -- 0.95868 0.95868 0.95868 1.23621 1.23621 Alpha virt. eigenvalues -- 1.48142 1.48142 1.48142 1.51133 1.51133 Alpha virt. eigenvalues -- 1.51133 1.78185 1.81364 1.81364 1.81364 Alpha virt. eigenvalues -- 1.87615 1.87615 1.91525 1.91525 1.91525 Alpha virt. eigenvalues -- 1.99646 1.99646 1.99646 2.02097 2.03069 Alpha virt. eigenvalues -- 2.03069 2.03069 2.07274 2.07274 2.07274 Alpha virt. eigenvalues -- 2.07704 2.07704 2.10917 2.30572 2.30572 Alpha virt. eigenvalues -- 2.30572 2.44199 2.44199 2.44199 2.58574 Alpha virt. eigenvalues -- 2.58574 2.58574 2.58971 2.62809 2.62809 Alpha virt. eigenvalues -- 2.65749 2.65749 2.65749 2.82397 2.82397 Alpha virt. eigenvalues -- 2.82397 2.88423 2.88423 2.90997 2.90997 Alpha virt. eigenvalues -- 2.90997 3.14920 3.22981 3.22981 3.22981 Alpha virt. eigenvalues -- 3.37844 3.37844 3.37844 3.42518 3.42518 Alpha virt. eigenvalues -- 3.42518 3.47333 3.47333 4.14252 4.51216 Alpha virt. eigenvalues -- 4.52512 4.52512 4.52512 Beta occ. eigenvalues -- -14.42537 -10.20880 -10.20880 -10.20880 -10.20878 Beta occ. eigenvalues -- -0.97401 -0.71307 -0.71307 -0.71307 -0.59064 Beta occ. eigenvalues -- -0.48372 -0.48372 -0.48372 -0.42034 -0.42034 Beta occ. eigenvalues -- -0.37951 -0.37951 -0.37951 -0.37005 -0.37005 Beta occ. eigenvalues -- -0.37005 Beta virt. eigenvalues -- 0.05391 0.11752 0.11752 0.11752 0.11804 Beta virt. eigenvalues -- 0.15833 0.15833 0.15833 0.18135 0.18135 Beta virt. eigenvalues -- 0.18255 0.18255 0.18255 0.22195 0.22195 Beta virt. eigenvalues -- 0.22195 0.49119 0.49119 0.49220 0.49220 Beta virt. eigenvalues -- 0.49220 0.55893 0.62307 0.62307 0.62307 Beta virt. eigenvalues -- 0.75630 0.75630 0.75630 0.80013 0.80013 Beta virt. eigenvalues -- 0.80013 0.86652 0.87138 0.87138 0.87138 Beta virt. eigenvalues -- 0.91553 0.91874 0.91874 0.91874 0.92607 Beta virt. eigenvalues -- 0.92607 0.96610 0.96610 0.96610 1.24029 Beta virt. eigenvalues -- 1.24029 1.48345 1.48345 1.48345 1.51719 Beta virt. eigenvalues -- 1.51719 1.51719 1.78434 1.81815 1.81815 Beta virt. eigenvalues -- 1.81815 1.87759 1.87759 1.91693 1.91693 Beta virt. eigenvalues -- 1.91693 1.99805 1.99805 1.99805 2.02200 Beta virt. eigenvalues -- 2.03584 2.03584 2.03584 2.07432 2.07432 Beta virt. eigenvalues -- 2.07432 2.08045 2.08045 2.11584 2.30852 Beta virt. eigenvalues -- 2.30852 2.30852 2.44431 2.44431 2.44431 Beta virt. eigenvalues -- 2.59131 2.59131 2.59131 2.59663 2.62921 Beta virt. eigenvalues -- 2.62921 2.66097 2.66097 2.66097 2.82652 Beta virt. eigenvalues -- 2.82652 2.82652 2.88841 2.88841 2.91421 Beta virt. eigenvalues -- 2.91421 2.91421 3.15198 3.23300 3.23300 Beta virt. eigenvalues -- 3.23300 3.38108 3.38108 3.38108 3.42797 Beta virt. eigenvalues -- 3.42797 3.42797 3.47655 3.47655 4.14533 Beta virt. eigenvalues -- 4.51642 4.52953 4.52953 4.52953 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.42786 -10.21080 -10.21080 -10.21080 -10.21078 1 1 N 1S 0.99273 0.00000 0.00000 0.00000 -0.00007 2 2S 0.03463 0.00000 0.00000 0.00000 0.00042 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00359 0.00000 0.00000 0.00000 0.00174 7 3PX 0.00000 0.00100 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00100 0.00000 9 3PZ 0.00000 0.00000 0.00100 0.00000 0.00000 10 4XX -0.00834 0.00000 0.00000 0.00000 -0.00029 11 4YY -0.00834 0.00000 0.00000 0.00000 -0.00029 12 4ZZ -0.00834 0.00000 0.00000 0.00000 -0.00029 13 4XY 0.00000 0.00000 -0.00034 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.00034 0.00000 15 4YZ 0.00000 -0.00034 0.00000 0.00000 0.00000 16 2 C 1S -0.00001 0.49654 0.49654 0.49654 0.49637 17 2S -0.00005 0.02510 0.02510 0.02510 0.02429 18 2PX -0.00015 -0.00040 -0.00024 -0.00024 -0.00024 19 2PY -0.00015 -0.00024 -0.00024 -0.00040 -0.00024 20 2PZ -0.00015 -0.00024 -0.00040 -0.00024 -0.00024 21 3S -0.00015 -0.00870 -0.00870 -0.00870 -0.00549 22 3PX 0.00003 0.00166 0.00017 0.00017 -0.00005 23 3PY 0.00003 0.00017 0.00017 0.00166 -0.00005 24 3PZ 0.00003 0.00017 0.00166 0.00017 -0.00005 25 4XX 0.00010 -0.00444 -0.00435 -0.00435 -0.00458 26 4YY 0.00010 -0.00435 -0.00435 -0.00444 -0.00458 27 4ZZ 0.00010 -0.00435 -0.00444 -0.00435 -0.00458 28 4XY 0.00010 -0.00008 0.00002 -0.00008 0.00000 29 4XZ 0.00010 -0.00008 -0.00008 0.00002 0.00000 30 4YZ 0.00010 0.00002 -0.00008 -0.00008 0.00000 31 3 C 1S -0.00001 -0.49654 0.49654 -0.49654 0.49637 32 2S -0.00005 -0.02510 0.02510 -0.02510 0.02429 33 2PX 0.00015 -0.00040 0.00024 -0.00024 0.00024 34 2PY 0.00015 -0.00024 0.00024 -0.00040 0.00024 35 2PZ -0.00015 0.00024 -0.00040 0.00024 -0.00024 36 3S -0.00015 0.00870 -0.00870 0.00870 -0.00549 37 3PX -0.00003 0.00166 -0.00017 0.00017 0.00005 38 3PY -0.00003 0.00017 -0.00017 0.00166 0.00005 39 3PZ 0.00003 -0.00017 0.00166 -0.00017 -0.00005 40 4XX 0.00010 0.00444 -0.00435 0.00435 -0.00458 41 4YY 0.00010 0.00435 -0.00435 0.00444 -0.00458 42 4ZZ 0.00010 0.00435 -0.00444 0.00435 -0.00458 43 4XY 0.00010 0.00008 0.00002 0.00008 0.00000 44 4XZ -0.00010 -0.00008 0.00008 0.00002 0.00000 45 4YZ -0.00010 0.00002 0.00008 -0.00008 0.00000 46 4 H 1S -0.00002 0.00005 -0.00005 -0.00014 -0.00015 47 2S -0.00004 -0.00098 0.00098 -0.00192 0.00103 48 3PX -0.00004 -0.00001 -0.00008 0.00002 -0.00004 49 3PY -0.00002 -0.00010 0.00010 -0.00010 0.00004 50 3PZ 0.00004 -0.00008 -0.00001 -0.00002 0.00004 51 5 C 1S -0.00001 -0.49654 -0.49654 0.49654 0.49637 52 2S -0.00005 -0.02510 -0.02510 0.02510 0.02429 53 2PX 0.00015 -0.00040 -0.00024 0.00024 0.00024 54 2PY -0.00015 0.00024 0.00024 -0.00040 -0.00024 55 2PZ 0.00015 -0.00024 -0.00040 0.00024 0.00024 56 3S -0.00015 0.00870 0.00870 -0.00870 -0.00549 57 3PX -0.00003 0.00166 0.00017 -0.00017 0.00005 58 3PY 0.00003 -0.00017 -0.00017 0.00166 -0.00005 59 3PZ -0.00003 0.00017 0.00166 -0.00017 0.00005 60 4XX 0.00010 0.00444 0.00435 -0.00435 -0.00458 61 4YY 0.00010 0.00435 0.00435 -0.00444 -0.00458 62 4ZZ 0.00010 0.00435 0.00444 -0.00435 -0.00458 63 4XY -0.00010 -0.00008 0.00002 0.00008 0.00000 64 4XZ 0.00010 0.00008 0.00008 0.00002 0.00000 65 4YZ -0.00010 0.00002 -0.00008 0.00008 0.00000 66 6 H 1S -0.00002 -0.00014 0.00005 -0.00005 -0.00015 67 2S -0.00004 -0.00192 -0.00098 0.00098 0.00103 68 3PX -0.00002 -0.00010 -0.00010 0.00010 0.00004 69 3PY 0.00004 -0.00002 -0.00008 -0.00001 0.00004 70 3PZ -0.00004 0.00002 -0.00001 -0.00008 -0.00004 71 7 H 1S -0.00002 0.00005 0.00005 0.00014 -0.00015 72 2S -0.00004 -0.00098 -0.00098 0.00192 0.00103 73 3PX -0.00004 -0.00001 0.00008 -0.00002 -0.00004 74 3PY 0.00002 0.00010 0.00010 -0.00010 -0.00004 75 3PZ -0.00004 0.00008 -0.00001 -0.00002 -0.00004 76 8 H 1S -0.00002 0.00005 -0.00014 -0.00005 -0.00015 77 2S -0.00004 -0.00098 -0.00192 0.00098 0.00103 78 3PX -0.00004 -0.00001 0.00002 -0.00008 -0.00004 79 3PY 0.00004 -0.00008 -0.00002 -0.00001 0.00004 80 3PZ -0.00002 -0.00010 -0.00010 0.00010 0.00004 81 9 C 1S -0.00001 0.49654 -0.49654 -0.49654 0.49637 82 2S -0.00005 0.02510 -0.02510 -0.02510 0.02429 83 2PX -0.00015 -0.00040 0.00024 0.00024 -0.00024 84 2PY 0.00015 0.00024 -0.00024 -0.00040 0.00024 85 2PZ 0.00015 0.00024 -0.00040 -0.00024 0.00024 86 3S -0.00015 -0.00870 0.00870 0.00870 -0.00549 87 3PX 0.00003 0.00166 -0.00017 -0.00017 -0.00005 88 3PY -0.00003 -0.00017 0.00017 0.00166 0.00005 89 3PZ -0.00003 -0.00017 0.00166 0.00017 0.00005 90 4XX 0.00010 -0.00444 0.00435 0.00435 -0.00458 91 4YY 0.00010 -0.00435 0.00435 0.00444 -0.00458 92 4ZZ 0.00010 -0.00435 0.00444 0.00435 -0.00458 93 4XY -0.00010 0.00008 0.00002 -0.00008 0.00000 94 4XZ -0.00010 0.00008 -0.00008 0.00002 0.00000 95 4YZ 0.00010 0.00002 0.00008 0.00008 0.00000 96 10 H 1S -0.00002 -0.00005 -0.00014 0.00005 -0.00015 97 2S -0.00004 0.00098 -0.00192 -0.00098 0.00103 98 3PX 0.00004 -0.00001 -0.00002 -0.00008 0.00004 99 3PY -0.00004 -0.00008 0.00002 -0.00001 -0.00004 100 3PZ -0.00002 0.00010 -0.00010 -0.00010 0.00004 101 11 H 1S -0.00002 0.00014 0.00005 0.00005 -0.00015 102 2S -0.00004 0.00192 -0.00098 -0.00098 0.00103 103 3PX 0.00002 -0.00010 0.00010 0.00010 -0.00004 104 3PY -0.00004 -0.00002 0.00008 -0.00001 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0.00002 0.00008 -0.00001 0.00004 125 3PZ 0.00004 0.00002 -0.00001 0.00008 0.00004 126 16 H 1S -0.00002 0.00005 0.00014 0.00005 -0.00015 127 2S -0.00004 -0.00098 0.00192 -0.00098 0.00103 128 3PX -0.00004 -0.00001 -0.00002 0.00008 -0.00004 129 3PY -0.00004 0.00008 -0.00002 -0.00001 -0.00004 130 3PZ 0.00002 0.00010 -0.00010 0.00010 -0.00004 131 17 H 1S -0.00002 -0.00014 -0.00005 0.00005 -0.00015 132 2S -0.00004 -0.00192 0.00098 -0.00098 0.00103 133 3PX -0.00002 -0.00010 0.00010 -0.00010 0.00004 134 3PY -0.00004 0.00002 -0.00008 -0.00001 -0.00004 135 3PZ 0.00004 -0.00002 -0.00001 -0.00008 0.00004 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -0.97674 -0.71717 -0.71717 -0.71717 -0.60001 1 1 N 1S -0.18258 0.00000 0.00000 0.00000 -0.10591 2 2S 0.37624 0.00000 0.00000 0.00000 0.24547 3 2PX 0.00000 0.00000 0.00000 0.22340 0.00000 4 2PY 0.00000 0.22340 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.22340 0.00000 0.00000 6 3S 0.42608 0.00000 0.00000 0.00000 0.36182 7 3PX 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0.02120 -0.12946 0.03562 0.11617 80 3PZ 0.09697 0.03402 0.14727 -0.05919 -0.02225 81 9 C 1S -0.00657 -0.00657 0.00000 0.00000 -0.01198 82 2S 0.26709 0.26709 0.00000 0.00000 0.04004 83 2PX -0.09692 -0.09692 0.00457 -0.03211 -0.12005 84 2PY 0.09692 0.10451 -0.02552 -0.02001 0.07326 85 2PZ 0.10451 0.09692 0.03009 -0.01209 0.12005 86 3S -0.30604 -0.30604 0.00000 0.00000 0.86880 87 3PX 0.10630 0.10630 0.01165 -0.08181 -0.36711 88 3PY -0.10630 -0.25596 -0.06502 -0.05099 -0.29455 89 3PZ -0.25596 -0.10630 0.07667 -0.03082 0.36711 90 4XX -0.02589 -0.02589 -0.02007 0.14097 0.16231 91 4YY -0.02589 0.00701 -0.11205 -0.08787 -0.35022 92 4ZZ 0.00701 -0.02589 0.13212 -0.05310 0.16231 93 4XY 0.21594 0.13613 -0.08980 0.03609 -0.02440 94 4XZ 0.13613 0.21594 0.07615 0.05972 0.08147 95 4YZ -0.13613 -0.13613 -0.01364 0.09581 0.02440 96 10 H 1S -0.01523 -0.10505 -0.17740 0.07130 -0.12181 97 2S 0.07843 0.04676 0.10332 -0.04152 -0.15957 98 3PX -0.09658 -0.02343 -0.11810 0.06388 0.02097 99 3PY 0.09658 0.02120 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0.00000 0.00000 0.00000 0.00000 0.00023 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.99203 0.99617 0.99586 0.00032 2 2S 0.80239 0.41299 0.38940 0.02359 3 2PX 0.80737 0.40269 0.40467 -0.00198 4 2PY 0.80737 0.40269 0.40467 -0.00198 5 2PZ 0.80737 0.40269 0.40467 -0.00198 6 3S 0.84142 0.39481 0.44662 -0.05181 7 3PX 0.40798 0.20294 0.20504 -0.00210 8 3PY 0.40798 0.20294 0.20504 -0.00210 9 3PZ 0.40798 0.20294 0.20504 -0.00210 10 4XX -0.00596 -0.00341 -0.00255 -0.00086 11 4YY -0.00596 -0.00341 -0.00255 -0.00086 12 4ZZ -0.00596 -0.00341 -0.00255 -0.00086 13 4XY 0.01195 0.00594 0.00600 -0.00006 14 4XZ 0.01195 0.00594 0.00600 -0.00006 15 4YZ 0.01195 0.00594 0.00600 -0.00006 16 2 C 1S 1.99216 0.99614 0.99602 0.00012 17 2S 0.69924 0.35487 0.34437 0.01050 18 2PX 0.68504 0.34926 0.33578 0.01348 19 2PY 0.68504 0.34926 0.33578 0.01348 20 2PZ 0.68504 0.34926 0.33578 0.01348 21 3S 0.54605 0.25343 0.29262 -0.03918 22 3PX 0.28622 0.15572 0.13050 0.02522 23 3PY 0.28622 0.15572 0.13050 0.02522 24 3PZ 0.28622 0.15572 0.13050 0.02522 25 4XX -0.01215 -0.00632 -0.00583 -0.00049 26 4YY -0.01215 -0.00632 -0.00583 -0.00049 27 4ZZ -0.01215 -0.00632 -0.00583 -0.00049 28 4XY 0.01186 0.00611 0.00575 0.00036 29 4XZ 0.01186 0.00611 0.00575 0.00036 30 4YZ 0.01186 0.00611 0.00575 0.00036 31 3 C 1S 1.99216 0.99614 0.99602 0.00012 32 2S 0.69924 0.35487 0.34437 0.01050 33 2PX 0.68504 0.34926 0.33578 0.01348 34 2PY 0.68504 0.34926 0.33578 0.01348 35 2PZ 0.68504 0.34926 0.33578 0.01348 36 3S 0.54605 0.25343 0.29262 -0.03918 37 3PX 0.28622 0.15572 0.13050 0.02522 38 3PY 0.28622 0.15572 0.13050 0.02522 39 3PZ 0.28622 0.15572 0.13050 0.02522 40 4XX -0.01215 -0.00632 -0.00583 -0.00049 41 4YY -0.01215 -0.00632 -0.00583 -0.00049 42 4ZZ -0.01215 -0.00632 -0.00583 -0.00049 43 4XY 0.01186 0.00611 0.00575 0.00036 44 4XZ 0.01186 0.00611 0.00575 0.00036 45 4YZ 0.01186 0.00611 0.00575 0.00036 46 4 H 1S 0.52135 0.25984 0.26151 -0.00166 47 2S 0.39112 0.22480 0.16632 0.05847 48 3PX 0.00368 0.00182 0.00186 -0.00004 49 3PY 0.00506 0.00309 0.00196 0.00113 50 3PZ 0.00368 0.00182 0.00186 -0.00004 51 5 C 1S 1.99216 0.99614 0.99602 0.00012 52 2S 0.69924 0.35487 0.34437 0.01050 53 2PX 0.68504 0.34926 0.33578 0.01348 54 2PY 0.68504 0.34926 0.33578 0.01348 55 2PZ 0.68504 0.34926 0.33578 0.01348 56 3S 0.54605 0.25343 0.29262 -0.03918 57 3PX 0.28622 0.15572 0.13050 0.02522 58 3PY 0.28622 0.15572 0.13050 0.02522 59 3PZ 0.28622 0.15572 0.13050 0.02522 60 4XX -0.01215 -0.00632 -0.00583 -0.00049 61 4YY -0.01215 -0.00632 -0.00583 -0.00049 62 4ZZ -0.01215 -0.00632 -0.00583 -0.00049 63 4XY 0.01186 0.00611 0.00575 0.00036 64 4XZ 0.01186 0.00611 0.00575 0.00036 65 4YZ 0.01186 0.00611 0.00575 0.00036 66 6 H 1S 0.52135 0.25984 0.26151 -0.00166 67 2S 0.39112 0.22480 0.16632 0.05847 68 3PX 0.00506 0.00309 0.00196 0.00113 69 3PY 0.00368 0.00182 0.00186 -0.00004 70 3PZ 0.00368 0.00182 0.00186 -0.00004 71 7 H 1S 0.52135 0.25984 0.26151 -0.00166 72 2S 0.39112 0.22480 0.16632 0.05847 73 3PX 0.00368 0.00182 0.00186 -0.00004 74 3PY 0.00506 0.00309 0.00196 0.00113 75 3PZ 0.00368 0.00182 0.00186 -0.00004 76 8 H 1S 0.52135 0.25984 0.26151 -0.00166 77 2S 0.39112 0.22480 0.16632 0.05847 78 3PX 0.00368 0.00182 0.00186 -0.00004 79 3PY 0.00368 0.00182 0.00186 -0.00004 80 3PZ 0.00506 0.00309 0.00196 0.00113 81 9 C 1S 1.99216 0.99614 0.99602 0.00012 82 2S 0.69924 0.35487 0.34437 0.01050 83 2PX 0.68504 0.34926 0.33578 0.01348 84 2PY 0.68504 0.34926 0.33578 0.01348 85 2PZ 0.68504 0.34926 0.33578 0.01348 86 3S 0.54605 0.25343 0.29262 -0.03918 87 3PX 0.28622 0.15572 0.13050 0.02522 88 3PY 0.28622 0.15572 0.13050 0.02522 89 3PZ 0.28622 0.15572 0.13050 0.02522 90 4XX -0.01215 -0.00632 -0.00583 -0.00049 91 4YY -0.01215 -0.00632 -0.00583 -0.00049 92 4ZZ -0.01215 -0.00632 -0.00583 -0.00049 93 4XY 0.01186 0.00611 0.00575 0.00036 94 4XZ 0.01186 0.00611 0.00575 0.00036 95 4YZ 0.01186 0.00611 0.00575 0.00036 96 10 H 1S 0.52135 0.25984 0.26151 -0.00166 97 2S 0.39112 0.22480 0.16632 0.05847 98 3PX 0.00368 0.00182 0.00186 -0.00004 99 3PY 0.00368 0.00182 0.00186 -0.00004 100 3PZ 0.00506 0.00309 0.00196 0.00113 101 11 H 1S 0.52135 0.25984 0.26151 -0.00166 102 2S 0.39112 0.22480 0.16632 0.05847 103 3PX 0.00506 0.00309 0.00196 0.00113 104 3PY 0.00368 0.00182 0.00186 -0.00004 105 3PZ 0.00368 0.00182 0.00186 -0.00004 106 12 H 1S 0.52135 0.25984 0.26151 -0.00166 107 2S 0.39112 0.22480 0.16632 0.05847 108 3PX 0.00368 0.00182 0.00186 -0.00004 109 3PY 0.00506 0.00309 0.00196 0.00113 110 3PZ 0.00368 0.00182 0.00186 -0.00004 111 13 H 1S 0.52135 0.25984 0.26151 -0.00166 112 2S 0.39112 0.22480 0.16632 0.05847 113 3PX 0.00368 0.00182 0.00186 -0.00004 114 3PY 0.00368 0.00182 0.00186 -0.00004 115 3PZ 0.00506 0.00309 0.00196 0.00113 116 14 H 1S 0.52135 0.25984 0.26151 -0.00166 117 2S 0.39112 0.22480 0.16632 0.05847 118 3PX 0.00368 0.00182 0.00186 -0.00004 119 3PY 0.00506 0.00309 0.00196 0.00113 120 3PZ 0.00368 0.00182 0.00186 -0.00004 121 15 H 1S 0.52135 0.25984 0.26151 -0.00166 122 2S 0.39112 0.22480 0.16632 0.05847 123 3PX 0.00506 0.00309 0.00196 0.00113 124 3PY 0.00368 0.00182 0.00186 -0.00004 125 3PZ 0.00368 0.00182 0.00186 -0.00004 126 16 H 1S 0.52135 0.25984 0.26151 -0.00166 127 2S 0.39112 0.22480 0.16632 0.05847 128 3PX 0.00368 0.00182 0.00186 -0.00004 129 3PY 0.00368 0.00182 0.00186 -0.00004 130 3PZ 0.00506 0.00309 0.00196 0.00113 131 17 H 1S 0.52135 0.25984 0.26151 -0.00166 132 2S 0.39112 0.22480 0.16632 0.05847 133 3PX 0.00506 0.00309 0.00196 0.00113 134 3PY 0.00368 0.00182 0.00186 -0.00004 135 3PZ 0.00368 0.00182 0.00186 -0.00004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.505416 0.268532 0.268532 -0.106643 0.268532 -0.106643 2 C 0.268532 5.484876 -0.048086 -0.008032 -0.048086 -0.008032 3 C 0.268532 -0.048086 5.484876 0.187929 -0.048086 0.008542 4 H -0.106643 -0.008032 0.187929 0.701814 -0.008032 0.002920 5 C 0.268532 -0.048086 -0.048086 -0.008032 5.484876 0.187929 6 H -0.106643 -0.008032 0.008542 0.002920 0.187929 0.701814 7 H -0.106643 0.008542 -0.008032 0.009877 0.187929 0.026754 8 H -0.106643 -0.008032 -0.008032 0.031901 0.187929 0.026754 9 C 0.268532 -0.048086 -0.048086 0.008542 -0.048086 -0.008032 10 H -0.106643 -0.008032 -0.008032 0.002920 0.008542 0.002920 11 H -0.106643 0.008542 -0.008032 0.002920 -0.008032 0.009877 12 H -0.106643 -0.008032 0.008542 0.000564 -0.008032 0.031901 13 H -0.106643 0.187929 0.008542 0.002920 -0.008032 0.031901 14 H -0.106643 0.187929 -0.008032 0.009877 0.008542 0.002920 15 H -0.106643 0.187929 -0.008032 0.031901 -0.008032 0.009877 16 H -0.106643 0.008542 0.187929 0.026754 -0.008032 0.002920 17 H -0.106643 -0.008032 0.187929 0.026754 0.008542 0.000564 7 8 9 10 11 12 1 N -0.106643 -0.106643 0.268532 -0.106643 -0.106643 -0.106643 2 C 0.008542 -0.008032 -0.048086 -0.008032 0.008542 -0.008032 3 C -0.008032 -0.008032 -0.048086 -0.008032 -0.008032 0.008542 4 H 0.009877 0.031901 0.008542 0.002920 0.002920 0.000564 5 C 0.187929 0.187929 -0.048086 0.008542 -0.008032 -0.008032 6 H 0.026754 0.026754 -0.008032 0.002920 0.009877 0.031901 7 H 0.701814 0.026754 -0.008032 0.002920 0.031901 0.009877 8 H 0.026754 0.701814 0.008542 0.000564 0.002920 0.002920 9 C -0.008032 0.008542 5.484876 0.187929 0.187929 0.187929 10 H 0.002920 0.000564 0.187929 0.701814 0.026754 0.026754 11 H 0.031901 0.002920 0.187929 0.026754 0.701814 0.026754 12 H 0.009877 0.002920 0.187929 0.026754 0.026754 0.701814 13 H 0.002920 0.009877 -0.008032 0.009877 0.002920 0.031901 14 H 0.000564 0.002920 -0.008032 0.031901 0.002920 0.009877 15 H 0.002920 0.031901 0.008542 0.002920 0.000564 0.002920 16 H 0.031901 0.009877 -0.008032 0.009877 0.031901 0.002920 17 H 0.002920 0.002920 -0.008032 0.031901 0.009877 0.002920 13 14 15 16 17 1 N -0.106643 -0.106643 -0.106643 -0.106643 -0.106643 2 C 0.187929 0.187929 0.187929 0.008542 -0.008032 3 C 0.008542 -0.008032 -0.008032 0.187929 0.187929 4 H 0.002920 0.009877 0.031901 0.026754 0.026754 5 C -0.008032 0.008542 -0.008032 -0.008032 0.008542 6 H 0.031901 0.002920 0.009877 0.002920 0.000564 7 H 0.002920 0.000564 0.002920 0.031901 0.002920 8 H 0.009877 0.002920 0.031901 0.009877 0.002920 9 C -0.008032 -0.008032 0.008542 -0.008032 -0.008032 10 H 0.009877 0.031901 0.002920 0.009877 0.031901 11 H 0.002920 0.002920 0.000564 0.031901 0.009877 12 H 0.031901 0.009877 0.002920 0.002920 0.002920 13 H 0.701814 0.026754 0.026754 0.000564 0.002920 14 H 0.026754 0.701814 0.026754 0.002920 0.031901 15 H 0.026754 0.026754 0.701814 0.002920 0.009877 16 H 0.000564 0.002920 0.002920 0.701814 0.026754 17 H 0.002920 0.031901 0.009877 0.026754 0.701814 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 0.784023 0.010392 0.010392 -0.072374 0.010392 -0.072374 2 C 0.010392 0.714768 -0.005481 -0.004568 -0.005481 -0.004568 3 C 0.010392 -0.005481 0.714768 -0.202335 -0.005481 0.004284 4 H -0.072374 -0.004568 -0.202335 0.145680 -0.004568 0.002921 5 C 0.010392 -0.005481 -0.005481 -0.004568 0.714768 -0.202335 6 H -0.072374 -0.004568 0.004284 0.002921 -0.202335 0.145680 7 H -0.072374 0.004284 -0.004568 0.010266 -0.202335 0.051305 8 H -0.072374 -0.004568 -0.004568 0.028042 -0.202335 0.051305 9 C 0.010392 -0.005481 -0.005481 0.004284 -0.005481 -0.004568 10 H -0.072374 -0.004568 -0.004568 0.002921 0.004284 0.002921 11 H -0.072374 0.004284 -0.004568 0.002921 -0.004568 0.010266 12 H -0.072374 -0.004568 0.004284 0.000829 -0.004568 0.028042 13 H -0.072374 -0.202335 0.004284 0.002921 -0.004568 0.028042 14 H -0.072374 -0.202335 -0.004568 0.010266 0.004284 0.002921 15 H -0.072374 -0.202335 -0.004568 0.028042 -0.004568 0.010266 16 H -0.072374 0.004284 -0.202335 0.051305 -0.004568 0.002921 17 H -0.072374 -0.004568 -0.202335 0.051305 0.004284 0.000829 7 8 9 10 11 12 1 N -0.072374 -0.072374 0.010392 -0.072374 -0.072374 -0.072374 2 C 0.004284 -0.004568 -0.005481 -0.004568 0.004284 -0.004568 3 C -0.004568 -0.004568 -0.005481 -0.004568 -0.004568 0.004284 4 H 0.010266 0.028042 0.004284 0.002921 0.002921 0.000829 5 C -0.202335 -0.202335 -0.005481 0.004284 -0.004568 -0.004568 6 H 0.051305 0.051305 -0.004568 0.002921 0.010266 0.028042 7 H 0.145680 0.051305 -0.004568 0.002921 0.028042 0.010266 8 H 0.051305 0.145680 0.004284 0.000829 0.002921 0.002921 9 C -0.004568 0.004284 0.714768 -0.202335 -0.202335 -0.202335 10 H 0.002921 0.000829 -0.202335 0.145680 0.051305 0.051305 11 H 0.028042 0.002921 -0.202335 0.051305 0.145680 0.051305 12 H 0.010266 0.002921 -0.202335 0.051305 0.051305 0.145680 13 H 0.002921 0.010266 -0.004568 0.010266 0.002921 0.028042 14 H 0.000829 0.002921 -0.004568 0.028042 0.002921 0.010266 15 H 0.002921 0.028042 0.004284 0.002921 0.000829 0.002921 16 H 0.028042 0.010266 -0.004568 0.010266 0.028042 0.002921 17 H 0.002921 0.002921 -0.004568 0.028042 0.010266 0.002921 13 14 15 16 17 1 N -0.072374 -0.072374 -0.072374 -0.072374 -0.072374 2 C -0.202335 -0.202335 -0.202335 0.004284 -0.004568 3 C 0.004284 -0.004568 -0.004568 -0.202335 -0.202335 4 H 0.002921 0.010266 0.028042 0.051305 0.051305 5 C -0.004568 0.004284 -0.004568 -0.004568 0.004284 6 H 0.028042 0.002921 0.010266 0.002921 0.000829 7 H 0.002921 0.000829 0.002921 0.028042 0.002921 8 H 0.010266 0.002921 0.028042 0.010266 0.002921 9 C -0.004568 -0.004568 0.004284 -0.004568 -0.004568 10 H 0.010266 0.028042 0.002921 0.010266 0.028042 11 H 0.002921 0.002921 0.000829 0.028042 0.010266 12 H 0.028042 0.010266 0.002921 0.002921 0.002921 13 H 0.145680 0.051305 0.051305 0.000829 0.002921 14 H 0.051305 0.145680 0.051305 0.002921 0.028042 15 H 0.051305 0.051305 0.145680 0.002921 0.010266 16 H 0.000829 0.002921 0.002921 0.145680 0.051305 17 H 0.002921 0.028042 0.010266 0.051305 0.145680 Mulliken charges and spin densities: 1 2 1 N -0.299822 -0.042904 2 C -0.150374 0.087159 3 C -0.150374 0.087159 4 H 0.075110 0.057856 5 C -0.150374 0.087159 6 H 0.075110 0.057856 7 H 0.075110 0.057856 8 H 0.075110 0.057856 9 C -0.150374 0.087159 10 H 0.075110 0.057856 11 H 0.075110 0.057856 12 H 0.075110 0.057856 13 H 0.075110 0.057856 14 H 0.075110 0.057856 15 H 0.075110 0.057856 16 H 0.075110 0.057856 17 H 0.075110 0.057856 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.299822 -0.042904 2 C 0.074955 0.260726 3 C 0.074955 0.260726 5 C 0.074955 0.260726 9 C 0.074955 0.260726 APT charges: 1 1 N -0.040436 2 C 0.152599 3 C 0.152599 4 H -0.047497 5 C 0.152599 6 H -0.047497 7 H -0.047497 8 H -0.047497 9 C 0.152599 10 H -0.047497 11 H -0.047497 12 H -0.047497 13 H -0.047497 14 H -0.047497 15 H -0.047497 16 H -0.047497 17 H -0.047497 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.040436 2 C 0.010109 3 C 0.010109 5 C 0.010109 9 C 0.010109 Electronic spatial extent (au): = 474.0410 Charge= 0.0000 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= -37.1199 YY= -37.1199 ZZ= -37.1199 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= 0.1793 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -230.1263 YYYY= -230.1263 ZZZZ= -230.1263 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -75.5020 XXZZ= -75.5020 YYZZ= -75.5020 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.118182324916D+02 E-N=-9.180848356267D+02 KE= 2.122516888660D+02 Symmetry A KE= 8.710171619755D+01 Symmetry B1 KE= 4.171665755616D+01 Symmetry B2 KE= 4.171665755616D+01 Symmetry B3 KE= 4.171665755616D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.427860 21.960837 2 (T2)--O -10.210800 15.885385 3 (T2)--O -10.210800 15.885385 4 (T2)--O -10.210800 15.885385 5 (A1)--O -10.210785 15.881312 6 (A1)--O -0.976744 1.750191 7 (T2)--O -0.717165 1.397408 8 (T2)--O -0.717165 1.397408 9 (T2)--O -0.717165 1.397408 10 (A1)--O -0.600005 1.485131 11 (T2)--O -0.489964 1.138879 12 (T2)--O -0.489964 1.138879 13 (T2)--O -0.489964 1.138879 14 (E)--O -0.422549 0.979386 15 (E)--O -0.422549 0.979386 16 (T1)--O -0.381586 1.096144 17 (T1)--O -0.381586 1.096144 18 (T1)--O -0.381586 1.096144 19 (T2)--O -0.375194 1.339890 20 (T2)--O -0.375194 1.339890 21 (T2)--O -0.375194 1.339890 22 (A1)--O -0.001080 1.036798 23 (T2)--V 0.108843 1.030521 24 (T2)--V 0.108843 1.030521 25 (T2)--V 0.108843 1.030521 26 (A1)--V 0.113382 1.931176 27 (T2)--V 0.152278 1.311673 28 (T2)--V 0.152278 1.311673 29 (T2)--V 0.152278 1.311673 30 (T2)--V 0.169017 1.493251 31 (T2)--V 0.169017 1.493251 32 (T2)--V 0.169017 1.493251 33 (E)--V 0.178614 0.912736 34 (E)--V 0.178614 0.912736 35 (T1)--V 0.218079 1.053858 36 (T1)--V 0.218079 1.053858 37 (T1)--V 0.218079 1.053858 38 (T2)--V 0.486798 1.950006 39 (T2)--V 0.486798 1.950006 40 (T2)--V 0.486798 1.950006 41 (E)--V 0.487553 1.608159 42 (E)--V 0.487553 1.608159 43 (A1)--V 0.552010 2.534041 44 (T2)--V 0.619497 1.801882 45 (T2)--V 0.619497 1.801882 46 (T2)--V 0.619497 1.801882 47 (T2)--V 0.753502 2.680599 48 (T2)--V 0.753502 2.680599 49 (T2)--V 0.753502 2.680599 50 (T1)--V 0.799419 2.114944 51 (T1)--V 0.799419 2.114944 52 (T1)--V 0.799419 2.114944 53 (A1)--V 0.859642 2.509031 54 (T1)--V 0.870322 2.132865 55 (T1)--V 0.870322 2.132865 56 (T1)--V 0.870322 2.132865 57 (A1)--V 0.908867 1.953405 58 (T2)--V 0.914559 2.560050 59 (T2)--V 0.914559 2.560050 60 (T2)--V 0.914559 2.560050 61 (E)--V 0.924571 2.466140 62 (E)--V 0.924571 2.466140 63 (T2)--V 0.958678 2.491282 64 (T2)--V 0.958678 2.491282 65 (T2)--V 0.958678 2.491282 66 (E)--V 1.236210 2.337423 67 (E)--V 1.236210 2.337423 68 (T2)--V 1.481417 2.491784 69 (T2)--V 1.481417 2.491784 70 (T2)--V 1.481417 2.491784 71 (T1)--V 1.511326 2.562324 72 (T1)--V 1.511326 2.562324 73 (T1)--V 1.511326 2.562324 74 (A1)--V 1.781852 3.247007 75 (T2)--V 1.813640 3.248032 76 (T2)--V 1.813640 3.248032 77 (T2)--V 1.813640 3.248032 78 (E)--V 1.876151 2.968305 79 (E)--V 1.876151 2.968305 80 (T2)--V 1.915254 3.215714 81 (T2)--V 1.915254 3.215714 82 (T2)--V 1.915254 3.215714 83 (T1)--V 1.996464 2.924276 84 (T1)--V 1.996464 2.924276 85 (T1)--V 1.996464 2.924276 86 (A2)--V 2.020970 2.817810 87 (T2)--V 2.030692 3.213302 88 (T2)--V 2.030692 3.213302 89 (T2)--V 2.030692 3.213302 90 (T1)--V 2.072736 3.082037 91 (T1)--V 2.072736 3.082037 92 (T1)--V 2.072736 3.082037 93 (E)--V 2.077043 3.112057 94 (E)--V 2.077043 3.112057 95 (A1)--V 2.109167 3.706216 96 (T2)--V 2.305723 3.433852 97 (T2)--V 2.305723 3.433852 98 (T2)--V 2.305723 3.433852 99 (T1)--V 2.441993 3.385145 100 (T1)--V 2.441993 3.385145 101 (T1)--V 2.441993 3.385145 102 (T2)--V 2.585744 3.511916 103 (T2)--V 2.585744 3.511916 104 (T2)--V 2.585744 3.511916 105 (A1)--V 2.589710 3.490160 106 (E)--V 2.628095 3.670516 107 (E)--V 2.628095 3.670516 108 (T2)--V 2.657487 3.807022 109 (T2)--V 2.657487 3.807022 110 (T2)--V 2.657487 3.807022 111 (T1)--V 2.823975 3.747300 112 (T1)--V 2.823975 3.747300 113 (T1)--V 2.823975 3.747300 114 (E)--V 2.884233 3.988787 115 (E)--V 2.884233 3.988787 116 (T2)--V 2.909965 4.135151 117 (T2)--V 2.909965 4.135151 118 (T2)--V 2.909965 4.135151 119 (A1)--V 3.149203 4.870360 120 (T2)--V 3.229811 4.936894 121 (T2)--V 3.229811 4.936894 122 (T2)--V 3.229811 4.936894 123 (T1)--V 3.378437 5.013637 124 (T1)--V 3.378437 5.013637 125 (T1)--V 3.378437 5.013637 126 (T2)--V 3.425183 5.051578 127 (T2)--V 3.425183 5.051578 128 (T2)--V 3.425183 5.051578 129 (E)--V 3.473333 5.079244 130 (E)--V 3.473333 5.079244 131 (A1)--V 4.142523 10.357770 132 (A1)--V 4.512162 10.178224 133 (T2)--V 4.525121 10.114279 134 (T2)--V 4.525121 10.114279 135 (T2)--V 4.525121 10.114279 Orbital energies and kinetic energies (beta): 1 2 1 (A1)--O -14.425371 21.959409 2 (T2)--O -10.208801 15.886720 3 (T2)--O -10.208801 15.886720 4 (T2)--O -10.208801 15.886720 5 (A1)--O -10.208781 15.882579 6 (A1)--O -0.974007 1.742237 7 (T2)--O -0.713073 1.397243 8 (T2)--O -0.713073 1.397243 9 (T2)--O -0.713073 1.397243 10 (A1)--O -0.590641 1.479992 11 (T2)--O -0.483715 1.132596 12 (T2)--O -0.483715 1.132596 13 (T2)--O -0.483715 1.132596 14 (E)--O -0.420341 0.982229 15 (E)--O -0.420341 0.982229 16 (T1)--O -0.379511 1.098116 17 (T1)--O -0.379511 1.098116 18 (T1)--O -0.379511 1.098116 19 (T2)--O -0.370047 1.344277 20 (T2)--O -0.370047 1.344277 21 (T2)--O -0.370047 1.344277 22 (A1)--V 0.053906 0.991849 23 (T2)--V 0.117516 1.036224 24 (T2)--V 0.117516 1.036224 25 (T2)--V 0.117516 1.036224 26 (A1)--V 0.118036 1.958223 27 (T2)--V 0.158335 1.443093 28 (T2)--V 0.158335 1.443093 29 (T2)--V 0.158335 1.443093 30 (E)--V 0.181353 0.912335 31 (E)--V 0.181353 0.912335 32 (T2)--V 0.182553 1.342056 33 (T2)--V 0.182553 1.342056 34 (T2)--V 0.182553 1.342056 35 (T1)--V 0.221951 1.053360 36 (T1)--V 0.221951 1.053360 37 (T1)--V 0.221951 1.053360 38 (E)--V 0.491192 1.605254 39 (E)--V 0.491192 1.605254 40 (T2)--V 0.492197 1.952706 41 (T2)--V 0.492197 1.952706 42 (T2)--V 0.492197 1.952706 43 (A1)--V 0.558927 2.552854 44 (T2)--V 0.623067 1.798189 45 (T2)--V 0.623067 1.798189 46 (T2)--V 0.623067 1.798189 47 (T2)--V 0.756302 2.679904 48 (T2)--V 0.756302 2.679904 49 (T2)--V 0.756302 2.679904 50 (T1)--V 0.800132 2.110907 51 (T1)--V 0.800132 2.110907 52 (T1)--V 0.800132 2.110907 53 (A1)--V 0.866521 2.480864 54 (T1)--V 0.871378 2.134079 55 (T1)--V 0.871378 2.134079 56 (T1)--V 0.871378 2.134079 57 (A1)--V 0.915531 1.987713 58 (T2)--V 0.918737 2.566629 59 (T2)--V 0.918737 2.566629 60 (T2)--V 0.918737 2.566629 61 (E)--V 0.926065 2.465886 62 (E)--V 0.926065 2.465886 63 (T2)--V 0.966104 2.503411 64 (T2)--V 0.966104 2.503411 65 (T2)--V 0.966104 2.503411 66 (E)--V 1.240290 2.339074 67 (E)--V 1.240290 2.339074 68 (T2)--V 1.483447 2.490379 69 (T2)--V 1.483447 2.490379 70 (T2)--V 1.483447 2.490379 71 (T1)--V 1.517187 2.562743 72 (T1)--V 1.517187 2.562743 73 (T1)--V 1.517187 2.562743 74 (A1)--V 1.784338 3.247075 75 (T2)--V 1.818149 3.245325 76 (T2)--V 1.818149 3.245325 77 (T2)--V 1.818149 3.245325 78 (E)--V 1.877585 2.967715 79 (E)--V 1.877585 2.967715 80 (T2)--V 1.916929 3.214895 81 (T2)--V 1.916929 3.214895 82 (T2)--V 1.916929 3.214895 83 (T1)--V 1.998051 2.921866 84 (T1)--V 1.998051 2.921866 85 (T1)--V 1.998051 2.921866 86 (A2)--V 2.022004 2.817810 87 (T2)--V 2.035844 3.216266 88 (T2)--V 2.035844 3.216266 89 (T2)--V 2.035844 3.216266 90 (T1)--V 2.074316 3.084568 91 (T1)--V 2.074316 3.084568 92 (T1)--V 2.074316 3.084568 93 (E)--V 2.080448 3.111014 94 (E)--V 2.080448 3.111014 95 (A1)--V 2.115842 3.707473 96 (T2)--V 2.308520 3.431237 97 (T2)--V 2.308520 3.431237 98 (T2)--V 2.308520 3.431237 99 (T1)--V 2.444307 3.384797 100 (T1)--V 2.444307 3.384797 101 (T1)--V 2.444307 3.384797 102 (T2)--V 2.591310 3.507774 103 (T2)--V 2.591310 3.507774 104 (T2)--V 2.591310 3.507774 105 (A1)--V 2.596628 3.491579 106 (E)--V 2.629208 3.670343 107 (E)--V 2.629208 3.670343 108 (T2)--V 2.660971 3.812062 109 (T2)--V 2.660971 3.812062 110 (T2)--V 2.660971 3.812062 111 (T1)--V 2.826524 3.747966 112 (T1)--V 2.826524 3.747966 113 (T1)--V 2.826524 3.747966 114 (E)--V 2.888407 3.989297 115 (E)--V 2.888407 3.989297 116 (T2)--V 2.914214 4.138445 117 (T2)--V 2.914214 4.138445 118 (T2)--V 2.914214 4.138445 119 (A1)--V 3.151984 4.868456 120 (T2)--V 3.233003 4.933092 121 (T2)--V 3.233003 4.933092 122 (T2)--V 3.233003 4.933092 123 (T1)--V 3.381080 5.014130 124 (T1)--V 3.381080 5.014130 125 (T1)--V 3.381080 5.014130 126 (T2)--V 3.427975 5.051667 127 (T2)--V 3.427975 5.051667 128 (T2)--V 3.427975 5.051667 129 (E)--V 3.476551 5.079605 130 (E)--V 3.476551 5.079605 131 (A1)--V 4.145325 10.362452 132 (A1)--V 4.516423 10.178907 133 (T2)--V 4.529531 10.116160 134 (T2)--V 4.529531 10.116160 135 (T2)--V 4.529531 10.116160 Total kinetic energy from orbitals= 2.122516888660D+02 Exact polarizability: 93.866 0.000 93.866 0.000 0.000 93.866 Approx polarizability: 143.644 0.000 143.644 0.000 0.000 143.644 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.41333 133.54869 47.65349 44.54705 2 C(13) 0.11369 127.80529 45.60411 42.63126 3 C(13) 0.11369 127.80529 45.60411 42.63126 4 H(1) -0.00144 -6.43142 -2.29489 -2.14529 5 C(13) 0.11369 127.80529 45.60411 42.63126 6 H(1) -0.00144 -6.43142 -2.29489 -2.14529 7 H(1) -0.00144 -6.43142 -2.29489 -2.14529 8 H(1) -0.00144 -6.43142 -2.29489 -2.14529 9 C(13) 0.11369 127.80529 45.60411 42.63126 10 H(1) -0.00144 -6.43142 -2.29489 -2.14529 11 H(1) -0.00144 -6.43142 -2.29489 -2.14529 12 H(1) -0.00144 -6.43142 -2.29489 -2.14529 13 H(1) -0.00144 -6.43142 -2.29489 -2.14529 14 H(1) -0.00144 -6.43142 -2.29489 -2.14529 15 H(1) -0.00144 -6.43142 -2.29489 -2.14529 16 H(1) -0.00144 -6.43142 -2.29489 -2.14529 17 H(1) -0.00144 -6.43142 -2.29489 -2.14529 -------------------------------------------------------- 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 -0.011484 0.022967 -0.011484 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.022967 -0.011484 -0.011484 7 Atom -0.011484 0.022967 -0.011484 8 Atom -0.011484 -0.011484 0.022967 9 Atom 0.000000 0.000000 0.000000 10 Atom -0.011484 -0.011484 0.022967 11 Atom 0.022967 -0.011484 -0.011484 12 Atom -0.011484 0.022967 -0.011484 13 Atom -0.011484 -0.011484 0.022967 14 Atom -0.011484 0.022967 -0.011484 15 Atom 0.022967 -0.011484 -0.011484 16 Atom -0.011484 -0.011484 0.022967 17 Atom 0.022967 -0.011484 -0.011484 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.056687 0.056687 0.056687 3 Atom 0.056687 -0.056687 -0.056687 4 Atom -0.004864 -0.001885 0.004864 5 Atom -0.056687 0.056687 -0.056687 6 Atom 0.004864 -0.004864 -0.001885 7 Atom 0.004864 0.001885 0.004864 8 Atom -0.001885 -0.004864 0.004864 9 Atom -0.056687 -0.056687 0.056687 10 Atom -0.001885 0.004864 -0.004864 11 Atom 0.004864 0.004864 0.001885 12 Atom 0.004864 -0.001885 -0.004864 13 Atom 0.001885 -0.004864 -0.004864 14 Atom -0.004864 0.001885 -0.004864 15 Atom -0.004864 -0.004864 0.001885 16 Atom 0.001885 0.004864 0.004864 17 Atom -0.004864 0.004864 -0.001885 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 0.7595 -0.6192 -0.1994 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.5487 0.4452 0.7077 Bcc 0.0000 0.000 0.000 0.000 -0.3494 -0.6469 0.6778 Baa -0.0567 -7.607 -2.714 -2.537 -0.5131 -0.2934 0.8066 2 C(13) Bbb -0.0567 -7.607 -2.714 -2.537 -0.6351 0.7619 -0.1268 Bcc 0.1134 15.214 5.429 5.075 0.5774 0.5774 0.5774 Baa -0.0567 -7.607 -2.714 -2.537 0.7450 -0.0831 0.6619 3 C(13) Bbb -0.0567 -7.607 -2.714 -2.537 -0.3342 0.8123 0.4781 Bcc 0.1134 15.214 5.429 5.075 0.5774 0.5774 -0.5774 Baa -0.0134 -7.133 -2.545 -2.379 0.7071 0.0000 0.7071 4 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6930 0.1985 -0.6930 Bcc 0.0244 12.998 4.638 4.336 -0.1404 0.9801 0.1404 Baa -0.0567 -7.607 -2.714 -2.537 -0.3954 0.4209 0.8164 5 C(13) Bbb -0.0567 -7.607 -2.714 -2.537 0.7144 0.6996 -0.0147 Bcc 0.1134 15.214 5.429 5.075 0.5774 -0.5774 0.5774 Baa -0.0134 -7.133 -2.545 -2.379 0.0000 0.7071 0.7071 6 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 -0.1985 0.6930 -0.6930 Bcc 0.0244 12.998 4.638 4.336 0.9801 0.1404 -0.1404 Baa -0.0134 -7.133 -2.545 -2.379 0.7071 0.0000 -0.7071 7 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6930 -0.1985 0.6930 Bcc 0.0244 12.998 4.638 4.336 0.1404 0.9801 0.1404 Baa -0.0134 -7.133 -2.545 -2.379 0.7071 0.7071 0.0000 8 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6930 -0.6930 0.1985 Bcc 0.0244 12.998 4.638 4.336 -0.1404 0.1404 0.9801 Baa -0.0567 -7.607 -2.714 -2.537 0.6652 -0.0774 0.7426 9 C(13) Bbb -0.0567 -7.607 -2.714 -2.537 0.4734 0.8128 -0.3394 Bcc 0.1134 15.214 5.429 5.075 0.5774 -0.5774 -0.5774 Baa -0.0134 -7.133 -2.545 -2.379 0.7071 0.7071 0.0000 10 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6930 -0.6930 -0.1985 Bcc 0.0244 12.998 4.638 4.336 0.1404 -0.1404 0.9801 Baa -0.0134 -7.133 -2.545 -2.379 0.0000 0.7071 -0.7071 11 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 -0.1985 0.6930 0.6930 Bcc 0.0244 12.998 4.638 4.336 0.9801 0.1404 0.1404 Baa -0.0134 -7.133 -2.545 -2.379 0.7071 0.0000 0.7071 12 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6930 -0.1985 -0.6930 Bcc 0.0244 12.998 4.638 4.336 0.1404 0.9801 -0.1404 Baa -0.0134 -7.133 -2.545 -2.379 0.7071 -0.7071 0.0000 13 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6930 0.6930 0.1985 Bcc 0.0244 12.998 4.638 4.336 -0.1404 -0.1404 0.9801 Baa -0.0134 -7.133 -2.545 -2.379 0.7071 0.0000 -0.7071 14 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6930 0.1985 0.6930 Bcc 0.0244 12.998 4.638 4.336 -0.1404 0.9801 -0.1404 Baa -0.0134 -7.133 -2.545 -2.379 0.0000 0.7071 -0.7071 15 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.1985 0.6930 0.6930 Bcc 0.0244 12.998 4.638 4.336 0.9801 -0.1404 -0.1404 Baa -0.0134 -7.133 -2.545 -2.379 0.7071 -0.7071 0.0000 16 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6930 0.6930 -0.1985 Bcc 0.0244 12.998 4.638 4.336 0.1404 0.1404 0.9801 Baa -0.0134 -7.133 -2.545 -2.379 0.0000 0.7071 0.7071 17 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.1985 0.6930 -0.6930 Bcc 0.0244 12.998 4.638 4.336 0.9801 -0.1404 0.1404 --------------------------------------------------------------------------------- ******************************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: freq_mini1 Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99954 2 N 1 S Val( 2S) 1.34642 3 N 1 S Ryd( 3S) 0.00437 4 N 1 S Ryd( 4S) 0.00007 5 N 1 px Val( 2p) 1.32892 6 N 1 px Ryd( 3p) 0.00025 7 N 1 py Val( 2p) 1.32892 8 N 1 py Ryd( 3p) 0.00025 9 N 1 pz Val( 2p) 1.32892 10 N 1 pz Ryd( 3p) 0.00025 11 N 1 dxy Ryd( 3d) 0.00102 12 N 1 dxz Ryd( 3d) 0.00102 13 N 1 dyz Ryd( 3d) 0.00102 14 N 1 dx2y2 Ryd( 3d) 0.00064 15 N 1 dz2 Ryd( 3d) 0.00064 16 C 2 S Cor( 1S) 1.99949 17 C 2 S Val( 2S) 1.13363 18 C 2 S Ryd( 3S) 0.00146 19 C 2 S Ryd( 4S) 0.00004 20 C 2 px Val( 2p) 1.12288 21 C 2 px Ryd( 3p) 0.00560 22 C 2 py Val( 2p) 1.12288 23 C 2 py Ryd( 3p) 0.00560 24 C 2 pz Val( 2p) 1.12288 25 C 2 pz Ryd( 3p) 0.00560 26 C 2 dxy Ryd( 3d) 0.00115 27 C 2 dxz Ryd( 3d) 0.00115 28 C 2 dyz Ryd( 3d) 0.00115 29 C 2 dx2y2 Ryd( 3d) 0.00020 30 C 2 dz2 Ryd( 3d) 0.00020 31 C 3 S Cor( 1S) 1.99949 32 C 3 S Val( 2S) 1.13363 33 C 3 S Ryd( 3S) 0.00146 34 C 3 S Ryd( 4S) 0.00004 35 C 3 px Val( 2p) 1.12288 36 C 3 px Ryd( 3p) 0.00560 37 C 3 py Val( 2p) 1.12288 38 C 3 py Ryd( 3p) 0.00560 39 C 3 pz Val( 2p) 1.12288 40 C 3 pz Ryd( 3p) 0.00560 41 C 3 dxy Ryd( 3d) 0.00115 42 C 3 dxz Ryd( 3d) 0.00115 43 C 3 dyz Ryd( 3d) 0.00115 44 C 3 dx2y2 Ryd( 3d) 0.00020 45 C 3 dz2 Ryd( 3d) 0.00020 46 H 4 S Val( 1S) 0.77990 47 H 4 S Ryd( 2S) 0.01640 48 H 4 px Ryd( 2p) 0.00016 49 H 4 py Ryd( 2p) 0.00021 50 H 4 pz Ryd( 2p) 0.00016 51 C 5 S Cor( 1S) 1.99949 52 C 5 S Val( 2S) 1.13363 53 C 5 S Ryd( 3S) 0.00146 54 C 5 S Ryd( 4S) 0.00004 55 C 5 px Val( 2p) 1.12288 56 C 5 px Ryd( 3p) 0.00560 57 C 5 py Val( 2p) 1.12288 58 C 5 py Ryd( 3p) 0.00560 59 C 5 pz Val( 2p) 1.12288 60 C 5 pz Ryd( 3p) 0.00560 61 C 5 dxy Ryd( 3d) 0.00115 62 C 5 dxz Ryd( 3d) 0.00115 63 C 5 dyz Ryd( 3d) 0.00115 64 C 5 dx2y2 Ryd( 3d) 0.00020 65 C 5 dz2 Ryd( 3d) 0.00020 66 H 6 S Val( 1S) 0.77990 67 H 6 S Ryd( 2S) 0.01640 68 H 6 px Ryd( 2p) 0.00021 69 H 6 py Ryd( 2p) 0.00016 70 H 6 pz Ryd( 2p) 0.00016 71 H 7 S Val( 1S) 0.77990 72 H 7 S Ryd( 2S) 0.01640 73 H 7 px Ryd( 2p) 0.00016 74 H 7 py Ryd( 2p) 0.00021 75 H 7 pz Ryd( 2p) 0.00016 76 H 8 S Val( 1S) 0.77990 77 H 8 S Ryd( 2S) 0.01640 78 H 8 px Ryd( 2p) 0.00016 79 H 8 py Ryd( 2p) 0.00016 80 H 8 pz Ryd( 2p) 0.00021 81 C 9 S Cor( 1S) 1.99949 82 C 9 S Val( 2S) 1.13363 83 C 9 S Ryd( 3S) 0.00146 84 C 9 S Ryd( 4S) 0.00004 85 C 9 px Val( 2p) 1.12288 86 C 9 px Ryd( 3p) 0.00560 87 C 9 py Val( 2p) 1.12288 88 C 9 py Ryd( 3p) 0.00560 89 C 9 pz Val( 2p) 1.12288 90 C 9 pz Ryd( 3p) 0.00560 91 C 9 dxy Ryd( 3d) 0.00115 92 C 9 dxz Ryd( 3d) 0.00115 93 C 9 dyz Ryd( 3d) 0.00115 94 C 9 dx2y2 Ryd( 3d) 0.00020 95 C 9 dz2 Ryd( 3d) 0.00020 96 H 10 S Val( 1S) 0.77990 97 H 10 S Ryd( 2S) 0.01640 98 H 10 px Ryd( 2p) 0.00016 99 H 10 py Ryd( 2p) 0.00016 100 H 10 pz Ryd( 2p) 0.00021 101 H 11 S Val( 1S) 0.77990 102 H 11 S Ryd( 2S) 0.01640 103 H 11 px Ryd( 2p) 0.00021 104 H 11 py Ryd( 2p) 0.00016 105 H 11 pz Ryd( 2p) 0.00016 106 H 12 S Val( 1S) 0.77990 107 H 12 S Ryd( 2S) 0.01640 108 H 12 px Ryd( 2p) 0.00016 109 H 12 py Ryd( 2p) 0.00021 110 H 12 pz Ryd( 2p) 0.00016 111 H 13 S Val( 1S) 0.77990 112 H 13 S Ryd( 2S) 0.01640 113 H 13 px Ryd( 2p) 0.00016 114 H 13 py Ryd( 2p) 0.00016 115 H 13 pz Ryd( 2p) 0.00021 116 H 14 S Val( 1S) 0.77990 117 H 14 S Ryd( 2S) 0.01640 118 H 14 px Ryd( 2p) 0.00016 119 H 14 py Ryd( 2p) 0.00021 120 H 14 pz Ryd( 2p) 0.00016 121 H 15 S Val( 1S) 0.77990 122 H 15 S Ryd( 2S) 0.01640 123 H 15 px Ryd( 2p) 0.00021 124 H 15 py Ryd( 2p) 0.00016 125 H 15 pz Ryd( 2p) 0.00016 126 H 16 S Val( 1S) 0.77990 127 H 16 S Ryd( 2S) 0.01640 128 H 16 px Ryd( 2p) 0.00016 129 H 16 py Ryd( 2p) 0.00016 130 H 16 pz Ryd( 2p) 0.00021 131 H 17 S Val( 1S) 0.77990 132 H 17 S Ryd( 2S) 0.01640 133 H 17 px Ryd( 2p) 0.00021 134 H 17 py Ryd( 2p) 0.00016 135 H 17 pz Ryd( 2p) 0.00016 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.34228 1.99954 5.33318 0.00955 7.34228 C 2 -0.52392 1.99949 4.50228 0.02216 6.52392 C 3 -0.52392 1.99949 4.50228 0.02216 6.52392 H 4 0.20316 0.00000 0.77990 0.01694 0.79684 C 5 -0.52392 1.99949 4.50228 0.02216 6.52392 H 6 0.20316 0.00000 0.77990 0.01694 0.79684 H 7 0.20316 0.00000 0.77990 0.01694 0.79684 H 8 0.20316 0.00000 0.77990 0.01694 0.79684 C 9 -0.52392 1.99949 4.50228 0.02216 6.52392 H 10 0.20316 0.00000 0.77990 0.01694 0.79684 H 11 0.20316 0.00000 0.77990 0.01694 0.79684 H 12 0.20316 0.00000 0.77990 0.01694 0.79684 H 13 0.20316 0.00000 0.77990 0.01694 0.79684 H 14 0.20316 0.00000 0.77990 0.01694 0.79684 H 15 0.20316 0.00000 0.77990 0.01694 0.79684 H 16 0.20316 0.00000 0.77990 0.01694 0.79684 H 17 0.20316 0.00000 0.77990 0.01694 0.79684 ======================================================================= * Total * 0.00000 9.99749 32.70104 0.30147 43.00000 Natural Population -------------------------------------------------------- Core 9.99749 ( 99.9749% of 10) Valence 32.70104 ( 99.0941% of 33) Natural Minimal Basis 42.69853 ( 99.2989% of 43) Natural Rydberg Basis 0.30147 ( 0.7011% of 43) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.35)2p( 3.99) C 2 [core]2S( 1.13)2p( 3.37)3p( 0.02) C 3 [core]2S( 1.13)2p( 3.37)3p( 0.02) H 4 1S( 0.78)2S( 0.02) C 5 [core]2S( 1.13)2p( 3.37)3p( 0.02) H 6 1S( 0.78)2S( 0.02) H 7 1S( 0.78)2S( 0.02) H 8 1S( 0.78)2S( 0.02) C 9 [core]2S( 1.13)2p( 3.37)3p( 0.02) H 10 1S( 0.78)2S( 0.02) H 11 1S( 0.78)2S( 0.02) H 12 1S( 0.78)2S( 0.02) H 13 1S( 0.78)2S( 0.02) H 14 1S( 0.78)2S( 0.02) H 15 1S( 0.78)2S( 0.02) H 16 1S( 0.78)2S( 0.02) H 17 1S( 0.78)2S( 0.02) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99979 -14.26624 2 N 1 S Val( 2S) 0.71505 -0.61344 3 N 1 S Ryd( 3S) 0.00395 1.71737 4 N 1 S Ryd( 4S) 0.00004 4.09564 5 N 1 px Val( 2p) 0.66291 -0.27921 6 N 1 px Ryd( 3p) 0.00013 0.96930 7 N 1 py Val( 2p) 0.66291 -0.27921 8 N 1 py Ryd( 3p) 0.00013 0.96930 9 N 1 pz Val( 2p) 0.66291 -0.27921 10 N 1 pz Ryd( 3p) 0.00013 0.96930 11 N 1 dxy Ryd( 3d) 0.00050 2.33358 12 N 1 dxz Ryd( 3d) 0.00050 2.33358 13 N 1 dyz Ryd( 3d) 0.00050 2.33358 14 N 1 dx2y2 Ryd( 3d) 0.00032 1.91212 15 N 1 dz2 Ryd( 3d) 0.00032 1.91212 16 C 2 S Cor( 1S) 0.99975 -10.08853 17 C 2 S Val( 2S) 0.57902 -0.28409 18 C 2 S Ryd( 3S) 0.00082 1.30930 19 C 2 S Ryd( 4S) 0.00003 4.28776 20 C 2 px Val( 2p) 0.57490 -0.09169 21 C 2 px Ryd( 3p) 0.00430 0.67208 22 C 2 py Val( 2p) 0.57490 -0.09169 23 C 2 py Ryd( 3p) 0.00430 0.67208 24 C 2 pz Val( 2p) 0.57490 -0.09169 25 C 2 pz Ryd( 3p) 0.00430 0.67208 26 C 2 dxy Ryd( 3d) 0.00058 2.45047 27 C 2 dxz Ryd( 3d) 0.00058 2.45047 28 C 2 dyz Ryd( 3d) 0.00058 2.45047 29 C 2 dx2y2 Ryd( 3d) 0.00009 2.05264 30 C 2 dz2 Ryd( 3d) 0.00009 2.05264 31 C 3 S Cor( 1S) 0.99975 -10.08853 32 C 3 S Val( 2S) 0.57902 -0.28409 33 C 3 S Ryd( 3S) 0.00082 1.30930 34 C 3 S Ryd( 4S) 0.00003 4.28776 35 C 3 px Val( 2p) 0.57490 -0.09169 36 C 3 px Ryd( 3p) 0.00430 0.67208 37 C 3 py Val( 2p) 0.57490 -0.09169 38 C 3 py Ryd( 3p) 0.00430 0.67208 39 C 3 pz Val( 2p) 0.57490 -0.09169 40 C 3 pz Ryd( 3p) 0.00430 0.67208 41 C 3 dxy Ryd( 3d) 0.00058 2.45047 42 C 3 dxz Ryd( 3d) 0.00058 2.45047 43 C 3 dyz Ryd( 3d) 0.00058 2.45047 44 C 3 dx2y2 Ryd( 3d) 0.00009 2.05264 45 C 3 dz2 Ryd( 3d) 0.00009 2.05264 46 H 4 S Val( 1S) 0.40169 0.06212 47 H 4 S Ryd( 2S) 0.01580 0.68285 48 H 4 px Ryd( 2p) 0.00009 2.53670 49 H 4 py Ryd( 2p) 0.00012 2.56791 50 H 4 pz Ryd( 2p) 0.00009 2.53670 51 C 5 S Cor( 1S) 0.99975 -10.08853 52 C 5 S Val( 2S) 0.57902 -0.28409 53 C 5 S Ryd( 3S) 0.00082 1.30930 54 C 5 S Ryd( 4S) 0.00003 4.28776 55 C 5 px Val( 2p) 0.57490 -0.09169 56 C 5 px Ryd( 3p) 0.00430 0.67208 57 C 5 py Val( 2p) 0.57490 -0.09169 58 C 5 py Ryd( 3p) 0.00430 0.67208 59 C 5 pz Val( 2p) 0.57490 -0.09169 60 C 5 pz Ryd( 3p) 0.00430 0.67208 61 C 5 dxy Ryd( 3d) 0.00058 2.45047 62 C 5 dxz Ryd( 3d) 0.00058 2.45047 63 C 5 dyz Ryd( 3d) 0.00058 2.45047 64 C 5 dx2y2 Ryd( 3d) 0.00009 2.05264 65 C 5 dz2 Ryd( 3d) 0.00009 2.05264 66 H 6 S Val( 1S) 0.40169 0.06212 67 H 6 S Ryd( 2S) 0.01580 0.68285 68 H 6 px Ryd( 2p) 0.00012 2.56791 69 H 6 py Ryd( 2p) 0.00009 2.53670 70 H 6 pz Ryd( 2p) 0.00009 2.53670 71 H 7 S Val( 1S) 0.40169 0.06212 72 H 7 S Ryd( 2S) 0.01580 0.68285 73 H 7 px Ryd( 2p) 0.00009 2.53670 74 H 7 py Ryd( 2p) 0.00012 2.56791 75 H 7 pz Ryd( 2p) 0.00009 2.53670 76 H 8 S Val( 1S) 0.40169 0.06212 77 H 8 S Ryd( 2S) 0.01580 0.68285 78 H 8 px Ryd( 2p) 0.00009 2.53670 79 H 8 py Ryd( 2p) 0.00009 2.53670 80 H 8 pz Ryd( 2p) 0.00012 2.56791 81 C 9 S Cor( 1S) 0.99975 -10.08853 82 C 9 S Val( 2S) 0.57902 -0.28409 83 C 9 S Ryd( 3S) 0.00082 1.30930 84 C 9 S Ryd( 4S) 0.00003 4.28776 85 C 9 px Val( 2p) 0.57490 -0.09169 86 C 9 px Ryd( 3p) 0.00430 0.67208 87 C 9 py Val( 2p) 0.57490 -0.09169 88 C 9 py Ryd( 3p) 0.00430 0.67208 89 C 9 pz Val( 2p) 0.57490 -0.09169 90 C 9 pz Ryd( 3p) 0.00430 0.67208 91 C 9 dxy Ryd( 3d) 0.00058 2.45047 92 C 9 dxz Ryd( 3d) 0.00058 2.45047 93 C 9 dyz Ryd( 3d) 0.00058 2.45047 94 C 9 dx2y2 Ryd( 3d) 0.00009 2.05264 95 C 9 dz2 Ryd( 3d) 0.00009 2.05264 96 H 10 S Val( 1S) 0.40169 0.06212 97 H 10 S Ryd( 2S) 0.01580 0.68285 98 H 10 px Ryd( 2p) 0.00009 2.53670 99 H 10 py Ryd( 2p) 0.00009 2.53670 100 H 10 pz Ryd( 2p) 0.00012 2.56791 101 H 11 S Val( 1S) 0.40169 0.06212 102 H 11 S Ryd( 2S) 0.01580 0.68285 103 H 11 px Ryd( 2p) 0.00012 2.56791 104 H 11 py Ryd( 2p) 0.00009 2.53670 105 H 11 pz Ryd( 2p) 0.00009 2.53670 106 H 12 S Val( 1S) 0.40169 0.06212 107 H 12 S Ryd( 2S) 0.01580 0.68285 108 H 12 px Ryd( 2p) 0.00009 2.53670 109 H 12 py Ryd( 2p) 0.00012 2.56791 110 H 12 pz Ryd( 2p) 0.00009 2.53670 111 H 13 S Val( 1S) 0.40169 0.06212 112 H 13 S Ryd( 2S) 0.01580 0.68285 113 H 13 px Ryd( 2p) 0.00009 2.53670 114 H 13 py Ryd( 2p) 0.00009 2.53670 115 H 13 pz Ryd( 2p) 0.00012 2.56791 116 H 14 S Val( 1S) 0.40169 0.06212 117 H 14 S Ryd( 2S) 0.01580 0.68285 118 H 14 px Ryd( 2p) 0.00009 2.53670 119 H 14 py Ryd( 2p) 0.00012 2.56791 120 H 14 pz Ryd( 2p) 0.00009 2.53670 121 H 15 S Val( 1S) 0.40169 0.06212 122 H 15 S Ryd( 2S) 0.01580 0.68285 123 H 15 px Ryd( 2p) 0.00012 2.56791 124 H 15 py Ryd( 2p) 0.00009 2.53670 125 H 15 pz Ryd( 2p) 0.00009 2.53670 126 H 16 S Val( 1S) 0.40169 0.06212 127 H 16 S Ryd( 2S) 0.01580 0.68285 128 H 16 px Ryd( 2p) 0.00009 2.53670 129 H 16 py Ryd( 2p) 0.00009 2.53670 130 H 16 pz Ryd( 2p) 0.00012 2.56791 131 H 17 S Val( 1S) 0.40169 0.06212 132 H 17 S Ryd( 2S) 0.01580 0.68285 133 H 17 px Ryd( 2p) 0.00012 2.56791 134 H 17 py Ryd( 2p) 0.00009 2.53670 135 H 17 pz Ryd( 2p) 0.00009 2.53670 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.21011 0.99979 2.70379 0.00654 3.71011 C 2 -0.31914 0.99975 2.30372 0.01567 3.31914 C 3 -0.31914 0.99975 2.30372 0.01567 3.31914 H 4 0.08222 0.00000 0.40169 0.01609 0.41778 C 5 -0.31914 0.99975 2.30372 0.01567 3.31914 H 6 0.08222 0.00000 0.40169 0.01609 0.41778 H 7 0.08222 0.00000 0.40169 0.01609 0.41778 H 8 0.08222 0.00000 0.40169 0.01609 0.41778 C 9 -0.31914 0.99975 2.30372 0.01567 3.31914 H 10 0.08222 0.00000 0.40169 0.01609 0.41778 H 11 0.08222 0.00000 0.40169 0.01609 0.41778 H 12 0.08222 0.00000 0.40169 0.01609 0.41778 H 13 0.08222 0.00000 0.40169 0.01609 0.41778 H 14 0.08222 0.00000 0.40169 0.01609 0.41778 H 15 0.08222 0.00000 0.40169 0.01609 0.41778 H 16 0.08222 0.00000 0.40169 0.01609 0.41778 H 17 0.08222 0.00000 0.40169 0.01609 0.41778 ======================================================================= * Total * -0.50000 4.99879 16.73891 0.26230 22.00000 Natural Population -------------------------------------------------------- Core 4.99879 ( 99.9758% of 5) Valence 16.73891 ( 98.4642% of 17) Natural Minimal Basis 21.73770 ( 98.8077% of 22) Natural Rydberg Basis 0.26230 ( 1.1923% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.72)2p( 1.99) C 2 [core]2S( 0.58)2p( 1.72)3p( 0.01) C 3 [core]2S( 0.58)2p( 1.72)3p( 0.01) H 4 1S( 0.40)2S( 0.02) C 5 [core]2S( 0.58)2p( 1.72)3p( 0.01) H 6 1S( 0.40)2S( 0.02) H 7 1S( 0.40)2S( 0.02) H 8 1S( 0.40)2S( 0.02) C 9 [core]2S( 0.58)2p( 1.72)3p( 0.01) H 10 1S( 0.40)2S( 0.02) H 11 1S( 0.40)2S( 0.02) H 12 1S( 0.40)2S( 0.02) H 13 1S( 0.40)2S( 0.02) H 14 1S( 0.40)2S( 0.02) H 15 1S( 0.40)2S( 0.02) H 16 1S( 0.40)2S( 0.02) H 17 1S( 0.40)2S( 0.02) 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 20.98336 1.01664 5 17 0 0 1 0 0.01 2(2) 0.90 20.98336 1.01664 5 17 0 0 1 0 0.01 3(1) 0.80 20.98336 1.01664 5 17 0 0 1 0 0.01 4(2) 0.80 20.98336 1.01664 5 17 0 0 1 0 0.01 5(1) 0.70 20.94001 1.05999 5 16 0 1 1 0 0.01 6(2) 0.70 20.94001 1.05999 5 16 0 1 1 0 0.01 7(1) 0.60 15.83670 6.16330 5 0 0 17 1 15 0.21 8(2) 0.60 15.83670 6.16330 5 0 0 17 1 15 0.21 9(1) 0.50 15.83670 6.16330 5 0 0 17 1 15 0.21 10(2) 0.50 15.83670 6.16330 5 0 0 17 1 15 0.21 11(1) 0.90 20.98336 1.01664 5 17 0 0 1 0 0.01 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure --- Apparent excited state configuration --- The following "inverted" NBO labels reflect the actual hybrid overlap: NBO 2 has been relabelled BD* NBO 75 has been relabelled RY -------------------------------------------------------- Core 4.99879 ( 99.976% of 5) Valence Lewis 15.94212 ( 93.777% of 17) ================== ============================ Total Lewis 20.94091 ( 95.186% of 22) ----------------------------------------------------- Valence non-Lewis 0.80176 ( 3.644% of 22) Rydberg non-Lewis 0.25733 ( 1.170% of 22) ================== ============================ Total non-Lewis 1.05909 ( 4.814% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99296) BD ( 1) N 1 - C 2 ( 66.06%) 0.8128* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0068 -0.0001 0.4999 0.0003 0.4999 0.0003 0.4999 0.0003 0.0101 0.0101 0.0101 0.0000 0.0000 ( 33.94%) 0.5826* C 2 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.16%) 0.0003 0.4499 -0.0197 0.0017 -0.5144 -0.0251 -0.5144 -0.0251 -0.5144 -0.0251 0.0230 0.0230 0.0230 0.0000 0.0000 2. (0.05927) BD*( 1) N 1 - C 2 ( 33.94%) 0.5826* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0068 0.0001 -0.4999 -0.0003 -0.4999 -0.0003 -0.4999 -0.0003 -0.0101 -0.0101 -0.0101 0.0000 0.0000 ( 66.06%) -0.8128* C 2 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.16%) -0.0003 -0.4499 0.0197 -0.0017 0.5144 0.0251 0.5144 0.0251 0.5144 0.0251 -0.0230 -0.0230 -0.0230 0.0000 0.0000 3. (0.99296) BD ( 1) N 1 - C 3 ( 66.06%) 0.8128* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0068 -0.0001 -0.4999 -0.0003 -0.4999 -0.0003 0.4999 0.0003 0.0101 -0.0101 -0.0101 0.0000 0.0000 ( 33.94%) 0.5826* C 3 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.16%) 0.0003 0.4499 -0.0197 0.0017 0.5144 0.0251 0.5144 0.0251 -0.5144 -0.0251 0.0230 -0.0230 -0.0230 0.0000 0.0000 4. (0.99296) BD ( 1) N 1 - C 5 ( 66.06%) 0.8128* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0068 -0.0001 -0.4999 -0.0003 0.4999 0.0003 -0.4999 -0.0003 -0.0101 0.0101 -0.0101 0.0000 0.0000 ( 33.94%) 0.5826* C 5 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.16%) 0.0003 0.4499 -0.0197 0.0017 0.5144 0.0251 -0.5144 -0.0251 0.5144 0.0251 -0.0230 0.0230 -0.0230 0.0000 0.0000 5. (0.99296) BD ( 1) N 1 - C 9 ( 66.06%) 0.8128* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0068 -0.0001 0.4999 0.0003 -0.4999 -0.0003 -0.4999 -0.0003 -0.0101 -0.0101 0.0101 0.0000 0.0000 ( 33.94%) 0.5826* C 9 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.16%) 0.0003 0.4499 -0.0197 0.0017 -0.5144 -0.0251 0.5144 0.0251 0.5144 0.0251 -0.0230 -0.0230 0.0230 0.0000 0.0000 6. (0.99612) BD ( 1) C 2 - H 13 ( 62.72%) 0.7919* C 2 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 0.4827 0.0080 0.4827 0.0080 -0.5169 0.0162 0.0101 -0.0134 -0.0134 0.0000 0.0054 ( 37.28%) 0.6106* H 13 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0128 -0.0128 0.0118 7. (0.99612) BD ( 1) C 2 - H 14 ( 62.72%) 0.7919* C 2 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 0.4827 0.0080 -0.5169 0.0162 0.4827 0.0080 -0.0134 0.0101 -0.0134 -0.0047 -0.0027 ( 37.28%) 0.6106* H 14 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0128 0.0118 -0.0128 8. (0.99612) BD ( 1) C 2 - H 15 ( 62.72%) 0.7919* C 2 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 -0.5169 0.0162 0.4827 0.0080 0.4827 0.0080 -0.0134 -0.0134 0.0101 0.0047 -0.0027 ( 37.28%) 0.6106* H 15 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0118 -0.0128 -0.0128 9. (0.99612) BD ( 1) C 3 - H 4 ( 62.72%) 0.7919* C 3 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 -0.4827 -0.0080 0.5169 -0.0162 0.4827 0.0080 -0.0134 -0.0101 0.0134 -0.0047 -0.0027 ( 37.28%) 0.6106* H 4 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0128 -0.0118 -0.0128 10. (0.99612) BD ( 1) C 3 - H 16 ( 62.72%) 0.7919* C 3 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 -0.4827 -0.0080 -0.4827 -0.0080 -0.5169 0.0162 0.0101 0.0134 0.0134 0.0000 0.0054 ( 37.28%) 0.6106* H 16 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0128 0.0128 0.0118 11. (0.99612) BD ( 1) C 3 - H 17 ( 62.72%) 0.7919* C 3 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 -0.5169 0.0162 0.4827 0.0080 -0.4827 -0.0080 0.0134 -0.0134 0.0101 -0.0047 0.0027 ( 37.28%) 0.6106* H 17 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0118 -0.0128 0.0128 12. (0.99612) BD ( 1) C 5 - H 6 ( 62.72%) 0.7919* C 5 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 0.5169 -0.0162 0.4827 0.0080 -0.4827 -0.0080 0.0134 -0.0134 -0.0101 0.0047 -0.0027 ( 37.28%) 0.6106* H 6 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0118 -0.0128 0.0128 13. (0.99612) BD ( 1) C 5 - H 7 ( 62.72%) 0.7919* C 5 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 -0.4827 -0.0080 -0.5169 0.0162 -0.4827 -0.0080 0.0134 0.0101 0.0134 -0.0047 -0.0027 ( 37.28%) 0.6106* H 7 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0128 0.0118 0.0128 14. (0.99612) BD ( 1) C 5 - H 8 ( 62.72%) 0.7919* C 5 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 -0.4827 -0.0080 0.4827 0.0080 0.5169 -0.0162 -0.0101 -0.0134 0.0134 0.0000 0.0054 ( 37.28%) 0.6106* H 8 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0128 -0.0128 -0.0118 15. (0.99612) BD ( 1) C 9 - H 10 ( 62.72%) 0.7919* C 9 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 0.4827 0.0080 -0.4827 -0.0080 0.5169 -0.0162 -0.0101 0.0134 -0.0134 0.0000 0.0054 ( 37.28%) 0.6106* H 10 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0128 0.0128 -0.0118 16. (0.99612) BD ( 1) C 9 - H 11 ( 62.72%) 0.7919* C 9 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 0.5169 -0.0162 0.4827 0.0080 0.4827 0.0080 -0.0134 -0.0134 -0.0101 -0.0047 0.0027 ( 37.28%) 0.6106* H 11 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0118 -0.0128 -0.0128 17. (0.99612) BD ( 1) C 9 - H 12 ( 62.72%) 0.7919* C 9 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 0.4827 0.0080 0.5169 -0.0162 -0.4827 -0.0080 0.0134 -0.0101 -0.0134 -0.0047 -0.0027 ( 37.28%) 0.6106* H 12 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0128 -0.0118 0.0128 18. (0.99979) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99975) CR ( 1) C 2 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. (0.99975) CR ( 1) C 3 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) 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 22. (0.99975) 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 23. (0.00430) RY*( 1) N 1 s(100.00%) 0.0000 0.0136 0.9996 0.0251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (0.00032) RY*( 2) N 1 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 25. (0.00032) RY*( 3) N 1 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 26. (0.00027) RY*( 4) N 1 s( 0.00%)p 1.00( 1.57%)d62.86( 98.43%) 0.0000 0.0000 0.0000 0.0000 -0.0201 -0.1235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9921 0.0000 0.0000 27. (0.00027) RY*( 5) N 1 s( 0.00%)p 1.00( 1.57%)d62.86( 98.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 -0.1235 0.9921 0.0000 0.0000 0.0000 0.0000 28. (0.00027) RY*( 6) N 1 s( 0.00%)p 1.00( 1.57%)d62.86( 98.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 -0.1235 0.0000 0.0000 0.0000 0.9921 0.0000 0.0000 0.0000 29. (0.00013) RY*( 7) N 1 s( 0.00%)p 1.00( 98.48%)d 0.02( 1.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0031 0.9923 0.1235 0.0000 0.0000 0.0000 0.0000 30. (0.00013) RY*( 8) N 1 s( 0.00%)p 1.00( 98.48%)d 0.02( 1.52%) 0.0000 0.0000 0.0000 0.0000 -0.0031 0.9923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1235 0.0000 0.0000 31. (0.00013) RY*( 9) N 1 s( 0.00%)p 1.00( 98.48%)d 0.02( 1.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0031 0.9923 0.0000 0.0000 0.0000 0.1235 0.0000 0.0000 0.0000 32. (0.00004) RY*(10) N 1 s(100.00%) 33. (0.01322) RY*( 1) C 2 s( 0.63%)p99.99( 95.31%)d 6.50( 4.07%) 0.0000 0.0088 0.0691 -0.0375 0.0343 -0.5626 0.0343 -0.5626 0.0343 -0.5626 0.1164 0.1164 0.1164 0.0000 0.0000 34. (0.00125) RY*( 2) C 2 s( 0.00%)p 1.00( 88.58%)d 0.13( 11.42%) 0.0000 0.0000 0.0000 0.0000 0.0088 0.6653 -0.0088 -0.6656 0.0000 0.0002 0.0001 -0.1859 0.1859 -0.2122 -0.0001 35. (0.00125) RY*( 3) C 2 s( 0.00%)p 1.00( 88.58%)d 0.13( 11.42%) 0.0000 0.0000 0.0000 0.0000 -0.0051 -0.3844 -0.0051 -0.3840 0.0102 0.7684 0.2147 -0.1073 -0.1074 0.0001 -0.2122 36. (0.00060) RY*( 4) C 2 s( 93.32%)p 0.01( 1.31%)d 0.06( 5.37%) 0.0000 0.0047 0.9645 0.0550 -0.0081 0.0655 -0.0081 0.0655 -0.0081 0.0655 0.1338 0.1338 0.1338 0.0000 0.0000 37. (0.00001) RY*( 5) C 2 s( 99.81%)p 0.00( 0.19%)d 0.00( 0.00%) 38. (0.00001) RY*( 6) C 2 s( 2.14%)p 2.59( 5.53%)d43.20( 92.34%) 39. (0.00001) RY*( 7) C 2 s( 2.06%)p 2.70( 5.56%)d44.77( 92.37%) 40. (0.00001) RY*( 8) C 2 s( 2.01%)p 2.78( 5.59%)d45.88( 92.40%) 41. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 4.84%)d19.66( 95.16%) 42. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 4.84%)d19.66( 95.16%) 43. (0.01322) RY*( 1) C 3 s( 0.63%)p99.99( 95.31%)d 6.50( 4.07%) 0.0000 0.0088 0.0691 -0.0375 -0.0343 0.5626 -0.0343 0.5626 0.0343 -0.5626 0.1164 -0.1164 -0.1164 0.0000 0.0000 44. (0.00125) RY*( 2) C 3 s( 0.00%)p 1.00( 88.58%)d 0.13( 11.42%) 0.0000 0.0000 0.0000 0.0000 0.0088 0.6653 -0.0088 -0.6656 0.0000 -0.0002 -0.0001 -0.1859 0.1859 0.2122 0.0001 45. (0.00125) RY*( 3) C 3 s( 0.00%)p 1.00( 88.58%)d 0.13( 11.42%) 0.0000 0.0000 0.0000 0.0000 0.0051 0.3844 0.0051 0.3840 0.0102 0.7684 0.2147 0.1073 0.1074 0.0001 -0.2122 46. (0.00060) RY*( 4) C 3 s( 93.32%)p 0.01( 1.31%)d 0.06( 5.37%) 0.0000 0.0047 0.9645 0.0550 0.0081 -0.0655 0.0081 -0.0655 -0.0081 0.0655 0.1338 -0.1338 -0.1338 0.0000 0.0000 47. (0.00001) RY*( 5) C 3 s( 99.81%)p 0.00( 0.19%)d 0.00( 0.00%) 48. (0.00001) RY*( 6) C 3 s( 2.14%)p 2.59( 5.53%)d43.20( 92.34%) 49. (0.00001) RY*( 7) C 3 s( 2.06%)p 2.70( 5.56%)d44.77( 92.37%) 50. (0.00001) RY*( 8) C 3 s( 2.01%)p 2.78( 5.59%)d45.88( 92.40%) 51. (0.00001) RY*( 9) C 3 s( 0.00%)p 1.00( 4.84%)d19.66( 95.16%) 52. (0.00001) RY*(10) C 3 s( 0.00%)p 1.00( 4.84%)d19.66( 95.16%) 53. (0.01682) RY*( 1) H 4 s( 99.55%)p 0.00( 0.45%) -0.0302 0.9973 -0.0077 -0.0663 0.0077 54. (0.00003) RY*( 2) H 4 s( 0.42%)p99.99( 99.58%) 55. (0.00003) RY*( 3) H 4 s( 0.03%)p99.99( 99.97%) 56. (0.00000) RY*( 4) H 4 s( 0.05%)p99.99( 99.95%) 57. (0.01322) RY*( 1) C 5 s( 0.63%)p99.99( 95.31%)d 6.50( 4.07%) 0.0000 0.0088 0.0691 -0.0375 -0.0343 0.5626 0.0343 -0.5626 -0.0343 0.5626 -0.1164 0.1164 -0.1164 0.0000 0.0000 58. (0.00125) RY*( 2) C 5 s( 0.00%)p 1.00( 88.58%)d 0.13( 11.42%) 0.0000 0.0000 0.0000 0.0000 0.0088 0.6653 0.0088 0.6656 0.0000 0.0002 0.0001 0.1859 0.1859 0.2122 0.0001 59. (0.00125) RY*( 3) C 5 s( 0.00%)p 1.00( 88.58%)d 0.13( 11.42%) 0.0000 0.0000 0.0000 0.0000 -0.0051 -0.3844 0.0051 0.3840 0.0102 0.7684 0.2147 0.1073 -0.1074 -0.0001 0.2122 60. (0.00060) RY*( 4) C 5 s( 93.32%)p 0.01( 1.31%)d 0.06( 5.37%) 0.0000 0.0047 0.9645 0.0550 0.0081 -0.0655 -0.0081 0.0655 0.0081 -0.0655 -0.1338 0.1338 -0.1338 0.0000 0.0000 61. (0.00001) RY*( 5) C 5 s( 99.81%)p 0.00( 0.19%)d 0.00( 0.00%) 62. (0.00001) RY*( 6) C 5 s( 2.14%)p 2.59( 5.53%)d43.20( 92.34%) 63. (0.00001) RY*( 7) C 5 s( 2.06%)p 2.70( 5.56%)d44.77( 92.37%) 64. (0.00001) RY*( 8) C 5 s( 2.01%)p 2.78( 5.59%)d45.88( 92.40%) 65. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 4.84%)d19.66( 95.16%) 66. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 4.84%)d19.66( 95.16%) 67. (0.01682) RY*( 1) H 6 s( 99.55%)p 0.00( 0.45%) -0.0302 0.9973 -0.0663 0.0077 -0.0077 68. (0.00003) RY*( 2) H 6 s( 0.42%)p99.99( 99.58%) 69. (0.00003) RY*( 3) H 6 s( 0.03%)p99.99( 99.97%) 70. (0.00000) RY*( 4) H 6 s( 0.05%)p99.99( 99.95%) 71. (0.01682) RY*( 1) H 7 s( 99.55%)p 0.00( 0.45%) -0.0302 0.9973 -0.0077 0.0663 -0.0077 72. (0.00003) RY*( 2) H 7 s( 0.42%)p99.99( 99.58%) 73. (0.00003) RY*( 3) H 7 s( 0.03%)p99.99( 99.97%) 74. (0.00000) RY*( 4) H 7 s( 0.05%)p99.99( 99.95%) 75. (0.01682) RY ( 1) H 8 s( 99.55%)p 0.00( 0.45%) -0.0302 0.9973 -0.0077 0.0077 -0.0663 76. (0.00003) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 77. (0.00003) RY*( 3) H 8 s( 0.45%)p99.99( 99.55%) 78. (0.00000) RY*( 4) H 8 s( 0.05%)p99.99( 99.95%) 79. (0.01322) RY*( 1) C 9 s( 0.63%)p99.99( 95.31%)d 6.50( 4.07%) 0.0000 0.0088 0.0691 -0.0375 0.0343 -0.5626 -0.0343 0.5626 -0.0343 0.5626 -0.1164 -0.1164 0.1164 0.0000 0.0000 80. (0.00125) RY*( 2) C 9 s( 0.00%)p 1.00( 88.58%)d 0.13( 11.42%) 0.0000 0.0000 0.0000 0.0000 0.0088 0.6653 0.0088 0.6656 0.0000 -0.0002 -0.0001 0.1859 0.1859 -0.2122 -0.0001 81. (0.00125) RY*( 3) C 9 s( 0.00%)p 1.00( 88.58%)d 0.13( 11.42%) 0.0000 0.0000 0.0000 0.0000 0.0051 0.3844 -0.0051 -0.3840 0.0102 0.7684 0.2147 -0.1073 0.1074 -0.0001 0.2122 82. (0.00060) RY*( 4) C 9 s( 93.32%)p 0.01( 1.31%)d 0.06( 5.37%) 0.0000 0.0047 0.9645 0.0550 -0.0081 0.0655 0.0081 -0.0655 0.0081 -0.0655 -0.1338 -0.1338 0.1338 0.0000 0.0000 83. (0.00001) RY*( 5) C 9 s( 99.81%)p 0.00( 0.19%)d 0.00( 0.00%) 84. (0.00001) RY*( 6) C 9 s( 2.14%)p 2.59( 5.53%)d43.20( 92.34%) 85. (0.00001) RY*( 7) C 9 s( 2.06%)p 2.70( 5.56%)d44.77( 92.37%) 86. (0.00001) RY*( 8) C 9 s( 2.01%)p 2.78( 5.59%)d45.88( 92.40%) 87. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 4.84%)d19.66( 95.16%) 88. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 4.84%)d19.66( 95.16%) 89. (0.01682) RY*( 1) H 10 s( 99.55%)p 0.00( 0.45%) -0.0302 0.9973 0.0077 -0.0077 -0.0663 90. (0.00003) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 91. (0.00003) RY*( 3) H 10 s( 0.45%)p99.99( 99.55%) 92. (0.00000) RY*( 4) H 10 s( 0.05%)p99.99( 99.95%) 93. (0.01682) RY*( 1) H 11 s( 99.55%)p 0.00( 0.45%) -0.0302 0.9973 0.0663 -0.0077 -0.0077 94. (0.00003) RY*( 2) H 11 s( 0.42%)p99.99( 99.58%) 95. (0.00003) RY*( 3) H 11 s( 0.03%)p99.99( 99.97%) 96. (0.00000) RY*( 4) H 11 s( 0.05%)p99.99( 99.95%) 97. (0.01682) RY*( 1) H 12 s( 99.55%)p 0.00( 0.45%) -0.0302 0.9973 0.0077 -0.0663 -0.0077 98. (0.00003) RY*( 2) H 12 s( 0.42%)p99.99( 99.58%) 99. (0.00003) RY*( 3) H 12 s( 0.03%)p99.99( 99.97%) 100. (0.00000) RY*( 4) H 12 s( 0.05%)p99.99( 99.95%) 101. (0.01682) RY*( 1) H 13 s( 99.55%)p 0.00( 0.45%) -0.0302 0.9973 0.0077 0.0077 0.0663 102. (0.00003) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 103. (0.00003) RY*( 3) H 13 s( 0.45%)p99.99( 99.55%) 104. (0.00000) RY*( 4) H 13 s( 0.05%)p99.99( 99.95%) 105. (0.01682) RY*( 1) H 14 s( 99.55%)p 0.00( 0.45%) -0.0302 0.9973 0.0077 0.0663 0.0077 106. (0.00003) RY*( 2) H 14 s( 0.42%)p99.99( 99.58%) 107. (0.00003) RY*( 3) H 14 s( 0.03%)p99.99( 99.97%) 108. (0.00000) RY*( 4) H 14 s( 0.05%)p99.99( 99.95%) 109. (0.01682) RY*( 1) H 15 s( 99.55%)p 0.00( 0.45%) -0.0302 0.9973 0.0663 0.0077 0.0077 110. (0.00003) RY*( 2) H 15 s( 0.42%)p99.99( 99.58%) 111. (0.00003) RY*( 3) H 15 s( 0.03%)p99.99( 99.97%) 112. (0.00000) RY*( 4) H 15 s( 0.05%)p99.99( 99.95%) 113. (0.01682) RY*( 1) H 16 s( 99.55%)p 0.00( 0.45%) -0.0302 0.9973 -0.0077 -0.0077 0.0663 114. (0.00003) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00003) RY*( 3) H 16 s( 0.45%)p99.99( 99.55%) 116. (0.00000) RY*( 4) H 16 s( 0.05%)p99.99( 99.95%) 117. (0.01682) RY*( 1) H 17 s( 99.55%)p 0.00( 0.45%) -0.0302 0.9973 -0.0663 -0.0077 0.0077 118. (0.00003) RY*( 2) H 17 s( 0.42%)p99.99( 99.58%) 119. (0.00003) RY*( 3) H 17 s( 0.03%)p99.99( 99.97%) 120. (0.00000) RY*( 4) H 17 s( 0.05%)p99.99( 99.95%) 121. (0.05927) BD*( 1) N 1 - C 3 ( 33.94%) 0.5826* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0068 0.0001 0.4999 0.0003 0.4999 0.0003 -0.4999 -0.0003 -0.0101 0.0101 0.0101 0.0000 0.0000 ( 66.06%) -0.8128* C 3 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.16%) -0.0003 -0.4499 0.0197 -0.0017 -0.5144 -0.0251 -0.5144 -0.0251 0.5144 0.0251 -0.0230 0.0230 0.0230 0.0000 0.0000 122. (0.05927) BD*( 1) N 1 - C 5 ( 33.94%) 0.5826* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0068 0.0001 0.4999 0.0003 -0.4999 -0.0003 0.4999 0.0003 0.0101 -0.0101 0.0101 0.0000 0.0000 ( 66.06%) -0.8128* C 5 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.16%) -0.0003 -0.4499 0.0197 -0.0017 -0.5144 -0.0251 0.5144 0.0251 -0.5144 -0.0251 0.0230 -0.0230 0.0230 0.0000 0.0000 123. (0.05927) BD*( 1) N 1 - C 9 ( 33.94%) 0.5826* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0068 0.0001 -0.4999 -0.0003 0.4999 0.0003 0.4999 0.0003 0.0101 0.0101 -0.0101 0.0000 0.0000 ( 66.06%) -0.8128* C 9 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.16%) -0.0003 -0.4499 0.0197 -0.0017 0.5144 0.0251 -0.5144 -0.0251 -0.5144 -0.0251 0.0230 0.0230 -0.0230 0.0000 0.0000 124. (0.04706) BD*( 1) C 2 - H 13 ( 37.28%) 0.6106* C 2 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 -0.4827 -0.0080 -0.4827 -0.0080 0.5169 -0.0162 -0.0101 0.0134 0.0134 0.0000 -0.0054 ( 62.72%) -0.7919* H 13 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0128 0.0128 -0.0118 125. (0.04706) BD*( 1) C 2 - H 14 ( 37.28%) 0.6106* C 2 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 -0.4827 -0.0080 0.5169 -0.0162 -0.4827 -0.0080 0.0134 -0.0101 0.0134 0.0047 0.0027 ( 62.72%) -0.7919* H 14 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0128 -0.0118 0.0128 126. (0.04706) BD*( 1) C 2 - H 15 ( 37.28%) 0.6106* C 2 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 0.5169 -0.0162 -0.4827 -0.0080 -0.4827 -0.0080 0.0134 0.0134 -0.0101 -0.0047 0.0027 ( 62.72%) -0.7919* H 15 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0118 0.0128 0.0128 127. (0.04706) BD*( 1) C 3 - H 4 ( 37.28%) 0.6106* C 3 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 0.4827 0.0080 -0.5169 0.0162 -0.4827 -0.0080 0.0134 0.0101 -0.0134 0.0047 0.0027 ( 62.72%) -0.7919* H 4 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0128 0.0118 0.0128 128. (0.04706) BD*( 1) C 3 - H 16 ( 37.28%) 0.6106* C 3 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 0.4827 0.0080 0.4827 0.0080 0.5169 -0.0162 -0.0101 -0.0134 -0.0134 0.0000 -0.0054 ( 62.72%) -0.7919* H 16 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0128 -0.0128 -0.0118 129. (0.04706) BD*( 1) C 3 - H 17 ( 37.28%) 0.6106* C 3 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 0.5169 -0.0162 -0.4827 -0.0080 0.4827 0.0080 -0.0134 0.0134 -0.0101 0.0047 -0.0027 ( 62.72%) -0.7919* H 17 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0118 0.0128 -0.0128 130. (0.04706) BD*( 1) C 5 - H 6 ( 37.28%) 0.6106* C 5 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 -0.5169 0.0162 -0.4827 -0.0080 0.4827 0.0080 -0.0134 0.0134 0.0101 -0.0047 0.0027 ( 62.72%) -0.7919* H 6 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0118 0.0128 -0.0128 131. (0.04706) BD*( 1) C 5 - H 7 ( 37.28%) 0.6106* C 5 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 0.4827 0.0080 0.5169 -0.0162 0.4827 0.0080 -0.0134 -0.0101 -0.0134 0.0047 0.0027 ( 62.72%) -0.7919* H 7 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0128 -0.0118 -0.0128 132. (0.04706) BD*( 1) C 5 - H 8 ( 37.28%) 0.6106* C 5 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 0.4827 0.0080 -0.4827 -0.0080 -0.5169 0.0162 0.0101 0.0134 -0.0134 0.0000 -0.0054 ( 62.72%) -0.7919* H 8 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0128 0.0128 0.0118 133. (0.04706) BD*( 1) C 9 - H 10 ( 37.28%) 0.6106* C 9 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 -0.4827 -0.0080 0.4827 0.0080 -0.5169 0.0162 0.0101 -0.0134 0.0134 0.0000 -0.0054 ( 62.72%) -0.7919* H 10 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0128 -0.0128 0.0118 134. (0.04706) BD*( 1) C 9 - H 11 ( 37.28%) 0.6106* C 9 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 -0.5169 0.0162 -0.4827 -0.0080 -0.4827 -0.0080 0.0134 0.0134 0.0101 0.0047 -0.0027 ( 62.72%) -0.7919* H 11 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0118 0.0128 0.0128 135. (0.04706) BD*( 1) C 9 - H 12 ( 37.28%) 0.6106* C 9 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 -0.4827 -0.0080 -0.5169 0.0162 0.4827 0.0080 -0.0134 0.0101 0.0134 0.0047 0.0027 ( 62.72%) -0.7919* H 12 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0128 0.0118 -0.0128 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 ======================================================================================== 6. BD ( 1) C 2 - H 13 129.0 45.0 125.8 45.0 3.2 -- -- -- 7. BD ( 1) C 2 - H 14 56.7 311.1 55.0 314.4 3.2 -- -- -- 8. BD ( 1) C 2 - H 15 56.7 138.9 55.0 135.6 3.2 -- -- -- 9. BD ( 1) C 3 - H 4 56.7 131.1 55.0 134.4 3.2 -- -- -- 10. BD ( 1) C 3 - H 16 129.0 225.0 125.8 225.0 3.2 -- -- -- 11. BD ( 1) C 3 - H 17 56.7 318.9 55.0 315.6 3.2 -- -- -- 12. BD ( 1) C 5 - H 6 123.3 41.1 125.0 44.4 3.2 -- -- -- 13. BD ( 1) C 5 - H 7 123.3 228.9 125.0 225.6 3.2 -- -- -- 14. BD ( 1) C 5 - H 8 51.0 135.0 54.2 135.0 3.2 -- -- -- 15. BD ( 1) C 9 - H 10 51.0 315.0 54.2 315.0 3.2 -- -- -- 16. BD ( 1) C 9 - H 11 123.3 221.1 125.0 224.4 3.2 -- -- -- 17. BD ( 1) C 9 - H 12 123.3 48.9 125.0 45.6 3.2 -- -- -- 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) N 1 - C 2 / 45. RY*( 3) C 3 0.57 1.57 0.038 1. BD ( 1) N 1 - C 2 / 58. RY*( 2) C 5 0.42 1.57 0.033 1. BD ( 1) N 1 - C 2 / 80. RY*( 2) C 9 0.42 1.57 0.033 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 3 - H 16 0.43 1.13 0.028 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 5 - H 7 0.43 1.13 0.028 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 9 - H 11 0.43 1.13 0.028 2. BD*( 1) N 1 - C 2 / 33. RY*( 1) C 2 3.44 0.40 0.175 2. BD*( 1) N 1 - C 2 / 36. RY*( 4) C 2 0.35 1.19 0.105 3. BD ( 1) N 1 - C 3 / 35. RY*( 3) C 2 0.57 1.57 0.038 3. BD ( 1) N 1 - C 3 / 58. RY*( 2) C 5 0.42 1.57 0.033 3. BD ( 1) N 1 - C 3 / 80. RY*( 2) C 9 0.42 1.57 0.033 3. BD ( 1) N 1 - C 3 /124. BD*( 1) C 2 - H 13 0.43 1.13 0.028 3. BD ( 1) N 1 - C 3 /130. BD*( 1) C 5 - H 6 0.43 1.13 0.028 3. BD ( 1) N 1 - C 3 /135. BD*( 1) C 9 - H 12 0.43 1.13 0.028 4. BD ( 1) N 1 - C 5 / 34. RY*( 2) C 2 0.42 1.57 0.033 4. BD ( 1) N 1 - C 5 / 44. RY*( 2) C 3 0.42 1.57 0.033 4. BD ( 1) N 1 - C 5 / 81. RY*( 3) C 9 0.57 1.57 0.038 4. BD ( 1) N 1 - C 5 /125. BD*( 1) C 2 - H 14 0.43 1.13 0.028 4. BD ( 1) N 1 - C 5 /129. BD*( 1) C 3 - H 17 0.43 1.13 0.028 4. BD ( 1) N 1 - C 5 /133. BD*( 1) C 9 - H 10 0.43 1.13 0.028 5. BD ( 1) N 1 - C 9 / 34. RY*( 2) C 2 0.42 1.57 0.033 5. BD ( 1) N 1 - C 9 / 44. RY*( 2) C 3 0.42 1.57 0.033 5. BD ( 1) N 1 - C 9 / 59. RY*( 3) C 5 0.57 1.57 0.038 5. BD ( 1) N 1 - C 9 /126. BD*( 1) C 2 - H 15 0.43 1.13 0.028 5. BD ( 1) N 1 - C 9 /127. BD*( 1) C 3 - H 4 0.43 1.13 0.028 5. BD ( 1) N 1 - C 9 /132. BD*( 1) C 5 - H 8 0.43 1.13 0.028 6. BD ( 1) C 2 - H 13 /121. BD*( 1) N 1 - C 3 1.18 0.76 0.039 7. BD ( 1) C 2 - H 14 /122. BD*( 1) N 1 - C 5 1.18 0.76 0.039 8. BD ( 1) C 2 - H 15 /123. BD*( 1) N 1 - C 9 1.18 0.76 0.039 9. BD ( 1) C 3 - H 4 /123. BD*( 1) N 1 - C 9 1.18 0.76 0.039 10. BD ( 1) C 3 - H 16 / 2. BD*( 1) N 1 - C 2 1.18 0.76 0.039 11. BD ( 1) C 3 - H 17 /122. BD*( 1) N 1 - C 5 1.18 0.76 0.039 12. BD ( 1) C 5 - H 6 /121. BD*( 1) N 1 - C 3 1.18 0.76 0.039 13. BD ( 1) C 5 - H 7 / 2. BD*( 1) N 1 - C 2 1.18 0.76 0.039 14. BD ( 1) C 5 - H 8 /123. BD*( 1) N 1 - C 9 1.18 0.76 0.039 15. BD ( 1) C 9 - H 10 /122. BD*( 1) N 1 - C 5 1.18 0.76 0.039 16. BD ( 1) C 9 - H 11 / 2. BD*( 1) N 1 - C 2 1.18 0.76 0.039 17. BD ( 1) C 9 - H 12 /121. BD*( 1) N 1 - C 3 1.18 0.76 0.039 18. CR ( 1) N 1 / 33. RY*( 1) C 2 0.47 14.92 0.107 18. CR ( 1) N 1 / 43. RY*( 1) C 3 0.47 14.92 0.107 18. CR ( 1) N 1 / 57. RY*( 1) C 5 0.47 14.92 0.107 18. CR ( 1) N 1 / 79. RY*( 1) C 9 0.47 14.92 0.107 19. CR ( 1) C 2 /101. RY*( 1) H 13 0.30 10.77 0.072 19. CR ( 1) C 2 /105. RY*( 1) H 14 0.30 10.77 0.072 19. CR ( 1) C 2 /109. RY*( 1) H 15 0.30 10.77 0.072 20. CR ( 1) C 3 / 53. RY*( 1) H 4 0.30 10.77 0.072 20. CR ( 1) C 3 /113. RY*( 1) H 16 0.30 10.77 0.072 20. CR ( 1) C 3 /117. RY*( 1) H 17 0.30 10.77 0.072 21. CR ( 1) C 5 / 67. RY*( 1) H 6 0.30 10.77 0.072 21. CR ( 1) C 5 / 71. RY*( 1) H 7 0.30 10.77 0.072 21. CR ( 1) C 5 / 75. RY ( 1) H 8 0.30 10.77 0.072 22. CR ( 1) C 9 / 89. RY*( 1) H 10 0.30 10.77 0.072 22. CR ( 1) C 9 / 93. RY*( 1) H 11 0.30 10.77 0.072 22. CR ( 1) C 9 / 97. RY*( 1) H 12 0.30 10.77 0.072 121. BD*( 1) N 1 - C 3 / 43. RY*( 1) C 3 3.44 0.40 0.175 121. BD*( 1) N 1 - C 3 / 46. RY*( 4) C 3 0.35 1.19 0.105 122. BD*( 1) N 1 - C 5 / 57. RY*( 1) C 5 3.44 0.40 0.175 122. BD*( 1) N 1 - C 5 / 60. RY*( 4) C 5 0.35 1.19 0.105 123. BD*( 1) N 1 - C 9 / 79. RY*( 1) C 9 3.44 0.40 0.175 123. BD*( 1) N 1 - C 9 / 82. RY*( 4) C 9 0.35 1.19 0.105 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 0.99296 -0.68291 45(v),128(v),131(v),134(v) 58(v),80(v) 2. BD*( 1) N 1 - C 2 0.05927 0.24539 3. BD ( 1) N 1 - C 3 0.99296 -0.68291 35(v),124(v),130(v),135(v) 80(v),58(v) 4. BD ( 1) N 1 - C 5 0.99296 -0.68291 81(v),125(v),129(v),133(v) 34(v),44(v) 5. BD ( 1) N 1 - C 9 0.99296 -0.68291 59(v),126(v),127(v),132(v) 44(v),34(v) 6. BD ( 1) C 2 - H 13 0.99612 -0.51188 121(v) 7. BD ( 1) C 2 - H 14 0.99612 -0.51188 122(v) 8. BD ( 1) C 2 - H 15 0.99612 -0.51188 123(v) 9. BD ( 1) C 3 - H 4 0.99612 -0.51188 123(v) 10. BD ( 1) C 3 - H 16 0.99612 -0.51188 2(v) 11. BD ( 1) C 3 - H 17 0.99612 -0.51188 122(v) 12. BD ( 1) C 5 - H 6 0.99612 -0.51188 121(v) 13. BD ( 1) C 5 - H 7 0.99612 -0.51188 2(v) 14. BD ( 1) C 5 - H 8 0.99612 -0.51188 123(v) 15. BD ( 1) C 9 - H 10 0.99612 -0.51188 122(v) 16. BD ( 1) C 9 - H 11 0.99612 -0.51188 2(v) 17. BD ( 1) C 9 - H 12 0.99612 -0.51188 121(v) 18. CR ( 1) N 1 0.99979 -14.26617 33(v),43(v),57(v),79(v) 19. CR ( 1) C 2 0.99975 -10.08831 101(v),105(v),109(v) 20. CR ( 1) C 3 0.99975 -10.08831 53(v),113(v),117(v) 21. CR ( 1) C 5 0.99975 -10.08831 67(v),71(v),75(v) 22. CR ( 1) C 9 0.99975 -10.08831 89(v),93(v),97(v) 23. RY*( 1) N 1 0.00430 1.72663 24. RY*( 2) N 1 0.00032 1.91212 25. RY*( 3) N 1 0.00032 1.91212 26. RY*( 4) N 1 0.00027 2.34344 27. RY*( 5) N 1 0.00027 2.34344 28. RY*( 6) N 1 0.00027 2.34344 29. RY*( 7) N 1 0.00013 0.95725 30. RY*( 8) N 1 0.00013 0.95725 31. RY*( 9) N 1 0.00013 0.95725 32. RY*( 10) N 1 0.00004 4.08419 33. RY*( 1) C 2 0.01322 0.65028 34. RY*( 2) C 2 0.00125 0.88376 35. RY*( 3) C 2 0.00125 0.88376 36. RY*( 4) C 2 0.00060 1.44000 37. RY*( 5) C 2 0.00001 4.22694 38. RY*( 6) C 2 0.00001 2.30750 39. RY*( 7) C 2 0.00001 2.30942 40. RY*( 8) C 2 0.00001 2.31069 41. RY*( 9) C 2 0.00001 2.01246 42. RY*( 10) C 2 0.00001 2.01246 43. RY*( 1) C 3 0.01322 0.65028 44. RY*( 2) C 3 0.00125 0.88376 45. RY*( 3) C 3 0.00125 0.88376 46. RY*( 4) C 3 0.00060 1.44000 47. RY*( 5) C 3 0.00001 4.22694 48. RY*( 6) C 3 0.00001 2.30750 49. RY*( 7) C 3 0.00001 2.30942 50. RY*( 8) C 3 0.00001 2.31069 51. RY*( 9) C 3 0.00001 2.01246 52. RY*( 10) C 3 0.00001 2.01246 53. RY*( 1) H 4 0.01682 0.68050 54. RY*( 2) H 4 0.00003 2.36940 55. RY*( 3) H 4 0.00003 2.35407 56. RY*( 4) H 4 0.00000 2.89922 57. RY*( 1) C 5 0.01322 0.65028 58. RY*( 2) C 5 0.00125 0.88376 59. RY*( 3) C 5 0.00125 0.88376 60. RY*( 4) C 5 0.00060 1.44000 61. RY*( 5) C 5 0.00001 4.22694 62. RY*( 6) C 5 0.00001 2.30750 63. RY*( 7) C 5 0.00001 2.30942 64. RY*( 8) C 5 0.00001 2.31069 65. RY*( 9) C 5 0.00001 2.01246 66. RY*( 10) C 5 0.00001 2.01246 67. RY*( 1) H 6 0.01682 0.68050 68. RY*( 2) H 6 0.00003 2.36940 69. RY*( 3) H 6 0.00003 2.35407 70. RY*( 4) H 6 0.00000 2.89922 71. RY*( 1) H 7 0.01682 0.68050 72. RY*( 2) H 7 0.00003 2.36940 73. RY*( 3) H 7 0.00003 2.35407 74. RY*( 4) H 7 0.00000 2.89922 75. RY ( 1) H 8 0.01682 0.68050 76. RY*( 2) H 8 0.00003 2.35298 77. RY*( 3) H 8 0.00003 2.37049 78. RY*( 4) H 8 0.00000 2.89922 79. RY*( 1) C 9 0.01322 0.65028 80. RY*( 2) C 9 0.00125 0.88376 81. RY*( 3) C 9 0.00125 0.88376 82. RY*( 4) C 9 0.00060 1.44000 83. RY*( 5) C 9 0.00001 4.22694 84. RY*( 6) C 9 0.00001 2.30750 85. RY*( 7) C 9 0.00001 2.30942 86. RY*( 8) C 9 0.00001 2.31069 87. RY*( 9) C 9 0.00001 2.01246 88. RY*( 10) C 9 0.00001 2.01246 89. RY*( 1) H 10 0.01682 0.68050 90. RY*( 2) H 10 0.00003 2.35298 91. RY*( 3) H 10 0.00003 2.37049 92. RY*( 4) H 10 0.00000 2.89922 93. RY*( 1) H 11 0.01682 0.68050 94. RY*( 2) H 11 0.00003 2.36940 95. RY*( 3) H 11 0.00003 2.35407 96. RY*( 4) H 11 0.00000 2.89922 97. RY*( 1) H 12 0.01682 0.68050 98. RY*( 2) H 12 0.00003 2.36940 99. RY*( 3) H 12 0.00003 2.35407 100. RY*( 4) H 12 0.00000 2.89922 101. RY*( 1) H 13 0.01682 0.68050 102. RY*( 2) H 13 0.00003 2.35298 103. RY*( 3) H 13 0.00003 2.37049 104. RY*( 4) H 13 0.00000 2.89922 105. RY*( 1) H 14 0.01682 0.68050 106. RY*( 2) H 14 0.00003 2.36940 107. RY*( 3) H 14 0.00003 2.35407 108. RY*( 4) H 14 0.00000 2.89922 109. RY*( 1) H 15 0.01682 0.68050 110. RY*( 2) H 15 0.00003 2.36940 111. RY*( 3) H 15 0.00003 2.35407 112. RY*( 4) H 15 0.00000 2.89922 113. RY*( 1) H 16 0.01682 0.68050 114. RY*( 2) H 16 0.00003 2.35298 115. RY*( 3) H 16 0.00003 2.37049 116. RY*( 4) H 16 0.00000 2.89922 117. RY*( 1) H 17 0.01682 0.68050 118. RY*( 2) H 17 0.00003 2.36940 119. RY*( 3) H 17 0.00003 2.35407 120. RY*( 4) H 17 0.00000 2.89922 121. BD*( 1) N 1 - C 3 0.05927 0.24539 122. BD*( 1) N 1 - C 5 0.05927 0.24539 123. BD*( 1) N 1 - C 9 0.05927 0.24539 124. BD*( 1) C 2 - H 13 0.04706 0.44508 125. BD*( 1) C 2 - H 14 0.04706 0.44508 126. BD*( 1) C 2 - H 15 0.04706 0.44508 127. BD*( 1) C 3 - H 4 0.04706 0.44508 128. BD*( 1) C 3 - H 16 0.04706 0.44508 129. BD*( 1) C 3 - H 17 0.04706 0.44508 130. BD*( 1) C 5 - H 6 0.04706 0.44508 131. BD*( 1) C 5 - H 7 0.04706 0.44508 132. BD*( 1) C 5 - H 8 0.04706 0.44508 133. BD*( 1) C 9 - H 10 0.04706 0.44508 134. BD*( 1) C 9 - H 11 0.04706 0.44508 135. BD*( 1) C 9 - H 12 0.04706 0.44508 ------------------------------- Total Lewis 20.92409 ( 95.1095%) Valence non-Lewis 0.80176 ( 3.6444%) Rydberg non-Lewis 0.27415 ( 1.2461%) ------------------------------- Total unit 1 22.00000 (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 N 1 S Cor( 1S) 0.99976 -14.26368 2 N 1 S Val( 2S) 0.63137 -0.60280 3 N 1 S Ryd( 3S) 0.00042 1.71980 4 N 1 S Ryd( 4S) 0.00003 4.09832 5 N 1 px Val( 2p) 0.66601 -0.27681 6 N 1 px Ryd( 3p) 0.00012 0.97185 7 N 1 py Val( 2p) 0.66601 -0.27681 8 N 1 py Ryd( 3p) 0.00012 0.97185 9 N 1 pz Val( 2p) 0.66601 -0.27681 10 N 1 pz Ryd( 3p) 0.00012 0.97185 11 N 1 dxy Ryd( 3d) 0.00052 2.33556 12 N 1 dxz Ryd( 3d) 0.00052 2.33556 13 N 1 dyz Ryd( 3d) 0.00052 2.33556 14 N 1 dx2y2 Ryd( 3d) 0.00033 1.91341 15 N 1 dz2 Ryd( 3d) 0.00033 1.91341 16 C 2 S Cor( 1S) 0.99974 -10.08661 17 C 2 S Val( 2S) 0.55461 -0.27464 18 C 2 S Ryd( 3S) 0.00063 1.31362 19 C 2 S Ryd( 4S) 0.00001 4.29250 20 C 2 px Val( 2p) 0.54798 -0.08343 21 C 2 px Ryd( 3p) 0.00131 0.67620 22 C 2 py Val( 2p) 0.54798 -0.08343 23 C 2 py Ryd( 3p) 0.00131 0.67620 24 C 2 pz Val( 2p) 0.54798 -0.08343 25 C 2 pz Ryd( 3p) 0.00131 0.67620 26 C 2 dxy Ryd( 3d) 0.00057 2.45611 27 C 2 dxz Ryd( 3d) 0.00057 2.45611 28 C 2 dyz Ryd( 3d) 0.00057 2.45611 29 C 2 dx2y2 Ryd( 3d) 0.00011 2.05779 30 C 2 dz2 Ryd( 3d) 0.00011 2.05779 31 C 3 S Cor( 1S) 0.99974 -10.08661 32 C 3 S Val( 2S) 0.55461 -0.27464 33 C 3 S Ryd( 3S) 0.00063 1.31362 34 C 3 S Ryd( 4S) 0.00001 4.29250 35 C 3 px Val( 2p) 0.54798 -0.08343 36 C 3 px Ryd( 3p) 0.00131 0.67620 37 C 3 py Val( 2p) 0.54798 -0.08343 38 C 3 py Ryd( 3p) 0.00131 0.67620 39 C 3 pz Val( 2p) 0.54798 -0.08343 40 C 3 pz Ryd( 3p) 0.00131 0.67620 41 C 3 dxy Ryd( 3d) 0.00057 2.45611 42 C 3 dxz Ryd( 3d) 0.00057 2.45611 43 C 3 dyz Ryd( 3d) 0.00057 2.45611 44 C 3 dx2y2 Ryd( 3d) 0.00011 2.05779 45 C 3 dz2 Ryd( 3d) 0.00011 2.05779 46 H 4 S Val( 1S) 0.37821 0.06673 47 H 4 S Ryd( 2S) 0.00060 0.68747 48 H 4 px Ryd( 2p) 0.00008 2.53799 49 H 4 py Ryd( 2p) 0.00009 2.57255 50 H 4 pz Ryd( 2p) 0.00008 2.53799 51 C 5 S Cor( 1S) 0.99974 -10.08661 52 C 5 S Val( 2S) 0.55461 -0.27464 53 C 5 S Ryd( 3S) 0.00063 1.31362 54 C 5 S Ryd( 4S) 0.00001 4.29250 55 C 5 px Val( 2p) 0.54798 -0.08343 56 C 5 px Ryd( 3p) 0.00131 0.67620 57 C 5 py Val( 2p) 0.54798 -0.08343 58 C 5 py Ryd( 3p) 0.00131 0.67620 59 C 5 pz Val( 2p) 0.54798 -0.08343 60 C 5 pz Ryd( 3p) 0.00131 0.67620 61 C 5 dxy Ryd( 3d) 0.00057 2.45611 62 C 5 dxz Ryd( 3d) 0.00057 2.45611 63 C 5 dyz Ryd( 3d) 0.00057 2.45611 64 C 5 dx2y2 Ryd( 3d) 0.00011 2.05779 65 C 5 dz2 Ryd( 3d) 0.00011 2.05779 66 H 6 S Val( 1S) 0.37821 0.06673 67 H 6 S Ryd( 2S) 0.00060 0.68747 68 H 6 px Ryd( 2p) 0.00009 2.57255 69 H 6 py Ryd( 2p) 0.00008 2.53799 70 H 6 pz Ryd( 2p) 0.00008 2.53799 71 H 7 S Val( 1S) 0.37821 0.06673 72 H 7 S Ryd( 2S) 0.00060 0.68747 73 H 7 px Ryd( 2p) 0.00008 2.53799 74 H 7 py Ryd( 2p) 0.00009 2.57255 75 H 7 pz Ryd( 2p) 0.00008 2.53799 76 H 8 S Val( 1S) 0.37821 0.06673 77 H 8 S Ryd( 2S) 0.00060 0.68747 78 H 8 px Ryd( 2p) 0.00008 2.53799 79 H 8 py Ryd( 2p) 0.00008 2.53799 80 H 8 pz Ryd( 2p) 0.00009 2.57255 81 C 9 S Cor( 1S) 0.99974 -10.08661 82 C 9 S Val( 2S) 0.55461 -0.27464 83 C 9 S Ryd( 3S) 0.00063 1.31362 84 C 9 S Ryd( 4S) 0.00001 4.29250 85 C 9 px Val( 2p) 0.54798 -0.08343 86 C 9 px Ryd( 3p) 0.00131 0.67620 87 C 9 py Val( 2p) 0.54798 -0.08343 88 C 9 py Ryd( 3p) 0.00131 0.67620 89 C 9 pz Val( 2p) 0.54798 -0.08343 90 C 9 pz Ryd( 3p) 0.00131 0.67620 91 C 9 dxy Ryd( 3d) 0.00057 2.45611 92 C 9 dxz Ryd( 3d) 0.00057 2.45611 93 C 9 dyz Ryd( 3d) 0.00057 2.45611 94 C 9 dx2y2 Ryd( 3d) 0.00011 2.05779 95 C 9 dz2 Ryd( 3d) 0.00011 2.05779 96 H 10 S Val( 1S) 0.37821 0.06673 97 H 10 S Ryd( 2S) 0.00060 0.68747 98 H 10 px Ryd( 2p) 0.00008 2.53799 99 H 10 py Ryd( 2p) 0.00008 2.53799 100 H 10 pz Ryd( 2p) 0.00009 2.57255 101 H 11 S Val( 1S) 0.37821 0.06673 102 H 11 S Ryd( 2S) 0.00060 0.68747 103 H 11 px Ryd( 2p) 0.00009 2.57255 104 H 11 py Ryd( 2p) 0.00008 2.53799 105 H 11 pz Ryd( 2p) 0.00008 2.53799 106 H 12 S Val( 1S) 0.37821 0.06673 107 H 12 S Ryd( 2S) 0.00060 0.68747 108 H 12 px Ryd( 2p) 0.00008 2.53799 109 H 12 py Ryd( 2p) 0.00009 2.57255 110 H 12 pz Ryd( 2p) 0.00008 2.53799 111 H 13 S Val( 1S) 0.37821 0.06673 112 H 13 S Ryd( 2S) 0.00060 0.68747 113 H 13 px Ryd( 2p) 0.00008 2.53799 114 H 13 py Ryd( 2p) 0.00008 2.53799 115 H 13 pz Ryd( 2p) 0.00009 2.57255 116 H 14 S Val( 1S) 0.37821 0.06673 117 H 14 S Ryd( 2S) 0.00060 0.68747 118 H 14 px Ryd( 2p) 0.00008 2.53799 119 H 14 py Ryd( 2p) 0.00009 2.57255 120 H 14 pz Ryd( 2p) 0.00008 2.53799 121 H 15 S Val( 1S) 0.37821 0.06673 122 H 15 S Ryd( 2S) 0.00060 0.68747 123 H 15 px Ryd( 2p) 0.00009 2.57255 124 H 15 py Ryd( 2p) 0.00008 2.53799 125 H 15 pz Ryd( 2p) 0.00008 2.53799 126 H 16 S Val( 1S) 0.37821 0.06673 127 H 16 S Ryd( 2S) 0.00060 0.68747 128 H 16 px Ryd( 2p) 0.00008 2.53799 129 H 16 py Ryd( 2p) 0.00008 2.53799 130 H 16 pz Ryd( 2p) 0.00009 2.57255 131 H 17 S Val( 1S) 0.37821 0.06673 132 H 17 S Ryd( 2S) 0.00060 0.68747 133 H 17 px Ryd( 2p) 0.00009 2.57255 134 H 17 py Ryd( 2p) 0.00008 2.53799 135 H 17 pz Ryd( 2p) 0.00008 2.53799 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.13217 0.99976 2.62939 0.00302 3.63217 C 2 -0.20478 0.99974 2.19855 0.00649 3.20478 C 3 -0.20478 0.99974 2.19855 0.00649 3.20478 H 4 0.12094 0.00000 0.37821 0.00085 0.37906 C 5 -0.20478 0.99974 2.19855 0.00649 3.20478 H 6 0.12094 0.00000 0.37821 0.00085 0.37906 H 7 0.12094 0.00000 0.37821 0.00085 0.37906 H 8 0.12094 0.00000 0.37821 0.00085 0.37906 C 9 -0.20478 0.99974 2.19855 0.00649 3.20478 H 10 0.12094 0.00000 0.37821 0.00085 0.37906 H 11 0.12094 0.00000 0.37821 0.00085 0.37906 H 12 0.12094 0.00000 0.37821 0.00085 0.37906 H 13 0.12094 0.00000 0.37821 0.00085 0.37906 H 14 0.12094 0.00000 0.37821 0.00085 0.37906 H 15 0.12094 0.00000 0.37821 0.00085 0.37906 H 16 0.12094 0.00000 0.37821 0.00085 0.37906 H 17 0.12094 0.00000 0.37821 0.00085 0.37906 ======================================================================= * Total * 0.50000 4.99870 15.96213 0.03917 21.00000 Natural Population -------------------------------------------------------- Core 4.99870 ( 99.9739% of 5) Valence 15.96213 ( 99.7633% of 16) Natural Minimal Basis 20.96083 ( 99.8135% of 21) Natural Rydberg Basis 0.03917 ( 0.1865% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.63)2p( 2.00) C 2 [core]2S( 0.55)2p( 1.64) C 3 [core]2S( 0.55)2p( 1.64) H 4 1S( 0.38) C 5 [core]2S( 0.55)2p( 1.64) H 6 1S( 0.38) H 7 1S( 0.38) H 8 1S( 0.38) C 9 [core]2S( 0.55)2p( 1.64) H 10 1S( 0.38) H 11 1S( 0.38) H 12 1S( 0.38) H 13 1S( 0.38) H 14 1S( 0.38) H 15 1S( 0.38) H 16 1S( 0.38) H 17 1S( 0.38) 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 20.91539 0.08461 5 16 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.99869 ( 99.974% of 5) Valence Lewis 15.91670 ( 99.479% of 16) ================== ============================ Total Lewis 20.91539 ( 99.597% of 21) ----------------------------------------------------- Valence non-Lewis 0.06398 ( 0.305% of 21) Rydberg non-Lewis 0.02062 ( 0.098% of 21) ================== ============================ Total non-Lewis 0.08461 ( 0.403% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99252) BD ( 1) N 1 - C 2 ( 65.95%) 0.8121* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.4999 -0.0072 0.0000 0.4999 -0.0004 0.4999 -0.0004 0.4999 -0.0004 0.0103 0.0103 0.0103 0.0000 0.0000 ( 34.05%) 0.5835* C 2 s( 19.32%)p 4.17( 80.51%)d 0.01( 0.18%) 0.0003 0.4391 -0.0206 0.0018 -0.5175 -0.0243 -0.5175 -0.0243 -0.5175 -0.0243 0.0242 0.0242 0.0242 0.0000 0.0000 2. (0.99252) BD ( 1) N 1 - C 3 ( 65.95%) 0.8121* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.4999 0.0072 0.0000 0.4999 -0.0004 0.4999 -0.0004 -0.4999 0.0004 -0.0103 0.0103 0.0103 0.0000 0.0000 ( 34.05%) 0.5835* C 3 s( 19.32%)p 4.17( 80.51%)d 0.01( 0.18%) -0.0003 -0.4391 0.0206 -0.0018 -0.5175 -0.0243 -0.5175 -0.0243 0.5175 0.0243 -0.0242 0.0242 0.0242 0.0000 0.0000 3. (0.99252) BD ( 1) N 1 - C 5 ( 65.95%) 0.8121* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.4999 0.0072 0.0000 0.4999 -0.0004 -0.4999 0.0004 0.4999 -0.0004 0.0103 -0.0103 0.0103 0.0000 0.0000 ( 34.05%) 0.5835* C 5 s( 19.32%)p 4.17( 80.51%)d 0.01( 0.18%) -0.0003 -0.4391 0.0206 -0.0018 -0.5175 -0.0243 0.5175 0.0243 -0.5175 -0.0243 0.0242 -0.0242 0.0242 0.0000 0.0000 4. (0.99252) BD ( 1) N 1 - C 9 ( 65.95%) 0.8121* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.4999 -0.0072 0.0000 0.4999 -0.0004 -0.4999 0.0004 -0.4999 0.0004 -0.0103 -0.0103 0.0103 0.0000 0.0000 ( 34.05%) 0.5835* C 9 s( 19.32%)p 4.17( 80.51%)d 0.01( 0.18%) 0.0003 0.4391 -0.0206 0.0018 -0.5175 -0.0243 0.5175 0.0243 0.5175 0.0243 -0.0242 -0.0242 0.0242 0.0000 0.0000 5. (0.99555) BD ( 1) C 2 - H 13 ( 62.11%) 0.7881* C 2 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 0.5187 0.0019 0.0000 0.4790 0.0094 0.4790 0.0094 -0.5207 0.0170 0.0077 -0.0150 -0.0150 0.0000 0.0065 ( 37.89%) 0.6155* H 13 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0130 -0.0130 0.0128 6. (0.99555) BD ( 1) C 2 - H 14 ( 62.11%) 0.7881* C 2 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 0.5187 0.0019 0.0000 0.4790 0.0094 -0.5207 0.0170 0.4790 0.0094 -0.0150 0.0077 -0.0150 -0.0056 -0.0033 ( 37.89%) 0.6155* H 14 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0130 0.0128 -0.0130 7. (0.99555) BD ( 1) C 2 - H 15 ( 62.11%) 0.7881* C 2 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 0.5187 0.0019 0.0000 -0.5207 0.0170 0.4790 0.0094 0.4790 0.0094 -0.0150 -0.0150 0.0077 0.0056 -0.0033 ( 37.89%) 0.6155* H 15 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0128 -0.0130 -0.0130 8. (0.99555) BD ( 1) C 3 - H 4 ( 62.11%) 0.7881* C 3 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 0.5187 0.0019 0.0000 -0.4790 -0.0094 0.5207 -0.0170 0.4790 0.0094 -0.0150 -0.0077 0.0150 -0.0056 -0.0033 ( 37.89%) 0.6155* H 4 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0130 -0.0128 -0.0130 9. (0.99555) BD ( 1) C 3 - H 16 ( 62.11%) 0.7881* C 3 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 0.5187 0.0019 0.0000 -0.4790 -0.0094 -0.4790 -0.0094 -0.5207 0.0170 0.0077 0.0150 0.0150 0.0000 0.0065 ( 37.89%) 0.6155* H 16 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0130 0.0130 0.0128 10. (0.99555) BD ( 1) C 3 - H 17 ( 62.11%) 0.7881* C 3 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 -0.5187 -0.0019 0.0000 -0.5207 0.0170 0.4790 0.0094 -0.4790 -0.0094 0.0150 -0.0150 0.0077 -0.0056 0.0033 ( 37.89%) 0.6155* H 17 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0128 -0.0130 0.0130 11. (0.99555) BD ( 1) C 5 - H 6 ( 62.11%) 0.7881* C 5 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 0.5187 0.0019 0.0000 0.5207 -0.0170 0.4790 0.0094 -0.4790 -0.0094 0.0150 -0.0150 -0.0077 0.0056 -0.0033 ( 37.89%) 0.6155* H 6 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0128 -0.0130 0.0130 12. (0.99555) BD ( 1) C 5 - H 7 ( 62.11%) 0.7881* C 5 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 0.5187 0.0019 0.0000 -0.4790 -0.0094 -0.5207 0.0170 -0.4790 -0.0094 0.0150 0.0077 0.0150 -0.0056 -0.0033 ( 37.89%) 0.6155* H 7 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0130 0.0128 0.0130 13. (0.99555) BD ( 1) C 5 - H 8 ( 62.11%) 0.7881* C 5 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 0.5187 0.0019 0.0000 -0.4790 -0.0094 0.4790 0.0094 0.5207 -0.0170 -0.0077 -0.0150 0.0150 0.0000 0.0065 ( 37.89%) 0.6155* H 8 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0130 -0.0130 -0.0128 14. (0.99555) BD ( 1) C 9 - H 10 ( 62.11%) 0.7881* C 9 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 0.5187 0.0019 0.0000 0.4790 0.0094 -0.4790 -0.0094 0.5207 -0.0170 -0.0077 0.0150 -0.0150 0.0000 0.0065 ( 37.89%) 0.6155* H 10 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0130 0.0130 -0.0128 15. (0.99555) BD ( 1) C 9 - H 11 ( 62.11%) 0.7881* C 9 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 -0.5187 -0.0019 0.0000 0.5207 -0.0170 0.4790 0.0094 0.4790 0.0094 -0.0150 -0.0150 -0.0077 -0.0056 0.0033 ( 37.89%) 0.6155* H 11 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0128 -0.0130 -0.0130 16. (0.99555) BD ( 1) C 9 - H 12 ( 62.11%) 0.7881* C 9 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 0.5187 0.0019 0.0000 0.4790 0.0094 0.5207 -0.0170 -0.4790 -0.0094 0.0150 -0.0077 -0.0150 -0.0056 -0.0033 ( 37.89%) 0.6155* H 12 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0130 -0.0128 0.0130 17. (0.99976) CR ( 1) N 1 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 18. (0.99973) CR ( 1) C 2 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 3 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 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 21. (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 22. (0.00035) RY*( 1) N 1 s(100.00%) 0.0000 0.0137 0.9516 -0.3069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (0.00033) RY*( 2) N 1 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 24. (0.00033) RY*( 3) N 1 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 25. (0.00028) RY*( 4) N 1 s( 0.00%)p 1.00( 2.54%)d38.36( 97.46%) 0.0000 0.0000 0.0000 0.0000 -0.0204 -0.1581 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9872 0.0000 0.0000 26. (0.00028) RY*( 5) N 1 s( 0.00%)p 1.00( 2.54%)d38.36( 97.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0204 -0.1581 0.9872 0.0000 0.0000 0.0000 0.0000 27. (0.00028) RY*( 6) N 1 s( 0.00%)p 1.00( 2.54%)d38.36( 97.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0204 -0.1581 0.0000 0.0000 0.0000 0.9872 0.0000 0.0000 0.0000 28. (0.00012) RY*( 7) N 1 s( 0.00%)p 1.00( 97.50%)d 0.03( 2.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9874 0.1581 0.0000 0.0000 0.0000 0.0000 29. (0.00012) RY*( 8) N 1 s( 0.00%)p 1.00( 97.50%)d 0.03( 2.50%) 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1581 0.0000 0.0000 30. (0.00012) RY*( 9) N 1 s( 0.00%)p 1.00( 97.50%)d 0.03( 2.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9874 0.0000 0.0000 0.0000 0.1581 0.0000 0.0000 0.0000 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00128) RY*( 1) C 2 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 -0.0081 -0.6730 0.0079 0.6614 0.0001 0.0116 0.0032 0.1812 -0.1844 0.2064 -0.0031 33. (0.00128) RY*( 2) C 2 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 -0.0045 -0.3752 -0.0047 -0.3952 0.0092 0.7704 0.2111 -0.1083 -0.1028 -0.0031 -0.2064 34. (0.00075) RY*( 3) C 2 s( 63.35%)p 0.55( 35.09%)d 0.02( 1.56%) 0.0000 -0.0031 0.7947 0.0435 -0.0240 0.3412 -0.0240 0.3412 -0.0240 0.3412 0.0721 0.0721 0.0721 0.0000 0.0000 35. (0.00014) RY*( 4) C 2 s( 35.21%)p 1.76( 61.90%)d 0.08( 2.89%) 0.0000 0.0143 0.5472 0.2292 0.0229 -0.4537 0.0229 -0.4537 0.0229 -0.4537 0.0982 0.0982 0.0982 0.0000 0.0000 36. (0.00000) RY*( 5) C 2 s( 97.38%)p 0.03( 2.62%)d 0.00( 0.00%) 37. (0.00001) RY*( 6) C 2 s( 1.29%)p 3.85( 4.98%)d72.44( 93.73%) 38. (0.00001) RY*( 7) C 2 s( 1.32%)p 3.74( 4.94%)d70.99( 93.74%) 39. (0.00001) RY*( 8) C 2 s( 1.43%)p 3.35( 4.79%)d65.64( 93.78%) 40. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 3.96%)d24.24( 96.04%) 41. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 3.97%)d24.22( 96.03%) 42. (0.00128) RY*( 1) C 3 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 -0.0081 -0.6730 0.0079 0.6614 -0.0001 -0.0116 -0.0032 0.1812 -0.1844 -0.2064 0.0031 43. (0.00128) RY*( 2) C 3 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 0.0045 0.3752 0.0047 0.3952 0.0092 0.7704 0.2111 0.1083 0.1028 -0.0031 -0.2064 44. (0.00075) RY*( 3) C 3 s( 63.35%)p 0.55( 35.09%)d 0.02( 1.56%) 0.0000 -0.0031 0.7947 0.0435 0.0240 -0.3412 0.0240 -0.3412 -0.0240 0.3412 0.0721 -0.0721 -0.0721 0.0000 0.0000 45. (0.00014) RY*( 4) C 3 s( 35.21%)p 1.76( 61.90%)d 0.08( 2.89%) 0.0000 0.0143 0.5472 0.2292 -0.0229 0.4537 -0.0229 0.4537 0.0229 -0.4537 0.0982 -0.0982 -0.0982 0.0000 0.0000 46. (0.00000) RY*( 5) C 3 s( 97.38%)p 0.03( 2.62%)d 0.00( 0.00%) 47. (0.00001) RY*( 6) C 3 s( 1.29%)p 3.85( 4.98%)d72.44( 93.73%) 48. (0.00001) RY*( 7) C 3 s( 1.32%)p 3.74( 4.94%)d70.99( 93.74%) 49. (0.00001) RY*( 8) C 3 s( 1.43%)p 3.35( 4.79%)d65.64( 93.78%) 50. (0.00001) RY*( 9) C 3 s( 0.00%)p 1.00( 3.96%)d24.24( 96.04%) 51. (0.00001) RY*(10) C 3 s( 0.00%)p 1.00( 3.97%)d24.22( 96.03%) 52. (0.00033) RY*( 1) H 4 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0052 0.0973 -0.0052 53. (0.00003) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 54. (0.00002) RY*( 3) H 4 s( 0.90%)p99.99( 99.10%) 55. (0.00000) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 56. (0.00128) RY*( 1) C 5 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 0.0081 0.6730 0.0079 0.6614 -0.0001 -0.0116 -0.0032 0.1812 0.1844 0.2064 -0.0031 57. (0.00128) RY*( 2) C 5 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 -0.0045 -0.3752 0.0047 0.3952 0.0092 0.7704 0.2111 0.1083 -0.1028 0.0031 0.2064 58. (0.00075) RY*( 3) C 5 s( 63.35%)p 0.55( 35.09%)d 0.02( 1.56%) 0.0000 -0.0031 0.7947 0.0435 0.0240 -0.3412 -0.0240 0.3412 0.0240 -0.3412 -0.0721 0.0721 -0.0721 0.0000 0.0000 59. (0.00014) RY*( 4) C 5 s( 35.21%)p 1.76( 61.90%)d 0.08( 2.89%) 0.0000 0.0143 0.5472 0.2292 -0.0229 0.4537 0.0229 -0.4537 -0.0229 0.4537 -0.0982 0.0982 -0.0982 0.0000 0.0000 60. (0.00000) RY*( 5) C 5 s( 97.38%)p 0.03( 2.62%)d 0.00( 0.00%) 61. (0.00001) RY*( 6) C 5 s( 1.29%)p 3.85( 4.98%)d72.44( 93.73%) 62. (0.00001) RY*( 7) C 5 s( 1.32%)p 3.74( 4.94%)d70.99( 93.74%) 63. (0.00001) RY*( 8) C 5 s( 1.43%)p 3.35( 4.79%)d65.64( 93.78%) 64. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.96%)d24.24( 96.04%) 65. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 3.97%)d24.22( 96.03%) 66. (0.00033) RY*( 1) H 6 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0973 -0.0052 0.0052 67. (0.00002) RY*( 2) H 6 s( 0.90%)p99.99( 99.10%) 68. (0.00003) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 70. (0.00033) RY*( 1) H 7 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0052 -0.0973 0.0052 71. (0.00003) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 72. (0.00002) RY*( 3) H 7 s( 0.90%)p99.99( 99.10%) 73. (0.00000) RY*( 4) H 7 s( 0.10%)p99.99( 99.90%) 74. (0.00033) RY*( 1) H 8 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0052 -0.0052 0.0973 75. (0.00003) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 76. (0.00002) RY*( 3) H 8 s( 0.90%)p99.99( 99.10%) 77. (0.00000) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 78. (0.00128) RY*( 1) C 9 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 0.0081 0.6730 0.0079 0.6614 0.0001 0.0116 0.0032 0.1812 0.1844 -0.2064 0.0031 79. (0.00128) RY*( 2) C 9 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 0.0045 0.3752 -0.0047 -0.3952 0.0092 0.7704 0.2111 -0.1083 0.1028 0.0031 0.2064 80. (0.00075) RY*( 3) C 9 s( 63.35%)p 0.55( 35.09%)d 0.02( 1.56%) 0.0000 -0.0031 0.7947 0.0435 -0.0240 0.3412 0.0240 -0.3412 0.0240 -0.3412 -0.0721 -0.0721 0.0721 0.0000 0.0000 81. (0.00014) RY*( 4) C 9 s( 35.21%)p 1.76( 61.90%)d 0.08( 2.89%) 0.0000 0.0143 0.5472 0.2292 0.0229 -0.4537 -0.0229 0.4537 -0.0229 0.4537 -0.0982 -0.0982 0.0982 0.0000 0.0000 82. (0.00000) RY*( 5) C 9 s( 97.38%)p 0.03( 2.62%)d 0.00( 0.00%) 83. (0.00001) RY*( 6) C 9 s( 1.29%)p 3.85( 4.98%)d72.44( 93.73%) 84. (0.00001) RY*( 7) C 9 s( 1.32%)p 3.74( 4.94%)d70.99( 93.74%) 85. (0.00001) RY*( 8) C 9 s( 1.43%)p 3.35( 4.79%)d65.64( 93.78%) 86. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.96%)d24.24( 96.04%) 87. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 3.97%)d24.22( 96.03%) 88. (0.00033) RY*( 1) H 10 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 -0.0052 0.0052 0.0973 89. (0.00003) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 90. (0.00002) RY*( 3) H 10 s( 0.90%)p99.99( 99.10%) 91. (0.00000) RY*( 4) H 10 s( 0.10%)p99.99( 99.90%) 92. (0.00033) RY*( 1) H 11 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 -0.0973 0.0052 0.0052 93. (0.00002) RY*( 2) H 11 s( 0.90%)p99.99( 99.10%) 94. (0.00003) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 95. (0.00000) RY*( 4) H 11 s( 0.10%)p99.99( 99.90%) 96. (0.00033) RY*( 1) H 12 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 -0.0052 0.0973 0.0052 97. (0.00003) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 98. (0.00002) RY*( 3) H 12 s( 0.90%)p99.99( 99.10%) 99. (0.00000) RY*( 4) H 12 s( 0.10%)p99.99( 99.90%) 100. (0.00033) RY*( 1) H 13 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 -0.0052 -0.0052 -0.0973 101. (0.00003) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 102. (0.00002) RY*( 3) H 13 s( 0.90%)p99.99( 99.10%) 103. (0.00000) RY*( 4) H 13 s( 0.10%)p99.99( 99.90%) 104. (0.00033) RY*( 1) H 14 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 -0.0052 -0.0973 -0.0052 105. (0.00003) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 106. (0.00002) RY*( 3) H 14 s( 0.90%)p99.99( 99.10%) 107. (0.00000) RY*( 4) H 14 s( 0.10%)p99.99( 99.90%) 108. (0.00033) RY*( 1) H 15 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 -0.0973 -0.0052 -0.0052 109. (0.00002) RY*( 2) H 15 s( 0.90%)p99.99( 99.10%) 110. (0.00003) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.10%)p99.99( 99.90%) 112. (0.00033) RY*( 1) H 16 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0052 0.0052 -0.0973 113. (0.00003) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00002) RY*( 3) H 16 s( 0.90%)p99.99( 99.10%) 115. (0.00000) RY*( 4) H 16 s( 0.10%)p99.99( 99.90%) 116. (0.00033) RY*( 1) H 17 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0973 0.0052 -0.0052 117. (0.00002) RY*( 2) H 17 s( 0.90%)p99.99( 99.10%) 118. (0.00003) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.10%)p99.99( 99.90%) 120. (0.00869) BD*( 1) N 1 - C 2 ( 34.05%) 0.5835* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.4999 0.0072 0.0000 -0.4999 0.0004 -0.4999 0.0004 -0.4999 0.0004 -0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 65.95%) -0.8121* C 2 s( 19.32%)p 4.17( 80.51%)d 0.01( 0.18%) -0.0003 -0.4391 0.0206 -0.0018 0.5175 0.0243 0.5175 0.0243 0.5175 0.0243 -0.0242 -0.0242 -0.0242 0.0000 0.0000 121. (0.00869) BD*( 1) N 1 - C 3 ( 34.05%) 0.5835* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.4999 -0.0072 0.0000 -0.4999 0.0004 -0.4999 0.0004 0.4999 -0.0004 0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 65.95%) -0.8121* C 3 s( 19.32%)p 4.17( 80.51%)d 0.01( 0.18%) 0.0003 0.4391 -0.0206 0.0018 0.5175 0.0243 0.5175 0.0243 -0.5175 -0.0243 0.0242 -0.0242 -0.0242 0.0000 0.0000 122. (0.00869) BD*( 1) N 1 - C 5 ( 34.05%) 0.5835* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.4999 -0.0072 0.0000 -0.4999 0.0004 0.4999 -0.0004 -0.4999 0.0004 -0.0103 0.0103 -0.0103 0.0000 0.0000 ( 65.95%) -0.8121* C 5 s( 19.32%)p 4.17( 80.51%)d 0.01( 0.18%) 0.0003 0.4391 -0.0206 0.0018 0.5175 0.0243 -0.5175 -0.0243 0.5175 0.0243 -0.0242 0.0242 -0.0242 0.0000 0.0000 123. (0.00869) BD*( 1) N 1 - C 9 ( 34.05%) 0.5835* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.4999 0.0072 0.0000 -0.4999 0.0004 0.4999 -0.0004 0.4999 -0.0004 0.0103 0.0103 -0.0103 0.0000 0.0000 ( 65.95%) -0.8121* C 9 s( 19.32%)p 4.17( 80.51%)d 0.01( 0.18%) -0.0003 -0.4391 0.0206 -0.0018 0.5175 0.0243 -0.5175 -0.0243 -0.5175 -0.0243 0.0242 0.0242 -0.0242 0.0000 0.0000 124. (0.00243) BD*( 1) C 2 - H 13 ( 37.89%) 0.6155* C 2 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 -0.5187 -0.0019 0.0000 -0.4790 -0.0094 -0.4790 -0.0094 0.5207 -0.0170 -0.0077 0.0150 0.0150 0.0000 -0.0065 ( 62.11%) -0.7881* H 13 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0130 0.0130 -0.0128 125. (0.00243) BD*( 1) C 2 - H 14 ( 37.89%) 0.6155* C 2 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 -0.5187 -0.0019 0.0000 -0.4790 -0.0094 0.5207 -0.0170 -0.4790 -0.0094 0.0150 -0.0077 0.0150 0.0056 0.0033 ( 62.11%) -0.7881* H 14 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0130 -0.0128 0.0130 126. (0.00243) BD*( 1) C 2 - H 15 ( 37.89%) 0.6155* C 2 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 -0.5187 -0.0019 0.0000 0.5207 -0.0170 -0.4790 -0.0094 -0.4790 -0.0094 0.0150 0.0150 -0.0077 -0.0056 0.0033 ( 62.11%) -0.7881* H 15 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0128 0.0130 0.0130 127. (0.00243) BD*( 1) C 3 - H 4 ( 37.89%) 0.6155* C 3 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 -0.5187 -0.0019 0.0000 0.4790 0.0094 -0.5207 0.0170 -0.4790 -0.0094 0.0150 0.0077 -0.0150 0.0056 0.0033 ( 62.11%) -0.7881* H 4 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0130 0.0128 0.0130 128. (0.00243) BD*( 1) C 3 - H 16 ( 37.89%) 0.6155* C 3 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 -0.5187 -0.0019 0.0000 0.4790 0.0094 0.4790 0.0094 0.5207 -0.0170 -0.0077 -0.0150 -0.0150 0.0000 -0.0065 ( 62.11%) -0.7881* H 16 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0130 -0.0130 -0.0128 129. (0.00243) BD*( 1) C 3 - H 17 ( 37.89%) 0.6155* C 3 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 0.5187 0.0019 0.0000 0.5207 -0.0170 -0.4790 -0.0094 0.4790 0.0094 -0.0150 0.0150 -0.0077 0.0056 -0.0033 ( 62.11%) -0.7881* H 17 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0128 0.0130 -0.0130 130. (0.00243) BD*( 1) C 5 - H 6 ( 37.89%) 0.6155* C 5 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 -0.5187 -0.0019 0.0000 -0.5207 0.0170 -0.4790 -0.0094 0.4790 0.0094 -0.0150 0.0150 0.0077 -0.0056 0.0033 ( 62.11%) -0.7881* H 6 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0128 0.0130 -0.0130 131. (0.00243) BD*( 1) C 5 - H 7 ( 37.89%) 0.6155* C 5 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 -0.5187 -0.0019 0.0000 0.4790 0.0094 0.5207 -0.0170 0.4790 0.0094 -0.0150 -0.0077 -0.0150 0.0056 0.0033 ( 62.11%) -0.7881* H 7 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0130 -0.0128 -0.0130 132. (0.00243) BD*( 1) C 5 - H 8 ( 37.89%) 0.6155* C 5 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 -0.5187 -0.0019 0.0000 0.4790 0.0094 -0.4790 -0.0094 -0.5207 0.0170 0.0077 0.0150 -0.0150 0.0000 -0.0065 ( 62.11%) -0.7881* H 8 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0130 0.0130 0.0128 133. (0.00243) BD*( 1) C 9 - H 10 ( 37.89%) 0.6155* C 9 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 -0.5187 -0.0019 0.0000 -0.4790 -0.0094 0.4790 0.0094 -0.5207 0.0170 0.0077 -0.0150 0.0150 0.0000 -0.0065 ( 62.11%) -0.7881* H 10 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0130 -0.0130 0.0128 134. (0.00243) BD*( 1) C 9 - H 11 ( 37.89%) 0.6155* C 9 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 0.5187 0.0019 0.0000 -0.5207 0.0170 -0.4790 -0.0094 -0.4790 -0.0094 0.0150 0.0150 0.0077 0.0056 -0.0033 ( 62.11%) -0.7881* H 11 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0128 0.0130 0.0130 135. (0.00243) BD*( 1) C 9 - H 12 ( 37.89%) 0.6155* C 9 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 -0.5187 -0.0019 0.0000 -0.4790 -0.0094 -0.5207 0.0170 0.4790 0.0094 -0.0150 0.0077 0.0150 0.0056 0.0033 ( 62.11%) -0.7881* H 12 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0130 0.0128 -0.0130 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 ======================================================================================== 5. BD ( 1) C 2 - H 13 129.0 45.0 126.1 45.0 2.9 -- -- -- 6. BD ( 1) C 2 - H 14 56.7 311.1 55.2 314.1 2.9 -- -- -- 7. BD ( 1) C 2 - H 15 56.7 138.9 55.2 135.9 2.9 -- -- -- 8. BD ( 1) C 3 - H 4 56.7 131.1 55.2 134.1 2.9 -- -- -- 9. BD ( 1) C 3 - H 16 129.0 225.0 126.1 225.0 2.9 -- -- -- 10. BD ( 1) C 3 - H 17 56.7 318.9 55.2 315.9 2.9 -- -- -- 11. BD ( 1) C 5 - H 6 123.3 41.1 124.8 44.1 2.9 -- -- -- 12. BD ( 1) C 5 - H 7 123.3 228.9 124.8 225.9 2.9 -- -- -- 13. BD ( 1) C 5 - H 8 51.0 135.0 53.9 135.0 2.9 -- -- -- 14. BD ( 1) C 9 - H 10 51.0 315.0 53.9 315.0 2.9 -- -- -- 15. BD ( 1) C 9 - H 11 123.3 221.1 124.8 224.1 2.9 -- -- -- 16. BD ( 1) C 9 - H 12 123.3 48.9 124.8 45.9 2.9 -- -- -- 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) N 1 - C 2 / 43. RY*( 2) C 3 0.57 1.56 0.038 1. BD ( 1) N 1 - C 2 / 56. RY*( 1) C 5 0.42 1.56 0.032 1. BD ( 1) N 1 - C 2 / 78. RY*( 1) C 9 0.43 1.56 0.033 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 3 0.25 0.93 0.019 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 5 0.25 0.93 0.019 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 9 0.25 0.93 0.019 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 3 - H 16 0.47 1.13 0.029 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 5 - H 7 0.47 1.13 0.029 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 9 - H 11 0.47 1.13 0.029 2. BD ( 1) N 1 - C 3 / 33. RY*( 2) C 2 0.57 1.56 0.038 2. BD ( 1) N 1 - C 3 / 56. RY*( 1) C 5 0.43 1.56 0.033 2. BD ( 1) N 1 - C 3 / 78. RY*( 1) C 9 0.42 1.56 0.032 2. BD ( 1) N 1 - C 3 /120. BD*( 1) N 1 - C 2 0.25 0.93 0.019 2. BD ( 1) N 1 - C 3 /122. BD*( 1) N 1 - C 5 0.25 0.93 0.019 2. BD ( 1) N 1 - C 3 /123. BD*( 1) N 1 - C 9 0.25 0.93 0.019 2. BD ( 1) N 1 - C 3 /124. BD*( 1) C 2 - H 13 0.47 1.13 0.029 2. BD ( 1) N 1 - C 3 /130. BD*( 1) C 5 - H 6 0.47 1.13 0.029 2. BD ( 1) N 1 - C 3 /135. BD*( 1) C 9 - H 12 0.47 1.13 0.029 3. BD ( 1) N 1 - C 5 / 32. RY*( 1) C 2 0.42 1.56 0.032 3. BD ( 1) N 1 - C 5 / 42. RY*( 1) C 3 0.43 1.56 0.033 3. BD ( 1) N 1 - C 5 / 79. RY*( 2) C 9 0.57 1.56 0.038 3. BD ( 1) N 1 - C 5 /120. BD*( 1) N 1 - C 2 0.25 0.93 0.019 3. BD ( 1) N 1 - C 5 /121. BD*( 1) N 1 - C 3 0.25 0.93 0.019 3. BD ( 1) N 1 - C 5 /123. BD*( 1) N 1 - C 9 0.25 0.93 0.019 3. BD ( 1) N 1 - C 5 /125. BD*( 1) C 2 - H 14 0.47 1.13 0.029 3. BD ( 1) N 1 - C 5 /129. BD*( 1) C 3 - H 17 0.47 1.13 0.029 3. BD ( 1) N 1 - C 5 /133. BD*( 1) C 9 - H 10 0.47 1.13 0.029 4. BD ( 1) N 1 - C 9 / 32. RY*( 1) C 2 0.43 1.56 0.033 4. BD ( 1) N 1 - C 9 / 42. RY*( 1) C 3 0.42 1.56 0.032 4. BD ( 1) N 1 - C 9 / 57. RY*( 2) C 5 0.57 1.56 0.038 4. BD ( 1) N 1 - C 9 /120. BD*( 1) N 1 - C 2 0.25 0.93 0.019 4. BD ( 1) N 1 - C 9 /121. BD*( 1) N 1 - C 3 0.25 0.93 0.019 4. BD ( 1) N 1 - C 9 /122. BD*( 1) N 1 - C 5 0.25 0.93 0.019 4. BD ( 1) N 1 - C 9 /126. BD*( 1) C 2 - H 15 0.47 1.13 0.029 4. BD ( 1) N 1 - C 9 /127. BD*( 1) C 3 - H 4 0.47 1.13 0.029 4. BD ( 1) N 1 - C 9 /132. BD*( 1) C 5 - H 8 0.47 1.13 0.029 5. BD ( 1) C 2 - H 13 /121. BD*( 1) N 1 - C 3 1.26 0.76 0.039 6. BD ( 1) C 2 - H 14 /122. BD*( 1) N 1 - C 5 1.26 0.76 0.039 7. BD ( 1) C 2 - H 15 /123. BD*( 1) N 1 - C 9 1.26 0.76 0.039 8. BD ( 1) C 3 - H 4 /123. BD*( 1) N 1 - C 9 1.26 0.76 0.039 9. BD ( 1) C 3 - H 16 /120. BD*( 1) N 1 - C 2 1.26 0.76 0.039 10. BD ( 1) C 3 - H 17 /122. BD*( 1) N 1 - C 5 1.26 0.76 0.039 11. BD ( 1) C 5 - H 6 /121. BD*( 1) N 1 - C 3 1.26 0.76 0.039 12. BD ( 1) C 5 - H 7 /120. BD*( 1) N 1 - C 2 1.26 0.76 0.039 13. BD ( 1) C 5 - H 8 /123. BD*( 1) N 1 - C 9 1.26 0.76 0.039 14. BD ( 1) C 9 - H 10 /122. BD*( 1) N 1 - C 5 1.26 0.76 0.039 15. BD ( 1) C 9 - H 11 /120. BD*( 1) N 1 - C 2 1.26 0.76 0.039 16. BD ( 1) C 9 - H 12 /121. BD*( 1) N 1 - C 3 1.26 0.76 0.039 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.36 15.47 0.094 17. CR ( 1) N 1 / 44. RY*( 3) C 3 0.36 15.47 0.094 17. CR ( 1) N 1 / 58. RY*( 3) C 5 0.36 15.47 0.094 17. CR ( 1) N 1 / 80. RY*( 3) C 9 0.36 15.47 0.094 18. CR ( 1) C 2 /100. RY*( 1) H 13 0.29 10.77 0.071 18. CR ( 1) C 2 /104. RY*( 1) H 14 0.29 10.77 0.071 18. CR ( 1) C 2 /108. RY*( 1) H 15 0.29 10.77 0.071 19. CR ( 1) C 3 / 52. RY*( 1) H 4 0.29 10.77 0.071 19. CR ( 1) C 3 /112. RY*( 1) H 16 0.29 10.77 0.071 19. CR ( 1) C 3 /116. RY*( 1) H 17 0.29 10.77 0.071 20. CR ( 1) C 5 / 66. RY*( 1) H 6 0.29 10.77 0.071 20. CR ( 1) C 5 / 70. RY*( 1) H 7 0.29 10.77 0.071 20. CR ( 1) C 5 / 74. RY*( 1) H 8 0.29 10.77 0.071 21. CR ( 1) C 9 / 88. RY*( 1) H 10 0.29 10.77 0.071 21. CR ( 1) C 9 / 92. RY*( 1) H 11 0.29 10.77 0.071 21. CR ( 1) C 9 / 96. RY*( 1) H 12 0.29 10.77 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 0.99252 -0.67843 43(v),128(v),131(v),134(v) 78(v),56(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 3 0.99252 -0.67843 33(v),124(v),130(v),135(v) 56(v),78(v),120(g),122(g) 123(g) 3. BD ( 1) N 1 - C 5 0.99252 -0.67843 79(v),125(v),129(v),133(v) 42(v),32(v),120(g),121(g) 123(g) 4. BD ( 1) N 1 - C 9 0.99252 -0.67843 57(v),126(v),127(v),132(v) 32(v),42(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 13 0.99555 -0.50739 121(v) 6. BD ( 1) C 2 - H 14 0.99555 -0.50739 122(v) 7. BD ( 1) C 2 - H 15 0.99555 -0.50739 123(v) 8. BD ( 1) C 3 - H 4 0.99555 -0.50739 123(v) 9. BD ( 1) C 3 - H 16 0.99555 -0.50739 120(v) 10. BD ( 1) C 3 - H 17 0.99555 -0.50739 122(v) 11. BD ( 1) C 5 - H 6 0.99555 -0.50739 121(v) 12. BD ( 1) C 5 - H 7 0.99555 -0.50739 120(v) 13. BD ( 1) C 5 - H 8 0.99555 -0.50739 123(v) 14. BD ( 1) C 9 - H 10 0.99555 -0.50739 122(v) 15. BD ( 1) C 9 - H 11 0.99555 -0.50739 120(v) 16. BD ( 1) C 9 - H 12 0.99555 -0.50739 121(v) 17. CR ( 1) N 1 0.99976 -14.26381 34(v),44(v),58(v),80(v) 18. CR ( 1) C 2 0.99973 -10.08650 100(v),104(v),108(v) 19. CR ( 1) C 3 0.99973 -10.08650 52(v),112(v),116(v) 20. CR ( 1) C 5 0.99973 -10.08650 66(v),70(v),74(v) 21. CR ( 1) C 9 0.99973 -10.08650 88(v),92(v),96(v) 22. RY*( 1) N 1 0.00035 1.82489 23. RY*( 2) N 1 0.00033 1.91341 24. RY*( 3) N 1 0.00033 1.91341 25. RY*( 4) N 1 0.00028 2.34133 26. RY*( 5) N 1 0.00028 2.34133 27. RY*( 6) N 1 0.00028 2.34133 28. RY*( 7) N 1 0.00012 0.96399 29. RY*( 8) N 1 0.00012 0.96399 30. RY*( 9) N 1 0.00012 0.96399 31. RY*( 10) N 1 0.00000 3.99079 32. RY*( 1) C 2 0.00128 0.87886 33. RY*( 2) C 2 0.00128 0.87886 34. RY*( 3) C 2 0.00075 1.20573 35. RY*( 4) C 2 0.00014 1.05566 36. RY*( 5) C 2 0.00000 3.99416 37. RY*( 6) C 2 0.00001 2.33342 38. RY*( 7) C 2 0.00001 2.33290 39. RY*( 8) C 2 0.00001 2.33124 40. RY*( 9) C 2 0.00001 2.03731 41. RY*( 10) C 2 0.00001 2.03725 42. RY*( 1) C 3 0.00128 0.87886 43. RY*( 2) C 3 0.00128 0.87886 44. RY*( 3) C 3 0.00075 1.20573 45. RY*( 4) C 3 0.00014 1.05566 46. RY*( 5) C 3 0.00000 3.99416 47. RY*( 6) C 3 0.00001 2.33342 48. RY*( 7) C 3 0.00001 2.33290 49. RY*( 8) C 3 0.00001 2.33124 50. RY*( 9) C 3 0.00001 2.03731 51. RY*( 10) C 3 0.00001 2.03725 52. RY*( 1) H 4 0.00033 0.67869 53. RY*( 2) H 4 0.00003 2.35408 54. RY*( 3) H 4 0.00002 2.36604 55. RY*( 4) H 4 0.00000 2.91708 56. RY*( 1) C 5 0.00128 0.87886 57. RY*( 2) C 5 0.00128 0.87886 58. RY*( 3) C 5 0.00075 1.20573 59. RY*( 4) C 5 0.00014 1.05566 60. RY*( 5) C 5 0.00000 3.99416 61. RY*( 6) C 5 0.00001 2.33342 62. RY*( 7) C 5 0.00001 2.33290 63. RY*( 8) C 5 0.00001 2.33124 64. RY*( 9) C 5 0.00001 2.03731 65. RY*( 10) C 5 0.00001 2.03725 66. RY*( 1) H 6 0.00033 0.67869 67. RY*( 2) H 6 0.00002 2.36604 68. RY*( 3) H 6 0.00003 2.35408 69. RY*( 4) H 6 0.00000 2.91708 70. RY*( 1) H 7 0.00033 0.67869 71. RY*( 2) H 7 0.00003 2.35408 72. RY*( 3) H 7 0.00002 2.36604 73. RY*( 4) H 7 0.00000 2.91708 74. RY*( 1) H 8 0.00033 0.67869 75. RY*( 2) H 8 0.00003 2.35408 76. RY*( 3) H 8 0.00002 2.36604 77. RY*( 4) H 8 0.00000 2.91708 78. RY*( 1) C 9 0.00128 0.87886 79. RY*( 2) C 9 0.00128 0.87886 80. RY*( 3) C 9 0.00075 1.20573 81. RY*( 4) C 9 0.00014 1.05566 82. RY*( 5) C 9 0.00000 3.99416 83. RY*( 6) C 9 0.00001 2.33342 84. RY*( 7) C 9 0.00001 2.33290 85. RY*( 8) C 9 0.00001 2.33124 86. RY*( 9) C 9 0.00001 2.03731 87. RY*( 10) C 9 0.00001 2.03725 88. RY*( 1) H 10 0.00033 0.67869 89. RY*( 2) H 10 0.00003 2.35408 90. RY*( 3) H 10 0.00002 2.36604 91. RY*( 4) H 10 0.00000 2.91708 92. RY*( 1) H 11 0.00033 0.67869 93. RY*( 2) H 11 0.00002 2.36604 94. RY*( 3) H 11 0.00003 2.35408 95. RY*( 4) H 11 0.00000 2.91708 96. RY*( 1) H 12 0.00033 0.67869 97. RY*( 2) H 12 0.00003 2.35408 98. RY*( 3) H 12 0.00002 2.36604 99. RY*( 4) H 12 0.00000 2.91708 100. RY*( 1) H 13 0.00033 0.67869 101. RY*( 2) H 13 0.00003 2.35408 102. RY*( 3) H 13 0.00002 2.36604 103. RY*( 4) H 13 0.00000 2.91708 104. RY*( 1) H 14 0.00033 0.67869 105. RY*( 2) H 14 0.00003 2.35408 106. RY*( 3) H 14 0.00002 2.36604 107. RY*( 4) H 14 0.00000 2.91708 108. RY*( 1) H 15 0.00033 0.67869 109. RY*( 2) H 15 0.00002 2.36604 110. RY*( 3) H 15 0.00003 2.35408 111. RY*( 4) H 15 0.00000 2.91708 112. RY*( 1) H 16 0.00033 0.67869 113. RY*( 2) H 16 0.00003 2.35408 114. RY*( 3) H 16 0.00002 2.36604 115. RY*( 4) H 16 0.00000 2.91708 116. RY*( 1) H 17 0.00033 0.67869 117. RY*( 2) H 17 0.00002 2.36604 118. RY*( 3) H 17 0.00003 2.35408 119. RY*( 4) H 17 0.00000 2.91708 120. BD*( 1) N 1 - C 2 0.00869 0.25434 121. BD*( 1) N 1 - C 3 0.00869 0.25434 122. BD*( 1) N 1 - C 5 0.00869 0.25434 123. BD*( 1) N 1 - C 9 0.00869 0.25434 124. BD*( 1) C 2 - H 13 0.00243 0.45297 125. BD*( 1) C 2 - H 14 0.00243 0.45297 126. BD*( 1) C 2 - H 15 0.00243 0.45297 127. BD*( 1) C 3 - H 4 0.00243 0.45297 128. BD*( 1) C 3 - H 16 0.00243 0.45297 129. BD*( 1) C 3 - H 17 0.00243 0.45297 130. BD*( 1) C 5 - H 6 0.00243 0.45297 131. BD*( 1) C 5 - H 7 0.00243 0.45297 132. BD*( 1) C 5 - H 8 0.00243 0.45297 133. BD*( 1) C 9 - H 10 0.00243 0.45297 134. BD*( 1) C 9 - H 11 0.00243 0.45297 135. BD*( 1) C 9 - H 12 0.00243 0.45297 ------------------------------- Total Lewis 20.91539 ( 99.5971%) Valence non-Lewis 0.06398 ( 0.3047%) Rydberg non-Lewis 0.02062 ( 0.0982%) ------------------------------- 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 --- -0.0009 -0.0006 0.0004 33.8273 33.8273 33.8274 Low frequencies --- 318.1645 367.8008 367.8008 Diagonal vibrational polarizability: 19.4114885 19.4114888 19.4114897 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 -- 318.1645 367.7962 367.7962 Red. masses -- 1.0078 1.0352 1.0352 Frc consts -- 0.0601 0.0825 0.0825 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.00 0.02 -0.02 0.02 0.00 3 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.02 -0.02 0.00 4 1 0.20 0.00 0.20 0.18 0.00 0.18 0.21 -0.03 0.21 5 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.02 -0.02 0.00 6 1 0.00 0.20 0.20 0.03 -0.21 -0.21 -0.03 -0.21 -0.21 7 1 0.20 0.00 -0.20 -0.18 0.00 0.18 -0.21 -0.03 0.21 8 1 -0.20 -0.20 0.00 0.21 0.21 -0.03 0.18 0.18 0.00 9 6 0.00 0.00 0.00 0.02 0.00 0.02 0.02 0.02 0.00 10 1 0.20 0.20 0.00 0.21 0.21 0.03 -0.18 -0.18 0.00 11 1 0.00 -0.20 0.20 0.03 -0.21 0.21 0.03 0.21 -0.21 12 1 -0.20 0.00 -0.20 -0.18 0.00 -0.18 0.21 0.03 0.21 13 1 0.20 -0.20 0.00 -0.21 0.21 0.03 0.18 -0.18 0.00 14 1 -0.20 0.00 0.20 0.18 0.00 -0.18 -0.21 0.03 0.21 15 1 0.00 0.20 -0.20 -0.03 -0.21 0.21 -0.03 0.21 -0.21 16 1 -0.20 0.20 0.00 -0.21 0.21 -0.03 -0.18 0.18 0.00 17 1 0.00 -0.20 -0.20 -0.03 -0.21 -0.21 0.03 -0.21 -0.21 4 5 6 T1 E E Frequencies -- 367.7962 378.2449 378.2449 Red. masses -- 1.0352 2.3915 2.3915 Frc consts -- 0.0825 0.2016 0.2016 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 -0.02 -0.13 0.12 0.01 -0.06 -0.08 0.14 3 6 0.00 0.02 0.02 0.13 -0.12 0.01 0.06 0.08 0.14 4 1 0.21 0.03 0.21 0.08 -0.25 0.10 0.14 0.17 0.13 5 6 0.00 -0.02 -0.02 0.13 0.12 -0.01 0.06 -0.08 -0.14 6 1 0.00 0.18 0.18 0.27 0.06 0.08 0.13 -0.15 -0.14 7 1 0.21 -0.03 -0.21 0.08 0.25 -0.10 0.14 -0.17 -0.13 8 1 -0.21 -0.21 -0.03 0.16 0.16 -0.02 -0.02 0.00 -0.30 9 6 0.00 -0.02 0.02 -0.13 -0.12 -0.01 -0.06 0.08 -0.14 10 1 -0.21 -0.21 0.03 -0.16 -0.16 -0.02 0.02 0.00 -0.30 11 1 0.00 0.18 -0.18 -0.27 -0.06 0.08 -0.13 0.15 -0.14 12 1 0.21 -0.03 0.21 -0.08 -0.25 -0.10 -0.14 0.17 -0.13 13 1 -0.21 0.22 -0.03 -0.16 0.16 0.02 0.02 0.00 0.30 14 1 0.21 0.03 -0.22 -0.08 0.25 0.10 -0.14 -0.17 0.13 15 1 0.00 -0.18 0.18 -0.27 0.06 -0.08 -0.13 -0.15 0.14 16 1 -0.21 0.21 0.03 0.16 -0.16 0.02 -0.02 0.00 0.30 17 1 0.00 -0.18 -0.18 0.27 -0.06 -0.08 0.13 0.15 0.14 7 8 9 T2 T2 T2 Frequencies -- 478.8002 478.8002 478.8002 Red. masses -- 2.4524 2.4524 2.4524 Frc consts -- 0.3312 0.3312 0.3312 IR Inten -- 2.8733 2.8733 2.8733 Atom AN X Y Z X Y Z X Y Z 1 7 0.14 -0.03 0.04 -0.05 -0.04 0.13 0.02 0.14 0.05 2 6 -0.01 0.14 0.07 0.07 0.07 -0.09 0.14 0.03 0.11 3 6 -0.08 0.08 -0.09 -0.13 -0.13 0.05 0.06 -0.05 -0.13 4 1 -0.07 0.18 -0.19 -0.18 -0.18 0.06 -0.07 -0.26 -0.03 5 6 0.04 -0.13 0.13 0.14 -0.06 -0.02 -0.07 -0.07 -0.10 6 1 -0.11 -0.05 0.04 0.32 -0.18 0.05 -0.14 -0.09 -0.19 7 1 0.04 -0.19 0.19 0.19 -0.04 -0.08 0.07 -0.31 0.02 8 1 0.03 -0.19 0.17 0.07 0.07 -0.21 -0.19 -0.04 -0.25 9 6 -0.03 -0.07 -0.14 -0.06 0.15 -0.01 -0.15 0.01 0.08 10 1 0.03 -0.19 -0.30 0.07 0.08 -0.20 -0.19 -0.04 0.08 11 1 -0.23 0.06 -0.05 -0.04 0.19 -0.07 -0.29 0.06 0.18 12 1 -0.07 -0.08 -0.19 -0.18 0.32 0.06 -0.08 -0.16 -0.03 13 1 -0.06 0.19 0.08 -0.06 -0.06 -0.34 0.19 0.01 0.13 14 1 0.04 0.30 0.18 0.19 0.18 -0.08 0.07 -0.12 0.02 15 1 -0.20 0.06 -0.05 0.20 0.18 -0.07 0.23 0.06 0.18 16 1 -0.06 0.19 -0.21 -0.06 -0.07 -0.07 0.19 0.01 -0.29 17 1 -0.32 -0.05 0.04 -0.16 -0.18 0.05 0.09 -0.09 -0.19 10 11 12 A1 T2 T2 Frequencies -- 620.6223 696.4824 696.4824 Red. masses -- 4.2142 3.0788 3.0788 Frc consts -- 0.9564 0.8799 0.8799 IR Inten -- 0.0000 167.9946 167.9946 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.06 -0.05 0.24 0.18 -0.15 -0.08 2 6 -0.16 -0.16 -0.16 -0.10 -0.12 -0.06 0.06 -0.01 0.01 3 6 0.16 0.16 -0.16 0.12 0.09 -0.05 -0.01 -0.08 0.03 4 1 0.14 0.15 -0.14 -0.04 -0.06 -0.04 0.16 0.33 -0.19 5 6 0.16 -0.16 0.16 -0.14 0.15 -0.11 -0.07 0.08 -0.13 6 1 0.15 -0.14 0.14 0.14 -0.05 0.00 -0.13 0.15 -0.09 7 1 0.14 -0.15 0.14 0.05 -0.15 0.01 -0.13 0.08 -0.06 8 1 0.14 -0.14 0.15 -0.15 0.15 -0.15 0.14 -0.14 0.30 9 6 -0.16 0.16 0.16 0.07 -0.07 0.00 -0.15 0.15 0.17 10 1 -0.14 0.14 0.15 0.20 -0.21 -0.31 0.01 -0.02 -0.14 11 1 -0.15 0.14 0.14 -0.18 0.13 0.05 -0.02 0.09 0.07 12 1 -0.14 0.15 0.14 -0.12 0.17 0.04 -0.07 -0.03 0.04 13 1 -0.14 -0.14 -0.15 -0.19 -0.16 -0.23 0.02 0.11 0.10 14 1 -0.14 -0.15 -0.14 0.13 0.25 0.09 0.10 0.22 0.17 15 1 -0.15 -0.14 -0.14 0.06 0.04 -0.04 -0.33 -0.18 -0.20 16 1 0.14 0.14 -0.15 0.16 0.20 -0.24 -0.10 -0.01 0.06 17 1 0.15 0.14 -0.14 -0.26 -0.14 0.09 -0.22 -0.12 0.18 13 14 15 T2 T1 T1 Frequencies -- 696.4824 1044.2667 1044.2667 Red. masses -- 3.0788 1.1719 1.1719 Frc consts -- 0.8799 0.7530 0.7530 IR Inten -- 167.9946 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.16 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.12 -0.12 -0.16 -0.04 0.00 0.04 0.00 0.04 -0.04 3 6 -0.12 -0.11 0.16 -0.04 0.00 -0.04 0.00 0.04 0.04 4 1 -0.13 -0.08 0.08 0.09 0.00 0.08 -0.21 -0.24 0.13 5 6 0.05 0.03 0.01 0.04 0.00 -0.04 0.00 -0.04 -0.04 6 1 -0.29 0.14 -0.19 -0.24 0.21 -0.13 0.00 0.09 0.08 7 1 0.16 -0.30 0.20 -0.08 0.00 0.08 -0.21 0.24 -0.13 8 1 -0.06 -0.04 -0.02 0.12 -0.21 0.24 0.21 -0.13 0.24 9 6 0.05 0.03 -0.01 0.04 0.00 0.04 0.00 -0.04 0.04 10 1 -0.05 -0.04 0.02 0.12 -0.21 -0.24 0.21 -0.13 -0.24 11 1 -0.29 0.14 0.19 -0.24 0.21 0.13 0.00 0.09 -0.08 12 1 0.16 -0.29 -0.20 -0.08 0.00 -0.08 -0.21 0.24 0.13 13 1 0.08 0.08 0.23 -0.13 -0.21 -0.24 0.21 0.12 0.24 14 1 -0.13 -0.08 -0.08 0.09 0.00 -0.08 -0.21 -0.24 -0.13 15 1 -0.03 -0.10 -0.05 0.24 0.21 0.13 0.00 -0.08 0.08 16 1 0.09 0.08 -0.24 -0.13 -0.21 0.24 0.21 0.12 -0.24 17 1 -0.03 -0.10 0.05 0.24 0.21 -0.13 0.00 -0.08 -0.08 16 17 18 T1 E E Frequencies -- 1044.2667 1126.2244 1126.2244 Red. masses -- 1.1719 1.2654 1.2654 Frc consts -- 0.7530 0.9456 0.9456 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.04 0.00 -0.02 -0.04 0.06 0.06 -0.05 -0.01 3 6 -0.04 0.04 0.00 0.02 0.04 0.06 -0.06 0.05 -0.01 4 1 -0.13 -0.24 0.21 -0.17 -0.18 0.09 -0.12 -0.21 0.19 5 6 0.04 0.04 0.00 0.02 -0.04 -0.06 -0.06 -0.05 0.01 6 1 -0.24 0.13 -0.21 -0.09 0.12 -0.01 0.26 -0.17 0.21 7 1 0.13 -0.24 0.21 -0.17 0.18 -0.09 -0.12 0.21 -0.19 8 1 -0.08 -0.08 0.00 0.21 -0.19 0.27 0.02 0.09 -0.05 9 6 -0.04 -0.04 0.00 -0.02 0.04 -0.06 0.06 0.05 0.01 10 1 0.08 0.08 0.00 -0.21 0.19 0.27 -0.02 -0.09 -0.05 11 1 0.24 -0.13 -0.21 0.09 -0.12 -0.01 -0.26 0.17 0.21 12 1 -0.13 0.24 0.21 0.17 -0.18 -0.09 0.12 -0.21 -0.19 13 1 -0.08 0.08 0.00 -0.21 -0.19 -0.27 -0.02 0.09 0.05 14 1 0.13 0.24 0.21 0.17 0.18 0.09 0.12 0.21 0.19 15 1 -0.24 -0.13 -0.21 0.09 0.12 0.01 -0.26 -0.17 -0.21 16 1 0.08 -0.08 0.00 0.21 0.19 -0.27 0.02 -0.09 0.05 17 1 0.24 0.13 -0.21 -0.09 -0.12 0.01 0.26 0.17 -0.21 19 20 21 T2 T2 T2 Frequencies -- 1219.6046 1219.6046 1219.6046 Red. masses -- 1.1053 1.1053 1.1053 Frc consts -- 0.9686 0.9686 0.9686 IR Inten -- 223.7027 223.7027 223.7027 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 2 6 0.04 0.02 0.02 0.01 0.04 0.02 0.00 0.00 0.04 3 6 0.04 0.01 0.00 0.01 0.04 0.00 -0.03 -0.02 0.05 4 1 -0.05 -0.12 0.04 -0.16 -0.29 0.16 0.11 0.27 -0.11 5 6 0.04 -0.02 0.02 -0.01 0.04 -0.01 0.00 -0.02 0.04 6 1 -0.37 0.19 -0.19 0.15 -0.06 0.06 -0.11 0.03 -0.03 7 1 -0.08 0.21 -0.08 0.16 -0.30 0.16 -0.08 0.18 -0.08 8 1 -0.11 0.11 -0.25 0.03 -0.04 0.12 -0.16 0.16 -0.30 9 6 0.04 -0.01 0.00 -0.02 0.05 0.02 -0.02 0.01 0.04 10 1 -0.02 0.02 0.08 0.10 -0.10 -0.24 0.17 -0.17 -0.33 11 1 -0.28 0.15 0.15 0.22 -0.08 -0.08 0.22 -0.09 -0.10 12 1 -0.05 0.12 0.04 0.19 -0.37 -0.19 0.04 -0.14 -0.05 13 1 -0.11 -0.11 -0.25 -0.09 -0.09 -0.22 -0.14 -0.14 -0.24 14 1 -0.08 -0.21 -0.08 -0.18 -0.35 -0.18 -0.01 -0.06 -0.01 15 1 -0.36 -0.18 -0.19 -0.19 -0.07 -0.07 -0.05 0.00 -0.01 16 1 -0.02 -0.01 0.08 -0.03 -0.03 0.10 0.19 0.19 -0.39 17 1 -0.28 -0.15 0.15 -0.12 -0.05 0.04 0.28 0.12 -0.12 22 23 24 T2 T2 T2 Frequencies -- 1276.8080 1276.8080 1276.8081 Red. masses -- 1.9443 1.9443 1.9443 Frc consts -- 1.8676 1.8676 1.8676 IR Inten -- 185.6526 185.6526 185.6527 Atom AN X Y Z X Y Z X Y Z 1 7 0.06 0.22 -0.01 0.18 -0.05 -0.13 0.13 -0.03 0.19 2 6 0.01 -0.06 0.03 -0.07 0.02 0.05 -0.02 0.04 -0.04 3 6 0.01 -0.06 -0.03 -0.04 0.05 0.03 -0.06 0.00 -0.06 4 1 0.08 0.05 -0.05 -0.19 -0.33 0.23 0.12 0.04 0.08 5 6 -0.04 -0.07 -0.01 -0.06 0.01 0.06 -0.02 -0.02 -0.04 6 1 0.25 -0.09 0.23 0.17 -0.19 0.08 -0.14 0.12 -0.01 7 1 -0.11 0.15 -0.15 0.10 0.02 -0.11 -0.20 0.29 -0.16 8 1 0.19 -0.01 0.16 -0.16 0.24 -0.29 0.03 0.04 -0.06 9 6 -0.04 -0.07 0.02 -0.03 -0.02 0.02 -0.05 0.01 -0.07 10 1 0.19 -0.01 -0.17 -0.03 0.12 0.16 -0.15 0.22 0.24 11 1 0.23 -0.08 -0.23 -0.09 0.05 0.00 0.22 -0.23 -0.09 12 1 -0.13 0.17 0.16 -0.15 0.28 0.18 0.15 -0.07 0.06 13 1 -0.22 -0.11 -0.27 -0.07 -0.22 -0.19 0.08 -0.02 -0.01 14 1 0.10 0.06 0.06 0.05 -0.07 -0.15 -0.22 -0.32 -0.18 15 1 -0.18 -0.03 -0.18 0.26 0.22 0.17 -0.09 -0.10 0.03 16 1 -0.22 -0.11 0.27 0.06 -0.09 0.06 -0.10 -0.20 0.19 17 1 -0.20 -0.04 0.18 0.00 -0.02 -0.09 0.27 0.24 -0.14 25 26 27 A1 T2 T2 Frequencies -- 1387.8697 1392.9869 1392.9869 Red. masses -- 1.1720 1.0625 1.0625 Frc consts -- 1.3301 1.2147 1.2147 IR Inten -- 0.0000 24.7971 24.7971 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.03 -0.01 2 6 0.04 0.04 0.04 0.03 -0.01 -0.02 0.02 -0.02 0.00 3 6 -0.04 -0.04 0.04 0.02 -0.01 0.01 0.01 -0.03 -0.02 4 1 0.11 0.24 -0.11 -0.24 -0.10 -0.17 0.07 -0.14 0.13 5 6 -0.04 0.04 -0.04 0.03 0.01 -0.02 -0.01 -0.03 -0.02 6 1 0.24 -0.11 0.11 0.13 0.00 0.06 -0.06 0.32 0.28 7 1 0.11 -0.24 0.11 -0.28 0.08 0.23 -0.04 -0.15 0.11 8 1 0.11 -0.11 0.24 -0.26 -0.20 -0.10 0.19 0.26 -0.12 9 6 0.04 -0.04 -0.04 0.02 0.01 0.01 -0.02 -0.02 0.00 10 1 -0.11 0.11 0.24 -0.25 -0.20 0.07 0.21 0.24 0.03 11 1 -0.24 0.11 0.11 0.11 -0.04 0.01 -0.12 0.17 -0.09 12 1 -0.11 0.24 0.11 -0.24 0.10 -0.17 0.11 -0.08 0.09 13 1 -0.11 -0.11 -0.24 -0.26 0.20 -0.10 -0.18 0.22 0.04 14 1 -0.11 -0.24 -0.11 -0.28 -0.08 0.23 -0.08 -0.07 0.06 15 1 -0.24 -0.11 -0.11 0.13 0.00 0.05 0.11 0.17 -0.09 16 1 0.11 0.11 -0.24 -0.26 0.21 0.07 -0.16 0.24 -0.13 17 1 0.24 0.11 -0.11 0.11 0.05 0.01 0.04 0.32 0.29 28 29 30 T2 E E Frequencies -- 1392.9869 1405.7502 1405.7502 Red. masses -- 1.0625 1.0585 1.0585 Frc consts -- 1.2147 1.2324 1.2324 IR Inten -- 24.7971 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.03 -0.02 -0.01 0.03 0.02 -0.03 0.01 3 6 0.02 0.00 0.02 0.02 0.01 0.03 -0.02 0.03 0.01 4 1 -0.22 0.03 -0.25 -0.25 0.04 -0.27 0.12 0.12 0.05 5 6 -0.01 0.00 0.02 0.02 -0.01 -0.03 -0.02 -0.03 -0.01 6 1 -0.10 -0.09 -0.16 0.09 0.18 0.22 -0.09 0.21 0.16 7 1 0.17 0.05 -0.21 -0.25 -0.04 0.27 0.12 -0.12 -0.05 8 1 0.07 0.06 0.07 -0.09 -0.02 -0.12 0.26 0.27 -0.03 9 6 0.01 -0.02 0.03 -0.02 0.01 -0.03 0.02 0.03 -0.01 10 1 0.03 0.10 0.15 0.09 0.02 -0.12 -0.26 -0.27 -0.03 11 1 0.06 0.28 -0.32 -0.09 -0.18 0.22 0.09 -0.21 0.16 12 1 -0.21 -0.12 -0.27 0.25 0.04 0.27 -0.12 0.12 -0.05 13 1 -0.08 0.14 0.13 0.09 -0.02 0.12 -0.26 0.27 0.03 14 1 0.15 -0.13 -0.23 0.25 -0.04 -0.27 -0.12 -0.12 0.05 15 1 -0.04 0.29 -0.31 -0.09 0.18 -0.22 0.09 0.21 -0.16 16 1 -0.13 0.10 0.09 -0.09 0.02 0.12 0.26 -0.27 0.03 17 1 0.13 -0.09 -0.17 0.09 -0.18 -0.22 -0.09 -0.21 -0.16 31 32 33 T1 T1 T1 Frequencies -- 1452.0653 1452.0653 1452.0653 Red. masses -- 1.0538 1.0538 1.0538 Frc consts -- 1.3091 1.3091 1.3091 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 -0.02 0.00 -0.02 0.02 0.02 -0.02 0.00 3 6 0.02 0.00 0.02 0.00 -0.02 -0.02 -0.02 0.02 0.00 4 1 -0.26 0.00 -0.26 0.09 -0.12 0.18 0.18 0.12 0.09 5 6 -0.02 0.00 0.02 0.00 0.02 0.02 0.02 0.02 0.00 6 1 -0.12 -0.09 -0.18 0.00 -0.26 -0.26 0.12 -0.18 -0.09 7 1 0.26 0.00 -0.26 0.09 0.12 -0.18 -0.18 0.12 0.09 8 1 0.18 0.09 0.12 -0.09 -0.18 0.12 -0.26 -0.26 0.00 9 6 -0.02 0.00 -0.02 0.00 0.02 -0.02 -0.02 -0.02 0.00 10 1 0.18 0.09 -0.12 -0.09 -0.18 -0.12 0.26 0.26 0.00 11 1 -0.12 -0.09 0.18 0.00 -0.26 0.26 -0.12 0.18 -0.09 12 1 0.26 0.00 0.26 0.09 0.12 0.18 0.18 -0.12 0.09 13 1 -0.18 0.09 -0.12 -0.09 0.18 0.12 -0.26 0.26 0.00 14 1 -0.26 0.00 0.26 0.09 -0.12 -0.18 -0.18 -0.12 0.09 15 1 0.12 -0.09 0.18 0.00 0.26 -0.26 0.12 0.18 -0.09 16 1 -0.18 0.09 0.12 -0.09 0.18 -0.12 0.26 -0.26 0.00 17 1 0.12 -0.09 -0.18 0.00 0.26 0.26 -0.12 -0.18 -0.09 34 35 36 T2 T2 T2 Frequencies -- 2896.4197 2896.4197 2896.4197 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.1065 5.1065 5.1065 IR Inten -- 250.6521 250.6521 250.6521 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 -0.02 0.02 0.00 0.02 0.02 0.02 0.00 3 6 0.00 -0.02 0.02 0.02 0.00 -0.02 -0.02 -0.02 0.00 4 1 0.13 -0.14 -0.14 -0.22 0.21 0.22 0.14 -0.14 -0.13 5 6 0.00 0.02 -0.02 -0.02 0.00 -0.02 0.02 -0.02 0.00 6 1 -0.21 -0.22 0.22 -0.14 -0.14 0.14 0.13 0.13 -0.12 7 1 0.13 0.13 0.13 0.22 0.22 0.22 -0.13 -0.13 -0.13 8 1 0.13 -0.14 -0.14 0.14 -0.14 -0.14 -0.22 0.22 0.21 9 6 0.00 0.02 0.02 -0.02 0.00 0.02 -0.02 0.02 0.00 10 1 0.12 -0.13 0.13 0.14 -0.13 0.14 0.22 -0.22 0.22 11 1 -0.21 -0.21 -0.21 -0.14 -0.13 -0.14 -0.14 -0.14 -0.14 12 1 0.12 0.13 -0.13 0.22 0.22 -0.22 0.14 0.14 -0.13 13 1 0.14 0.14 -0.14 -0.13 -0.12 0.13 -0.22 -0.22 0.21 14 1 0.14 -0.14 0.14 -0.21 0.21 -0.21 -0.14 0.13 -0.13 15 1 -0.22 0.22 0.22 0.13 -0.12 -0.13 0.13 -0.13 -0.13 16 1 0.13 0.14 0.13 -0.14 -0.13 -0.13 0.22 0.22 0.21 17 1 -0.21 0.22 -0.22 0.13 -0.13 0.13 -0.14 0.14 -0.13 37 38 39 A1 E E Frequencies -- 2919.9868 2982.8722 2982.8722 Red. masses -- 1.0232 1.1027 1.1027 Frc consts -- 5.1403 5.7807 5.7807 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 -0.01 -0.03 0.04 -0.04 0.02 0.01 3 6 -0.01 -0.01 0.01 0.01 0.03 0.04 0.04 -0.02 0.01 4 1 0.16 -0.17 -0.16 0.18 -0.18 -0.18 -0.15 0.15 0.15 5 6 -0.01 0.01 -0.01 0.01 -0.03 -0.04 0.04 0.02 -0.01 6 1 -0.17 -0.16 0.16 -0.04 -0.04 0.04 -0.23 -0.23 0.23 7 1 0.16 0.17 0.16 0.18 0.18 0.18 -0.15 -0.15 -0.15 8 1 0.16 -0.16 -0.17 -0.22 0.22 0.22 -0.08 0.08 0.08 9 6 0.01 -0.01 -0.01 -0.01 0.03 -0.04 -0.04 -0.02 -0.01 10 1 -0.16 0.16 -0.17 0.22 -0.22 0.22 0.08 -0.08 0.08 11 1 0.17 0.16 0.16 0.04 0.04 0.04 0.23 0.23 0.23 12 1 -0.16 -0.17 0.16 -0.18 -0.18 0.18 0.15 0.15 -0.15 13 1 -0.16 -0.16 0.17 0.22 0.22 -0.22 0.08 0.08 -0.08 14 1 -0.16 0.17 -0.16 -0.18 0.18 -0.18 0.15 -0.15 0.15 15 1 0.17 -0.16 -0.16 0.04 -0.04 -0.04 0.23 -0.23 -0.23 16 1 0.16 0.16 0.17 -0.22 -0.22 -0.22 -0.08 -0.08 -0.08 17 1 -0.17 0.16 -0.16 -0.04 0.04 -0.04 -0.23 0.23 -0.23 40 41 42 T2 T2 T2 Frequencies -- 2989.2317 2989.2317 2989.2317 Red. masses -- 1.1000 1.1000 1.1000 Frc consts -- 5.7914 5.7914 5.7914 IR Inten -- 496.2066 496.2066 496.2066 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.04 -0.01 0.04 -0.01 0.04 -0.02 -0.01 3 6 0.01 0.01 0.04 -0.01 0.04 0.01 0.04 -0.02 0.01 4 1 0.15 -0.15 -0.16 0.18 -0.17 -0.18 -0.17 0.17 0.17 5 6 -0.01 0.01 0.04 0.02 0.04 0.01 0.04 0.01 -0.01 6 1 0.15 0.15 -0.16 -0.16 -0.17 0.17 -0.17 -0.17 0.17 7 1 -0.15 -0.15 -0.16 -0.20 -0.19 -0.20 -0.15 -0.14 -0.14 8 1 0.19 -0.19 -0.18 0.14 -0.15 -0.14 -0.17 0.16 0.16 9 6 0.01 -0.01 0.04 0.02 0.04 -0.01 0.04 0.01 0.01 10 1 -0.19 0.19 -0.18 0.14 -0.15 0.14 -0.17 0.17 -0.16 11 1 -0.15 -0.15 -0.16 -0.17 -0.18 -0.17 -0.17 -0.17 -0.18 12 1 0.15 0.15 -0.16 -0.20 -0.19 0.20 -0.15 -0.14 0.14 13 1 0.19 0.19 -0.18 -0.16 -0.17 0.16 -0.15 -0.14 0.14 14 1 -0.15 0.15 -0.16 0.17 -0.17 0.17 -0.17 0.17 -0.17 15 1 0.15 -0.15 -0.16 0.14 -0.15 -0.14 -0.19 0.20 0.20 16 1 -0.19 -0.19 -0.18 -0.17 -0.17 -0.16 -0.15 -0.14 -0.14 17 1 -0.15 0.15 -0.16 0.14 -0.14 0.14 -0.19 0.20 -0.20 43 44 45 T1 T1 T1 Frequencies -- 3039.3810 3039.3810 3039.3810 Red. masses -- 1.1043 1.1043 1.1043 Frc consts -- 6.0102 6.0102 6.0102 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.00 -0.03 0.00 -0.03 0.03 0.03 -0.03 0.00 3 6 0.03 0.00 0.03 0.00 -0.03 -0.03 -0.03 0.03 0.00 4 1 0.00 0.00 0.00 -0.20 0.21 0.20 0.20 -0.21 -0.20 5 6 -0.03 0.00 0.03 0.00 0.03 0.03 0.03 0.03 0.00 6 1 0.21 0.20 -0.20 0.00 0.00 0.00 -0.21 -0.20 0.20 7 1 0.00 0.00 0.00 -0.20 -0.21 -0.20 -0.20 -0.21 -0.20 8 1 0.20 -0.20 -0.21 0.20 -0.20 -0.21 0.00 0.00 0.00 9 6 -0.03 0.00 -0.03 0.00 0.03 -0.03 -0.03 -0.03 0.00 10 1 0.20 -0.20 0.21 0.20 -0.20 0.21 0.00 0.00 0.00 11 1 0.21 0.20 0.20 0.00 0.00 0.00 0.21 0.20 0.20 12 1 0.00 0.00 0.00 -0.20 -0.21 0.20 0.20 0.21 -0.20 13 1 -0.20 -0.20 0.21 0.20 0.20 -0.21 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.20 0.21 -0.20 -0.20 0.21 -0.20 15 1 -0.21 0.20 0.20 0.00 0.00 0.00 -0.21 0.20 0.20 16 1 -0.20 -0.20 -0.21 0.20 0.20 0.21 0.00 0.00 0.00 17 1 -0.21 0.20 -0.20 0.00 0.00 0.00 0.21 -0.20 0.20 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 395.30547 395.30547 395.30547 X 0.85364 -0.52086 0.00000 Y 0.52086 0.85364 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.21911 0.21911 0.21911 Rotational constants (GHZ): 4.56543 4.56543 4.56543 Zero-point vibrational energy 404304.0 (Joules/Mol) 96.63098 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 457.77 529.18 529.18 529.18 544.21 (Kelvin) 544.21 688.89 688.89 688.89 892.94 1002.08 1002.08 1002.08 1502.47 1502.47 1502.47 1620.38 1620.38 1754.74 1754.74 1754.74 1837.04 1837.04 1837.04 1996.83 2004.20 2004.20 2004.20 2022.56 2022.56 2089.20 2089.20 2089.20 4167.30 4167.30 4167.30 4201.20 4291.68 4291.68 4300.83 4300.83 4300.83 4372.99 4372.99 4372.99 Zero-point correction= 0.153991 (Hartree/Particle) Thermal correction to Energy= 0.160407 Thermal correction to Enthalpy= 0.161351 Thermal correction to Gibbs Free Energy= 0.127255 Sum of electronic and zero-point Energies= -214.093793 Sum of electronic and thermal Energies= -214.087378 Sum of electronic and thermal Enthalpies= -214.086433 Sum of electronic and thermal Free Energies= -214.120529 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.657 26.115 71.760 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.689 Vibrational 98.879 20.153 10.869 Vibration 1 0.705 1.639 1.320 Vibration 2 0.740 1.538 1.089 Vibration 3 0.740 1.538 1.089 Vibration 4 0.740 1.538 1.089 Vibration 5 0.749 1.517 1.046 Vibration 6 0.749 1.517 1.046 Vibration 7 0.835 1.297 0.713 Vibration 8 0.835 1.297 0.713 Vibration 9 0.835 1.297 0.713 Vibration 10 0.981 0.988 0.416 Q Log10(Q) Ln(Q) Total Bot 0.292866D-58 -58.533331 -134.777975 Total V=0 0.198420D+13 12.297586 28.316238 Vib (Bot) 0.787805D-70 -70.103581 -161.419461 Vib (Bot) 1 0.591481D+00 -0.228059 -0.525126 Vib (Bot) 2 0.495743D+00 -0.304743 -0.701698 Vib (Bot) 3 0.495743D+00 -0.304743 -0.701698 Vib (Bot) 4 0.495743D+00 -0.304743 -0.701698 Vib (Bot) 5 0.478598D+00 -0.320029 -0.736895 Vib (Bot) 6 0.478598D+00 -0.320029 -0.736895 Vib (Bot) 7 0.349663D+00 -0.456351 -1.050786 Vib (Bot) 8 0.349663D+00 -0.456351 -1.050786 Vib (Bot) 9 0.349663D+00 -0.456351 -1.050786 Vib (Bot) 10 0.235481D+00 -0.628044 -1.446125 Vib (V=0) 0.533747D+01 0.727336 1.674752 Vib (V=0) 1 0.127450D+01 0.105340 0.242554 Vib (V=0) 2 0.120410D+01 0.080664 0.185735 Vib (V=0) 3 0.120410D+01 0.080664 0.185735 Vib (V=0) 4 0.120410D+01 0.080664 0.185735 Vib (V=0) 5 0.119214D+01 0.076327 0.175749 Vib (V=0) 6 0.119214D+01 0.076327 0.175749 Vib (V=0) 7 0.111013D+01 0.045376 0.104481 Vib (V=0) 8 0.111013D+01 0.045376 0.104481 Vib (V=0) 9 0.111013D+01 0.045376 0.104481 Vib (V=0) 10 0.105268D+01 0.022295 0.051336 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.741420D+04 3.870064 8.911153 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 -0.000054223 -0.000054223 0.000054223 3 6 0.000054223 0.000054223 0.000054223 4 1 -0.000093025 0.000128583 -0.000093025 5 6 0.000054223 -0.000054223 -0.000054223 6 1 0.000128583 0.000093025 0.000093025 7 1 -0.000093025 -0.000128583 0.000093025 8 1 -0.000093025 0.000093025 -0.000128583 9 6 -0.000054223 0.000054223 -0.000054223 10 1 0.000093025 -0.000093025 -0.000128583 11 1 -0.000128583 -0.000093025 0.000093025 12 1 0.000093025 0.000128583 0.000093025 13 1 0.000093025 0.000093025 0.000128583 14 1 0.000093025 -0.000128583 -0.000093025 15 1 -0.000128583 0.000093025 -0.000093025 16 1 -0.000093025 -0.000093025 0.000128583 17 1 0.000128583 -0.000093025 -0.000093025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128583 RMS 0.000093029 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 --- 0.00386 0.00549 0.00549 0.00549 0.01178 Eigenvalues --- 0.01178 0.01729 0.01729 0.01729 0.04125 Eigenvalues --- 0.05266 0.05266 0.05266 0.05769 0.05769 Eigenvalues --- 0.05769 0.06647 0.06647 0.09633 0.09633 Eigenvalues --- 0.09633 0.10590 0.10590 0.10590 0.12689 Eigenvalues --- 0.12689 0.13082 0.13082 0.13082 0.21506 Eigenvalues --- 0.39531 0.39531 0.39531 0.47099 0.47758 Eigenvalues --- 0.47758 0.47758 0.69555 0.69555 0.69555 Eigenvalues --- 0.79121 0.79121 0.79121 0.80884 0.80884 Angle between quadratic step and forces= 31.70 degrees. ClnCor: largest displacement from symmetrization is 9.89D-11 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 2. 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -1.66756 -0.00005 0.00000 -0.00003 -0.00003 -1.66760 Y2 -1.66756 -0.00005 0.00000 -0.00003 -0.00003 -1.66760 Z2 1.66756 0.00005 0.00000 0.00003 0.00003 1.66760 X3 1.66756 0.00005 0.00000 0.00003 0.00003 1.66760 Y3 1.66756 0.00005 0.00000 0.00003 0.00003 1.66760 Z3 1.66756 0.00005 0.00000 0.00003 0.00003 1.66760 X4 2.80982 -0.00009 0.00000 -0.00014 -0.00014 2.80968 Y4 0.35948 0.00013 0.00000 0.00066 0.00066 0.36014 Z4 2.80982 -0.00009 0.00000 -0.00014 -0.00014 2.80968 X5 1.66756 0.00005 0.00000 0.00003 0.00003 1.66760 Y5 -1.66756 -0.00005 0.00000 -0.00003 -0.00003 -1.66760 Z5 -1.66756 -0.00005 0.00000 -0.00003 -0.00003 -1.66760 X6 0.35948 0.00013 0.00000 0.00066 0.00066 0.36014 Y6 -2.80982 0.00009 0.00000 0.00014 0.00014 -2.80968 Z6 -2.80982 0.00009 0.00000 0.00014 0.00014 -2.80968 X7 2.80982 -0.00009 0.00000 -0.00014 -0.00014 2.80968 Y7 -0.35948 -0.00013 0.00000 -0.00066 -0.00066 -0.36014 Z7 -2.80982 0.00009 0.00000 0.00014 0.00014 -2.80968 X8 2.80982 -0.00009 0.00000 -0.00014 -0.00014 2.80968 Y8 -2.80982 0.00009 0.00000 0.00014 0.00014 -2.80968 Z8 -0.35948 -0.00013 0.00000 -0.00066 -0.00066 -0.36014 X9 -1.66756 -0.00005 0.00000 -0.00003 -0.00003 -1.66760 Y9 1.66756 0.00005 0.00000 0.00003 0.00003 1.66760 Z9 -1.66756 -0.00005 0.00000 -0.00003 -0.00003 -1.66760 X10 -2.80982 0.00009 0.00000 0.00014 0.00014 -2.80968 Y10 2.80982 -0.00009 0.00000 -0.00014 -0.00014 2.80968 Z10 -0.35948 -0.00013 0.00000 -0.00066 -0.00066 -0.36014 X11 -0.35948 -0.00013 0.00000 -0.00066 -0.00066 -0.36014 Y11 2.80982 -0.00009 0.00000 -0.00014 -0.00014 2.80968 Z11 -2.80982 0.00009 0.00000 0.00014 0.00014 -2.80968 X12 -2.80982 0.00009 0.00000 0.00014 0.00014 -2.80968 Y12 0.35948 0.00013 0.00000 0.00066 0.00066 0.36014 Z12 -2.80982 0.00009 0.00000 0.00014 0.00014 -2.80968 X13 -2.80982 0.00009 0.00000 0.00014 0.00014 -2.80968 Y13 -2.80982 0.00009 0.00000 0.00014 0.00014 -2.80968 Z13 0.35948 0.00013 0.00000 0.00066 0.00066 0.36014 X14 -2.80982 0.00009 0.00000 0.00014 0.00014 -2.80968 Y14 -0.35948 -0.00013 0.00000 -0.00066 -0.00066 -0.36014 Z14 2.80982 -0.00009 0.00000 -0.00014 -0.00014 2.80968 X15 -0.35948 -0.00013 0.00000 -0.00066 -0.00066 -0.36014 Y15 -2.80982 0.00009 0.00000 0.00014 0.00014 -2.80968 Z15 2.80982 -0.00009 0.00000 -0.00014 -0.00014 2.80968 X16 2.80982 -0.00009 0.00000 -0.00014 -0.00014 2.80968 Y16 2.80982 -0.00009 0.00000 -0.00014 -0.00014 2.80968 Z16 0.35948 0.00013 0.00000 0.00066 0.00066 0.36014 X17 0.35948 0.00013 0.00000 0.00066 0.00066 0.36014 Y17 2.80982 -0.00009 0.00000 -0.00014 -0.00014 2.80968 Z17 2.80982 -0.00009 0.00000 -0.00014 -0.00014 2.80968 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.000663 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-6.783267D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-027|Freq|UB3LYP|6-31G(d,p)|C4H12N1(2)|L J4717|23-May-2019|0||# freq ub3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity integral=grid=ultrafine||freq_mini1||0,2|N,0.,0.,0.|C,-0.8824 37,-0.882437,0.882437|C,0.882437,0.882437,0.882437|H,1.486891,0.190229 ,1.486891|C,0.882437,-0.882437,-0.882437|H,0.190229,-1.486891,-1.48689 1|H,1.486891,-0.190229,-1.486891|H,1.486891,-1.486891,-0.190229|C,-0.8 82437,0.882437,-0.882437|H,-1.486891,1.486891,-0.190229|H,-0.190229,1. 486891,-1.486891|H,-1.486891,0.190229,-1.486891|H,-1.486891,-1.486891, 0.190229|H,-1.486891,-0.190229,1.486891|H,-0.190229,-1.486891,1.486891 |H,1.486891,1.486891,0.190229|H,0.190229,1.486891,1.486891||Version=EM 64W-G09RevD.01|State=2-A1|HF=-214.2477845|S2=0.751173|S2-1=0.|S2A=0.75 0001|RMSD=2.326e-009|RMSF=9.303e-005|ZeroPoint=0.1539913|Thermal=0.160 4069|Dipole=0.,0.,0.|DipoleDeriv=-0.0404364,0.,0.,0.,-0.0404364,0.,0., 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KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 2 minutes 8.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 15:53:32 2019.