Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12084. 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 15-May-2019 ****************************************** %chk=H:\2ndyearlab\N(CH3)4+OPT1_freq.chk Default route: MaxDisk=10GB --------------------------------------------------------- # freq ub3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,116=2,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------- N(CH3)4 frequency and MOs ------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0. 0. 0. C 0.87146 0.87146 0.87146 H 0.23304 1.49635 1.49635 H 1.49635 0.23304 1.49635 H 1.49635 1.49635 0.23304 C -0.87146 -0.87146 0.87146 H -1.49635 -0.23304 1.49635 H -1.49635 -1.49635 0.23304 H -0.23304 -1.49635 1.49635 C -0.87146 0.87146 -0.87146 H -0.23304 1.49635 -1.49635 H -1.49635 0.23304 -1.49635 H -1.49635 1.49635 -0.23304 C 0.87146 -0.87146 -0.87146 H 1.49635 -1.49635 -0.23304 H 0.23304 -1.49635 -1.49635 H 1.49635 -0.23304 -1.49635 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 0.871463 0.871463 0.871463 3 1 0 0.233041 1.496347 1.496347 4 1 0 1.496347 0.233041 1.496347 5 1 0 1.496347 1.496347 0.233041 6 6 0 -0.871463 -0.871463 0.871463 7 1 0 -1.496347 -0.233041 1.496347 8 1 0 -1.496347 -1.496347 0.233041 9 1 0 -0.233041 -1.496347 1.496347 10 6 0 -0.871463 0.871463 -0.871463 11 1 0 -0.233041 1.496347 -1.496347 12 1 0 -1.496347 0.233041 -1.496347 13 1 0 -1.496347 1.496347 -0.233041 14 6 0 0.871463 -0.871463 -0.871463 15 1 0 1.496347 -1.496347 -0.233041 16 1 0 0.233041 -1.496347 -1.496347 17 1 0 1.496347 -0.233041 -1.496347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509418 0.000000 3 H 2.128947 1.090203 0.000000 4 H 2.128947 1.090203 1.786584 0.000000 5 H 2.128947 1.090203 1.786584 1.786584 0.000000 6 C 1.509418 2.464870 2.686435 2.686435 3.408905 7 H 2.128947 2.686435 2.445724 3.028770 3.680074 8 H 2.128947 3.408905 3.680074 3.680074 4.232308 9 H 2.128947 2.686435 3.028770 2.445724 3.680074 10 C 1.509418 2.464870 2.686435 3.408905 2.686435 11 H 2.128947 2.686435 3.028770 3.680074 2.445724 12 H 2.128947 3.408905 3.680074 4.232308 3.680074 13 H 2.128947 2.686435 2.445724 3.680074 3.028770 14 C 1.509418 2.464870 3.408905 2.686435 2.686435 15 H 2.128947 2.686435 3.680074 2.445724 3.028770 16 H 2.128947 3.408905 4.232308 3.680074 3.680074 17 H 2.128947 2.686435 3.680074 3.028770 2.445724 6 7 8 9 10 6 C 0.000000 7 H 1.090203 0.000000 8 H 1.090203 1.786584 0.000000 9 H 1.090203 1.786584 1.786584 0.000000 10 C 2.464870 2.686435 2.686435 3.408905 0.000000 11 H 3.408905 3.680074 3.680074 4.232308 1.090203 12 H 2.686435 3.028770 2.445724 3.680074 1.090203 13 H 2.686435 2.445724 3.028770 3.680074 1.090203 14 C 2.464870 3.408905 2.686435 2.686435 2.464870 15 H 2.686435 3.680074 3.028770 2.445724 3.408905 16 H 2.686435 3.680074 2.445724 3.028770 2.686435 17 H 3.408905 4.232308 3.680074 3.680074 2.686435 11 12 13 14 15 11 H 0.000000 12 H 1.786584 0.000000 13 H 1.786584 1.786584 0.000000 14 C 2.686435 2.686435 3.408905 0.000000 15 H 3.680074 3.680074 4.232308 1.090203 0.000000 16 H 3.028770 2.445724 3.680074 1.090203 1.786584 17 H 2.445724 3.028770 3.680074 1.090203 1.786584 16 17 16 H 0.000000 17 H 1.786584 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871463 0.871463 0.871463 3 1 0 0.233041 1.496347 1.496347 4 1 0 1.496347 0.233041 1.496347 5 1 0 1.496347 1.496347 0.233041 6 6 0 -0.871463 -0.871463 0.871463 7 1 0 -1.496347 -0.233041 1.496347 8 1 0 -1.496347 -1.496347 0.233041 9 1 0 -0.233041 -1.496347 1.496347 10 6 0 -0.871463 0.871463 -0.871463 11 1 0 -0.233041 1.496347 -1.496347 12 1 0 -1.496347 0.233041 -1.496347 13 1 0 -1.496347 1.496347 -0.233041 14 6 0 0.871463 -0.871463 -0.871463 15 1 0 1.496347 -1.496347 -0.233041 16 1 0 0.233041 -1.496347 -1.496347 17 1 0 1.496347 -0.233041 -1.496347 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174397 4.6174397 4.6174397 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0889483110 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= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) Beta Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -214.181326634 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=52709255. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.99D-14 8.33D-09 XBig12= 5.14D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.99D-14 8.33D-09 XBig12= 3.55D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 3.99D-14 8.33D-09 XBig12= 5.19D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 3.99D-14 8.33D-09 XBig12= 5.85D-04 4.29D-03. 12 vectors produced by pass 4 Test12= 3.99D-14 8.33D-09 XBig12= 4.27D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 3.99D-14 8.33D-09 XBig12= 1.55D-08 2.60D-05. 10 vectors produced by pass 6 Test12= 3.99D-14 8.33D-09 XBig12= 4.21D-11 1.13D-06. 4 vectors produced by pass 7 Test12= 3.99D-14 8.33D-09 XBig12= 1.34D-13 4.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) Beta Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64881 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19646 -0.92555 -0.92555 -0.92555 -0.80745 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62246 -0.62246 Alpha occ. eigenvalues -- -0.58033 -0.58033 -0.58033 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13306 -0.06863 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01164 -0.01164 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29161 0.29161 0.29161 0.29676 Alpha virt. eigenvalues -- 0.29676 0.37128 0.44841 0.44841 0.44841 Alpha virt. eigenvalues -- 0.54820 0.54820 0.54820 0.62479 0.62479 Alpha virt. eigenvalues -- 0.62479 0.67852 0.67852 0.67852 0.67959 Alpha virt. eigenvalues -- 0.72995 0.73114 0.73114 0.73114 0.73822 Alpha virt. eigenvalues -- 0.73822 0.77913 0.77913 0.77913 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27495 1.27495 1.27495 1.30287 Alpha virt. eigenvalues -- 1.30287 1.30287 1.58813 1.61880 1.61880 Alpha virt. eigenvalues -- 1.61880 1.63900 1.63900 1.69270 1.69270 Alpha virt. eigenvalues -- 1.69270 1.82224 1.82224 1.82224 1.83659 Alpha virt. eigenvalues -- 1.86849 1.86849 1.86849 1.90598 1.91315 Alpha virt. eigenvalues -- 1.91315 1.91315 1.92359 1.92359 2.10494 Alpha virt. eigenvalues -- 2.10494 2.10494 2.21818 2.21818 2.21818 Alpha virt. eigenvalues -- 2.40716 2.40716 2.44139 2.44139 2.44139 Alpha virt. eigenvalues -- 2.47233 2.47835 2.47835 2.47835 2.66401 Alpha virt. eigenvalues -- 2.66401 2.66401 2.71260 2.71260 2.75269 Alpha virt. eigenvalues -- 2.75269 2.75269 2.95972 3.03751 3.03751 Alpha virt. eigenvalues -- 3.03751 3.20517 3.20517 3.20517 3.23318 Alpha virt. eigenvalues -- 3.23318 3.23318 3.32444 3.32444 3.96313 Alpha virt. eigenvalues -- 4.31129 4.33171 4.33171 4.33171 Beta occ. eigenvalues -- -14.64881 -10.41437 -10.41437 -10.41437 -10.41435 Beta occ. eigenvalues -- -1.19646 -0.92555 -0.92555 -0.92555 -0.80745 Beta occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62246 -0.62246 Beta occ. eigenvalues -- -0.58033 -0.58033 -0.58033 -0.57934 -0.57934 Beta occ. eigenvalues -- -0.57934 Beta virt. eigenvalues -- -0.13306 -0.06863 -0.06663 -0.06663 -0.06663 Beta virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01164 -0.01164 Beta virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03886 0.03886 Beta virt. eigenvalues -- 0.03886 0.29161 0.29161 0.29161 0.29676 Beta virt. eigenvalues -- 0.29676 0.37128 0.44841 0.44841 0.44841 Beta virt. eigenvalues -- 0.54820 0.54820 0.54820 0.62479 0.62479 Beta virt. eigenvalues -- 0.62479 0.67852 0.67852 0.67852 0.67959 Beta virt. eigenvalues -- 0.72995 0.73114 0.73114 0.73114 0.73822 Beta virt. eigenvalues -- 0.73822 0.77913 0.77913 0.77913 1.03590 Beta virt. eigenvalues -- 1.03590 1.27495 1.27495 1.27495 1.30287 Beta virt. eigenvalues -- 1.30287 1.30287 1.58813 1.61880 1.61880 Beta virt. eigenvalues -- 1.61880 1.63900 1.63900 1.69270 1.69270 Beta virt. eigenvalues -- 1.69270 1.82224 1.82224 1.82224 1.83659 Beta virt. eigenvalues -- 1.86849 1.86849 1.86849 1.90598 1.91315 Beta virt. eigenvalues -- 1.91315 1.91315 1.92359 1.92359 2.10494 Beta virt. eigenvalues -- 2.10494 2.10494 2.21818 2.21818 2.21818 Beta virt. eigenvalues -- 2.40716 2.40716 2.44139 2.44139 2.44139 Beta virt. eigenvalues -- 2.47233 2.47835 2.47835 2.47835 2.66401 Beta virt. eigenvalues -- 2.66401 2.66401 2.71260 2.71260 2.75269 Beta virt. eigenvalues -- 2.75269 2.75269 2.95972 3.03751 3.03751 Beta virt. eigenvalues -- 3.03751 3.20517 3.20517 3.20517 3.23318 Beta virt. eigenvalues -- 3.23318 3.23318 3.32444 3.32444 3.96313 Beta virt. eigenvalues -- 4.31129 4.33171 4.33171 4.33171 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64881 -10.41437 -10.41437 -10.41437 -10.41435 1 1 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 2 2S 0.03465 0.00000 0.00000 0.00000 0.00050 3 2PX 0.00000 0.00002 0.00000 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0.00002 0.00160 0.00002 -0.00018 25 4XX 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 26 4YY 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 27 4ZZ 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 28 4XY 0.00010 -0.00008 0.00003 -0.00008 0.00001 29 4XZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 30 4YZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 31 3 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 32 2S -0.00004 0.00196 0.00096 0.00096 0.00108 33 3PX 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 34 3PY 0.00004 0.00002 0.00009 -0.00002 0.00004 35 3PZ 0.00004 0.00002 -0.00002 0.00009 0.00004 36 4 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 37 2S -0.00004 0.00096 0.00096 0.00196 0.00108 38 3PX 0.00004 -0.00002 0.00009 0.00002 0.00004 39 3PY 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 40 3PZ 0.00004 0.00009 -0.00002 0.00002 0.00004 41 5 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 42 2S -0.00004 0.00096 0.00196 0.00096 0.00108 43 3PX 0.00004 -0.00002 0.00002 0.00009 0.00004 44 3PY 0.00004 0.00009 0.00002 -0.00002 0.00004 45 3PZ 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 46 6 C 1S 0.00000 -0.49653 0.49653 -0.49653 0.49637 47 2S -0.00003 -0.02514 0.02514 -0.02514 0.02434 48 2PX 0.00016 -0.00037 0.00021 -0.00021 0.00021 49 2PY 0.00016 -0.00021 0.00021 -0.00037 0.00021 50 2PZ -0.00016 0.00021 -0.00037 0.00021 -0.00021 51 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 52 3PX -0.00004 0.00160 -0.00002 0.00002 0.00018 53 3PY -0.00004 0.00002 -0.00002 0.00160 0.00018 54 3PZ 0.00004 -0.00002 0.00160 -0.00002 -0.00018 55 4XX 0.00010 0.00445 -0.00436 0.00436 -0.00457 56 4YY 0.00010 0.00436 -0.00436 0.00445 -0.00457 57 4ZZ 0.00010 0.00436 -0.00445 0.00436 -0.00457 58 4XY 0.00010 0.00008 0.00003 0.00008 0.00001 59 4XZ -0.00010 -0.00008 0.00008 0.00003 -0.00001 60 4YZ -0.00010 0.00003 0.00008 -0.00008 -0.00001 61 7 H 1S -0.00002 0.00006 -0.00006 -0.00014 -0.00015 62 2S -0.00004 -0.00096 0.00096 -0.00196 0.00108 63 3PX -0.00004 -0.00002 -0.00009 0.00002 -0.00004 64 3PY -0.00002 -0.00008 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59 4XZ -0.00071 -0.00798 -0.00876 -0.00095 0.01308 60 4YZ -0.00071 -0.00798 -0.00876 0.01308 -0.00095 61 7 H 1S -0.08419 -0.01284 0.00756 0.03091 -0.04567 62 2S -0.08310 -0.35535 0.34964 0.30170 -0.66432 63 3PX -0.00271 -0.00157 -0.00339 0.00446 0.00389 64 3PY 0.00159 -0.00923 -0.00268 0.00400 0.00034 65 3PZ -0.00108 0.00157 0.00339 0.00072 -0.00389 66 8 H 1S 0.08629 -0.01284 0.00756 0.03091 0.03091 67 2S 0.06959 -0.35535 0.34964 0.30170 0.30170 68 3PX 0.00305 -0.00157 -0.00339 0.00446 -0.00072 69 3PY 0.00305 -0.00157 -0.00339 -0.00072 0.00446 70 3PZ -0.00215 0.00923 0.00268 -0.00400 -0.00400 71 9 H 1S -0.08419 -0.01284 0.00756 -0.04567 0.03091 72 2S -0.08310 -0.35535 0.34964 -0.66432 0.30170 73 3PX 0.00159 -0.00923 -0.00268 0.00034 0.00400 74 3PY -0.00271 -0.00157 -0.00339 0.00389 0.00446 75 3PZ -0.00108 0.00157 0.00339 -0.00389 0.00072 76 10 C 1S 0.00967 -0.03757 0.07781 -0.03511 0.03511 77 2S -0.02294 0.06594 -0.10853 0.06646 -0.06646 78 2PX -0.02219 -0.10161 -0.07261 0.22629 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0.14037 0.00000 63 3PX 0.00421 0.00210 0.00210 0.00000 64 3PY 0.00345 0.00172 0.00172 0.00000 65 3PZ 0.00421 0.00210 0.00210 0.00000 66 8 H 1S 0.52575 0.26287 0.26287 0.00000 67 2S 0.28074 0.14037 0.14037 0.00000 68 3PX 0.00421 0.00210 0.00210 0.00000 69 3PY 0.00421 0.00210 0.00210 0.00000 70 3PZ 0.00345 0.00172 0.00172 0.00000 71 9 H 1S 0.52575 0.26287 0.26287 0.00000 72 2S 0.28074 0.14037 0.14037 0.00000 73 3PX 0.00345 0.00172 0.00172 0.00000 74 3PY 0.00421 0.00210 0.00210 0.00000 75 3PZ 0.00421 0.00210 0.00210 0.00000 76 10 C 1S 1.99207 0.99604 0.99604 0.00000 77 2S 0.69482 0.34741 0.34741 0.00000 78 2PX 0.69693 0.34847 0.34847 0.00000 79 2PY 0.69693 0.34847 0.34847 0.00000 80 2PZ 0.69693 0.34847 0.34847 0.00000 81 3S 0.60779 0.30390 0.30390 0.00000 82 3PX 0.27019 0.13510 0.13510 0.00000 83 3PY 0.27019 0.13510 0.13510 0.00000 84 3PZ 0.27019 0.13510 0.13510 0.00000 85 4XX -0.01203 -0.00601 -0.00601 0.00000 86 4YY -0.01203 -0.00601 -0.00601 0.00000 87 4ZZ -0.01203 -0.00601 -0.00601 0.00000 88 4XY 0.01189 0.00594 0.00594 0.00000 89 4XZ 0.01189 0.00594 0.00594 0.00000 90 4YZ 0.01189 0.00594 0.00594 0.00000 91 11 H 1S 0.52575 0.26287 0.26287 0.00000 92 2S 0.28074 0.14037 0.14037 0.00000 93 3PX 0.00345 0.00172 0.00172 0.00000 94 3PY 0.00421 0.00210 0.00210 0.00000 95 3PZ 0.00421 0.00210 0.00210 0.00000 96 12 H 1S 0.52575 0.26287 0.26287 0.00000 97 2S 0.28074 0.14037 0.14037 0.00000 98 3PX 0.00421 0.00210 0.00210 0.00000 99 3PY 0.00345 0.00172 0.00172 0.00000 100 3PZ 0.00421 0.00210 0.00210 0.00000 101 13 H 1S 0.52575 0.26287 0.26287 0.00000 102 2S 0.28074 0.14037 0.14037 0.00000 103 3PX 0.00421 0.00210 0.00210 0.00000 104 3PY 0.00421 0.00210 0.00210 0.00000 105 3PZ 0.00345 0.00172 0.00172 0.00000 106 14 C 1S 1.99207 0.99604 0.99604 0.00000 107 2S 0.69482 0.34741 0.34741 0.00000 108 2PX 0.69693 0.34847 0.34847 0.00000 109 2PY 0.69693 0.34847 0.34847 0.00000 110 2PZ 0.69693 0.34847 0.34847 0.00000 111 3S 0.60779 0.30390 0.30390 0.00000 112 3PX 0.27019 0.13510 0.13510 0.00000 113 3PY 0.27019 0.13510 0.13510 0.00000 114 3PZ 0.27019 0.13510 0.13510 0.00000 115 4XX -0.01203 -0.00601 -0.00601 0.00000 116 4YY -0.01203 -0.00601 -0.00601 0.00000 117 4ZZ -0.01203 -0.00601 -0.00601 0.00000 118 4XY 0.01189 0.00594 0.00594 0.00000 119 4XZ 0.01189 0.00594 0.00594 0.00000 120 4YZ 0.01189 0.00594 0.00594 0.00000 121 15 H 1S 0.52575 0.26287 0.26287 0.00000 122 2S 0.28074 0.14037 0.14037 0.00000 123 3PX 0.00421 0.00210 0.00210 0.00000 124 3PY 0.00421 0.00210 0.00210 0.00000 125 3PZ 0.00345 0.00172 0.00172 0.00000 126 16 H 1S 0.52575 0.26287 0.26287 0.00000 127 2S 0.28074 0.14037 0.14037 0.00000 128 3PX 0.00345 0.00172 0.00172 0.00000 129 3PY 0.00421 0.00210 0.00210 0.00000 130 3PZ 0.00421 0.00210 0.00210 0.00000 131 17 H 1S 0.52575 0.26287 0.26287 0.00000 132 2S 0.28074 0.14037 0.14037 0.00000 133 3PX 0.00421 0.00210 0.00210 0.00000 134 3PY 0.00345 0.00172 0.00172 0.00000 135 3PZ 0.00421 0.00210 0.00210 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780679 0.240659 -0.028836 -0.028836 -0.028836 0.240659 2 C 0.240659 4.928700 0.390113 0.390113 0.390113 -0.045902 3 H -0.028836 0.390113 0.499874 -0.023035 -0.023035 -0.002990 4 H -0.028836 0.390113 -0.023035 0.499874 -0.023035 -0.002990 5 H -0.028836 0.390113 -0.023035 -0.023035 0.499874 0.003862 6 C 0.240659 -0.045902 -0.002990 -0.002990 0.003862 4.928700 7 H -0.028836 -0.002990 0.003156 -0.000389 0.000011 0.390113 8 H -0.028836 0.003862 0.000011 0.000011 -0.000192 0.390113 9 H -0.028836 -0.002990 -0.000389 0.003156 0.000011 0.390113 10 C 0.240659 -0.045902 -0.002990 0.003862 -0.002990 -0.045902 11 H -0.028836 -0.002990 -0.000389 0.000011 0.003156 0.003862 12 H -0.028836 0.003862 0.000011 -0.000192 0.000011 -0.002990 13 H -0.028836 -0.002990 0.003156 0.000011 -0.000389 -0.002990 14 C 0.240659 -0.045902 0.003862 -0.002990 -0.002990 -0.045902 15 H -0.028836 -0.002990 0.000011 0.003156 -0.000389 -0.002990 16 H -0.028836 0.003862 -0.000192 0.000011 0.000011 -0.002990 17 H -0.028836 -0.002990 0.000011 -0.000389 0.003156 0.003862 7 8 9 10 11 12 1 N -0.028836 -0.028836 -0.028836 0.240659 -0.028836 -0.028836 2 C -0.002990 0.003862 -0.002990 -0.045902 -0.002990 0.003862 3 H 0.003156 0.000011 -0.000389 -0.002990 -0.000389 0.000011 4 H -0.000389 0.000011 0.003156 0.003862 0.000011 -0.000192 5 H 0.000011 -0.000192 0.000011 -0.002990 0.003156 0.000011 6 C 0.390113 0.390113 0.390113 -0.045902 0.003862 -0.002990 7 H 0.499874 -0.023035 -0.023035 -0.002990 0.000011 -0.000389 8 H -0.023035 0.499874 -0.023035 -0.002990 0.000011 0.003156 9 H -0.023035 -0.023035 0.499874 0.003862 -0.000192 0.000011 10 C -0.002990 -0.002990 0.003862 4.928700 0.390113 0.390113 11 H 0.000011 0.000011 -0.000192 0.390113 0.499874 -0.023035 12 H -0.000389 0.003156 0.000011 0.390113 -0.023035 0.499874 13 H 0.003156 -0.000389 0.000011 0.390113 -0.023035 -0.023035 14 C 0.003862 -0.002990 -0.002990 -0.045902 -0.002990 -0.002990 15 H 0.000011 -0.000389 0.003156 0.003862 0.000011 0.000011 16 H 0.000011 0.003156 -0.000389 -0.002990 -0.000389 0.003156 17 H -0.000192 0.000011 0.000011 -0.002990 0.003156 -0.000389 13 14 15 16 17 1 N -0.028836 0.240659 -0.028836 -0.028836 -0.028836 2 C -0.002990 -0.045902 -0.002990 0.003862 -0.002990 3 H 0.003156 0.003862 0.000011 -0.000192 0.000011 4 H 0.000011 -0.002990 0.003156 0.000011 -0.000389 5 H -0.000389 -0.002990 -0.000389 0.000011 0.003156 6 C -0.002990 -0.045902 -0.002990 -0.002990 0.003862 7 H 0.003156 0.003862 0.000011 0.000011 -0.000192 8 H -0.000389 -0.002990 -0.000389 0.003156 0.000011 9 H 0.000011 -0.002990 0.003156 -0.000389 0.000011 10 C 0.390113 -0.045902 0.003862 -0.002990 -0.002990 11 H -0.023035 -0.002990 0.000011 -0.000389 0.003156 12 H -0.023035 -0.002990 0.000011 0.003156 -0.000389 13 H 0.499874 0.003862 -0.000192 0.000011 0.000011 14 C 0.003862 4.928700 0.390113 0.390113 0.390113 15 H -0.000192 0.390113 0.499874 -0.023035 -0.023035 16 H 0.000011 0.390113 -0.023035 0.499874 -0.023035 17 H 0.000011 0.390113 -0.023035 -0.023035 0.499874 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 N -0.397287 0.000000 2 C -0.195638 0.000000 3 H 0.181653 0.000000 4 H 0.181653 0.000000 5 H 0.181653 0.000000 6 C -0.195638 0.000000 7 H 0.181653 0.000000 8 H 0.181653 0.000000 9 H 0.181653 0.000000 10 C -0.195638 0.000000 11 H 0.181653 0.000000 12 H 0.181653 0.000000 13 H 0.181653 0.000000 14 C -0.195638 0.000000 15 H 0.181653 0.000000 16 H 0.181653 0.000000 17 H 0.181653 0.000000 Sum of Mulliken charges = 1.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.397287 0.000000 2 C 0.349322 0.000000 6 C 0.349322 0.000000 10 C 0.349322 0.000000 14 C 0.349322 0.000000 APT charges: 1 1 N -0.361634 2 C 0.190549 3 H 0.049953 4 H 0.049953 5 H 0.049953 6 C 0.190549 7 H 0.049953 8 H 0.049953 9 H 0.049953 10 C 0.190549 11 H 0.049953 12 H 0.049953 13 H 0.049953 14 C 0.190549 15 H 0.049953 16 H 0.049953 17 H 0.049953 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.361634 2 C 0.340408 6 C 0.340408 10 C 0.340408 14 C 0.340408 Electronic spatial extent (au): = 447.1221 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8376 YY= -25.8376 ZZ= -25.8376 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= 0.9857 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0926 YYYY= -181.0926 ZZZZ= -181.0926 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9822 XXZZ= -53.9822 YYZZ= -53.9822 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130889483110D+02 E-N=-9.116376704154D+02 KE= 2.120111151162D+02 Symmetry A KE= 8.621737161241D+01 Symmetry B1 KE= 4.193124783460D+01 Symmetry B2 KE= 4.193124783460D+01 Symmetry B3 KE= 4.193124783460D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648806 21.960533 2 (T2)--O -10.414367 15.884882 3 (T2)--O -10.414367 15.884882 4 (T2)--O -10.414367 15.884882 5 (A1)--O -10.414349 15.880952 6 (A1)--O -1.196462 1.779437 7 (T2)--O -0.925553 1.425076 8 (T2)--O -0.925553 1.425076 9 (T2)--O -0.925553 1.425076 10 (A1)--O -0.807454 1.477444 11 (T2)--O -0.698965 1.209777 12 (T2)--O -0.698965 1.209777 13 (T2)--O -0.698965 1.209777 14 (E)--O -0.622464 1.005160 15 (E)--O -0.622464 1.005160 16 (T1)--O -0.580333 1.123487 17 (T1)--O -0.580333 1.123487 18 (T1)--O -0.580333 1.123487 19 (T2)--O -0.579338 1.322402 20 (T2)--O -0.579338 1.322402 21 (T2)--O -0.579338 1.322402 22 (A1)--V -0.133056 1.097673 23 (A1)--V -0.068630 1.893933 24 (T2)--V -0.066630 1.237030 25 (T2)--V -0.066630 1.237030 26 (T2)--V -0.066630 1.237030 27 (T2)--V -0.026325 1.422704 28 (T2)--V -0.026325 1.422704 29 (T2)--V -0.026325 1.422704 30 (E)--V -0.011645 0.925529 31 (E)--V -0.011645 0.925529 32 (T2)--V -0.004273 1.250912 33 (T2)--V -0.004273 1.250912 34 (T2)--V -0.004273 1.250912 35 (T1)--V 0.038860 1.082469 36 (T1)--V 0.038860 1.082469 37 (T1)--V 0.038860 1.082469 38 (T2)--V 0.291608 1.860703 39 (T2)--V 0.291608 1.860703 40 (T2)--V 0.291608 1.860703 41 (E)--V 0.296761 1.612347 42 (E)--V 0.296761 1.612347 43 (A1)--V 0.371275 2.562336 44 (T2)--V 0.448409 1.799538 45 (T2)--V 0.448409 1.799538 46 (T2)--V 0.448409 1.799538 47 (T2)--V 0.548196 2.690438 48 (T2)--V 0.548196 2.690438 49 (T2)--V 0.548196 2.690438 50 (T1)--V 0.624795 2.184803 51 (T1)--V 0.624795 2.184803 52 (T1)--V 0.624795 2.184803 53 (T1)--V 0.678516 2.038716 54 (T1)--V 0.678516 2.038716 55 (T1)--V 0.678516 2.038716 56 (A1)--V 0.679595 2.464925 57 (A1)--V 0.729949 2.008660 58 (T2)--V 0.731135 2.542628 59 (T2)--V 0.731135 2.542628 60 (T2)--V 0.731135 2.542628 61 (E)--V 0.738216 2.409572 62 (E)--V 0.738216 2.409572 63 (T2)--V 0.779128 2.514947 64 (T2)--V 0.779128 2.514947 65 (T2)--V 0.779128 2.514947 66 (E)--V 1.035896 2.366861 67 (E)--V 1.035896 2.366861 68 (T2)--V 1.274947 2.475852 69 (T2)--V 1.274947 2.475852 70 (T2)--V 1.274947 2.475852 71 (T1)--V 1.302868 2.559934 72 (T1)--V 1.302868 2.559934 73 (T1)--V 1.302868 2.559934 74 (A1)--V 1.588132 3.270513 75 (T2)--V 1.618798 3.118285 76 (T2)--V 1.618798 3.118285 77 (T2)--V 1.618798 3.118285 78 (E)--V 1.639004 2.948477 79 (E)--V 1.639004 2.948477 80 (T2)--V 1.692704 3.372621 81 (T2)--V 1.692704 3.372621 82 (T2)--V 1.692704 3.372621 83 (T1)--V 1.822240 2.892517 84 (T1)--V 1.822240 2.892517 85 (T1)--V 1.822240 2.892517 86 (A2)--V 1.836587 2.834234 87 (T2)--V 1.868486 3.234714 88 (T2)--V 1.868486 3.234714 89 (T2)--V 1.868486 3.234714 90 (A1)--V 1.905978 3.698739 91 (T1)--V 1.913153 3.202418 92 (T1)--V 1.913153 3.202418 93 (T1)--V 1.913153 3.202418 94 (E)--V 1.923586 3.138744 95 (E)--V 1.923586 3.138744 96 (T2)--V 2.104940 3.465517 97 (T2)--V 2.104940 3.465517 98 (T2)--V 2.104940 3.465517 99 (T1)--V 2.218185 3.347291 100 (T1)--V 2.218185 3.347291 101 (T1)--V 2.218185 3.347291 102 (E)--V 2.407161 3.679580 103 (E)--V 2.407161 3.679580 104 (T2)--V 2.441391 3.627817 105 (T2)--V 2.441391 3.627817 106 (T2)--V 2.441391 3.627817 107 (A1)--V 2.472332 3.568636 108 (T2)--V 2.478348 3.769115 109 (T2)--V 2.478348 3.769115 110 (T2)--V 2.478348 3.769115 111 (T1)--V 2.664008 3.788364 112 (T1)--V 2.664008 3.788364 113 (T1)--V 2.664008 3.788364 114 (E)--V 2.712598 4.020558 115 (E)--V 2.712598 4.020558 116 (T2)--V 2.752692 4.201774 117 (T2)--V 2.752692 4.201774 118 (T2)--V 2.752692 4.201774 119 (A1)--V 2.959723 4.909354 120 (T2)--V 3.037506 4.951193 121 (T2)--V 3.037506 4.951193 122 (T2)--V 3.037506 4.951193 123 (T1)--V 3.205172 5.056423 124 (T1)--V 3.205172 5.056423 125 (T1)--V 3.205172 5.056423 126 (T2)--V 3.233182 5.098877 127 (T2)--V 3.233182 5.098877 128 (T2)--V 3.233182 5.098877 129 (E)--V 3.324440 5.146973 130 (E)--V 3.324440 5.146973 131 (A1)--V 3.963134 10.541308 132 (A1)--V 4.311286 10.095441 133 (T2)--V 4.331708 10.115426 134 (T2)--V 4.331708 10.115426 135 (T2)--V 4.331708 10.115426 Orbital energies and kinetic energies (beta): 1 2 1 (A1)--O -14.648806 21.960533 2 (T2)--O -10.414367 15.884882 3 (T2)--O -10.414367 15.884882 4 (T2)--O -10.414367 15.884882 5 (A1)--O -10.414349 15.880952 6 (A1)--O -1.196462 1.779437 7 (T2)--O -0.925553 1.425076 8 (T2)--O -0.925553 1.425076 9 (T2)--O -0.925553 1.425076 10 (A1)--O -0.807454 1.477444 11 (T2)--O -0.698965 1.209777 12 (T2)--O -0.698965 1.209777 13 (T2)--O -0.698965 1.209777 14 (E)--O -0.622464 1.005160 15 (E)--O -0.622464 1.005160 16 (T1)--O -0.580333 1.123487 17 (T1)--O -0.580333 1.123487 18 (T1)--O -0.580333 1.123487 19 (T2)--O -0.579338 1.322402 20 (T2)--O -0.579338 1.322402 21 (T2)--O -0.579338 1.322402 22 (A1)--V -0.133056 1.097673 23 (A1)--V -0.068630 1.893933 24 (T2)--V -0.066630 1.237030 25 (T2)--V -0.066630 1.237030 26 (T2)--V -0.066630 1.237030 27 (T2)--V -0.026325 1.422704 28 (T2)--V -0.026325 1.422704 29 (T2)--V -0.026325 1.422704 30 (E)--V -0.011645 0.925529 31 (E)--V -0.011645 0.925529 32 (T2)--V -0.004273 1.250912 33 (T2)--V -0.004273 1.250912 34 (T2)--V -0.004273 1.250912 35 (T1)--V 0.038860 1.082469 36 (T1)--V 0.038860 1.082469 37 (T1)--V 0.038860 1.082469 38 (T2)--V 0.291608 1.860703 39 (T2)--V 0.291608 1.860703 40 (T2)--V 0.291608 1.860703 41 (E)--V 0.296761 1.612347 42 (E)--V 0.296761 1.612347 43 (A1)--V 0.371275 2.562336 44 (T2)--V 0.448409 1.799538 45 (T2)--V 0.448409 1.799538 46 (T2)--V 0.448409 1.799538 47 (T2)--V 0.548196 2.690438 48 (T2)--V 0.548196 2.690438 49 (T2)--V 0.548196 2.690438 50 (T1)--V 0.624795 2.184803 51 (T1)--V 0.624795 2.184803 52 (T1)--V 0.624795 2.184803 53 (T1)--V 0.678516 2.038716 54 (T1)--V 0.678516 2.038716 55 (T1)--V 0.678516 2.038716 56 (A1)--V 0.679595 2.464925 57 (A1)--V 0.729949 2.008660 58 (T2)--V 0.731135 2.542628 59 (T2)--V 0.731135 2.542628 60 (T2)--V 0.731135 2.542628 61 (E)--V 0.738216 2.409572 62 (E)--V 0.738216 2.409572 63 (T2)--V 0.779128 2.514947 64 (T2)--V 0.779128 2.514947 65 (T2)--V 0.779128 2.514947 66 (E)--V 1.035896 2.366861 67 (E)--V 1.035896 2.366861 68 (T2)--V 1.274947 2.475852 69 (T2)--V 1.274947 2.475852 70 (T2)--V 1.274947 2.475852 71 (T1)--V 1.302868 2.559934 72 (T1)--V 1.302868 2.559934 73 (T1)--V 1.302868 2.559934 74 (A1)--V 1.588132 3.270513 75 (T2)--V 1.618798 3.118285 76 (T2)--V 1.618798 3.118285 77 (T2)--V 1.618798 3.118285 78 (E)--V 1.639004 2.948477 79 (E)--V 1.639004 2.948477 80 (T2)--V 1.692704 3.372621 81 (T2)--V 1.692704 3.372621 82 (T2)--V 1.692704 3.372621 83 (T1)--V 1.822240 2.892517 84 (T1)--V 1.822240 2.892517 85 (T1)--V 1.822240 2.892517 86 (A2)--V 1.836587 2.834234 87 (T2)--V 1.868486 3.234714 88 (T2)--V 1.868486 3.234714 89 (T2)--V 1.868486 3.234714 90 (A1)--V 1.905978 3.698739 91 (T1)--V 1.913153 3.202418 92 (T1)--V 1.913153 3.202418 93 (T1)--V 1.913153 3.202418 94 (E)--V 1.923586 3.138744 95 (E)--V 1.923586 3.138744 96 (T2)--V 2.104940 3.465517 97 (T2)--V 2.104940 3.465517 98 (T2)--V 2.104940 3.465517 99 (T1)--V 2.218185 3.347291 100 (T1)--V 2.218185 3.347291 101 (T1)--V 2.218185 3.347291 102 (E)--V 2.407161 3.679580 103 (E)--V 2.407161 3.679580 104 (T2)--V 2.441391 3.627817 105 (T2)--V 2.441391 3.627817 106 (T2)--V 2.441391 3.627817 107 (A1)--V 2.472332 3.568636 108 (T2)--V 2.478348 3.769115 109 (T2)--V 2.478348 3.769115 110 (T2)--V 2.478348 3.769115 111 (T1)--V 2.664008 3.788364 112 (T1)--V 2.664008 3.788364 113 (T1)--V 2.664008 3.788364 114 (E)--V 2.712598 4.020558 115 (E)--V 2.712598 4.020558 116 (T2)--V 2.752692 4.201774 117 (T2)--V 2.752692 4.201774 118 (T2)--V 2.752692 4.201774 119 (A1)--V 2.959723 4.909354 120 (T2)--V 3.037506 4.951193 121 (T2)--V 3.037506 4.951193 122 (T2)--V 3.037506 4.951193 123 (T1)--V 3.205172 5.056423 124 (T1)--V 3.205172 5.056423 125 (T1)--V 3.205172 5.056423 126 (T2)--V 3.233182 5.098877 127 (T2)--V 3.233182 5.098877 128 (T2)--V 3.233182 5.098877 129 (E)--V 3.324440 5.146973 130 (E)--V 3.324440 5.146973 131 (A1)--V 3.963134 10.541308 132 (A1)--V 4.311286 10.095441 133 (T2)--V 4.331708 10.115426 134 (T2)--V 4.331708 10.115426 135 (T2)--V 4.331708 10.115426 Total kinetic energy from orbitals= 2.120111151162D+02 Exact polarizability: 47.618 0.000 47.618 0.000 0.000 47.618 Approx polarizability: 63.543 0.000 63.543 0.000 0.000 63.543 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 C(13) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 H(1) 0.00000 0.00000 0.00000 0.00000 10 C(13) 0.00000 0.00000 0.00000 0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 H(1) 0.00000 0.00000 0.00000 0.00000 13 H(1) 0.00000 0.00000 0.00000 0.00000 14 C(13) 0.00000 0.00000 0.00000 0.00000 15 H(1) 0.00000 0.00000 0.00000 0.00000 16 H(1) 0.00000 0.00000 0.00000 0.00000 17 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 13 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 14 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 15 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 16 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 17 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N(CH3)4 frequency and MOs 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) 1.99950 2 N 1 S Val( 2S) 1.25376 3 N 1 S Ryd( 3S) 0.00062 4 N 1 S Ryd( 4S) 0.00000 5 N 1 px Val( 2p) 1.34533 6 N 1 px Ryd( 3p) 0.00024 7 N 1 py Val( 2p) 1.34533 8 N 1 py Ryd( 3p) 0.00024 9 N 1 pz Val( 2p) 1.34533 10 N 1 pz Ryd( 3p) 0.00024 11 N 1 dxy Ryd( 3d) 0.00106 12 N 1 dxz Ryd( 3d) 0.00106 13 N 1 dyz Ryd( 3d) 0.00106 14 N 1 dx2y2 Ryd( 3d) 0.00070 15 N 1 dz2 Ryd( 3d) 0.00070 16 C 2 S Cor( 1S) 1.99947 17 C 2 S Val( 2S) 1.11519 18 C 2 S Ryd( 3S) 0.00132 19 C 2 S Ryd( 4S) 0.00001 20 C 2 px Val( 2p) 1.11811 21 C 2 px Ryd( 3p) 0.00313 22 C 2 py Val( 2p) 1.11811 23 C 2 py Ryd( 3p) 0.00313 24 C 2 pz Val( 2p) 1.11811 25 C 2 pz Ryd( 3p) 0.00313 26 C 2 dxy Ryd( 3d) 0.00114 27 C 2 dxz Ryd( 3d) 0.00114 28 C 2 dyz Ryd( 3d) 0.00114 29 C 2 dx2y2 Ryd( 3d) 0.00017 30 C 2 dz2 Ryd( 3d) 0.00017 31 H 3 S Val( 1S) 0.72991 32 H 3 S Ryd( 2S) 0.00050 33 H 3 px Ryd( 2p) 0.00012 34 H 3 py Ryd( 2p) 0.00019 35 H 3 pz Ryd( 2p) 0.00019 36 H 4 S Val( 1S) 0.72991 37 H 4 S Ryd( 2S) 0.00050 38 H 4 px Ryd( 2p) 0.00019 39 H 4 py Ryd( 2p) 0.00012 40 H 4 pz Ryd( 2p) 0.00019 41 H 5 S Val( 1S) 0.72991 42 H 5 S Ryd( 2S) 0.00050 43 H 5 px Ryd( 2p) 0.00019 44 H 5 py Ryd( 2p) 0.00019 45 H 5 pz Ryd( 2p) 0.00012 46 C 6 S Cor( 1S) 1.99947 47 C 6 S Val( 2S) 1.11519 48 C 6 S Ryd( 3S) 0.00132 49 C 6 S Ryd( 4S) 0.00001 50 C 6 px Val( 2p) 1.11811 51 C 6 px Ryd( 3p) 0.00313 52 C 6 py Val( 2p) 1.11811 53 C 6 py Ryd( 3p) 0.00313 54 C 6 pz Val( 2p) 1.11811 55 C 6 pz Ryd( 3p) 0.00313 56 C 6 dxy Ryd( 3d) 0.00114 57 C 6 dxz Ryd( 3d) 0.00114 58 C 6 dyz Ryd( 3d) 0.00114 59 C 6 dx2y2 Ryd( 3d) 0.00017 60 C 6 dz2 Ryd( 3d) 0.00017 61 H 7 S Val( 1S) 0.72991 62 H 7 S Ryd( 2S) 0.00050 63 H 7 px Ryd( 2p) 0.00019 64 H 7 py Ryd( 2p) 0.00012 65 H 7 pz Ryd( 2p) 0.00019 66 H 8 S Val( 1S) 0.72991 67 H 8 S Ryd( 2S) 0.00050 68 H 8 px Ryd( 2p) 0.00019 69 H 8 py Ryd( 2p) 0.00019 70 H 8 pz Ryd( 2p) 0.00012 71 H 9 S Val( 1S) 0.72991 72 H 9 S Ryd( 2S) 0.00050 73 H 9 px Ryd( 2p) 0.00012 74 H 9 py Ryd( 2p) 0.00019 75 H 9 pz Ryd( 2p) 0.00019 76 C 10 S Cor( 1S) 1.99947 77 C 10 S Val( 2S) 1.11519 78 C 10 S Ryd( 3S) 0.00132 79 C 10 S Ryd( 4S) 0.00001 80 C 10 px Val( 2p) 1.11811 81 C 10 px Ryd( 3p) 0.00313 82 C 10 py Val( 2p) 1.11811 83 C 10 py Ryd( 3p) 0.00313 84 C 10 pz Val( 2p) 1.11811 85 C 10 pz Ryd( 3p) 0.00313 86 C 10 dxy Ryd( 3d) 0.00114 87 C 10 dxz Ryd( 3d) 0.00114 88 C 10 dyz Ryd( 3d) 0.00114 89 C 10 dx2y2 Ryd( 3d) 0.00017 90 C 10 dz2 Ryd( 3d) 0.00017 91 H 11 S Val( 1S) 0.72991 92 H 11 S Ryd( 2S) 0.00050 93 H 11 px Ryd( 2p) 0.00012 94 H 11 py Ryd( 2p) 0.00019 95 H 11 pz Ryd( 2p) 0.00019 96 H 12 S Val( 1S) 0.72991 97 H 12 S Ryd( 2S) 0.00050 98 H 12 px Ryd( 2p) 0.00019 99 H 12 py Ryd( 2p) 0.00012 100 H 12 pz Ryd( 2p) 0.00019 101 H 13 S Val( 1S) 0.72991 102 H 13 S Ryd( 2S) 0.00050 103 H 13 px Ryd( 2p) 0.00019 104 H 13 py Ryd( 2p) 0.00019 105 H 13 pz Ryd( 2p) 0.00012 106 C 14 S Cor( 1S) 1.99947 107 C 14 S Val( 2S) 1.11519 108 C 14 S Ryd( 3S) 0.00132 109 C 14 S Ryd( 4S) 0.00001 110 C 14 px Val( 2p) 1.11811 111 C 14 px Ryd( 3p) 0.00313 112 C 14 py Val( 2p) 1.11811 113 C 14 py Ryd( 3p) 0.00313 114 C 14 pz Val( 2p) 1.11811 115 C 14 pz Ryd( 3p) 0.00313 116 C 14 dxy Ryd( 3d) 0.00114 117 C 14 dxz Ryd( 3d) 0.00114 118 C 14 dyz Ryd( 3d) 0.00114 119 C 14 dx2y2 Ryd( 3d) 0.00017 120 C 14 dz2 Ryd( 3d) 0.00017 121 H 15 S Val( 1S) 0.72991 122 H 15 S Ryd( 2S) 0.00050 123 H 15 px Ryd( 2p) 0.00019 124 H 15 py Ryd( 2p) 0.00019 125 H 15 pz Ryd( 2p) 0.00012 126 H 16 S Val( 1S) 0.72991 127 H 16 S Ryd( 2S) 0.00050 128 H 16 px Ryd( 2p) 0.00012 129 H 16 py Ryd( 2p) 0.00019 130 H 16 pz Ryd( 2p) 0.00019 131 H 17 S Val( 1S) 0.72991 132 H 17 S Ryd( 2S) 0.00050 133 H 17 px Ryd( 2p) 0.00019 134 H 17 py Ryd( 2p) 0.00012 135 H 17 pz Ryd( 2p) 0.00019 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.29517 1.99950 5.28976 0.00591 7.29517 C 2 -0.48346 1.99947 4.46950 0.01449 6.48346 H 3 0.26908 0.00000 0.72991 0.00100 0.73092 H 4 0.26908 0.00000 0.72991 0.00100 0.73092 H 5 0.26908 0.00000 0.72991 0.00100 0.73092 C 6 -0.48346 1.99947 4.46950 0.01449 6.48346 H 7 0.26908 0.00000 0.72991 0.00100 0.73092 H 8 0.26908 0.00000 0.72991 0.00100 0.73092 H 9 0.26908 0.00000 0.72991 0.00100 0.73092 C 10 -0.48346 1.99947 4.46950 0.01449 6.48346 H 11 0.26908 0.00000 0.72991 0.00100 0.73092 H 12 0.26908 0.00000 0.72991 0.00100 0.73092 H 13 0.26908 0.00000 0.72991 0.00100 0.73092 C 14 -0.48346 1.99947 4.46950 0.01449 6.48346 H 15 0.26908 0.00000 0.72991 0.00100 0.73092 H 16 0.26908 0.00000 0.72991 0.00100 0.73092 H 17 0.26908 0.00000 0.72991 0.00100 0.73092 ======================================================================= * Total * 1.00000 9.99736 31.92672 0.07592 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92672 ( 99.7710% of 32) Natural Minimal Basis 41.92408 ( 99.8192% of 42) Natural Rydberg Basis 0.07592 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.25)2p( 4.04) C 2 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.73) H 5 1S( 0.73) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) C 10 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.73) C 14 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 15 1S( 0.73) H 16 1S( 0.73) H 17 1S( 0.73) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99975 -14.47973 2 N 1 S Val( 2S) 0.62688 -0.81911 3 N 1 S Ryd( 3S) 0.00031 1.57253 4 N 1 S Ryd( 4S) 0.00000 3.84434 5 N 1 px Val( 2p) 0.67267 -0.49711 6 N 1 px Ryd( 3p) 0.00012 0.77511 7 N 1 py Val( 2p) 0.67267 -0.49711 8 N 1 py Ryd( 3p) 0.00012 0.77511 9 N 1 pz Val( 2p) 0.67267 -0.49711 10 N 1 pz Ryd( 3p) 0.00012 0.77511 11 N 1 dxy Ryd( 3d) 0.00053 2.14132 12 N 1 dxz Ryd( 3d) 0.00053 2.14132 13 N 1 dyz Ryd( 3d) 0.00053 2.14132 14 N 1 dx2y2 Ryd( 3d) 0.00035 1.71277 15 N 1 dz2 Ryd( 3d) 0.00035 1.71277 16 C 2 S Cor( 1S) 0.99973 -10.29168 17 C 2 S Val( 2S) 0.55759 -0.47641 18 C 2 S Ryd( 3S) 0.00066 1.10831 19 C 2 S Ryd( 4S) 0.00001 4.13168 20 C 2 px Val( 2p) 0.55905 -0.28838 21 C 2 px Ryd( 3p) 0.00157 0.48240 22 C 2 py Val( 2p) 0.55905 -0.28838 23 C 2 py Ryd( 3p) 0.00157 0.48240 24 C 2 pz Val( 2p) 0.55905 -0.28838 25 C 2 pz Ryd( 3p) 0.00157 0.48240 26 C 2 dxy Ryd( 3d) 0.00057 2.26502 27 C 2 dxz Ryd( 3d) 0.00057 2.26502 28 C 2 dyz Ryd( 3d) 0.00057 2.26502 29 C 2 dx2y2 Ryd( 3d) 0.00008 1.85421 30 C 2 dz2 Ryd( 3d) 0.00008 1.85421 31 H 3 S Val( 1S) 0.36496 -0.09194 32 H 3 S Ryd( 2S) 0.00025 0.47457 33 H 3 px Ryd( 2p) 0.00006 2.35333 34 H 3 py Ryd( 2p) 0.00009 2.37454 35 H 3 pz Ryd( 2p) 0.00009 2.37454 36 H 4 S Val( 1S) 0.36496 -0.09194 37 H 4 S Ryd( 2S) 0.00025 0.47457 38 H 4 px Ryd( 2p) 0.00009 2.37454 39 H 4 py Ryd( 2p) 0.00006 2.35333 40 H 4 pz Ryd( 2p) 0.00009 2.37454 41 H 5 S Val( 1S) 0.36496 -0.09194 42 H 5 S Ryd( 2S) 0.00025 0.47457 43 H 5 px Ryd( 2p) 0.00009 2.37454 44 H 5 py Ryd( 2p) 0.00009 2.37454 45 H 5 pz Ryd( 2p) 0.00006 2.35333 46 C 6 S Cor( 1S) 0.99973 -10.29168 47 C 6 S Val( 2S) 0.55759 -0.47641 48 C 6 S Ryd( 3S) 0.00066 1.10831 49 C 6 S Ryd( 4S) 0.00001 4.13168 50 C 6 px Val( 2p) 0.55905 -0.28838 51 C 6 px Ryd( 3p) 0.00157 0.48240 52 C 6 py Val( 2p) 0.55905 -0.28838 53 C 6 py Ryd( 3p) 0.00157 0.48240 54 C 6 pz Val( 2p) 0.55905 -0.28838 55 C 6 pz Ryd( 3p) 0.00157 0.48240 56 C 6 dxy Ryd( 3d) 0.00057 2.26502 57 C 6 dxz Ryd( 3d) 0.00057 2.26502 58 C 6 dyz Ryd( 3d) 0.00057 2.26502 59 C 6 dx2y2 Ryd( 3d) 0.00008 1.85421 60 C 6 dz2 Ryd( 3d) 0.00008 1.85421 61 H 7 S Val( 1S) 0.36496 -0.09194 62 H 7 S Ryd( 2S) 0.00025 0.47457 63 H 7 px Ryd( 2p) 0.00009 2.37454 64 H 7 py Ryd( 2p) 0.00006 2.35333 65 H 7 pz Ryd( 2p) 0.00009 2.37454 66 H 8 S Val( 1S) 0.36496 -0.09194 67 H 8 S Ryd( 2S) 0.00025 0.47457 68 H 8 px Ryd( 2p) 0.00009 2.37454 69 H 8 py Ryd( 2p) 0.00009 2.37454 70 H 8 pz Ryd( 2p) 0.00006 2.35333 71 H 9 S Val( 1S) 0.36496 -0.09194 72 H 9 S Ryd( 2S) 0.00025 0.47457 73 H 9 px Ryd( 2p) 0.00006 2.35333 74 H 9 py Ryd( 2p) 0.00009 2.37454 75 H 9 pz Ryd( 2p) 0.00009 2.37454 76 C 10 S Cor( 1S) 0.99973 -10.29168 77 C 10 S Val( 2S) 0.55759 -0.47641 78 C 10 S Ryd( 3S) 0.00066 1.10831 79 C 10 S Ryd( 4S) 0.00001 4.13168 80 C 10 px Val( 2p) 0.55905 -0.28838 81 C 10 px Ryd( 3p) 0.00157 0.48240 82 C 10 py Val( 2p) 0.55905 -0.28838 83 C 10 py Ryd( 3p) 0.00157 0.48240 84 C 10 pz Val( 2p) 0.55905 -0.28838 85 C 10 pz Ryd( 3p) 0.00157 0.48240 86 C 10 dxy Ryd( 3d) 0.00057 2.26502 87 C 10 dxz Ryd( 3d) 0.00057 2.26502 88 C 10 dyz Ryd( 3d) 0.00057 2.26502 89 C 10 dx2y2 Ryd( 3d) 0.00008 1.85421 90 C 10 dz2 Ryd( 3d) 0.00008 1.85421 91 H 11 S Val( 1S) 0.36496 -0.09194 92 H 11 S Ryd( 2S) 0.00025 0.47457 93 H 11 px Ryd( 2p) 0.00006 2.35333 94 H 11 py Ryd( 2p) 0.00009 2.37454 95 H 11 pz Ryd( 2p) 0.00009 2.37454 96 H 12 S Val( 1S) 0.36496 -0.09194 97 H 12 S Ryd( 2S) 0.00025 0.47457 98 H 12 px Ryd( 2p) 0.00009 2.37454 99 H 12 py Ryd( 2p) 0.00006 2.35333 100 H 12 pz Ryd( 2p) 0.00009 2.37454 101 H 13 S Val( 1S) 0.36496 -0.09194 102 H 13 S Ryd( 2S) 0.00025 0.47457 103 H 13 px Ryd( 2p) 0.00009 2.37454 104 H 13 py Ryd( 2p) 0.00009 2.37454 105 H 13 pz Ryd( 2p) 0.00006 2.35333 106 C 14 S Cor( 1S) 0.99973 -10.29168 107 C 14 S Val( 2S) 0.55759 -0.47641 108 C 14 S Ryd( 3S) 0.00066 1.10831 109 C 14 S Ryd( 4S) 0.00001 4.13168 110 C 14 px Val( 2p) 0.55905 -0.28838 111 C 14 px Ryd( 3p) 0.00157 0.48240 112 C 14 py Val( 2p) 0.55905 -0.28838 113 C 14 py Ryd( 3p) 0.00157 0.48240 114 C 14 pz Val( 2p) 0.55905 -0.28838 115 C 14 pz Ryd( 3p) 0.00157 0.48240 116 C 14 dxy Ryd( 3d) 0.00057 2.26502 117 C 14 dxz Ryd( 3d) 0.00057 2.26502 118 C 14 dyz Ryd( 3d) 0.00057 2.26502 119 C 14 dx2y2 Ryd( 3d) 0.00008 1.85421 120 C 14 dz2 Ryd( 3d) 0.00008 1.85421 121 H 15 S Val( 1S) 0.36496 -0.09194 122 H 15 S Ryd( 2S) 0.00025 0.47457 123 H 15 px Ryd( 2p) 0.00009 2.37454 124 H 15 py Ryd( 2p) 0.00009 2.37454 125 H 15 pz Ryd( 2p) 0.00006 2.35333 126 H 16 S Val( 1S) 0.36496 -0.09194 127 H 16 S Ryd( 2S) 0.00025 0.47457 128 H 16 px Ryd( 2p) 0.00006 2.35333 129 H 16 py Ryd( 2p) 0.00009 2.37454 130 H 16 pz Ryd( 2p) 0.00009 2.37454 131 H 17 S Val( 1S) 0.36496 -0.09194 132 H 17 S Ryd( 2S) 0.00025 0.47457 133 H 17 px Ryd( 2p) 0.00009 2.37454 134 H 17 py Ryd( 2p) 0.00006 2.35333 135 H 17 pz Ryd( 2p) 0.00009 2.37454 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.14758 0.99975 2.64488 0.00295 3.64758 C 2 -0.24173 0.99973 2.23475 0.00725 3.24173 H 3 0.13454 0.00000 0.36496 0.00050 0.36546 H 4 0.13454 0.00000 0.36496 0.00050 0.36546 H 5 0.13454 0.00000 0.36496 0.00050 0.36546 C 6 -0.24173 0.99973 2.23475 0.00725 3.24173 H 7 0.13454 0.00000 0.36496 0.00050 0.36546 H 8 0.13454 0.00000 0.36496 0.00050 0.36546 H 9 0.13454 0.00000 0.36496 0.00050 0.36546 C 10 -0.24173 0.99973 2.23475 0.00725 3.24173 H 11 0.13454 0.00000 0.36496 0.00050 0.36546 H 12 0.13454 0.00000 0.36496 0.00050 0.36546 H 13 0.13454 0.00000 0.36496 0.00050 0.36546 C 14 -0.24173 0.99973 2.23475 0.00725 3.24173 H 15 0.13454 0.00000 0.36496 0.00050 0.36546 H 16 0.13454 0.00000 0.36496 0.00050 0.36546 H 17 0.13454 0.00000 0.36496 0.00050 0.36546 ======================================================================= * Total * 0.50000 4.99868 15.96336 0.03796 21.00000 Natural Population -------------------------------------------------------- Core 4.99868 ( 99.9736% of 5) Valence 15.96336 ( 99.7710% of 16) Natural Minimal Basis 20.96204 ( 99.8192% of 21) Natural Rydberg Basis 0.03796 ( 0.1808% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.63)2p( 2.02) C 2 [core]2S( 0.56)2p( 1.68) H 3 1S( 0.36) H 4 1S( 0.36) H 5 1S( 0.36) C 6 [core]2S( 0.56)2p( 1.68) H 7 1S( 0.36) H 8 1S( 0.36) H 9 1S( 0.36) C 10 [core]2S( 0.56)2p( 1.68) H 11 1S( 0.36) H 12 1S( 0.36) H 13 1S( 0.36) C 14 [core]2S( 0.56)2p( 1.68) H 15 1S( 0.36) H 16 1S( 0.36) H 17 1S( 0.36) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.91481 0.08519 5 16 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.99867 ( 99.973% of 5) Valence Lewis 15.91613 ( 99.476% of 16) ================== ============================ Total Lewis 20.91481 ( 99.594% of 21) ----------------------------------------------------- Valence non-Lewis 0.06359 ( 0.303% of 21) Rydberg non-Lewis 0.02160 ( 0.103% of 21) ================== ============================ Total non-Lewis 0.08519 ( 0.406% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99226) BD ( 1) N 1 - C 2 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 2 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 2. (0.99226) BD ( 1) N 1 - C 6 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 6 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.5129 -0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 0.0234 0.0000 0.0000 3. (0.99226) BD ( 1) N 1 - C 10 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 10 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.5129 -0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 0.0234 0.0000 0.0000 4. (0.99226) BD ( 1) N 1 - C 14 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 14 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 5. (0.99559) BD ( 1) C 2 - H 3 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 6. (0.99559) BD ( 1) C 2 - H 4 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 7. (0.99559) BD ( 1) C 2 - H 5 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 8. (0.99559) BD ( 1) C 6 - H 7 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 9. (0.99559) BD ( 1) C 6 - H 8 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 10. (0.99559) BD ( 1) C 6 - H 9 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 11. (0.99559) BD ( 1) C 10 - H 11 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 12. (0.99559) BD ( 1) C 10 - H 12 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 13. (0.99559) BD ( 1) C 10 - H 13 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 14. (0.99559) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 15. (0.99559) BD ( 1) C 14 - H 16 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 16. (0.99559) BD ( 1) C 14 - H 17 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 17. (0.99975) 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 6 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 10 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 14 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( 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 23. (0.00035) 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 0.0000 1.0000 24. (0.00031) RY*( 3) N 1 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.00029) RY*( 4) N 1 s( 0.00%)p 1.00( 5.67%)d16.63( 94.33%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 26. (0.00029) RY*( 5) N 1 s( 0.00%)p 1.00( 5.67%)d16.63( 94.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2373 0.9712 0.0000 0.0000 0.0000 0.0000 27. (0.00029) RY*( 6) N 1 s( 0.00%)p 1.00( 5.67%)d16.63( 94.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2373 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 0.0000 28. (0.00011) RY*( 7) N 1 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.2373 0.0000 0.0000 0.0000 0.0000 29. (0.00011) RY*( 8) N 1 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2373 0.0000 0.0000 30. (0.00011) RY*( 9) N 1 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.2373 0.0000 0.0000 0.0000 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00152) RY*( 1) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1956 -0.0030 33. (0.00152) RY*( 2) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1956 34. (0.00072) RY*( 3) C 2 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 35. (0.00013) RY*( 4) C 2 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 36. (0.00000) RY*( 5) C 2 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 37. (0.00001) RY*( 6) C 2 s( 1.33%)p 3.34( 4.44%)d70.79( 94.23%) 38. (0.00001) RY*( 7) C 2 s( 1.35%)p 3.28( 4.43%)d69.76( 94.22%) 39. (0.00001) RY*( 8) C 2 s( 1.46%)p 2.96( 4.33%)d64.35( 94.21%) 40. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 41. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 42. (0.00025) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 0.0294 0.0294 43. (0.00002) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00003) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 46. (0.00025) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0202 0.0294 47. (0.00002) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 50. (0.00025) RY*( 1) H 5 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0202 51. (0.00003) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00002) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 5 s( 0.26%)p99.99( 99.74%) 54. (0.00152) RY*( 1) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1956 0.0030 55. (0.00152) RY*( 2) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1956 56. (0.00072) RY*( 3) C 6 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 57. (0.00013) RY*( 4) C 6 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 58. (0.00000) RY*( 5) C 6 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 59. (0.00001) RY*( 6) C 6 s( 1.33%)p 3.34( 4.44%)d70.79( 94.23%) 60. (0.00001) RY*( 7) C 6 s( 1.35%)p 3.28( 4.43%)d69.76( 94.22%) 61. (0.00001) RY*( 8) C 6 s( 1.46%)p 2.96( 4.33%)d64.35( 94.21%) 62. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 63. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 64. (0.00025) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0202 0.0294 65. (0.00002) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00003) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00025) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0202 69. (0.00003) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00002) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00025) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 -0.0294 0.0294 73. (0.00002) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00003) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00152) RY*( 1) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1956 -0.0030 77. (0.00152) RY*( 2) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1956 78. (0.00072) RY*( 3) C 10 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 79. (0.00013) RY*( 4) C 10 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 80. (0.00000) RY*( 5) C 10 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 81. (0.00001) RY*( 6) C 10 s( 1.33%)p 3.34( 4.44%)d70.79( 94.23%) 82. (0.00001) RY*( 7) C 10 s( 1.35%)p 3.28( 4.43%)d69.76( 94.22%) 83. (0.00001) RY*( 8) C 10 s( 1.46%)p 2.96( 4.33%)d64.35( 94.21%) 84. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 85. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 86. (0.00025) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 0.0294 -0.0294 87. (0.00002) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00003) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 90. (0.00025) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0202 -0.0294 91. (0.00002) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00003) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 94. (0.00025) RY*( 1) H 13 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0202 95. (0.00003) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00002) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.26%)p99.99( 99.74%) 98. (0.00152) RY*( 1) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1956 0.0030 99. (0.00152) RY*( 2) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1956 100. (0.00072) RY*( 3) C 14 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 101. (0.00013) RY*( 4) C 14 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 102. (0.00000) RY*( 5) C 14 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 103. (0.00001) RY*( 6) C 14 s( 1.33%)p 3.34( 4.44%)d70.79( 94.23%) 104. (0.00001) RY*( 7) C 14 s( 1.35%)p 3.28( 4.43%)d69.76( 94.22%) 105. (0.00001) RY*( 8) C 14 s( 1.46%)p 2.96( 4.33%)d64.35( 94.21%) 106. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 107. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 108. (0.00025) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0202 109. (0.00003) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00002) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 112. (0.00025) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 -0.0294 -0.0294 113. (0.00002) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00003) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 116. (0.00025) RY*( 1) H 17 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0202 -0.0294 117. (0.00002) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00003) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.26%)p99.99( 99.74%) 120. (0.00902) BD*( 1) N 1 - C 2 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 2 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.5129 0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 -0.0234 0.0000 0.0000 121. (0.00902) BD*( 1) N 1 - C 6 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 6 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 122. (0.00902) BD*( 1) N 1 - C 10 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 10 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 123. (0.00902) BD*( 1) N 1 - C 14 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 14 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.5129 0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 -0.0234 0.0000 0.0000 124. (0.00229) BD*( 1) C 2 - H 3 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 125. (0.00229) BD*( 1) C 2 - H 4 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 126. (0.00229) BD*( 1) C 2 - H 5 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 127. (0.00229) BD*( 1) C 6 - H 7 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 128. (0.00229) BD*( 1) C 6 - H 8 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 129. (0.00229) BD*( 1) C 6 - H 9 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 130. (0.00229) BD*( 1) C 10 - H 11 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 131. (0.00229) BD*( 1) C 10 - H 12 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 132. (0.00229) BD*( 1) C 10 - H 13 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 133. (0.00229) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 134. (0.00229) BD*( 1) C 14 - H 16 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 135. (0.00229) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 55. RY*( 2) C 6 0.64 1.60 0.040 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 0.47 1.60 0.035 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 0.49 1.60 0.035 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 6 0.33 0.97 0.023 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 10 0.33 0.97 0.023 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 14 0.33 0.97 0.023 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 0.54 1.18 0.032 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 10 - H 12 0.54 1.18 0.032 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 0.54 1.18 0.032 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 0.64 1.60 0.040 2. BD ( 1) N 1 - C 6 / 76. RY*( 1) C 10 0.49 1.60 0.035 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 0.47 1.60 0.035 2. BD ( 1) N 1 - C 6 /120. BD*( 1) N 1 - C 2 0.33 0.97 0.023 2. BD ( 1) N 1 - C 6 /122. BD*( 1) N 1 - C 10 0.33 0.97 0.023 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 14 0.33 0.97 0.023 2. BD ( 1) N 1 - C 6 /126. BD*( 1) C 2 - H 5 0.54 1.18 0.032 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 0.54 1.18 0.032 2. BD ( 1) N 1 - C 6 /135. BD*( 1) C 14 - H 17 0.54 1.18 0.032 3. BD ( 1) N 1 - C 10 / 32. RY*( 1) C 2 0.47 1.60 0.035 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 0.49 1.60 0.035 3. BD ( 1) N 1 - C 10 / 99. RY*( 2) C 14 0.64 1.60 0.040 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 0.33 0.97 0.023 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 0.33 0.97 0.023 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 0.33 0.97 0.023 3. BD ( 1) N 1 - C 10 /125. BD*( 1) C 2 - H 4 0.54 1.18 0.032 3. BD ( 1) N 1 - C 10 /129. BD*( 1) C 6 - H 9 0.54 1.18 0.032 3. BD ( 1) N 1 - C 10 /133. BD*( 1) C 14 - H 15 0.54 1.18 0.032 4. BD ( 1) N 1 - C 14 / 32. RY*( 1) C 2 0.49 1.60 0.035 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 0.47 1.60 0.035 4. BD ( 1) N 1 - C 14 / 77. RY*( 2) C 10 0.64 1.60 0.040 4. BD ( 1) N 1 - C 14 /120. BD*( 1) N 1 - C 2 0.33 0.97 0.023 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 6 0.33 0.97 0.023 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 10 0.33 0.97 0.023 4. BD ( 1) N 1 - C 14 /124. BD*( 1) C 2 - H 3 0.54 1.18 0.032 4. BD ( 1) N 1 - C 14 /127. BD*( 1) C 6 - H 7 0.54 1.18 0.032 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 0.54 1.18 0.032 5. BD ( 1) C 2 - H 3 /123. BD*( 1) N 1 - C 14 1.31 0.77 0.040 6. BD ( 1) C 2 - H 4 /122. BD*( 1) N 1 - C 10 1.31 0.77 0.040 7. BD ( 1) C 2 - H 5 /121. BD*( 1) N 1 - C 6 1.31 0.77 0.040 8. BD ( 1) C 6 - H 7 /123. BD*( 1) N 1 - C 14 1.31 0.77 0.040 9. BD ( 1) C 6 - H 8 /120. BD*( 1) N 1 - C 2 1.31 0.77 0.040 10. BD ( 1) C 6 - H 9 /122. BD*( 1) N 1 - C 10 1.31 0.77 0.040 11. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 1.31 0.77 0.040 12. BD ( 1) C 10 - H 12 /120. BD*( 1) N 1 - C 2 1.31 0.77 0.040 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 1.31 0.77 0.040 14. BD ( 1) C 14 - H 15 /122. BD*( 1) N 1 - C 10 1.31 0.77 0.040 15. BD ( 1) C 14 - H 16 /120. BD*( 1) N 1 - C 2 1.31 0.77 0.040 16. BD ( 1) C 14 - H 17 /121. BD*( 1) N 1 - C 6 1.31 0.77 0.040 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.39 15.39 0.097 17. CR ( 1) N 1 / 56. RY*( 3) C 6 0.39 15.39 0.097 17. CR ( 1) N 1 / 78. RY*( 3) C 10 0.39 15.39 0.097 17. CR ( 1) N 1 /100. RY*( 3) C 14 0.39 15.39 0.097 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.27 10.76 0.067 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.27 10.76 0.067 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.27 10.76 0.067 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.27 10.76 0.067 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.27 10.76 0.067 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.27 10.76 0.067 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.27 10.76 0.067 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.27 10.76 0.067 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.27 10.76 0.067 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.27 10.76 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.27 10.76 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.27 10.76 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 0.99226 -0.90690 55(v),128(v),131(v),134(v) 98(v),76(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 6 0.99226 -0.90690 33(v),126(v),130(v),135(v) 76(v),98(v),120(g),122(g) 123(g) 3. BD ( 1) N 1 - C 10 0.99226 -0.90690 99(v),125(v),129(v),133(v) 54(v),32(v),120(g),121(g) 123(g) 4. BD ( 1) N 1 - C 14 0.99226 -0.90690 77(v),124(v),127(v),132(v) 32(v),54(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 3 0.99559 -0.71140 123(v) 6. BD ( 1) C 2 - H 4 0.99559 -0.71140 122(v) 7. BD ( 1) C 2 - H 5 0.99559 -0.71140 121(v) 8. BD ( 1) C 6 - H 7 0.99559 -0.71140 123(v) 9. BD ( 1) C 6 - H 8 0.99559 -0.71140 120(v) 10. BD ( 1) C 6 - H 9 0.99559 -0.71140 122(v) 11. BD ( 1) C 10 - H 11 0.99559 -0.71140 121(v) 12. BD ( 1) C 10 - H 12 0.99559 -0.71140 120(v) 13. BD ( 1) C 10 - H 13 0.99559 -0.71140 123(v) 14. BD ( 1) C 14 - H 15 0.99559 -0.71140 122(v) 15. BD ( 1) C 14 - H 16 0.99559 -0.71140 120(v) 16. BD ( 1) C 14 - H 17 0.99559 -0.71140 121(v) 17. CR ( 1) N 1 0.99975 -14.47987 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 0.99973 -10.29154 42(v),46(v),50(v) 19. CR ( 1) C 6 0.99973 -10.29154 64(v),68(v),72(v) 20. CR ( 1) C 10 0.99973 -10.29154 86(v),90(v),94(v) 21. CR ( 1) C 14 0.99973 -10.29154 108(v),112(v),116(v) 22. RY*( 1) N 1 0.00035 1.71277 23. RY*( 2) N 1 0.00035 1.71277 24. RY*( 3) N 1 0.00031 1.57223 25. RY*( 4) N 1 0.00029 2.12496 26. RY*( 5) N 1 0.00029 2.12496 27. RY*( 6) N 1 0.00029 2.12496 28. RY*( 7) N 1 0.00011 0.78921 29. RY*( 8) N 1 0.00011 0.78921 30. RY*( 9) N 1 0.00011 0.78921 31. RY*( 10) N 1 0.00000 3.84434 32. RY*( 1) C 2 0.00152 0.69105 33. RY*( 2) C 2 0.00152 0.69105 34. RY*( 3) C 2 0.00072 0.91436 35. RY*( 4) C 2 0.00013 0.83219 36. RY*( 5) C 2 0.00000 3.92952 37. RY*( 6) C 2 0.00001 2.14744 38. RY*( 7) C 2 0.00001 2.14690 39. RY*( 8) C 2 0.00001 2.14319 40. RY*( 9) C 2 0.00001 1.83150 41. RY*( 10) C 2 0.00001 1.83150 42. RY*( 1) H 3 0.00025 0.46986 43. RY*( 2) H 3 0.00002 2.15979 44. RY*( 3) H 3 0.00003 2.17027 45. RY*( 4) H 3 0.00000 2.77204 46. RY*( 1) H 4 0.00025 0.46986 47. RY*( 2) H 4 0.00002 2.15979 48. RY*( 3) H 4 0.00003 2.17027 49. RY*( 4) H 4 0.00000 2.77204 50. RY*( 1) H 5 0.00025 0.46986 51. RY*( 2) H 5 0.00003 2.17027 52. RY*( 3) H 5 0.00002 2.15979 53. RY*( 4) H 5 0.00000 2.77204 54. RY*( 1) C 6 0.00152 0.69105 55. RY*( 2) C 6 0.00152 0.69105 56. RY*( 3) C 6 0.00072 0.91436 57. RY*( 4) C 6 0.00013 0.83219 58. RY*( 5) C 6 0.00000 3.92952 59. RY*( 6) C 6 0.00001 2.14744 60. RY*( 7) C 6 0.00001 2.14690 61. RY*( 8) C 6 0.00001 2.14319 62. RY*( 9) C 6 0.00001 1.83150 63. RY*( 10) C 6 0.00001 1.83150 64. RY*( 1) H 7 0.00025 0.46986 65. RY*( 2) H 7 0.00002 2.15979 66. RY*( 3) H 7 0.00003 2.17027 67. RY*( 4) H 7 0.00000 2.77204 68. RY*( 1) H 8 0.00025 0.46986 69. RY*( 2) H 8 0.00003 2.17027 70. RY*( 3) H 8 0.00002 2.15979 71. RY*( 4) H 8 0.00000 2.77204 72. RY*( 1) H 9 0.00025 0.46986 73. RY*( 2) H 9 0.00002 2.15979 74. RY*( 3) H 9 0.00003 2.17027 75. RY*( 4) H 9 0.00000 2.77204 76. RY*( 1) C 10 0.00152 0.69105 77. RY*( 2) C 10 0.00152 0.69105 78. RY*( 3) C 10 0.00072 0.91436 79. RY*( 4) C 10 0.00013 0.83219 80. RY*( 5) C 10 0.00000 3.92952 81. RY*( 6) C 10 0.00001 2.14744 82. RY*( 7) C 10 0.00001 2.14690 83. RY*( 8) C 10 0.00001 2.14319 84. RY*( 9) C 10 0.00001 1.83150 85. RY*( 10) C 10 0.00001 1.83150 86. RY*( 1) H 11 0.00025 0.46986 87. RY*( 2) H 11 0.00002 2.15979 88. RY*( 3) H 11 0.00003 2.17027 89. RY*( 4) H 11 0.00000 2.77204 90. RY*( 1) H 12 0.00025 0.46986 91. RY*( 2) H 12 0.00002 2.15979 92. RY*( 3) H 12 0.00003 2.17027 93. RY*( 4) H 12 0.00000 2.77204 94. RY*( 1) H 13 0.00025 0.46986 95. RY*( 2) H 13 0.00003 2.17027 96. RY*( 3) H 13 0.00002 2.15979 97. RY*( 4) H 13 0.00000 2.77204 98. RY*( 1) C 14 0.00152 0.69105 99. RY*( 2) C 14 0.00152 0.69105 100. RY*( 3) C 14 0.00072 0.91436 101. RY*( 4) C 14 0.00013 0.83219 102. RY*( 5) C 14 0.00000 3.92952 103. RY*( 6) C 14 0.00001 2.14744 104. RY*( 7) C 14 0.00001 2.14690 105. RY*( 8) C 14 0.00001 2.14319 106. RY*( 9) C 14 0.00001 1.83150 107. RY*( 10) C 14 0.00001 1.83150 108. RY*( 1) H 15 0.00025 0.46986 109. RY*( 2) H 15 0.00003 2.17027 110. RY*( 3) H 15 0.00002 2.15979 111. RY*( 4) H 15 0.00000 2.77204 112. RY*( 1) H 16 0.00025 0.46986 113. RY*( 2) H 16 0.00002 2.15979 114. RY*( 3) H 16 0.00003 2.17027 115. RY*( 4) H 16 0.00000 2.77204 116. RY*( 1) H 17 0.00025 0.46986 117. RY*( 2) H 17 0.00002 2.15979 118. RY*( 3) H 17 0.00003 2.17027 119. RY*( 4) H 17 0.00000 2.77204 120. BD*( 1) N 1 - C 2 0.00902 0.06155 121. BD*( 1) N 1 - C 6 0.00902 0.06155 122. BD*( 1) N 1 - C 10 0.00902 0.06155 123. BD*( 1) N 1 - C 14 0.00902 0.06155 124. BD*( 1) C 2 - H 3 0.00229 0.27776 125. BD*( 1) C 2 - H 4 0.00229 0.27776 126. BD*( 1) C 2 - H 5 0.00229 0.27776 127. BD*( 1) C 6 - H 7 0.00229 0.27776 128. BD*( 1) C 6 - H 8 0.00229 0.27776 129. BD*( 1) C 6 - H 9 0.00229 0.27776 130. BD*( 1) C 10 - H 11 0.00229 0.27776 131. BD*( 1) C 10 - H 12 0.00229 0.27776 132. BD*( 1) C 10 - H 13 0.00229 0.27776 133. BD*( 1) C 14 - H 15 0.00229 0.27776 134. BD*( 1) C 14 - H 16 0.00229 0.27776 135. BD*( 1) C 14 - H 17 0.00229 0.27776 ------------------------------- Total Lewis 20.91481 ( 99.5943%) Valence non-Lewis 0.06359 ( 0.3028%) Rydberg non-Lewis 0.02160 ( 0.1029%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99975 -14.47973 2 N 1 S Val( 2S) 0.62688 -0.81911 3 N 1 S Ryd( 3S) 0.00031 1.57253 4 N 1 S Ryd( 4S) 0.00000 3.84434 5 N 1 px Val( 2p) 0.67267 -0.49711 6 N 1 px Ryd( 3p) 0.00012 0.77511 7 N 1 py Val( 2p) 0.67267 -0.49711 8 N 1 py Ryd( 3p) 0.00012 0.77511 9 N 1 pz Val( 2p) 0.67267 -0.49711 10 N 1 pz Ryd( 3p) 0.00012 0.77511 11 N 1 dxy Ryd( 3d) 0.00053 2.14132 12 N 1 dxz Ryd( 3d) 0.00053 2.14132 13 N 1 dyz Ryd( 3d) 0.00053 2.14132 14 N 1 dx2y2 Ryd( 3d) 0.00035 1.71277 15 N 1 dz2 Ryd( 3d) 0.00035 1.71277 16 C 2 S Cor( 1S) 0.99973 -10.29168 17 C 2 S Val( 2S) 0.55759 -0.47641 18 C 2 S Ryd( 3S) 0.00066 1.10831 19 C 2 S Ryd( 4S) 0.00001 4.13168 20 C 2 px Val( 2p) 0.55905 -0.28838 21 C 2 px Ryd( 3p) 0.00157 0.48240 22 C 2 py Val( 2p) 0.55905 -0.28838 23 C 2 py Ryd( 3p) 0.00157 0.48240 24 C 2 pz Val( 2p) 0.55905 -0.28838 25 C 2 pz Ryd( 3p) 0.00157 0.48240 26 C 2 dxy Ryd( 3d) 0.00057 2.26502 27 C 2 dxz Ryd( 3d) 0.00057 2.26502 28 C 2 dyz Ryd( 3d) 0.00057 2.26502 29 C 2 dx2y2 Ryd( 3d) 0.00008 1.85421 30 C 2 dz2 Ryd( 3d) 0.00008 1.85421 31 H 3 S Val( 1S) 0.36496 -0.09194 32 H 3 S Ryd( 2S) 0.00025 0.47457 33 H 3 px Ryd( 2p) 0.00006 2.35333 34 H 3 py Ryd( 2p) 0.00009 2.37454 35 H 3 pz Ryd( 2p) 0.00009 2.37454 36 H 4 S Val( 1S) 0.36496 -0.09194 37 H 4 S Ryd( 2S) 0.00025 0.47457 38 H 4 px Ryd( 2p) 0.00009 2.37454 39 H 4 py Ryd( 2p) 0.00006 2.35333 40 H 4 pz Ryd( 2p) 0.00009 2.37454 41 H 5 S Val( 1S) 0.36496 -0.09194 42 H 5 S Ryd( 2S) 0.00025 0.47457 43 H 5 px Ryd( 2p) 0.00009 2.37454 44 H 5 py Ryd( 2p) 0.00009 2.37454 45 H 5 pz Ryd( 2p) 0.00006 2.35333 46 C 6 S Cor( 1S) 0.99973 -10.29168 47 C 6 S Val( 2S) 0.55759 -0.47641 48 C 6 S Ryd( 3S) 0.00066 1.10831 49 C 6 S Ryd( 4S) 0.00001 4.13168 50 C 6 px Val( 2p) 0.55905 -0.28838 51 C 6 px Ryd( 3p) 0.00157 0.48240 52 C 6 py Val( 2p) 0.55905 -0.28838 53 C 6 py Ryd( 3p) 0.00157 0.48240 54 C 6 pz Val( 2p) 0.55905 -0.28838 55 C 6 pz Ryd( 3p) 0.00157 0.48240 56 C 6 dxy Ryd( 3d) 0.00057 2.26502 57 C 6 dxz Ryd( 3d) 0.00057 2.26502 58 C 6 dyz Ryd( 3d) 0.00057 2.26502 59 C 6 dx2y2 Ryd( 3d) 0.00008 1.85421 60 C 6 dz2 Ryd( 3d) 0.00008 1.85421 61 H 7 S Val( 1S) 0.36496 -0.09194 62 H 7 S Ryd( 2S) 0.00025 0.47457 63 H 7 px Ryd( 2p) 0.00009 2.37454 64 H 7 py Ryd( 2p) 0.00006 2.35333 65 H 7 pz Ryd( 2p) 0.00009 2.37454 66 H 8 S Val( 1S) 0.36496 -0.09194 67 H 8 S Ryd( 2S) 0.00025 0.47457 68 H 8 px Ryd( 2p) 0.00009 2.37454 69 H 8 py Ryd( 2p) 0.00009 2.37454 70 H 8 pz Ryd( 2p) 0.00006 2.35333 71 H 9 S Val( 1S) 0.36496 -0.09194 72 H 9 S Ryd( 2S) 0.00025 0.47457 73 H 9 px Ryd( 2p) 0.00006 2.35333 74 H 9 py Ryd( 2p) 0.00009 2.37454 75 H 9 pz Ryd( 2p) 0.00009 2.37454 76 C 10 S Cor( 1S) 0.99973 -10.29168 77 C 10 S Val( 2S) 0.55759 -0.47641 78 C 10 S Ryd( 3S) 0.00066 1.10831 79 C 10 S Ryd( 4S) 0.00001 4.13168 80 C 10 px Val( 2p) 0.55905 -0.28838 81 C 10 px Ryd( 3p) 0.00157 0.48240 82 C 10 py Val( 2p) 0.55905 -0.28838 83 C 10 py Ryd( 3p) 0.00157 0.48240 84 C 10 pz Val( 2p) 0.55905 -0.28838 85 C 10 pz Ryd( 3p) 0.00157 0.48240 86 C 10 dxy Ryd( 3d) 0.00057 2.26502 87 C 10 dxz Ryd( 3d) 0.00057 2.26502 88 C 10 dyz Ryd( 3d) 0.00057 2.26502 89 C 10 dx2y2 Ryd( 3d) 0.00008 1.85421 90 C 10 dz2 Ryd( 3d) 0.00008 1.85421 91 H 11 S Val( 1S) 0.36496 -0.09194 92 H 11 S Ryd( 2S) 0.00025 0.47457 93 H 11 px Ryd( 2p) 0.00006 2.35333 94 H 11 py Ryd( 2p) 0.00009 2.37454 95 H 11 pz Ryd( 2p) 0.00009 2.37454 96 H 12 S Val( 1S) 0.36496 -0.09194 97 H 12 S Ryd( 2S) 0.00025 0.47457 98 H 12 px Ryd( 2p) 0.00009 2.37454 99 H 12 py Ryd( 2p) 0.00006 2.35333 100 H 12 pz Ryd( 2p) 0.00009 2.37454 101 H 13 S Val( 1S) 0.36496 -0.09194 102 H 13 S Ryd( 2S) 0.00025 0.47457 103 H 13 px Ryd( 2p) 0.00009 2.37454 104 H 13 py Ryd( 2p) 0.00009 2.37454 105 H 13 pz Ryd( 2p) 0.00006 2.35333 106 C 14 S Cor( 1S) 0.99973 -10.29168 107 C 14 S Val( 2S) 0.55759 -0.47641 108 C 14 S Ryd( 3S) 0.00066 1.10831 109 C 14 S Ryd( 4S) 0.00001 4.13168 110 C 14 px Val( 2p) 0.55905 -0.28838 111 C 14 px Ryd( 3p) 0.00157 0.48240 112 C 14 py Val( 2p) 0.55905 -0.28838 113 C 14 py Ryd( 3p) 0.00157 0.48240 114 C 14 pz Val( 2p) 0.55905 -0.28838 115 C 14 pz Ryd( 3p) 0.00157 0.48240 116 C 14 dxy Ryd( 3d) 0.00057 2.26502 117 C 14 dxz Ryd( 3d) 0.00057 2.26502 118 C 14 dyz Ryd( 3d) 0.00057 2.26502 119 C 14 dx2y2 Ryd( 3d) 0.00008 1.85421 120 C 14 dz2 Ryd( 3d) 0.00008 1.85421 121 H 15 S Val( 1S) 0.36496 -0.09194 122 H 15 S Ryd( 2S) 0.00025 0.47457 123 H 15 px Ryd( 2p) 0.00009 2.37454 124 H 15 py Ryd( 2p) 0.00009 2.37454 125 H 15 pz Ryd( 2p) 0.00006 2.35333 126 H 16 S Val( 1S) 0.36496 -0.09194 127 H 16 S Ryd( 2S) 0.00025 0.47457 128 H 16 px Ryd( 2p) 0.00006 2.35333 129 H 16 py Ryd( 2p) 0.00009 2.37454 130 H 16 pz Ryd( 2p) 0.00009 2.37454 131 H 17 S Val( 1S) 0.36496 -0.09194 132 H 17 S Ryd( 2S) 0.00025 0.47457 133 H 17 px Ryd( 2p) 0.00009 2.37454 134 H 17 py Ryd( 2p) 0.00006 2.35333 135 H 17 pz Ryd( 2p) 0.00009 2.37454 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.14758 0.99975 2.64488 0.00295 3.64758 C 2 -0.24173 0.99973 2.23475 0.00725 3.24173 H 3 0.13454 0.00000 0.36496 0.00050 0.36546 H 4 0.13454 0.00000 0.36496 0.00050 0.36546 H 5 0.13454 0.00000 0.36496 0.00050 0.36546 C 6 -0.24173 0.99973 2.23475 0.00725 3.24173 H 7 0.13454 0.00000 0.36496 0.00050 0.36546 H 8 0.13454 0.00000 0.36496 0.00050 0.36546 H 9 0.13454 0.00000 0.36496 0.00050 0.36546 C 10 -0.24173 0.99973 2.23475 0.00725 3.24173 H 11 0.13454 0.00000 0.36496 0.00050 0.36546 H 12 0.13454 0.00000 0.36496 0.00050 0.36546 H 13 0.13454 0.00000 0.36496 0.00050 0.36546 C 14 -0.24173 0.99973 2.23475 0.00725 3.24173 H 15 0.13454 0.00000 0.36496 0.00050 0.36546 H 16 0.13454 0.00000 0.36496 0.00050 0.36546 H 17 0.13454 0.00000 0.36496 0.00050 0.36546 ======================================================================= * Total * 0.50000 4.99868 15.96336 0.03796 21.00000 Natural Population -------------------------------------------------------- Core 4.99868 ( 99.9736% of 5) Valence 15.96336 ( 99.7710% of 16) Natural Minimal Basis 20.96204 ( 99.8192% of 21) Natural Rydberg Basis 0.03796 ( 0.1808% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.63)2p( 2.02) C 2 [core]2S( 0.56)2p( 1.68) H 3 1S( 0.36) H 4 1S( 0.36) H 5 1S( 0.36) C 6 [core]2S( 0.56)2p( 1.68) H 7 1S( 0.36) H 8 1S( 0.36) H 9 1S( 0.36) C 10 [core]2S( 0.56)2p( 1.68) H 11 1S( 0.36) H 12 1S( 0.36) H 13 1S( 0.36) C 14 [core]2S( 0.56)2p( 1.68) H 15 1S( 0.36) H 16 1S( 0.36) H 17 1S( 0.36) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.91481 0.08519 5 16 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.99867 ( 99.973% of 5) Valence Lewis 15.91613 ( 99.476% of 16) ================== ============================ Total Lewis 20.91481 ( 99.594% of 21) ----------------------------------------------------- Valence non-Lewis 0.06359 ( 0.303% of 21) Rydberg non-Lewis 0.02160 ( 0.103% of 21) ================== ============================ Total non-Lewis 0.08519 ( 0.406% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99226) BD ( 1) N 1 - C 2 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 2 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 2. (0.99226) BD ( 1) N 1 - C 6 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 6 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.5129 -0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 0.0234 0.0000 0.0000 3. (0.99226) BD ( 1) N 1 - C 10 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 10 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.5129 -0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 0.0234 0.0000 0.0000 4. (0.99226) BD ( 1) N 1 - C 14 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 14 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 5. (0.99559) BD ( 1) C 2 - H 3 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 6. (0.99559) BD ( 1) C 2 - H 4 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 7. (0.99559) BD ( 1) C 2 - H 5 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 8. (0.99559) BD ( 1) C 6 - H 7 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 9. (0.99559) BD ( 1) C 6 - H 8 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 10. (0.99559) BD ( 1) C 6 - H 9 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 11. (0.99559) BD ( 1) C 10 - H 11 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 12. (0.99559) BD ( 1) C 10 - H 12 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 13. (0.99559) BD ( 1) C 10 - H 13 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 14. (0.99559) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 15. (0.99559) BD ( 1) C 14 - H 16 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 16. (0.99559) BD ( 1) C 14 - H 17 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 17. (0.99975) 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 6 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 10 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 14 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( 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 23. (0.00035) 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 0.0000 1.0000 24. (0.00031) RY*( 3) N 1 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.00029) RY*( 4) N 1 s( 0.00%)p 1.00( 5.67%)d16.63( 94.33%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 26. (0.00029) RY*( 5) N 1 s( 0.00%)p 1.00( 5.67%)d16.63( 94.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2373 0.9712 0.0000 0.0000 0.0000 0.0000 27. (0.00029) RY*( 6) N 1 s( 0.00%)p 1.00( 5.67%)d16.63( 94.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2373 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 0.0000 28. (0.00011) RY*( 7) N 1 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.2373 0.0000 0.0000 0.0000 0.0000 29. (0.00011) RY*( 8) N 1 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2373 0.0000 0.0000 30. (0.00011) RY*( 9) N 1 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.2373 0.0000 0.0000 0.0000 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00152) RY*( 1) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1956 -0.0030 33. (0.00152) RY*( 2) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1956 34. (0.00072) RY*( 3) C 2 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 35. (0.00013) RY*( 4) C 2 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 36. (0.00000) RY*( 5) C 2 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 37. (0.00001) RY*( 6) C 2 s( 1.33%)p 3.34( 4.44%)d70.79( 94.23%) 38. (0.00001) RY*( 7) C 2 s( 1.35%)p 3.28( 4.43%)d69.76( 94.22%) 39. (0.00001) RY*( 8) C 2 s( 1.46%)p 2.96( 4.33%)d64.35( 94.21%) 40. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 41. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 42. (0.00025) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 0.0294 0.0294 43. (0.00002) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00003) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 46. (0.00025) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0202 0.0294 47. (0.00002) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 50. (0.00025) RY*( 1) H 5 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0202 51. (0.00003) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00002) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 5 s( 0.26%)p99.99( 99.74%) 54. (0.00152) RY*( 1) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1956 0.0030 55. (0.00152) RY*( 2) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1956 56. (0.00072) RY*( 3) C 6 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 57. (0.00013) RY*( 4) C 6 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 58. (0.00000) RY*( 5) C 6 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 59. (0.00001) RY*( 6) C 6 s( 1.33%)p 3.34( 4.44%)d70.79( 94.23%) 60. (0.00001) RY*( 7) C 6 s( 1.35%)p 3.28( 4.43%)d69.76( 94.22%) 61. (0.00001) RY*( 8) C 6 s( 1.46%)p 2.96( 4.33%)d64.35( 94.21%) 62. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 63. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 64. (0.00025) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0202 0.0294 65. (0.00002) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00003) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00025) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0202 69. (0.00003) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00002) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00025) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 -0.0294 0.0294 73. (0.00002) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00003) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00152) RY*( 1) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1956 -0.0030 77. (0.00152) RY*( 2) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1956 78. (0.00072) RY*( 3) C 10 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 79. (0.00013) RY*( 4) C 10 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 80. (0.00000) RY*( 5) C 10 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 81. (0.00001) RY*( 6) C 10 s( 1.33%)p 3.34( 4.44%)d70.79( 94.23%) 82. (0.00001) RY*( 7) C 10 s( 1.35%)p 3.28( 4.43%)d69.76( 94.22%) 83. (0.00001) RY*( 8) C 10 s( 1.46%)p 2.96( 4.33%)d64.35( 94.21%) 84. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 85. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 86. (0.00025) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 0.0294 -0.0294 87. (0.00002) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00003) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 90. (0.00025) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0202 -0.0294 91. (0.00002) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00003) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 94. (0.00025) RY*( 1) H 13 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0202 95. (0.00003) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00002) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.26%)p99.99( 99.74%) 98. (0.00152) RY*( 1) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1956 0.0030 99. (0.00152) RY*( 2) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1956 100. (0.00072) RY*( 3) C 14 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 101. (0.00013) RY*( 4) C 14 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 102. (0.00000) RY*( 5) C 14 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 103. (0.00001) RY*( 6) C 14 s( 1.33%)p 3.34( 4.44%)d70.79( 94.23%) 104. (0.00001) RY*( 7) C 14 s( 1.35%)p 3.28( 4.43%)d69.76( 94.22%) 105. (0.00001) RY*( 8) C 14 s( 1.46%)p 2.96( 4.33%)d64.35( 94.21%) 106. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 107. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 108. (0.00025) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0202 109. (0.00003) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00002) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 112. (0.00025) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 -0.0294 -0.0294 113. (0.00002) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00003) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 116. (0.00025) RY*( 1) H 17 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0202 -0.0294 117. (0.00002) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00003) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.26%)p99.99( 99.74%) 120. (0.00902) BD*( 1) N 1 - C 2 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 2 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.5129 0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 -0.0234 0.0000 0.0000 121. (0.00902) BD*( 1) N 1 - C 6 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 6 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 122. (0.00902) BD*( 1) N 1 - C 10 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 10 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 123. (0.00902) BD*( 1) N 1 - C 14 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 14 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.5129 0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 -0.0234 0.0000 0.0000 124. (0.00229) BD*( 1) C 2 - H 3 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 125. (0.00229) BD*( 1) C 2 - H 4 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 126. (0.00229) BD*( 1) C 2 - H 5 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 127. (0.00229) BD*( 1) C 6 - H 7 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 128. (0.00229) BD*( 1) C 6 - H 8 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 129. (0.00229) BD*( 1) C 6 - H 9 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 130. (0.00229) BD*( 1) C 10 - H 11 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 131. (0.00229) BD*( 1) C 10 - H 12 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 132. (0.00229) BD*( 1) C 10 - H 13 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 133. (0.00229) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 134. (0.00229) BD*( 1) C 14 - H 16 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 135. (0.00229) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 55. RY*( 2) C 6 0.64 1.60 0.040 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 0.47 1.60 0.035 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 0.49 1.60 0.035 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 6 0.33 0.97 0.023 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 10 0.33 0.97 0.023 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 14 0.33 0.97 0.023 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 0.54 1.18 0.032 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 10 - H 12 0.54 1.18 0.032 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 0.54 1.18 0.032 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 0.64 1.60 0.040 2. BD ( 1) N 1 - C 6 / 76. RY*( 1) C 10 0.49 1.60 0.035 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 0.47 1.60 0.035 2. BD ( 1) N 1 - C 6 /120. BD*( 1) N 1 - C 2 0.33 0.97 0.023 2. BD ( 1) N 1 - C 6 /122. BD*( 1) N 1 - C 10 0.33 0.97 0.023 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 14 0.33 0.97 0.023 2. BD ( 1) N 1 - C 6 /126. BD*( 1) C 2 - H 5 0.54 1.18 0.032 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 0.54 1.18 0.032 2. BD ( 1) N 1 - C 6 /135. BD*( 1) C 14 - H 17 0.54 1.18 0.032 3. BD ( 1) N 1 - C 10 / 32. RY*( 1) C 2 0.47 1.60 0.035 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 0.49 1.60 0.035 3. BD ( 1) N 1 - C 10 / 99. RY*( 2) C 14 0.64 1.60 0.040 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 0.33 0.97 0.023 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 0.33 0.97 0.023 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 0.33 0.97 0.023 3. BD ( 1) N 1 - C 10 /125. BD*( 1) C 2 - H 4 0.54 1.18 0.032 3. BD ( 1) N 1 - C 10 /129. BD*( 1) C 6 - H 9 0.54 1.18 0.032 3. BD ( 1) N 1 - C 10 /133. BD*( 1) C 14 - H 15 0.54 1.18 0.032 4. BD ( 1) N 1 - C 14 / 32. RY*( 1) C 2 0.49 1.60 0.035 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 0.47 1.60 0.035 4. BD ( 1) N 1 - C 14 / 77. RY*( 2) C 10 0.64 1.60 0.040 4. BD ( 1) N 1 - C 14 /120. BD*( 1) N 1 - C 2 0.33 0.97 0.023 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 6 0.33 0.97 0.023 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 10 0.33 0.97 0.023 4. BD ( 1) N 1 - C 14 /124. BD*( 1) C 2 - H 3 0.54 1.18 0.032 4. BD ( 1) N 1 - C 14 /127. BD*( 1) C 6 - H 7 0.54 1.18 0.032 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 0.54 1.18 0.032 5. BD ( 1) C 2 - H 3 /123. BD*( 1) N 1 - C 14 1.31 0.77 0.040 6. BD ( 1) C 2 - H 4 /122. BD*( 1) N 1 - C 10 1.31 0.77 0.040 7. BD ( 1) C 2 - H 5 /121. BD*( 1) N 1 - C 6 1.31 0.77 0.040 8. BD ( 1) C 6 - H 7 /123. BD*( 1) N 1 - C 14 1.31 0.77 0.040 9. BD ( 1) C 6 - H 8 /120. BD*( 1) N 1 - C 2 1.31 0.77 0.040 10. BD ( 1) C 6 - H 9 /122. BD*( 1) N 1 - C 10 1.31 0.77 0.040 11. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 1.31 0.77 0.040 12. BD ( 1) C 10 - H 12 /120. BD*( 1) N 1 - C 2 1.31 0.77 0.040 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 1.31 0.77 0.040 14. BD ( 1) C 14 - H 15 /122. BD*( 1) N 1 - C 10 1.31 0.77 0.040 15. BD ( 1) C 14 - H 16 /120. BD*( 1) N 1 - C 2 1.31 0.77 0.040 16. BD ( 1) C 14 - H 17 /121. BD*( 1) N 1 - C 6 1.31 0.77 0.040 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.39 15.39 0.097 17. CR ( 1) N 1 / 56. RY*( 3) C 6 0.39 15.39 0.097 17. CR ( 1) N 1 / 78. RY*( 3) C 10 0.39 15.39 0.097 17. CR ( 1) N 1 /100. RY*( 3) C 14 0.39 15.39 0.097 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.27 10.76 0.067 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.27 10.76 0.067 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.27 10.76 0.067 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.27 10.76 0.067 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.27 10.76 0.067 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.27 10.76 0.067 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.27 10.76 0.067 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.27 10.76 0.067 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.27 10.76 0.067 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.27 10.76 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.27 10.76 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.27 10.76 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 0.99226 -0.90690 55(v),128(v),131(v),134(v) 98(v),76(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 6 0.99226 -0.90690 33(v),126(v),130(v),135(v) 76(v),98(v),120(g),122(g) 123(g) 3. BD ( 1) N 1 - C 10 0.99226 -0.90690 99(v),125(v),129(v),133(v) 54(v),32(v),120(g),121(g) 123(g) 4. BD ( 1) N 1 - C 14 0.99226 -0.90690 77(v),124(v),127(v),132(v) 32(v),54(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 3 0.99559 -0.71140 123(v) 6. BD ( 1) C 2 - H 4 0.99559 -0.71140 122(v) 7. BD ( 1) C 2 - H 5 0.99559 -0.71140 121(v) 8. BD ( 1) C 6 - H 7 0.99559 -0.71140 123(v) 9. BD ( 1) C 6 - H 8 0.99559 -0.71140 120(v) 10. BD ( 1) C 6 - H 9 0.99559 -0.71140 122(v) 11. BD ( 1) C 10 - H 11 0.99559 -0.71140 121(v) 12. BD ( 1) C 10 - H 12 0.99559 -0.71140 120(v) 13. BD ( 1) C 10 - H 13 0.99559 -0.71140 123(v) 14. BD ( 1) C 14 - H 15 0.99559 -0.71140 122(v) 15. BD ( 1) C 14 - H 16 0.99559 -0.71140 120(v) 16. BD ( 1) C 14 - H 17 0.99559 -0.71140 121(v) 17. CR ( 1) N 1 0.99975 -14.47987 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 0.99973 -10.29154 42(v),46(v),50(v) 19. CR ( 1) C 6 0.99973 -10.29154 64(v),68(v),72(v) 20. CR ( 1) C 10 0.99973 -10.29154 86(v),90(v),94(v) 21. CR ( 1) C 14 0.99973 -10.29154 108(v),112(v),116(v) 22. RY*( 1) N 1 0.00035 1.71277 23. RY*( 2) N 1 0.00035 1.71277 24. RY*( 3) N 1 0.00031 1.57223 25. RY*( 4) N 1 0.00029 2.12496 26. RY*( 5) N 1 0.00029 2.12496 27. RY*( 6) N 1 0.00029 2.12496 28. RY*( 7) N 1 0.00011 0.78921 29. RY*( 8) N 1 0.00011 0.78921 30. RY*( 9) N 1 0.00011 0.78921 31. RY*( 10) N 1 0.00000 3.84434 32. RY*( 1) C 2 0.00152 0.69105 33. RY*( 2) C 2 0.00152 0.69105 34. RY*( 3) C 2 0.00072 0.91436 35. RY*( 4) C 2 0.00013 0.83219 36. RY*( 5) C 2 0.00000 3.92952 37. RY*( 6) C 2 0.00001 2.14744 38. RY*( 7) C 2 0.00001 2.14690 39. RY*( 8) C 2 0.00001 2.14319 40. RY*( 9) C 2 0.00001 1.83150 41. RY*( 10) C 2 0.00001 1.83150 42. RY*( 1) H 3 0.00025 0.46986 43. RY*( 2) H 3 0.00002 2.15979 44. RY*( 3) H 3 0.00003 2.17027 45. RY*( 4) H 3 0.00000 2.77204 46. RY*( 1) H 4 0.00025 0.46986 47. RY*( 2) H 4 0.00002 2.15979 48. RY*( 3) H 4 0.00003 2.17027 49. RY*( 4) H 4 0.00000 2.77204 50. RY*( 1) H 5 0.00025 0.46986 51. RY*( 2) H 5 0.00003 2.17027 52. RY*( 3) H 5 0.00002 2.15979 53. RY*( 4) H 5 0.00000 2.77204 54. RY*( 1) C 6 0.00152 0.69105 55. RY*( 2) C 6 0.00152 0.69105 56. RY*( 3) C 6 0.00072 0.91436 57. RY*( 4) C 6 0.00013 0.83219 58. RY*( 5) C 6 0.00000 3.92952 59. RY*( 6) C 6 0.00001 2.14744 60. RY*( 7) C 6 0.00001 2.14690 61. RY*( 8) C 6 0.00001 2.14319 62. RY*( 9) C 6 0.00001 1.83150 63. RY*( 10) C 6 0.00001 1.83150 64. RY*( 1) H 7 0.00025 0.46986 65. RY*( 2) H 7 0.00002 2.15979 66. RY*( 3) H 7 0.00003 2.17027 67. RY*( 4) H 7 0.00000 2.77204 68. RY*( 1) H 8 0.00025 0.46986 69. RY*( 2) H 8 0.00003 2.17027 70. RY*( 3) H 8 0.00002 2.15979 71. RY*( 4) H 8 0.00000 2.77204 72. RY*( 1) H 9 0.00025 0.46986 73. RY*( 2) H 9 0.00002 2.15979 74. RY*( 3) H 9 0.00003 2.17027 75. RY*( 4) H 9 0.00000 2.77204 76. RY*( 1) C 10 0.00152 0.69105 77. RY*( 2) C 10 0.00152 0.69105 78. RY*( 3) C 10 0.00072 0.91436 79. RY*( 4) C 10 0.00013 0.83219 80. RY*( 5) C 10 0.00000 3.92952 81. RY*( 6) C 10 0.00001 2.14744 82. RY*( 7) C 10 0.00001 2.14690 83. RY*( 8) C 10 0.00001 2.14319 84. RY*( 9) C 10 0.00001 1.83150 85. RY*( 10) C 10 0.00001 1.83150 86. RY*( 1) H 11 0.00025 0.46986 87. RY*( 2) H 11 0.00002 2.15979 88. RY*( 3) H 11 0.00003 2.17027 89. RY*( 4) H 11 0.00000 2.77204 90. RY*( 1) H 12 0.00025 0.46986 91. RY*( 2) H 12 0.00002 2.15979 92. RY*( 3) H 12 0.00003 2.17027 93. RY*( 4) H 12 0.00000 2.77204 94. RY*( 1) H 13 0.00025 0.46986 95. RY*( 2) H 13 0.00003 2.17027 96. RY*( 3) H 13 0.00002 2.15979 97. RY*( 4) H 13 0.00000 2.77204 98. RY*( 1) C 14 0.00152 0.69105 99. RY*( 2) C 14 0.00152 0.69105 100. RY*( 3) C 14 0.00072 0.91436 101. RY*( 4) C 14 0.00013 0.83219 102. RY*( 5) C 14 0.00000 3.92952 103. RY*( 6) C 14 0.00001 2.14744 104. RY*( 7) C 14 0.00001 2.14690 105. RY*( 8) C 14 0.00001 2.14319 106. RY*( 9) C 14 0.00001 1.83150 107. RY*( 10) C 14 0.00001 1.83150 108. RY*( 1) H 15 0.00025 0.46986 109. RY*( 2) H 15 0.00003 2.17027 110. RY*( 3) H 15 0.00002 2.15979 111. RY*( 4) H 15 0.00000 2.77204 112. RY*( 1) H 16 0.00025 0.46986 113. RY*( 2) H 16 0.00002 2.15979 114. RY*( 3) H 16 0.00003 2.17027 115. RY*( 4) H 16 0.00000 2.77204 116. RY*( 1) H 17 0.00025 0.46986 117. RY*( 2) H 17 0.00002 2.15979 118. RY*( 3) H 17 0.00003 2.17027 119. RY*( 4) H 17 0.00000 2.77204 120. BD*( 1) N 1 - C 2 0.00902 0.06155 121. BD*( 1) N 1 - C 6 0.00902 0.06155 122. BD*( 1) N 1 - C 10 0.00902 0.06155 123. BD*( 1) N 1 - C 14 0.00902 0.06155 124. BD*( 1) C 2 - H 3 0.00229 0.27776 125. BD*( 1) C 2 - H 4 0.00229 0.27776 126. BD*( 1) C 2 - H 5 0.00229 0.27776 127. BD*( 1) C 6 - H 7 0.00229 0.27776 128. BD*( 1) C 6 - H 8 0.00229 0.27776 129. BD*( 1) C 6 - H 9 0.00229 0.27776 130. BD*( 1) C 10 - H 11 0.00229 0.27776 131. BD*( 1) C 10 - H 12 0.00229 0.27776 132. BD*( 1) C 10 - H 13 0.00229 0.27776 133. BD*( 1) C 14 - H 15 0.00229 0.27776 134. BD*( 1) C 14 - H 16 0.00229 0.27776 135. BD*( 1) C 14 - H 17 0.00229 0.27776 ------------------------------- Total Lewis 20.91481 ( 99.5943%) Valence non-Lewis 0.06359 ( 0.3028%) Rydberg non-Lewis 0.02160 ( 0.1029%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 0.50000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0014 -0.0012 -0.0012 34.9548 34.9548 34.9548 Low frequencies --- 217.5087 316.5877 316.5877 Diagonal vibrational polarizability: 1.3864675 1.3864675 1.3864675 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 -- 217.5087 316.5089 316.5089 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0281 0.0610 0.0610 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 0.00 0.02 -0.02 0.02 0.00 -0.02 3 1 0.00 -0.20 0.20 0.00 -0.18 0.18 0.03 0.21 -0.21 4 1 0.20 0.00 -0.20 0.21 0.03 -0.22 -0.18 0.00 0.18 5 1 -0.20 0.20 0.00 -0.21 0.22 -0.03 0.21 -0.21 -0.03 6 6 0.00 0.00 0.00 0.00 0.02 0.02 0.02 0.00 0.02 7 1 -0.20 0.00 -0.20 0.21 0.03 0.22 -0.18 0.00 -0.18 8 1 0.20 -0.20 0.00 -0.21 0.22 0.03 0.21 -0.21 0.03 9 1 0.00 0.20 0.20 0.00 -0.18 -0.18 0.03 0.21 0.21 10 6 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.00 0.02 11 1 0.00 -0.20 -0.20 0.00 0.18 0.18 -0.03 0.21 0.22 12 1 -0.20 0.00 0.20 0.21 -0.03 -0.21 0.18 0.00 -0.18 13 1 0.20 0.20 0.00 -0.21 -0.21 -0.03 -0.22 -0.21 0.03 14 6 0.00 0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 -0.02 15 1 -0.20 -0.20 0.00 -0.21 -0.21 0.03 -0.22 -0.21 -0.03 16 1 0.00 0.20 -0.20 0.00 0.18 -0.18 -0.03 0.21 -0.22 17 1 0.20 0.00 0.20 0.21 -0.03 0.22 0.18 0.00 0.18 4 5 6 T1 E E Frequencies -- 316.5089 363.4588 363.4588 Red. masses -- 1.0333 2.3580 2.3580 Frc consts -- 0.0610 0.1835 0.1835 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 0.02 0.00 -0.02 -0.11 0.13 0.14 -0.09 -0.06 3 1 -0.03 0.22 -0.21 -0.04 -0.17 0.17 0.29 -0.01 0.03 4 1 -0.22 0.03 0.21 -0.11 -0.24 0.10 0.13 -0.18 -0.14 5 1 0.18 -0.18 0.00 0.07 -0.06 0.27 0.15 -0.16 -0.12 6 6 0.02 -0.02 0.00 0.02 0.11 0.13 -0.14 0.09 -0.06 7 1 0.21 -0.03 0.21 0.11 0.24 0.10 -0.13 0.18 -0.14 8 1 -0.18 0.18 0.00 -0.07 0.06 0.27 -0.15 0.16 -0.12 9 1 0.03 -0.21 -0.21 0.04 0.17 0.17 -0.29 0.01 0.03 10 6 -0.02 -0.02 0.00 0.02 -0.11 -0.13 -0.14 -0.09 0.06 11 1 -0.03 -0.22 -0.21 0.04 -0.17 -0.17 -0.29 -0.01 -0.03 12 1 -0.22 -0.03 0.21 0.11 -0.24 -0.10 -0.13 -0.18 0.14 13 1 0.18 0.18 0.00 -0.07 -0.06 -0.27 -0.15 -0.16 0.12 14 6 0.02 0.02 0.00 -0.02 0.11 -0.13 0.14 0.09 0.06 15 1 -0.18 -0.18 0.00 0.07 0.06 -0.27 0.15 0.16 0.12 16 1 0.03 0.22 -0.21 -0.04 0.17 -0.17 0.29 0.01 -0.03 17 1 0.22 0.03 0.21 -0.11 0.24 -0.10 0.13 0.18 0.14 7 8 9 T2 T2 T2 Frequencies -- 457.7351 457.7351 457.7351 Red. masses -- 2.3735 2.3735 2.3735 Frc consts -- 0.2930 0.2930 0.2930 IR Inten -- 0.2630 0.2630 0.2630 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.04 0.14 -0.10 0.11 0.03 0.11 0.09 0.03 2 6 0.08 0.10 -0.06 0.11 -0.07 0.00 0.08 0.09 0.15 3 1 0.15 0.21 -0.09 0.33 0.01 0.14 0.00 0.04 0.13 4 1 0.20 0.24 -0.04 0.06 -0.26 -0.14 0.03 0.06 0.16 5 1 -0.05 0.00 -0.28 0.17 -0.16 -0.02 0.11 0.14 0.22 6 6 -0.14 -0.11 0.02 0.07 -0.11 -0.01 0.03 0.05 -0.16 7 1 -0.20 -0.14 -0.01 -0.01 -0.33 0.13 -0.06 -0.03 -0.17 8 1 -0.06 -0.01 -0.15 0.17 -0.16 -0.05 0.11 0.14 -0.32 9 1 -0.23 -0.20 0.03 0.26 -0.06 -0.15 -0.09 -0.06 -0.14 10 6 0.14 -0.09 0.01 -0.05 0.04 -0.16 -0.06 -0.12 0.01 11 1 0.26 -0.19 0.03 0.04 -0.05 -0.16 -0.25 -0.07 -0.13 12 1 0.21 -0.12 -0.04 0.05 -0.07 -0.15 0.02 -0.33 0.15 13 1 0.07 0.01 -0.17 -0.13 0.12 -0.32 -0.15 -0.18 -0.02 14 6 -0.07 0.12 -0.04 -0.09 0.08 0.15 -0.11 -0.07 -0.02 15 1 0.05 0.03 -0.26 -0.14 0.12 0.24 -0.15 -0.17 -0.08 16 1 -0.12 0.21 -0.09 -0.03 0.02 0.15 -0.34 0.02 0.12 17 1 -0.20 0.26 -0.02 -0.02 0.00 0.14 -0.07 -0.24 -0.16 10 11 12 A1 T2 T2 Frequencies -- 735.9053 943.2256 943.2256 Red. masses -- 4.0384 2.6878 2.6878 Frc consts -- 1.2885 1.4089 1.4089 IR Inten -- 0.0000 21.4218 21.4218 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.16 0.12 0.13 -0.03 0.19 -0.14 2 6 -0.15 -0.15 -0.15 -0.13 -0.14 -0.14 -0.02 0.04 -0.05 3 1 -0.13 -0.15 -0.15 -0.10 -0.12 -0.13 0.05 -0.05 0.12 4 1 -0.15 -0.13 -0.15 -0.09 -0.03 -0.07 -0.23 -0.29 -0.17 5 1 -0.15 -0.15 -0.13 -0.10 -0.08 -0.05 0.21 0.09 0.22 6 6 0.15 0.15 -0.15 -0.02 -0.03 0.10 -0.13 -0.08 0.09 7 1 0.15 0.13 -0.15 -0.18 -0.13 0.03 -0.13 -0.19 0.21 8 1 0.15 0.15 -0.13 0.14 0.17 -0.25 -0.06 -0.17 0.10 9 1 0.13 0.15 -0.15 -0.20 -0.22 0.09 0.15 0.05 -0.08 10 6 0.15 -0.15 0.15 -0.03 0.10 -0.04 0.14 -0.10 0.12 11 1 0.13 -0.15 0.15 -0.19 0.09 -0.22 -0.09 0.00 -0.03 12 1 0.15 -0.13 0.15 0.14 -0.24 0.15 0.14 -0.17 0.19 13 1 0.15 -0.15 0.13 -0.19 0.05 -0.14 0.06 -0.15 0.08 14 6 -0.15 0.15 0.15 0.08 -0.01 0.00 0.03 0.01 -0.07 15 1 -0.15 0.15 0.13 0.06 -0.20 -0.17 -0.20 0.11 0.24 16 1 -0.13 0.15 0.15 -0.28 0.19 0.18 0.01 -0.10 0.06 17 1 -0.15 0.13 0.15 0.04 -0.15 -0.19 0.24 -0.27 -0.15 13 14 15 T2 T1 T1 Frequencies -- 943.2256 1080.3790 1080.3790 Red. masses -- 2.6878 1.1939 1.1939 Frc consts -- 1.4089 0.8211 0.8211 IR Inten -- 21.4218 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.17 -0.08 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.07 0.00 -0.02 0.04 -0.05 0.00 0.05 0.00 -0.05 3 1 -0.28 -0.21 -0.17 -0.22 -0.10 -0.21 -0.24 -0.22 -0.12 4 1 0.00 0.10 0.16 0.11 0.23 0.21 -0.10 0.01 0.12 5 1 0.08 0.21 0.20 -0.11 0.10 -0.01 0.11 0.22 0.23 6 6 -0.06 -0.12 0.06 -0.05 0.05 0.00 0.04 0.00 0.05 7 1 0.10 0.21 -0.12 -0.11 -0.23 0.22 -0.11 -0.01 -0.10 8 1 -0.19 -0.06 0.14 0.10 -0.12 0.01 0.11 0.21 -0.23 9 1 -0.18 -0.10 0.21 0.24 0.12 -0.22 -0.22 -0.21 0.10 10 6 0.00 0.02 -0.08 0.05 0.05 0.00 -0.04 0.00 0.05 11 1 -0.23 0.23 -0.11 -0.24 0.12 -0.22 0.22 -0.21 0.10 12 1 -0.15 0.08 0.01 0.11 -0.23 0.22 0.11 -0.01 -0.10 13 1 0.14 -0.19 0.26 -0.10 -0.12 0.01 -0.11 0.21 -0.23 14 6 -0.12 0.15 0.13 -0.04 -0.05 0.00 -0.05 0.00 -0.05 15 1 -0.13 0.08 0.08 0.11 0.10 -0.01 -0.11 0.22 0.23 16 1 -0.12 0.12 0.15 0.22 -0.10 -0.21 0.24 -0.22 -0.12 17 1 -0.05 -0.02 0.03 -0.11 0.23 0.21 0.10 0.01 0.12 16 17 18 T1 E E Frequencies -- 1080.3790 1187.8159 1187.8159 Red. masses -- 1.1939 1.3018 1.3018 Frc consts -- 0.8211 1.0822 1.0822 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 -0.05 0.05 -0.07 0.04 0.03 -0.01 -0.05 0.06 3 1 0.00 0.11 -0.11 0.24 0.18 0.21 0.03 0.13 -0.09 4 1 0.22 0.23 0.11 -0.03 -0.15 -0.21 0.22 0.20 0.09 5 1 -0.22 -0.11 -0.23 0.03 -0.18 -0.10 -0.22 -0.14 -0.23 6 6 0.00 -0.05 -0.05 0.07 -0.04 0.03 0.01 0.05 0.06 7 1 0.22 0.23 -0.11 0.03 0.15 -0.21 -0.22 -0.20 0.09 8 1 -0.22 -0.11 0.23 -0.03 0.18 -0.10 0.22 0.14 -0.23 9 1 0.00 0.11 0.11 -0.24 -0.18 0.21 -0.03 -0.13 -0.09 10 6 0.00 0.05 0.05 0.07 0.04 -0.03 0.01 -0.05 -0.06 11 1 0.00 -0.11 -0.11 -0.24 0.18 -0.21 -0.03 0.13 0.09 12 1 0.22 -0.23 0.11 0.03 -0.15 0.21 -0.22 0.20 -0.09 13 1 -0.22 0.11 -0.23 -0.03 -0.18 0.10 0.22 -0.14 0.23 14 6 0.00 0.05 -0.05 -0.07 -0.04 -0.03 -0.01 0.05 -0.06 15 1 -0.22 0.11 0.23 0.03 0.18 0.10 -0.22 0.14 0.23 16 1 0.00 -0.11 0.11 0.24 -0.18 -0.21 0.03 -0.13 0.09 17 1 0.22 -0.23 -0.11 -0.03 0.15 0.21 0.22 -0.20 -0.09 19 20 21 T2 T2 T2 Frequencies -- 1305.7394 1305.7394 1305.7394 Red. masses -- 2.0704 2.0704 2.0704 Frc consts -- 2.0798 2.0798 2.0798 IR Inten -- 1.0704 1.0704 1.0704 Atom AN X Y Z X Y Z X Y Z 1 7 0.20 -0.06 -0.08 -0.01 0.16 -0.16 0.10 0.14 0.14 2 6 -0.09 0.03 0.04 0.00 -0.08 0.07 -0.03 -0.05 -0.05 3 1 0.24 0.22 0.20 -0.01 0.19 -0.21 0.02 -0.02 -0.02 4 1 0.09 -0.10 -0.27 0.28 0.21 0.09 0.00 0.08 0.05 5 1 0.06 -0.28 -0.12 -0.28 -0.06 -0.20 0.00 0.05 0.07 6 6 -0.08 0.04 0.03 0.02 -0.06 0.06 -0.04 -0.06 -0.07 7 1 -0.07 -0.14 0.22 -0.03 0.12 -0.18 0.28 0.15 0.03 8 1 0.19 -0.15 -0.04 -0.04 0.18 -0.12 -0.22 -0.17 0.21 9 1 0.20 0.06 -0.24 -0.10 -0.11 0.12 0.10 0.26 0.10 10 6 -0.09 0.02 0.05 -0.01 -0.06 0.06 -0.04 -0.07 -0.06 11 1 0.21 -0.25 0.07 0.08 -0.10 0.10 0.10 0.10 0.26 12 1 0.19 -0.03 -0.17 0.02 0.12 -0.16 -0.22 0.21 -0.17 13 1 -0.07 0.24 -0.15 0.03 0.16 -0.11 0.28 0.03 0.15 14 6 -0.08 0.01 0.02 0.00 -0.08 0.08 -0.06 -0.06 -0.06 15 1 0.06 0.11 -0.01 0.28 -0.08 -0.21 0.06 0.25 0.13 16 1 0.16 -0.10 -0.12 -0.01 0.21 -0.20 0.18 -0.18 -0.18 17 1 0.03 0.01 0.12 -0.28 0.20 0.07 0.06 0.13 0.25 22 23 24 T2 T2 T2 Frequencies -- 1455.8870 1455.8870 1455.8870 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4266 1.4266 1.4266 IR Inten -- 5.9139 5.9139 5.9139 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.03 -0.03 0.00 -0.03 -0.03 -0.04 0.00 0.00 2 6 0.00 -0.01 0.00 -0.05 -0.04 -0.04 -0.02 -0.03 -0.03 3 1 0.01 0.02 -0.02 0.35 0.17 0.17 0.21 0.10 0.10 4 1 0.02 0.02 0.00 0.17 0.34 0.15 0.10 0.23 0.13 5 1 -0.02 0.00 0.00 0.17 0.15 0.34 0.10 0.13 0.23 6 6 0.04 0.04 -0.04 0.00 0.00 0.01 -0.02 -0.03 0.03 7 1 -0.17 -0.33 0.15 -0.01 0.01 -0.01 0.10 0.24 -0.13 8 1 -0.17 -0.15 0.33 0.03 0.01 -0.03 0.10 0.13 -0.24 9 1 -0.34 -0.17 0.17 0.02 -0.01 -0.03 0.23 0.10 -0.10 10 6 -0.04 0.04 -0.04 0.00 0.01 0.00 -0.02 0.03 -0.03 11 1 0.34 -0.17 0.16 0.00 -0.02 -0.02 0.23 -0.10 0.11 12 1 0.17 -0.33 0.15 0.02 -0.01 0.00 0.10 -0.24 0.13 13 1 0.16 -0.15 0.33 -0.02 0.00 -0.01 0.10 -0.13 0.25 14 6 0.00 -0.01 0.00 0.04 -0.04 -0.04 -0.03 0.03 0.03 15 1 0.01 0.01 0.00 -0.16 0.14 0.32 0.11 -0.14 -0.26 16 1 -0.01 0.02 -0.02 -0.33 0.16 0.16 0.24 -0.11 -0.11 17 1 -0.02 0.02 0.00 -0.16 0.32 0.14 0.11 -0.26 -0.14 25 26 27 T1 T1 T1 Frequencies -- 1489.8350 1489.8350 1489.8350 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3647 1.3647 1.3647 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.00 -0.02 0.00 0.02 0.00 0.02 -0.02 3 1 0.14 0.19 -0.07 -0.14 0.07 -0.19 0.00 -0.25 0.25 4 1 -0.19 -0.14 0.07 0.25 0.00 -0.25 -0.07 0.14 0.19 5 1 -0.26 0.25 0.00 0.19 -0.07 0.14 0.07 -0.19 -0.14 6 6 -0.02 0.02 0.00 -0.02 0.00 -0.02 0.00 0.02 0.02 7 1 0.19 0.14 0.07 0.26 0.00 0.25 -0.07 0.14 -0.19 8 1 0.25 -0.25 0.00 0.19 -0.07 -0.14 0.07 -0.19 0.14 9 1 -0.14 -0.19 -0.07 -0.14 0.07 0.19 0.00 -0.25 -0.25 10 6 0.02 0.02 0.00 0.02 0.00 -0.02 0.00 -0.02 -0.02 11 1 0.14 -0.19 -0.07 0.14 0.07 0.19 0.00 0.25 0.25 12 1 -0.19 0.14 0.07 -0.26 0.00 0.25 -0.07 -0.14 0.19 13 1 -0.25 -0.25 0.00 -0.19 -0.07 -0.14 0.07 0.19 -0.14 14 6 -0.02 -0.02 0.00 0.02 0.00 0.02 0.00 -0.02 0.02 15 1 0.26 0.25 0.00 -0.19 -0.07 0.14 0.07 0.19 0.14 16 1 -0.14 0.19 -0.07 0.14 0.07 -0.19 0.00 0.25 -0.25 17 1 0.19 -0.14 0.07 -0.25 0.00 -0.25 -0.07 -0.14 -0.19 28 29 30 E E A1 Frequencies -- 1504.1730 1504.1730 1509.4034 Red. masses -- 1.0342 1.0342 1.1746 Frc consts -- 1.3787 1.3787 1.5767 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 -0.02 0.01 0.01 0.04 0.04 0.04 3 1 0.01 -0.25 0.25 -0.17 -0.09 -0.06 -0.24 -0.11 -0.11 4 1 -0.07 0.14 0.20 0.25 0.09 -0.17 -0.11 -0.24 -0.11 5 1 0.05 -0.18 -0.15 0.26 -0.19 0.08 -0.11 -0.11 -0.24 6 6 0.00 -0.02 -0.02 0.02 -0.01 0.01 -0.04 -0.04 0.04 7 1 0.07 -0.14 0.20 -0.25 -0.09 -0.17 0.11 0.24 -0.11 8 1 -0.05 0.18 -0.15 -0.26 0.19 0.08 0.11 0.11 -0.24 9 1 -0.01 0.25 0.25 0.17 0.09 -0.06 0.24 0.11 -0.11 10 6 0.00 0.02 0.02 0.02 0.01 -0.01 -0.04 0.04 -0.04 11 1 -0.01 -0.25 -0.25 0.17 -0.09 0.06 0.24 -0.11 0.11 12 1 0.07 0.14 -0.20 -0.25 0.09 0.17 0.11 -0.24 0.11 13 1 -0.05 -0.18 0.15 -0.26 -0.19 -0.08 0.11 -0.11 0.24 14 6 0.00 -0.02 0.02 -0.02 -0.01 -0.01 0.04 -0.04 -0.04 15 1 0.05 0.18 0.15 0.26 0.19 -0.08 -0.11 0.11 0.24 16 1 0.01 0.25 -0.25 -0.17 0.09 0.06 -0.24 0.11 0.11 17 1 -0.07 -0.14 -0.20 0.25 -0.09 0.17 -0.11 0.24 0.11 31 32 33 T2 T2 T2 Frequencies -- 1534.6471 1534.6471 1534.6471 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4678 1.4678 1.4678 IR Inten -- 53.1783 53.1783 53.1783 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.01 -0.05 -0.02 0.05 -0.01 -0.04 -0.02 -0.02 2 6 0.01 0.01 -0.02 -0.01 0.02 -0.01 0.00 0.01 0.01 3 1 0.15 -0.14 0.28 -0.16 -0.28 0.13 -0.06 -0.02 -0.03 4 1 -0.24 0.07 0.31 0.17 0.22 0.03 0.10 0.03 -0.06 5 1 -0.17 -0.04 -0.22 0.25 -0.31 -0.06 0.09 -0.05 0.04 6 6 -0.01 -0.01 -0.01 -0.02 0.01 0.00 -0.01 0.00 -0.02 7 1 0.05 -0.11 0.15 0.20 0.20 0.02 0.23 -0.05 0.27 8 1 -0.01 0.12 -0.12 0.27 -0.29 0.02 0.17 0.02 -0.20 9 1 -0.02 0.15 0.18 -0.18 -0.25 -0.08 -0.14 0.11 0.25 10 6 0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.02 0.00 11 1 0.17 0.08 0.25 0.01 -0.17 -0.16 -0.15 0.25 0.11 12 1 -0.26 -0.03 0.29 0.02 0.11 -0.12 0.17 -0.20 0.02 13 1 -0.20 -0.02 -0.20 -0.04 -0.15 0.11 0.24 0.28 -0.04 14 6 0.00 0.02 -0.01 0.00 0.01 -0.02 -0.02 -0.01 -0.01 15 1 -0.05 -0.17 -0.14 -0.02 -0.16 -0.15 0.31 0.20 -0.11 16 1 0.00 -0.21 0.21 -0.01 -0.21 0.21 -0.23 0.11 0.10 17 1 0.03 0.15 0.17 0.05 0.13 0.17 0.31 -0.12 0.20 34 35 36 T2 T2 T2 Frequencies -- 3088.0109 3088.0109 3088.0109 Red. masses -- 1.0300 1.0300 1.0300 Frc consts -- 5.7872 5.7872 5.7872 IR Inten -- 1.0712 1.0712 1.0712 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 -0.01 -0.01 0.01 0.01 0.01 3 1 -0.17 0.16 0.16 -0.17 0.16 0.16 0.18 -0.17 -0.17 4 1 0.16 -0.17 0.16 0.16 -0.17 0.16 -0.16 0.17 -0.16 5 1 0.16 0.16 -0.17 0.17 0.17 -0.18 -0.16 -0.16 0.17 6 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 7 1 0.17 -0.17 -0.17 -0.16 0.17 0.16 -0.16 0.18 0.16 8 1 0.16 0.16 0.17 -0.16 -0.16 -0.17 -0.16 -0.16 -0.18 9 1 -0.17 0.16 -0.16 0.17 -0.16 0.16 0.18 -0.17 0.17 10 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 11 1 0.17 0.16 -0.16 -0.17 -0.16 0.16 0.17 0.16 -0.16 12 1 -0.17 -0.18 -0.17 0.16 0.17 0.16 -0.16 -0.17 -0.16 13 1 -0.16 0.16 0.17 0.17 -0.17 -0.18 -0.16 0.16 0.17 14 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 15 1 -0.16 0.16 -0.17 -0.16 0.16 -0.17 -0.16 0.16 -0.17 16 1 0.17 0.16 0.16 0.17 0.16 0.16 0.18 0.17 0.17 17 1 -0.17 -0.18 0.17 -0.16 -0.17 0.16 -0.16 -0.17 0.16 37 38 39 A1 T1 T1 Frequencies -- 3095.1932 3189.9477 3189.9477 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8263 6.6474 6.6474 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 -0.03 0.03 0.00 -0.03 0.00 0.03 3 1 0.17 -0.16 -0.16 0.21 -0.20 -0.20 0.21 -0.20 -0.20 4 1 -0.16 0.17 -0.16 0.20 -0.21 0.21 0.00 0.00 0.01 5 1 -0.16 -0.16 0.17 -0.01 0.00 0.00 0.20 0.20 -0.21 6 6 -0.01 -0.01 0.01 0.03 -0.03 0.00 -0.03 0.00 -0.03 7 1 0.16 -0.17 -0.16 -0.19 0.21 0.20 0.00 0.00 -0.01 8 1 0.16 0.16 0.17 0.00 -0.01 0.00 0.20 0.20 0.21 9 1 -0.17 0.16 -0.16 -0.21 0.20 -0.20 0.21 -0.20 0.20 10 6 -0.01 0.01 -0.01 -0.03 -0.03 0.00 0.03 0.00 -0.03 11 1 -0.17 -0.16 0.16 0.21 0.20 -0.20 -0.21 -0.20 0.20 12 1 0.16 0.17 0.16 0.20 0.21 0.21 0.01 0.00 0.00 13 1 0.16 -0.16 -0.17 -0.01 0.00 0.00 -0.20 0.20 0.21 14 6 0.01 -0.01 -0.01 0.03 0.03 0.00 0.03 0.00 0.03 15 1 -0.16 0.16 -0.17 0.00 0.01 0.00 -0.20 0.20 -0.21 16 1 0.17 0.16 0.16 -0.21 -0.20 -0.20 -0.21 -0.20 -0.20 17 1 -0.16 -0.17 0.16 -0.19 -0.21 0.20 0.01 0.00 0.00 40 41 42 T1 E E Frequencies -- 3189.9477 3190.7822 3190.7822 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6474 6.6583 6.6583 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 0.03 -0.03 0.00 0.03 -0.03 0.04 -0.02 -0.02 3 1 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.24 0.23 0.23 4 1 0.20 -0.21 0.19 0.20 -0.21 0.19 -0.11 0.13 -0.12 5 1 -0.20 -0.20 0.21 -0.20 -0.20 0.21 -0.11 -0.12 0.12 6 6 0.00 0.03 0.03 0.00 -0.03 -0.03 -0.04 0.02 -0.02 7 1 0.21 -0.21 -0.20 -0.20 0.21 0.19 0.11 -0.13 -0.12 8 1 -0.20 -0.20 -0.21 0.20 0.20 0.21 0.11 0.12 0.12 9 1 0.00 0.00 0.01 0.01 -0.01 0.00 0.24 -0.23 0.23 10 6 0.00 -0.03 -0.03 0.00 0.03 0.03 -0.04 -0.02 0.02 11 1 0.00 -0.01 0.00 0.01 0.01 0.00 0.24 0.23 -0.23 12 1 0.20 0.21 0.19 -0.20 -0.21 -0.19 0.11 0.13 0.12 13 1 -0.20 0.20 0.21 0.20 -0.20 -0.21 0.11 -0.12 -0.12 14 6 0.00 -0.03 0.03 0.00 -0.03 0.03 0.04 0.02 0.02 15 1 -0.20 0.20 -0.21 -0.20 0.20 -0.21 -0.11 0.12 -0.12 16 1 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.24 -0.23 -0.23 17 1 0.21 0.21 -0.20 0.20 0.21 -0.19 -0.11 -0.13 0.12 43 44 45 T2 T2 T2 Frequencies -- 3194.9203 3194.9203 3194.9203 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6682 6.6682 6.6682 IR Inten -- 0.7824 0.7824 0.7824 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 0.04 -0.02 -0.02 -0.02 0.04 0.04 -0.02 -0.02 3 1 0.12 -0.11 -0.12 0.13 -0.12 -0.12 -0.24 0.23 0.23 4 1 0.23 -0.25 0.23 -0.11 0.11 -0.11 -0.11 0.12 -0.12 5 1 -0.13 -0.12 0.13 0.22 0.22 -0.23 -0.12 -0.13 0.13 6 6 -0.02 0.04 0.02 0.02 0.02 0.04 0.04 -0.02 0.02 7 1 0.22 -0.24 -0.22 0.13 -0.13 -0.12 -0.11 0.12 0.12 8 1 -0.11 -0.10 -0.11 -0.23 -0.23 -0.25 -0.11 -0.12 -0.12 9 1 0.13 -0.12 0.13 -0.12 0.12 -0.11 -0.24 0.23 -0.23 10 6 0.02 0.04 0.02 -0.02 0.02 0.04 0.04 0.02 -0.02 11 1 -0.13 -0.12 0.13 0.12 0.12 -0.11 -0.24 -0.23 0.23 12 1 -0.22 -0.23 -0.22 -0.13 -0.13 -0.12 -0.11 -0.12 -0.12 13 1 0.11 -0.11 -0.11 0.23 -0.23 -0.24 -0.12 0.12 0.12 14 6 0.02 0.04 -0.02 0.02 -0.02 0.04 0.04 0.02 0.02 15 1 0.13 -0.12 0.13 -0.22 0.22 -0.24 -0.11 0.12 -0.12 16 1 -0.12 -0.11 -0.12 -0.13 -0.13 -0.12 -0.24 -0.23 -0.23 17 1 -0.23 -0.24 0.23 0.11 0.11 -0.10 -0.12 -0.12 0.12 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 390.85323 390.85323 390.85323 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22160 0.22160 0.22160 Rotational constants (GHZ): 4.61744 4.61744 4.61744 Zero-point vibrational energy 431977.4 (Joules/Mol) 103.24507 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 312.95 455.39 455.39 455.39 522.94 (Kelvin) 522.94 658.58 658.58 658.58 1058.80 1357.09 1357.09 1357.09 1554.42 1554.42 1554.42 1709.00 1709.00 1878.67 1878.67 1878.67 2094.69 2094.69 2094.69 2143.54 2143.54 2143.54 2164.17 2164.17 2171.69 2208.01 2208.01 2208.01 4442.95 4442.95 4442.95 4453.29 4589.62 4589.62 4589.62 4590.82 4590.82 4596.77 4596.77 4596.77 Zero-point correction= 0.164531 (Hartree/Particle) Thermal correction to Energy= 0.171008 Thermal correction to Enthalpy= 0.171953 Thermal correction to Gibbs Free Energy= 0.138166 Sum of electronic and zero-point Energies= -214.016795 Sum of electronic and thermal Energies= -214.010318 Sum of electronic and thermal Enthalpies= -214.009374 Sum of electronic and thermal Free Energies= -214.043160 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.309 24.590 71.109 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.532 18.629 11.630 Vibration 1 0.646 1.814 1.980 Vibration 2 0.703 1.642 1.328 Vibration 3 0.703 1.642 1.328 Vibration 4 0.703 1.642 1.328 Vibration 5 0.737 1.548 1.107 Vibration 6 0.737 1.548 1.107 Vibration 7 0.816 1.344 0.773 Vibration 8 0.816 1.344 0.773 Vibration 9 0.816 1.344 0.773 Q Log10(Q) Ln(Q) Total Bot 0.280592D-63 -63.551924 -146.333714 Total V=0 0.134013D+13 12.127148 27.923790 Vib (Bot) 0.153544D-74 -74.813766 -172.265063 Vib (Bot) 1 0.910351D+00 -0.040791 -0.093925 Vib (Bot) 2 0.595159D+00 -0.225367 -0.518927 Vib (Bot) 3 0.595159D+00 -0.225367 -0.518927 Vib (Bot) 4 0.595159D+00 -0.225367 -0.518927 Vib (Bot) 5 0.503130D+00 -0.298319 -0.686906 Vib (Bot) 6 0.503130D+00 -0.298319 -0.686906 Vib (Bot) 7 0.372281D+00 -0.429129 -0.988105 Vib (Bot) 8 0.372281D+00 -0.429129 -0.988105 Vib (Bot) 9 0.372281D+00 -0.429129 -0.988105 Vib (V=0) 0.733341D+01 0.865306 1.992441 Vib (V=0) 1 0.153862D+01 0.187132 0.430888 Vib (V=0) 2 0.127731D+01 0.106297 0.244758 Vib (V=0) 3 0.127731D+01 0.106297 0.244758 Vib (V=0) 4 0.127731D+01 0.106297 0.244758 Vib (V=0) 5 0.120932D+01 0.082543 0.190061 Vib (V=0) 6 0.120932D+01 0.082543 0.190061 Vib (V=0) 7 0.112337D+01 0.050524 0.116335 Vib (V=0) 8 0.112337D+01 0.050524 0.116335 Vib (V=0) 9 0.112337D+01 0.050524 0.116335 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728930D+04 3.862686 8.894163 ***** 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 -0.000004920 -0.000004920 -0.000004920 3 1 0.000090568 -0.000015793 -0.000015793 4 1 -0.000015793 0.000090568 -0.000015793 5 1 -0.000015793 -0.000015793 0.000090568 6 6 0.000004920 0.000004920 -0.000004920 7 1 0.000015793 -0.000090568 -0.000015793 8 1 0.000015793 0.000015793 0.000090568 9 1 -0.000090568 0.000015793 -0.000015793 10 6 0.000004920 -0.000004920 0.000004920 11 1 -0.000090568 -0.000015793 0.000015793 12 1 0.000015793 0.000090568 0.000015793 13 1 0.000015793 -0.000015793 -0.000090568 14 6 -0.000004920 0.000004920 0.000004920 15 1 -0.000015793 0.000015793 -0.000090568 16 1 0.000090568 0.000015793 0.000015793 17 1 -0.000015793 -0.000090568 0.000015793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090568 RMS 0.000045311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00180 0.00402 0.00402 0.00402 0.01091 Eigenvalues --- 0.01091 0.01729 0.01729 0.01729 0.05314 Eigenvalues --- 0.06416 0.06416 0.06416 0.06916 0.06916 Eigenvalues --- 0.06916 0.07931 0.07931 0.10849 0.10849 Eigenvalues --- 0.10849 0.11252 0.11252 0.11252 0.13278 Eigenvalues --- 0.13278 0.19526 0.19526 0.19526 0.23887 Eigenvalues --- 0.42317 0.42317 0.42317 0.61510 0.66958 Eigenvalues --- 0.66958 0.66958 0.77932 0.77932 0.77932 Eigenvalues --- 0.90656 0.90656 0.90656 0.94128 0.94128 Angle between quadratic step and forces= 41.27 degrees. ClnCor: largest displacement from symmetrization is 9.24D-12 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 3. 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 1.64683 0.00000 0.00000 0.00008 0.00008 1.64691 Y2 1.64683 0.00000 0.00000 0.00008 0.00008 1.64691 Z2 1.64683 0.00000 0.00000 0.00008 0.00008 1.64691 X3 0.44038 0.00009 0.00000 0.00078 0.00078 0.44116 Y3 2.82769 -0.00002 0.00000 0.00028 0.00028 2.82796 Z3 2.82769 -0.00002 0.00000 0.00028 0.00028 2.82796 X4 2.82769 -0.00002 0.00000 0.00028 0.00028 2.82796 Y4 0.44038 0.00009 0.00000 0.00078 0.00078 0.44116 Z4 2.82769 -0.00002 0.00000 0.00028 0.00028 2.82796 X5 2.82769 -0.00002 0.00000 0.00028 0.00028 2.82796 Y5 2.82769 -0.00002 0.00000 0.00028 0.00028 2.82796 Z5 0.44038 0.00009 0.00000 0.00078 0.00078 0.44116 X6 -1.64683 0.00000 0.00000 -0.00008 -0.00008 -1.64691 Y6 -1.64683 0.00000 0.00000 -0.00008 -0.00008 -1.64691 Z6 1.64683 0.00000 0.00000 0.00008 0.00008 1.64691 X7 -2.82769 0.00002 0.00000 -0.00028 -0.00028 -2.82796 Y7 -0.44038 -0.00009 0.00000 -0.00078 -0.00078 -0.44116 Z7 2.82769 -0.00002 0.00000 0.00028 0.00028 2.82796 X8 -2.82769 0.00002 0.00000 -0.00028 -0.00028 -2.82796 Y8 -2.82769 0.00002 0.00000 -0.00028 -0.00028 -2.82796 Z8 0.44038 0.00009 0.00000 0.00078 0.00078 0.44116 X9 -0.44038 -0.00009 0.00000 -0.00078 -0.00078 -0.44116 Y9 -2.82769 0.00002 0.00000 -0.00028 -0.00028 -2.82796 Z9 2.82769 -0.00002 0.00000 0.00028 0.00028 2.82796 X10 -1.64683 0.00000 0.00000 -0.00008 -0.00008 -1.64691 Y10 1.64683 0.00000 0.00000 0.00008 0.00008 1.64691 Z10 -1.64683 0.00000 0.00000 -0.00008 -0.00008 -1.64691 X11 -0.44038 -0.00009 0.00000 -0.00078 -0.00078 -0.44116 Y11 2.82769 -0.00002 0.00000 0.00028 0.00028 2.82796 Z11 -2.82769 0.00002 0.00000 -0.00028 -0.00028 -2.82796 X12 -2.82769 0.00002 0.00000 -0.00028 -0.00028 -2.82796 Y12 0.44038 0.00009 0.00000 0.00078 0.00078 0.44116 Z12 -2.82769 0.00002 0.00000 -0.00028 -0.00028 -2.82796 X13 -2.82769 0.00002 0.00000 -0.00028 -0.00028 -2.82796 Y13 2.82769 -0.00002 0.00000 0.00028 0.00028 2.82796 Z13 -0.44038 -0.00009 0.00000 -0.00078 -0.00078 -0.44116 X14 1.64683 0.00000 0.00000 0.00008 0.00008 1.64691 Y14 -1.64683 0.00000 0.00000 -0.00008 -0.00008 -1.64691 Z14 -1.64683 0.00000 0.00000 -0.00008 -0.00008 -1.64691 X15 2.82769 -0.00002 0.00000 0.00028 0.00028 2.82796 Y15 -2.82769 0.00002 0.00000 -0.00028 -0.00028 -2.82796 Z15 -0.44038 -0.00009 0.00000 -0.00078 -0.00078 -0.44116 X16 0.44038 0.00009 0.00000 0.00078 0.00078 0.44116 Y16 -2.82769 0.00002 0.00000 -0.00028 -0.00028 -2.82796 Z16 -2.82769 0.00002 0.00000 -0.00028 -0.00028 -2.82796 X17 2.82769 -0.00002 0.00000 0.00028 0.00028 2.82796 Y17 -0.44038 -0.00009 0.00000 -0.00078 -0.00078 -0.44116 Z17 -2.82769 0.00002 0.00000 -0.00028 -0.00028 -2.82796 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000778 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-3.683834D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-027|Freq|UB3LYP|6-31G(d,p)|C4H12N1(1+)| KT3817|15-May-2019|0||# freq ub3lyp/6-31g(d,p) pop=(nbo,full) geom=con nectivity||N(CH3)4 frequency and MOs||1,1|N,0.,0.,0.|C,0.871463,0.8714 63,0.871463|H,0.233041,1.496347,1.496347|H,1.496347,0.233041,1.496347| H,1.496347,1.496347,0.233041|C,-0.871463,-0.871463,0.871463|H,-1.49634 7,-0.233041,1.496347|H,-1.496347,-1.496347,0.233041|H,-0.233041,-1.496 347,1.496347|C,-0.871463,0.871463,-0.871463|H,-0.233041,1.496347,-1.49 6347|H,-1.496347,0.233041,-1.496347|H,-1.496347,1.496347,-0.233041|C,0 .871463,-0.871463,-0.871463|H,1.496347,-1.496347,-0.233041|H,0.233041, -1.496347,-1.496347|H,1.496347,-0.233041,-1.496347||Version=EM64W-G09R evD.01|State=1-A1|HF=-214.1813266|S2=0.|S2-1=0.|S2A=0.|RMSD=2.162e-009 |RMSF=4.531e-005|ZeroPoint=0.1645315|Thermal=0.1710084|Dipole=0.,0.,0. |DipoleDeriv=-0.3616339,0.,0.,0.,-0.3616339,0.,0.,0.,-0.3616339,0.1905 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed May 15 14:46:06 2019.