Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8216. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\hjc3917\WORK\Chemistry\Year 2\Inorganic_Labs\HJC_NCH34 _sym_opt_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]+ freq --------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.50933 H -0.89326 -0.51573 1.86266 H 0.89326 -0.51573 1.86266 H 0. 1.03145 1.86266 C 0. -1.42301 -0.50311 H -0.89326 -1.92804 -0.13466 H 0. -1.41231 -1.59335 H 0.89326 -1.92804 -0.13466 C -1.23236 0.71151 -0.50311 H -1.2231 1.73761 -0.13466 H -1.2231 0.70616 -1.59335 H -2.11636 0.19043 -0.13466 C 1.23236 0.71151 -0.50311 H 1.2231 0.70616 -1.59335 H 1.2231 1.73761 -0.13466 H 2.11636 0.19043 -0.13466 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509331 2 1 0 -0.893262 -0.515725 1.862658 3 1 0 0.893262 -0.515725 1.862658 4 1 0 0.000000 1.031450 1.862658 5 6 0 0.000000 -1.423011 -0.503110 6 1 0 -0.893262 -1.928040 -0.134656 7 1 0 0.000000 -1.412314 -1.593347 8 1 0 0.893262 -1.928040 -0.134656 9 6 0 -1.232364 0.711506 -0.503110 10 1 0 -1.223100 1.737607 -0.134656 11 1 0 -1.223100 0.706157 -1.593347 12 1 0 -2.116362 0.190432 -0.134656 13 6 0 1.232364 0.711506 -0.503110 14 1 0 1.223100 0.706157 -1.593347 15 1 0 1.223100 1.737607 -0.134656 16 1 0 2.116362 0.190432 -0.134656 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090289 0.000000 3 H 1.090289 1.786524 0.000000 4 H 1.090289 1.786524 1.786524 0.000000 5 C 2.464727 2.686624 2.686624 3.408994 0.000000 6 H 2.686624 2.446200 3.029120 3.680457 1.090289 7 H 3.408994 3.680457 3.680457 4.232725 1.090289 8 H 2.686624 3.029120 2.446200 3.680457 1.090289 9 C 2.464727 2.686624 3.408994 2.686624 2.464727 10 H 2.686624 3.029120 3.680457 2.446200 3.408994 11 H 3.408994 3.680457 4.232725 3.680457 2.686624 12 H 2.686624 2.446200 3.680457 3.029120 2.686624 13 C 2.464727 3.408994 2.686624 2.686624 2.464727 14 H 3.408994 4.232725 3.680457 3.680457 2.686624 15 H 2.686624 3.680457 3.029120 2.446200 3.408994 16 H 2.686624 3.680457 2.446200 3.029120 2.686624 17 N 1.509331 2.129175 2.129175 2.129175 1.509331 6 7 8 9 10 6 H 0.000000 7 H 1.786524 0.000000 8 H 1.786524 1.786524 0.000000 9 C 2.686624 2.686624 3.408994 0.000000 10 H 3.680457 3.680457 4.232725 1.090289 0.000000 11 H 3.029120 2.446200 3.680457 1.090289 1.786524 12 H 2.446200 3.029120 3.680457 1.090289 1.786524 13 C 3.408994 2.686624 2.686624 2.464727 2.686624 14 H 3.680457 2.446200 3.029120 2.686624 3.029120 15 H 4.232725 3.680457 3.680457 2.686624 2.446200 16 H 3.680457 3.029120 2.446200 3.408994 3.680457 17 N 2.129175 2.129175 2.129175 1.509331 2.129175 11 12 13 14 15 11 H 0.000000 12 H 1.786524 0.000000 13 C 2.686624 3.408994 0.000000 14 H 2.446200 3.680457 1.090289 0.000000 15 H 3.029120 3.680457 1.090289 1.786524 0.000000 16 H 3.680457 4.232725 1.090289 1.786524 1.786524 17 N 2.129175 2.129175 1.509331 2.129175 2.129175 16 17 16 H 0.000000 17 N 2.129175 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871413 0.871413 0.871413 2 1 0 0.233231 1.496494 1.496494 3 1 0 1.496494 0.233231 1.496494 4 1 0 1.496494 1.496494 0.233231 5 6 0 -0.871413 -0.871413 0.871413 6 1 0 -1.496494 -0.233231 1.496494 7 1 0 -1.496494 -1.496494 0.233231 8 1 0 -0.233231 -1.496494 1.496494 9 6 0 -0.871413 0.871413 -0.871413 10 1 0 -0.233231 1.496494 -1.496494 11 1 0 -1.496494 0.233231 -1.496494 12 1 0 -1.496494 1.496494 -0.233231 13 6 0 0.871413 -0.871413 -0.871413 14 1 0 0.233231 -1.496494 -1.496494 15 1 0 1.496494 -0.233231 -1.496494 16 1 0 1.496494 -1.496494 -0.233231 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174648 4.6174648 4.6174648 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 213.0866929044 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) = -214.181326683 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= 5.84D-04 4.28D-03. 12 vectors produced by pass 4 Test12= 3.99D-14 8.33D-09 XBig12= 4.26D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 3.99D-14 8.33D-09 XBig12= 1.55D-08 2.59D-05. 12 vectors produced by pass 6 Test12= 3.99D-14 8.33D-09 XBig12= 4.19D-11 1.07D-06. 3 vectors produced by pass 7 Test12= 3.99D-14 8.33D-09 XBig12= 1.24D-13 4.03D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 87 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 -- -14.64886 -10.41438 -10.41438 -10.41438 -10.41436 Alpha occ. eigenvalues -- -1.19652 -0.92554 -0.92554 -0.92554 -0.80747 Alpha occ. eigenvalues -- -0.69899 -0.69899 -0.69899 -0.62241 -0.62241 Alpha occ. eigenvalues -- -0.58028 -0.58028 -0.58028 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13300 -0.06864 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01172 -0.01172 Alpha virt. eigenvalues -- -0.00423 -0.00423 -0.00423 0.03882 0.03882 Alpha virt. eigenvalues -- 0.03882 0.29159 0.29159 0.29159 0.29682 Alpha virt. eigenvalues -- 0.29682 0.37131 0.44852 0.44852 0.44852 Alpha virt. eigenvalues -- 0.54814 0.54814 0.54814 0.62488 0.62488 Alpha virt. eigenvalues -- 0.62488 0.67849 0.67849 0.67849 0.67958 Alpha virt. eigenvalues -- 0.72996 0.73117 0.73117 0.73117 0.73815 Alpha virt. eigenvalues -- 0.73815 0.77905 0.77905 0.77905 1.03594 Alpha virt. eigenvalues -- 1.03594 1.27484 1.27484 1.27484 1.30284 Alpha virt. eigenvalues -- 1.30284 1.30284 1.58811 1.61878 1.61878 Alpha virt. eigenvalues -- 1.61878 1.63877 1.63877 1.69257 1.69257 Alpha virt. eigenvalues -- 1.69257 1.82231 1.82231 1.82231 1.83665 Alpha virt. eigenvalues -- 1.86853 1.86853 1.86853 1.90593 1.91322 Alpha virt. eigenvalues -- 1.91322 1.91322 1.92372 1.92372 2.10489 Alpha virt. eigenvalues -- 2.10489 2.10489 2.21794 2.21794 2.21794 Alpha virt. eigenvalues -- 2.40684 2.40684 2.44138 2.44138 2.44138 Alpha virt. eigenvalues -- 2.47268 2.47854 2.47854 2.47854 2.66392 Alpha virt. eigenvalues -- 2.66392 2.66392 2.71245 2.71245 2.75266 Alpha virt. eigenvalues -- 2.75266 2.75266 2.95940 3.03718 3.03718 Alpha virt. eigenvalues -- 3.03718 3.20511 3.20511 3.20511 3.23299 Alpha virt. eigenvalues -- 3.23299 3.23299 3.32452 3.32452 3.96328 Alpha virt. eigenvalues -- 4.31128 4.33173 4.33173 4.33173 Beta occ. eigenvalues -- -14.64886 -10.41438 -10.41438 -10.41438 -10.41436 Beta occ. eigenvalues -- -1.19652 -0.92554 -0.92554 -0.92554 -0.80747 Beta occ. eigenvalues -- -0.69899 -0.69899 -0.69899 -0.62241 -0.62241 Beta occ. eigenvalues -- -0.58028 -0.58028 -0.58028 -0.57934 -0.57934 Beta occ. eigenvalues -- -0.57934 Beta virt. eigenvalues -- -0.13300 -0.06864 -0.06663 -0.06663 -0.06663 Beta virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01172 -0.01172 Beta virt. eigenvalues -- -0.00423 -0.00423 -0.00423 0.03882 0.03882 Beta virt. eigenvalues -- 0.03882 0.29159 0.29159 0.29159 0.29682 Beta virt. eigenvalues -- 0.29682 0.37131 0.44852 0.44852 0.44852 Beta virt. eigenvalues -- 0.54814 0.54814 0.54814 0.62488 0.62488 Beta virt. eigenvalues -- 0.62488 0.67849 0.67849 0.67849 0.67958 Beta virt. eigenvalues -- 0.72996 0.73117 0.73117 0.73117 0.73815 Beta virt. eigenvalues -- 0.73815 0.77905 0.77905 0.77905 1.03594 Beta virt. eigenvalues -- 1.03594 1.27484 1.27484 1.27484 1.30284 Beta virt. eigenvalues -- 1.30284 1.30284 1.58811 1.61878 1.61878 Beta virt. eigenvalues -- 1.61878 1.63877 1.63877 1.69257 1.69257 Beta virt. eigenvalues -- 1.69257 1.82231 1.82231 1.82231 1.83665 Beta virt. eigenvalues -- 1.86853 1.86853 1.86853 1.90593 1.91322 Beta virt. eigenvalues -- 1.91322 1.91322 1.92372 1.92372 2.10489 Beta virt. eigenvalues -- 2.10489 2.10489 2.21794 2.21794 2.21794 Beta virt. eigenvalues -- 2.40684 2.40684 2.44138 2.44138 2.44138 Beta virt. eigenvalues -- 2.47268 2.47854 2.47854 2.47854 2.66392 Beta virt. eigenvalues -- 2.66392 2.66392 2.71245 2.71245 2.75266 Beta virt. eigenvalues -- 2.75266 2.75266 2.95940 3.03718 3.03718 Beta virt. eigenvalues -- 3.03718 3.20511 3.20511 3.20511 3.23299 Beta virt. eigenvalues -- 3.23299 3.23299 3.32452 3.32452 3.96328 Beta virt. eigenvalues -- 4.31128 4.33173 4.33173 4.33173 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64886 -10.41438 -10.41438 -10.41438 -10.41436 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00037 -0.00021 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0.00004 24 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 25 3PZ 0.00004 0.00009 0.00002 -0.00002 0.00004 26 4 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 27 2S -0.00004 0.00096 0.00096 0.00196 0.00107 28 3PX 0.00004 -0.00002 0.00009 0.00002 0.00004 29 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 30 3PZ 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 31 5 C 1S 0.00000 -0.49653 -0.49653 0.49653 0.49637 32 2S -0.00003 -0.02514 -0.02514 0.02514 0.02434 33 2PX 0.00016 -0.00037 -0.00021 0.00021 0.00021 34 2PY 0.00016 -0.00021 -0.00037 0.00021 0.00021 35 2PZ -0.00016 0.00021 0.00021 -0.00037 -0.00021 36 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 37 3PX -0.00004 0.00160 0.00002 -0.00002 0.00018 38 3PY -0.00004 0.00002 0.00160 -0.00002 0.00018 39 3PZ 0.00004 -0.00002 -0.00002 0.00160 -0.00018 40 4XX 0.00010 0.00445 0.00436 -0.00436 -0.00457 41 4YY 0.00010 0.00436 0.00445 -0.00436 -0.00457 42 4ZZ 0.00010 0.00436 0.00436 -0.00445 -0.00457 43 4XY 0.00010 0.00008 0.00008 0.00003 0.00001 44 4XZ -0.00010 -0.00008 0.00003 0.00008 -0.00001 45 4YZ -0.00010 0.00003 -0.00008 0.00008 -0.00001 46 6 H 1S -0.00002 0.00006 -0.00014 -0.00006 -0.00015 47 2S -0.00004 -0.00096 -0.00196 0.00096 0.00107 48 3PX -0.00004 -0.00002 0.00002 -0.00009 -0.00004 49 3PY -0.00002 -0.00008 -0.00011 0.00008 0.00003 50 3PZ 0.00004 -0.00009 -0.00002 -0.00002 0.00004 51 7 H 1S -0.00002 0.00006 0.00006 0.00014 -0.00015 52 2S -0.00004 -0.00096 -0.00096 0.00196 0.00107 53 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 54 3PY -0.00004 0.00009 -0.00002 -0.00002 -0.00004 55 3PZ 0.00002 0.00008 0.00008 -0.00011 -0.00003 56 8 H 1S -0.00002 -0.00014 0.00006 -0.00006 -0.00015 57 2S -0.00004 -0.00196 -0.00096 0.00096 0.00107 58 3PX -0.00002 -0.00011 -0.00008 0.00008 0.00003 59 3PY -0.00004 0.00002 -0.00002 -0.00009 -0.00004 60 3PZ 0.00004 -0.00002 -0.00009 -0.00002 0.00004 61 9 C 1S 0.00000 -0.49653 0.49653 -0.49653 0.49637 62 2S -0.00003 -0.02514 0.02514 -0.02514 0.02434 63 2PX 0.00016 -0.00037 0.00021 -0.00021 0.00021 64 2PY -0.00016 0.00021 -0.00037 0.00021 -0.00021 65 2PZ 0.00016 -0.00021 0.00021 -0.00037 0.00021 66 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 67 3PX -0.00004 0.00160 -0.00002 0.00002 0.00018 68 3PY 0.00004 -0.00002 0.00160 -0.00002 -0.00018 69 3PZ -0.00004 0.00002 -0.00002 0.00160 0.00018 70 4XX 0.00010 0.00445 -0.00436 0.00436 -0.00457 71 4YY 0.00010 0.00436 -0.00445 0.00436 -0.00457 72 4ZZ 0.00010 0.00436 -0.00436 0.00445 -0.00457 73 4XY -0.00010 -0.00008 0.00008 0.00003 -0.00001 74 4XZ 0.00010 0.00008 0.00003 0.00008 0.00001 75 4YZ -0.00010 0.00003 0.00008 -0.00008 -0.00001 76 10 H 1S -0.00002 -0.00014 -0.00006 0.00006 -0.00015 77 2S -0.00004 -0.00196 0.00096 -0.00096 0.00107 78 3PX -0.00002 -0.00011 0.00008 -0.00008 0.00003 79 3PY 0.00004 -0.00002 -0.00002 -0.00009 0.00004 80 3PZ -0.00004 0.00002 -0.00009 -0.00002 -0.00004 81 11 H 1S -0.00002 0.00006 0.00014 0.00006 -0.00015 82 2S -0.00004 -0.00096 0.00196 -0.00096 0.00107 83 3PX -0.00004 -0.00002 -0.00002 0.00009 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0.00000 -0.22260 56 8 H 1S -0.01155 0.01155 0.01215 -0.03222 0.00000 57 2S 0.04352 -0.04352 0.16302 0.31589 0.00000 58 3PX 0.16431 -0.16431 0.07226 0.22260 0.00000 59 3PY 0.22424 -0.06512 0.05825 0.09597 -0.11902 60 3PZ -0.06512 0.22424 -0.05825 -0.20763 -0.11902 61 9 C 1S -0.02153 0.02153 -0.02153 0.00000 0.00000 62 2S 0.15457 -0.15457 0.15457 0.00000 0.00000 63 2PX 0.12201 -0.12201 0.04297 -0.02489 0.00000 64 2PY -0.12201 0.04297 -0.12201 -0.02489 0.02489 65 2PZ 0.04297 -0.12201 0.12201 0.00000 0.02489 66 3S 0.46436 -0.46436 0.46436 0.00000 0.00000 67 3PX 0.38693 -0.38693 0.04430 0.36690 0.00000 68 3PY -0.38693 0.04430 -0.38693 0.36690 -0.36690 69 3PZ 0.04430 -0.38693 0.38693 0.00000 -0.36690 70 4XX 0.11210 -0.11210 -0.24786 0.20752 0.00000 71 4YY 0.11210 0.24786 0.11210 -0.20752 0.20752 72 4ZZ -0.24786 -0.11210 0.11210 0.00000 -0.20752 73 4XY -0.21899 0.06270 -0.06270 0.00000 -0.14427 74 4XZ 0.06270 -0.21899 0.06270 0.14427 -0.14427 75 4YZ -0.06270 0.06270 -0.21899 0.14427 0.00000 76 10 H 1S 0.01155 -0.01155 0.01215 0.03222 0.00000 77 2S -0.04352 0.04352 0.16302 -0.31589 0.00000 78 3PX -0.16431 0.16431 0.07226 -0.22260 0.00000 79 3PY 0.22424 -0.06512 -0.05825 0.09597 0.11902 80 3PZ -0.06512 0.22424 0.05825 -0.20763 0.11902 81 11 H 1S 0.01155 -0.01215 0.01155 -0.03222 0.03222 82 2S -0.04352 -0.16302 -0.04352 0.31589 -0.31589 83 3PX -0.22424 -0.05825 -0.06512 0.09597 -0.20763 84 3PY 0.16431 0.07226 0.16431 -0.22260 0.22260 85 3PZ -0.06512 -0.05825 -0.22424 0.20763 -0.09597 86 12 H 1S 0.01215 -0.01155 0.01155 0.00000 -0.03222 87 2S 0.16302 0.04352 -0.04352 0.00000 0.31589 88 3PX 0.05825 0.22424 -0.06512 -0.11902 0.20763 89 3PY -0.05825 -0.06512 0.22424 -0.11902 -0.09597 90 3PZ 0.07226 0.16431 -0.16431 0.00000 0.22260 91 13 C 1S -0.02153 -0.02153 0.02153 0.00000 0.00000 92 2S 0.15457 0.15457 -0.15457 0.00000 0.00000 93 2PX -0.12201 -0.12201 0.04297 0.02489 0.00000 94 2PY 0.12201 0.04297 -0.12201 0.02489 0.02489 95 2PZ 0.04297 0.12201 -0.12201 0.00000 -0.02489 96 3S 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(T1)--V (E)--V (E)--V (T2)--V (T2)--V Eigenvalues -- 2.21794 2.40684 2.40684 2.44138 2.44138 1 1 C 1S 0.00000 0.00000 0.00000 -0.03658 -0.03658 2 2S 0.00000 0.00000 0.00000 -0.36387 -0.36387 3 2PX -0.02489 -0.10234 0.01196 -0.01285 -0.04725 4 2PY 0.00000 0.04082 -0.09461 -0.04725 -0.04725 5 2PZ 0.02489 0.06153 0.08265 -0.04725 -0.01285 6 3S 0.00000 0.00000 0.00000 1.11705 1.11705 7 3PX 0.36690 -0.22299 0.02605 -0.78787 -0.18075 8 3PY 0.00000 0.08894 -0.20614 -0.18075 -0.18075 9 3PZ -0.36690 0.13405 0.18009 -0.18075 -0.78787 10 4XX -0.20752 -0.00212 0.00025 0.07327 0.02642 11 4YY 0.00000 0.00085 -0.00196 0.02642 0.02642 12 4ZZ 0.20752 0.00127 0.00171 0.02642 0.07327 13 4XY -0.14427 0.11965 0.16075 0.11936 -0.10445 14 4XZ 0.00000 0.07938 -0.18400 0.11936 0.11936 15 4YZ 0.14427 -0.19904 0.02325 -0.10445 0.11936 16 2 H 1S -0.03222 0.04570 -0.00534 -0.10573 -0.06204 17 2S 0.31589 -0.27343 0.03194 -0.30724 0.10689 18 3PX -0.22260 0.01883 -0.00220 0.23022 0.08807 19 3PY -0.20763 0.15374 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0.22234 -0.14617 0.22587 0.24828 118 3PX -0.22288 -0.27563 0.20950 -0.21033 -0.24153 119 3PY 0.20950 0.27563 -0.22288 0.22061 0.23217 120 3PZ -0.19100 -0.26645 0.19100 -0.23239 -0.25545 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.02399 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.02399 0.00000 0.00000 125 2PZ 0.00000 0.02399 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX -0.51048 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 -0.51048 0.00000 0.00000 129 3PZ 0.00000 -0.51048 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 -0.18122 0.03949 131 4YY 0.00000 0.00000 0.00000 0.05641 -0.17669 132 4ZZ 0.00000 0.00000 0.00000 0.12481 0.13720 133 4XY 0.00000 -0.27725 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 -0.27725 0.00000 0.00000 135 4YZ -0.27725 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 (A1)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 3.96328 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0.12556 -0.12233 -0.12556 -0.05530 0.18546 70 4XX 0.33315 -0.21333 0.21333 -0.04687 0.12621 71 4YY -0.21333 -0.21333 -0.33315 -0.04687 0.03501 72 4ZZ -0.21333 0.33315 0.21333 -0.04687 0.03501 73 4XY -0.07694 -0.09520 0.07694 0.16213 -0.25869 74 4XZ 0.07694 0.07694 -0.09520 -0.16213 0.25869 75 4YZ -0.09520 -0.07694 0.07694 0.16213 -0.11995 76 10 H 1S -0.00282 -0.03297 0.03297 -0.17666 0.21826 77 2S 0.05132 -0.14684 0.14684 -0.14800 0.30810 78 3PX -0.12600 0.18714 -0.18714 0.21583 -0.31446 79 3PY 0.09338 0.19038 0.15497 0.21821 -0.26890 80 3PZ -0.09338 0.15497 0.19038 -0.21821 0.26890 81 11 H 1S -0.03297 -0.03297 0.00282 -0.17666 0.12658 82 2S -0.14684 -0.14684 -0.05132 -0.14800 0.18790 83 3PX 0.15497 -0.19038 0.09338 -0.21821 0.19985 84 3PY -0.18714 -0.18714 -0.12600 -0.21583 0.14967 85 3PZ -0.19038 0.15497 0.09338 -0.21821 0.14881 86 12 H 1S -0.03297 -0.00282 0.03297 -0.17666 0.12658 87 2S -0.14684 0.05132 0.14684 -0.14800 0.18790 88 3PX 0.15497 -0.09338 0.19038 -0.21821 0.19985 89 3PY 0.19038 0.09338 0.15497 0.21821 -0.14881 90 3PZ 0.18714 -0.12600 -0.18714 0.21583 -0.14967 91 13 C 1S 0.03279 -0.03279 -0.03279 -0.06188 -0.05673 92 2S -0.21343 0.21343 0.21343 0.46566 0.44350 93 2PX 0.00319 -0.06596 -0.06596 0.11956 0.03599 94 2PY -0.06596 0.06596 0.00319 -0.11956 -0.18701 95 2PZ -0.06596 0.00319 0.06596 -0.11956 -0.18701 96 3S -0.40208 0.40208 0.40208 0.42292 0.38495 97 3PX -0.12233 -0.12556 -0.12556 0.05530 0.13552 98 3PY -0.12556 0.12556 -0.12233 -0.05530 -0.18546 99 3PZ -0.12556 -0.12233 0.12556 -0.05530 -0.18546 100 4XX -0.33315 -0.21333 -0.21333 -0.04687 -0.12621 101 4YY 0.21333 -0.21333 0.33315 -0.04687 -0.03501 102 4ZZ 0.21333 0.33315 -0.21333 -0.04687 -0.03501 103 4XY 0.07694 -0.09520 -0.07694 0.16213 0.25869 104 4XZ 0.07694 -0.07694 -0.09520 0.16213 0.25869 105 4YZ -0.09520 0.07694 0.07694 -0.16213 -0.11995 106 14 H 1S 0.00282 -0.03297 -0.03297 -0.17666 -0.21826 107 2S -0.05132 -0.14684 -0.14684 -0.14800 -0.30810 108 3PX -0.12600 -0.18714 -0.18714 -0.21583 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93 2PX -0.18701 -0.18701 -0.31263 0.00000 -0.31263 94 2PY 0.03599 0.18701 0.00000 -0.31263 -0.31263 95 2PZ 0.18701 0.03599 -0.31263 0.31263 0.00000 96 3S -0.38495 -0.38495 0.00000 0.00000 0.00000 97 3PX -0.18546 -0.18546 -0.36079 0.00000 -0.36079 98 3PY 0.13552 0.18546 0.00000 -0.36079 -0.36079 99 3PZ 0.18546 0.13552 -0.36079 0.36079 0.00000 100 4XX 0.03501 0.03501 0.02399 0.00000 0.02399 101 4YY 0.12621 0.03501 0.00000 -0.02399 -0.02399 102 4ZZ 0.03501 0.12621 -0.02399 0.02399 0.00000 103 4XY -0.25869 -0.11995 0.40199 -0.40199 0.00000 104 4XZ -0.11995 -0.25869 0.00000 0.40199 0.40199 105 4YZ 0.25869 0.25869 0.40199 0.00000 0.40199 106 14 H 1S 0.12658 0.12658 -0.35480 0.00000 -0.35480 107 2S 0.18790 0.18790 -0.34242 0.00000 -0.34242 108 3PX 0.14967 0.14967 -0.29116 0.00000 -0.29116 109 3PY 0.19985 0.14881 -0.29884 0.01837 -0.28607 110 3PZ 0.14881 0.19985 -0.28607 -0.01837 -0.29884 111 15 H 1S 0.21826 0.12658 0.00000 0.35480 0.35480 112 2S 0.30810 0.18790 0.00000 0.34242 0.34242 113 3PX 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0.22510 -0.39028 0.01908 17 2S -0.22234 0.14617 0.14617 -0.33525 0.01639 18 3PX -0.26645 0.19100 0.19100 -0.34493 0.01686 19 3PY 0.27563 -0.20950 -0.22288 0.32016 -0.00870 20 3PZ 0.27563 -0.22288 -0.20950 0.31948 -0.02258 21 3 H 1S 0.22510 0.22510 -0.36251 0.17861 -0.34753 22 2S 0.14617 0.14617 -0.22234 0.15343 -0.29853 23 3PX -0.22288 -0.20950 0.27563 -0.14019 0.28797 24 3PY 0.19100 0.19100 -0.26645 0.15786 -0.30715 25 3PZ -0.20950 -0.22288 0.27563 -0.15255 0.28161 26 4 H 1S 0.22510 -0.36251 0.22510 0.21166 0.32845 27 2S 0.14617 -0.22234 0.14617 0.18182 0.28214 28 3PX -0.22288 0.27563 -0.20950 -0.16761 -0.27292 29 3PY -0.20950 0.27563 -0.22288 -0.17929 -0.26539 30 3PZ 0.19100 -0.26645 0.19100 0.18707 0.29028 31 5 C 1S 0.01845 -0.01845 0.01845 0.00000 0.00000 32 2S 0.00347 -0.00347 0.00347 0.00000 0.00000 33 2PX -0.40979 -0.10550 0.10550 0.34387 -0.01681 34 2PY 0.10550 -0.10550 -0.40979 -0.15737 0.30621 35 2PZ -0.10550 -0.40979 -0.10550 0.18650 0.28939 36 3S -0.30689 0.30689 -0.30689 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-0.39028 0.01908 57 2S 0.22234 0.14617 -0.14617 -0.33525 0.01639 58 3PX -0.26645 -0.19100 0.19100 0.34493 -0.01686 59 3PY 0.27563 0.20950 -0.22288 -0.32016 0.00870 60 3PZ -0.27563 -0.22288 0.20950 0.31948 -0.02258 61 9 C 1S 0.01845 0.01845 -0.01845 0.00000 0.00000 62 2S 0.00347 0.00347 -0.00347 0.00000 0.00000 63 2PX -0.40979 0.10550 -0.10550 0.34387 -0.01681 64 2PY -0.10550 -0.10550 -0.40979 0.15737 -0.30621 65 2PZ 0.10550 -0.40979 -0.10550 -0.18650 -0.28939 66 3S -0.30689 -0.30689 0.30689 0.00000 0.00000 67 3PX -0.33721 0.00281 -0.00281 0.27066 -0.01323 68 3PY -0.00281 -0.00281 -0.33721 0.12387 -0.24101 69 3PZ 0.00281 -0.33721 -0.00281 -0.14679 -0.22778 70 4XX 0.04363 0.06828 -0.06828 -0.04043 0.00198 71 4YY 0.06828 0.06828 -0.04363 0.01850 -0.03600 72 4ZZ 0.06828 0.04363 -0.06828 0.02193 0.03403 73 4XY -0.14498 0.55078 0.14498 0.28141 0.43668 74 4XZ 0.14498 0.14498 0.55078 -0.23747 0.46205 75 4YZ 0.55078 -0.14498 0.14498 -0.51889 0.02537 76 10 H 1S 0.36251 -0.22510 0.22510 -0.39028 0.01908 77 2S 0.22234 -0.14617 0.14617 -0.33525 0.01639 78 3PX -0.26645 0.19100 -0.19100 0.34493 -0.01686 79 3PY -0.27563 0.20950 -0.22288 0.32016 -0.00870 80 3PZ 0.27563 -0.22288 0.20950 -0.31948 0.02258 81 11 H 1S -0.22510 -0.22510 -0.36251 0.17861 -0.34753 82 2S -0.14617 -0.14617 -0.22234 0.15343 -0.29853 83 3PX -0.22288 -0.20950 -0.27563 0.14019 -0.28797 84 3PY -0.19100 -0.19100 -0.26645 0.15786 -0.30715 85 3PZ -0.20950 -0.22288 -0.27563 0.15255 -0.28161 86 12 H 1S -0.22510 0.36251 0.22510 0.21166 0.32845 87 2S -0.14617 0.22234 0.14617 0.18182 0.28214 88 3PX -0.22288 0.27563 0.20950 0.16761 0.27292 89 3PY 0.20950 -0.27563 -0.22288 -0.17929 -0.26539 90 3PZ 0.19100 -0.26645 -0.19100 -0.18707 -0.29028 91 13 C 1S -0.01845 0.01845 0.01845 0.00000 0.00000 92 2S -0.00347 0.00347 0.00347 0.00000 0.00000 93 2PX -0.40979 -0.10550 -0.10550 -0.34387 0.01681 94 2PY -0.10550 0.10550 -0.40979 -0.15737 0.30621 95 2PZ -0.10550 -0.40979 0.10550 -0.18650 -0.28939 96 3S 0.30689 -0.30689 -0.30689 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0.52571 0.26285 0.26285 0.00000 17 2S 0.28076 0.14038 0.14038 0.00000 18 3PX 0.00345 0.00172 0.00172 0.00000 19 3PY 0.00421 0.00210 0.00210 0.00000 20 3PZ 0.00421 0.00210 0.00210 0.00000 21 3 H 1S 0.52571 0.26285 0.26285 0.00000 22 2S 0.28076 0.14038 0.14038 0.00000 23 3PX 0.00421 0.00210 0.00210 0.00000 24 3PY 0.00345 0.00172 0.00172 0.00000 25 3PZ 0.00421 0.00210 0.00210 0.00000 26 4 H 1S 0.52571 0.26285 0.26285 0.00000 27 2S 0.28076 0.14038 0.14038 0.00000 28 3PX 0.00421 0.00210 0.00210 0.00000 29 3PY 0.00421 0.00210 0.00210 0.00000 30 3PZ 0.00345 0.00172 0.00172 0.00000 31 5 C 1S 1.99207 0.99604 0.99604 0.00000 32 2S 0.69480 0.34740 0.34740 0.00000 33 2PX 0.69693 0.34846 0.34846 0.00000 34 2PY 0.69693 0.34846 0.34846 0.00000 35 2PZ 0.69693 0.34846 0.34846 0.00000 36 3S 0.60779 0.30389 0.30389 0.00000 37 3PX 0.27024 0.13512 0.13512 0.00000 38 3PY 0.27024 0.13512 0.13512 0.00000 39 3PZ 0.27024 0.13512 0.13512 0.00000 40 4XX -0.01202 -0.00601 -0.00601 0.00000 41 4YY -0.01202 -0.00601 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0.00000 67 3PX 0.27024 0.13512 0.13512 0.00000 68 3PY 0.27024 0.13512 0.13512 0.00000 69 3PZ 0.27024 0.13512 0.13512 0.00000 70 4XX -0.01202 -0.00601 -0.00601 0.00000 71 4YY -0.01202 -0.00601 -0.00601 0.00000 72 4ZZ -0.01202 -0.00601 -0.00601 0.00000 73 4XY 0.01189 0.00594 0.00594 0.00000 74 4XZ 0.01189 0.00594 0.00594 0.00000 75 4YZ 0.01189 0.00594 0.00594 0.00000 76 10 H 1S 0.52571 0.26285 0.26285 0.00000 77 2S 0.28076 0.14038 0.14038 0.00000 78 3PX 0.00345 0.00172 0.00172 0.00000 79 3PY 0.00421 0.00210 0.00210 0.00000 80 3PZ 0.00421 0.00210 0.00210 0.00000 81 11 H 1S 0.52571 0.26285 0.26285 0.00000 82 2S 0.28076 0.14038 0.14038 0.00000 83 3PX 0.00421 0.00210 0.00210 0.00000 84 3PY 0.00345 0.00172 0.00172 0.00000 85 3PZ 0.00421 0.00210 0.00210 0.00000 86 12 H 1S 0.52571 0.26285 0.26285 0.00000 87 2S 0.28076 0.14038 0.14038 0.00000 88 3PX 0.00421 0.00210 0.00210 0.00000 89 3PY 0.00421 0.00210 0.00210 0.00000 90 3PZ 0.00345 0.00172 0.00172 0.00000 91 13 C 1S 1.99207 0.99604 0.99604 0.00000 92 2S 0.69480 0.34740 0.34740 0.00000 93 2PX 0.69693 0.34846 0.34846 0.00000 94 2PY 0.69693 0.34846 0.34846 0.00000 95 2PZ 0.69693 0.34846 0.34846 0.00000 96 3S 0.60779 0.30389 0.30389 0.00000 97 3PX 0.27024 0.13512 0.13512 0.00000 98 3PY 0.27024 0.13512 0.13512 0.00000 99 3PZ 0.27024 0.13512 0.13512 0.00000 100 4XX -0.01202 -0.00601 -0.00601 0.00000 101 4YY -0.01202 -0.00601 -0.00601 0.00000 102 4ZZ -0.01202 -0.00601 -0.00601 0.00000 103 4XY 0.01189 0.00594 0.00594 0.00000 104 4XZ 0.01189 0.00594 0.00594 0.00000 105 4YZ 0.01189 0.00594 0.00594 0.00000 106 14 H 1S 0.52571 0.26285 0.26285 0.00000 107 2S 0.28076 0.14038 0.14038 0.00000 108 3PX 0.00345 0.00172 0.00172 0.00000 109 3PY 0.00421 0.00210 0.00210 0.00000 110 3PZ 0.00421 0.00210 0.00210 0.00000 111 15 H 1S 0.52571 0.26285 0.26285 0.00000 112 2S 0.28076 0.14038 0.14038 0.00000 113 3PX 0.00421 0.00210 0.00210 0.00000 114 3PY 0.00345 0.00172 0.00172 0.00000 115 3PZ 0.00421 0.00210 0.00210 0.00000 116 16 H 1S 0.52571 0.26285 0.26285 0.00000 117 2S 0.28076 0.14038 0.14038 0.00000 118 3PX 0.00421 0.00210 0.00210 0.00000 119 3PY 0.00421 0.00210 0.00210 0.00000 120 3PZ 0.00345 0.00172 0.00172 0.00000 121 17 N 1S 1.99176 0.99588 0.99588 0.00000 122 2S 0.77960 0.38980 0.38980 0.00000 123 2PX 0.82473 0.41237 0.41237 0.00000 124 2PY 0.82473 0.41237 0.41237 0.00000 125 2PZ 0.82473 0.41237 0.41237 0.00000 126 3S 0.88658 0.44329 0.44329 0.00000 127 3PX 0.41432 0.20716 0.20716 0.00000 128 3PY 0.41432 0.20716 0.20716 0.00000 129 3PZ 0.41432 0.20716 0.20716 0.00000 130 4XX -0.00508 -0.00254 -0.00254 0.00000 131 4YY -0.00508 -0.00254 -0.00254 0.00000 132 4ZZ -0.00508 -0.00254 -0.00254 0.00000 133 4XY 0.01243 0.00622 0.00622 0.00000 134 4XZ 0.01243 0.00622 0.00622 0.00000 135 4YZ 0.01243 0.00622 0.00622 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928844 0.390094 0.390094 0.390094 -0.045916 -0.002989 2 H 0.390094 0.499871 -0.023041 -0.023041 -0.002989 0.003152 3 H 0.390094 -0.023041 0.499871 -0.023041 -0.002989 -0.000389 4 H 0.390094 -0.023041 -0.023041 0.499871 0.003861 0.000011 5 C -0.045916 -0.002989 -0.002989 0.003861 4.928844 0.390094 6 H -0.002989 0.003152 -0.000389 0.000011 0.390094 0.499871 7 H 0.003861 0.000011 0.000011 -0.000192 0.390094 -0.023041 8 H -0.002989 -0.000389 0.003152 0.000011 0.390094 -0.023041 9 C -0.045916 -0.002989 0.003861 -0.002989 -0.045916 -0.002989 10 H -0.002989 -0.000389 0.000011 0.003152 0.003861 0.000011 11 H 0.003861 0.000011 -0.000192 0.000011 -0.002989 -0.000389 12 H -0.002989 0.003152 0.000011 -0.000389 -0.002989 0.003152 13 C -0.045916 0.003861 -0.002989 -0.002989 -0.045916 0.003861 14 H 0.003861 -0.000192 0.000011 0.000011 -0.002989 0.000011 15 H -0.002989 0.000011 -0.000389 0.003152 0.003861 -0.000192 16 H -0.002989 0.000011 0.003152 -0.000389 -0.002989 0.000011 17 N 0.240711 -0.028820 -0.028820 -0.028820 0.240711 -0.028820 7 8 9 10 11 12 1 C 0.003861 -0.002989 -0.045916 -0.002989 0.003861 -0.002989 2 H 0.000011 -0.000389 -0.002989 -0.000389 0.000011 0.003152 3 H 0.000011 0.003152 0.003861 0.000011 -0.000192 0.000011 4 H -0.000192 0.000011 -0.002989 0.003152 0.000011 -0.000389 5 C 0.390094 0.390094 -0.045916 0.003861 -0.002989 -0.002989 6 H -0.023041 -0.023041 -0.002989 0.000011 -0.000389 0.003152 7 H 0.499871 -0.023041 -0.002989 0.000011 0.003152 -0.000389 8 H -0.023041 0.499871 0.003861 -0.000192 0.000011 0.000011 9 C -0.002989 0.003861 4.928844 0.390094 0.390094 0.390094 10 H 0.000011 -0.000192 0.390094 0.499871 -0.023041 -0.023041 11 H 0.003152 0.000011 0.390094 -0.023041 0.499871 -0.023041 12 H -0.000389 0.000011 0.390094 -0.023041 -0.023041 0.499871 13 C -0.002989 -0.002989 -0.045916 -0.002989 -0.002989 0.003861 14 H 0.003152 -0.000389 -0.002989 -0.000389 0.003152 0.000011 15 H 0.000011 0.000011 -0.002989 0.003152 -0.000389 0.000011 16 H -0.000389 0.003152 0.003861 0.000011 0.000011 -0.000192 17 N -0.028820 -0.028820 0.240711 -0.028820 -0.028820 -0.028820 13 14 15 16 17 1 C -0.045916 0.003861 -0.002989 -0.002989 0.240711 2 H 0.003861 -0.000192 0.000011 0.000011 -0.028820 3 H -0.002989 0.000011 -0.000389 0.003152 -0.028820 4 H -0.002989 0.000011 0.003152 -0.000389 -0.028820 5 C -0.045916 -0.002989 0.003861 -0.002989 0.240711 6 H 0.003861 0.000011 -0.000192 0.000011 -0.028820 7 H -0.002989 0.003152 0.000011 -0.000389 -0.028820 8 H -0.002989 -0.000389 0.000011 0.003152 -0.028820 9 C -0.045916 -0.002989 -0.002989 0.003861 0.240711 10 H -0.002989 -0.000389 0.003152 0.000011 -0.028820 11 H -0.002989 0.003152 -0.000389 0.000011 -0.028820 12 H 0.003861 0.000011 0.000011 -0.000192 -0.028820 13 C 4.928844 0.390094 0.390094 0.390094 0.240711 14 H 0.390094 0.499871 -0.023041 -0.023041 -0.028820 15 H 0.390094 -0.023041 0.499871 -0.023041 -0.028820 16 H 0.390094 -0.023041 -0.023041 0.499871 -0.028820 17 N 0.240711 -0.028820 -0.028820 -0.028820 6.780141 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 N 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.195741 0.000000 2 H 0.181676 0.000000 3 H 0.181676 0.000000 4 H 0.181676 0.000000 5 C -0.195741 0.000000 6 H 0.181676 0.000000 7 H 0.181676 0.000000 8 H 0.181676 0.000000 9 C -0.195741 0.000000 10 H 0.181676 0.000000 11 H 0.181676 0.000000 12 H 0.181676 0.000000 13 C -0.195741 0.000000 14 H 0.181676 0.000000 15 H 0.181676 0.000000 16 H 0.181676 0.000000 17 N -0.397150 0.000000 Sum of Mulliken charges = 1.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.349288 0.000000 5 C 0.349288 0.000000 9 C 0.349288 0.000000 13 C 0.349288 0.000000 17 N -0.397150 0.000000 APT charges: 1 1 C 0.190529 2 H 0.049952 3 H 0.049952 4 H 0.049952 5 C 0.190529 6 H 0.049952 7 H 0.049952 8 H 0.049952 9 C 0.190529 10 H 0.049952 11 H 0.049952 12 H 0.049952 13 C 0.190529 14 H 0.049952 15 H 0.049952 16 H 0.049952 17 N -0.361544 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340386 5 C 0.340386 9 C 0.340386 13 C 0.340386 17 N -0.361544 Electronic spatial extent (au): = 447.1380 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= -25.8362 YY= -25.8362 ZZ= -25.8362 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= 0.9917 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0904 YYYY= -181.0904 ZZZZ= -181.0904 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9772 XXZZ= -53.9772 YYZZ= -53.9772 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130866929044D+02 E-N=-9.116322545671D+02 KE= 2.120099079293D+02 Symmetry A KE= 8.621695370438D+01 Symmetry B1 KE= 4.193098474164D+01 Symmetry B2 KE= 4.193098474164D+01 Symmetry B3 KE= 4.193098474164D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648863 21.960531 2 (T2)--O -10.414379 15.884886 3 (T2)--O -10.414379 15.884886 4 (T2)--O -10.414379 15.884886 5 (A1)--O -10.414360 15.880957 6 (A1)--O -1.196518 1.779629 7 (T2)--O -0.925543 1.425127 8 (T2)--O -0.925543 1.425127 9 (T2)--O -0.925543 1.425127 10 (A1)--O -0.807471 1.477145 11 (T2)--O -0.698986 1.210037 12 (T2)--O -0.698986 1.210037 13 (T2)--O -0.698986 1.210037 14 (E)--O -0.622412 1.005108 15 (E)--O -0.622412 1.005108 16 (T1)--O -0.580276 1.123413 17 (T1)--O -0.580276 1.123413 18 (T1)--O -0.580276 1.123413 19 (T2)--O -0.579338 1.322029 20 (T2)--O -0.579338 1.322029 21 (T2)--O -0.579338 1.322029 22 (A1)--V -0.133003 1.097478 23 (A1)--V -0.068644 1.894081 24 (T2)--V -0.066630 1.237497 25 (T2)--V -0.066630 1.237497 26 (T2)--V -0.066630 1.237497 27 (T2)--V -0.026335 1.421475 28 (T2)--V -0.026335 1.421475 29 (T2)--V -0.026335 1.421475 30 (E)--V -0.011725 0.925566 31 (E)--V -0.011725 0.925566 32 (T2)--V -0.004229 1.251859 33 (T2)--V -0.004229 1.251859 34 (T2)--V -0.004229 1.251859 35 (T1)--V 0.038823 1.082583 36 (T1)--V 0.038823 1.082583 37 (T1)--V 0.038823 1.082583 38 (T2)--V 0.291592 1.860605 39 (T2)--V 0.291592 1.860605 40 (T2)--V 0.291592 1.860605 41 (E)--V 0.296821 1.612467 42 (E)--V 0.296821 1.612467 43 (A1)--V 0.371313 2.562731 44 (T2)--V 0.448525 1.799717 45 (T2)--V 0.448525 1.799717 46 (T2)--V 0.448525 1.799717 47 (T2)--V 0.548135 2.690355 48 (T2)--V 0.548135 2.690355 49 (T2)--V 0.548135 2.690355 50 (T1)--V 0.624881 2.186226 51 (T1)--V 0.624881 2.186226 52 (T1)--V 0.624881 2.186226 53 (T1)--V 0.678495 2.037363 54 (T1)--V 0.678495 2.037363 55 (T1)--V 0.678495 2.037363 56 (A1)--V 0.679578 2.465479 57 (A1)--V 0.729961 2.007974 58 (T2)--V 0.731173 2.542545 59 (T2)--V 0.731173 2.542545 60 (T2)--V 0.731173 2.542545 61 (E)--V 0.738147 2.409299 62 (E)--V 0.738147 2.409299 63 (T2)--V 0.779050 2.514956 64 (T2)--V 0.779050 2.514956 65 (T2)--V 0.779050 2.514956 66 (E)--V 1.035945 2.367019 67 (E)--V 1.035945 2.367019 68 (T2)--V 1.274844 2.475707 69 (T2)--V 1.274844 2.475707 70 (T2)--V 1.274844 2.475707 71 (T1)--V 1.302839 2.559877 72 (T1)--V 1.302839 2.559877 73 (T1)--V 1.302839 2.559877 74 (A1)--V 1.588112 3.270622 75 (T2)--V 1.618782 3.117281 76 (T2)--V 1.618782 3.117281 77 (T2)--V 1.618782 3.117281 78 (E)--V 1.638766 2.948258 79 (E)--V 1.638766 2.948258 80 (T2)--V 1.692566 3.373489 81 (T2)--V 1.692566 3.373489 82 (T2)--V 1.692566 3.373489 83 (T1)--V 1.822314 2.892532 84 (T1)--V 1.822314 2.892532 85 (T1)--V 1.822314 2.892532 86 (A2)--V 1.836654 2.834254 87 (T2)--V 1.868527 3.234717 88 (T2)--V 1.868527 3.234717 89 (T2)--V 1.868527 3.234717 90 (A1)--V 1.905929 3.698505 91 (T1)--V 1.913224 3.202659 92 (T1)--V 1.913224 3.202659 93 (T1)--V 1.913224 3.202659 94 (E)--V 1.923723 3.138742 95 (E)--V 1.923723 3.138742 96 (T2)--V 2.104887 3.465515 97 (T2)--V 2.104887 3.465515 98 (T2)--V 2.104887 3.465515 99 (T1)--V 2.217937 3.346862 100 (T1)--V 2.217937 3.346862 101 (T1)--V 2.217937 3.346862 102 (E)--V 2.406838 3.679253 103 (E)--V 2.406838 3.679253 104 (T2)--V 2.441379 3.629068 105 (T2)--V 2.441379 3.629068 106 (T2)--V 2.441379 3.629068 107 (A1)--V 2.472677 3.568996 108 (T2)--V 2.478539 3.767886 109 (T2)--V 2.478539 3.767886 110 (T2)--V 2.478539 3.767886 111 (T1)--V 2.663919 3.788248 112 (T1)--V 2.663919 3.788248 113 (T1)--V 2.663919 3.788248 114 (E)--V 2.712455 4.020450 115 (E)--V 2.712455 4.020450 116 (T2)--V 2.752659 4.202052 117 (T2)--V 2.752659 4.202052 118 (T2)--V 2.752659 4.202052 119 (A1)--V 2.959396 4.909132 120 (T2)--V 3.037181 4.950612 121 (T2)--V 3.037181 4.950612 122 (T2)--V 3.037181 4.950612 123 (T1)--V 3.205111 5.055921 124 (T1)--V 3.205111 5.055921 125 (T1)--V 3.205111 5.055921 126 (T2)--V 3.232992 5.098441 127 (T2)--V 3.232992 5.098441 128 (T2)--V 3.232992 5.098441 129 (E)--V 3.324520 5.146690 130 (E)--V 3.324520 5.146690 131 (A1)--V 3.963277 10.542205 132 (A1)--V 4.311281 10.094863 133 (T2)--V 4.331731 10.115379 134 (T2)--V 4.331731 10.115379 135 (T2)--V 4.331731 10.115379 Orbital energies and kinetic energies (beta): 1 2 1 (A1)--O -14.648863 21.960531 2 (T2)--O -10.414379 15.884886 3 (T2)--O -10.414379 15.884886 4 (T2)--O -10.414379 15.884886 5 (A1)--O -10.414360 15.880957 6 (A1)--O -1.196518 1.779629 7 (T2)--O -0.925543 1.425127 8 (T2)--O -0.925543 1.425127 9 (T2)--O -0.925543 1.425127 10 (A1)--O -0.807471 1.477145 11 (T2)--O -0.698986 1.210037 12 (T2)--O -0.698986 1.210037 13 (T2)--O -0.698986 1.210037 14 (E)--O -0.622412 1.005108 15 (E)--O -0.622412 1.005108 16 (T1)--O -0.580276 1.123413 17 (T1)--O -0.580276 1.123413 18 (T1)--O -0.580276 1.123413 19 (T2)--O -0.579338 1.322029 20 (T2)--O -0.579338 1.322029 21 (T2)--O -0.579338 1.322029 22 (A1)--V -0.133003 1.097478 23 (A1)--V -0.068644 1.894081 24 (T2)--V -0.066630 1.237497 25 (T2)--V -0.066630 1.237497 26 (T2)--V -0.066630 1.237497 27 (T2)--V -0.026335 1.421475 28 (T2)--V -0.026335 1.421475 29 (T2)--V -0.026335 1.421475 30 (E)--V -0.011725 0.925566 31 (E)--V -0.011725 0.925566 32 (T2)--V -0.004229 1.251859 33 (T2)--V -0.004229 1.251859 34 (T2)--V -0.004229 1.251859 35 (T1)--V 0.038823 1.082583 36 (T1)--V 0.038823 1.082583 37 (T1)--V 0.038823 1.082583 38 (T2)--V 0.291592 1.860605 39 (T2)--V 0.291592 1.860605 40 (T2)--V 0.291592 1.860605 41 (E)--V 0.296821 1.612467 42 (E)--V 0.296821 1.612467 43 (A1)--V 0.371313 2.562731 44 (T2)--V 0.448525 1.799717 45 (T2)--V 0.448525 1.799717 46 (T2)--V 0.448525 1.799717 47 (T2)--V 0.548135 2.690355 48 (T2)--V 0.548135 2.690355 49 (T2)--V 0.548135 2.690355 50 (T1)--V 0.624881 2.186226 51 (T1)--V 0.624881 2.186226 52 (T1)--V 0.624881 2.186226 53 (T1)--V 0.678495 2.037363 54 (T1)--V 0.678495 2.037363 55 (T1)--V 0.678495 2.037363 56 (A1)--V 0.679578 2.465479 57 (A1)--V 0.729961 2.007974 58 (T2)--V 0.731173 2.542545 59 (T2)--V 0.731173 2.542545 60 (T2)--V 0.731173 2.542545 61 (E)--V 0.738147 2.409299 62 (E)--V 0.738147 2.409299 63 (T2)--V 0.779050 2.514956 64 (T2)--V 0.779050 2.514956 65 (T2)--V 0.779050 2.514956 66 (E)--V 1.035945 2.367019 67 (E)--V 1.035945 2.367019 68 (T2)--V 1.274844 2.475707 69 (T2)--V 1.274844 2.475707 70 (T2)--V 1.274844 2.475707 71 (T1)--V 1.302839 2.559877 72 (T1)--V 1.302839 2.559877 73 (T1)--V 1.302839 2.559877 74 (A1)--V 1.588112 3.270622 75 (T2)--V 1.618782 3.117281 76 (T2)--V 1.618782 3.117281 77 (T2)--V 1.618782 3.117281 78 (E)--V 1.638766 2.948258 79 (E)--V 1.638766 2.948258 80 (T2)--V 1.692566 3.373489 81 (T2)--V 1.692566 3.373489 82 (T2)--V 1.692566 3.373489 83 (T1)--V 1.822314 2.892532 84 (T1)--V 1.822314 2.892532 85 (T1)--V 1.822314 2.892532 86 (A2)--V 1.836654 2.834254 87 (T2)--V 1.868527 3.234717 88 (T2)--V 1.868527 3.234717 89 (T2)--V 1.868527 3.234717 90 (A1)--V 1.905929 3.698505 91 (T1)--V 1.913224 3.202659 92 (T1)--V 1.913224 3.202659 93 (T1)--V 1.913224 3.202659 94 (E)--V 1.923723 3.138742 95 (E)--V 1.923723 3.138742 96 (T2)--V 2.104887 3.465515 97 (T2)--V 2.104887 3.465515 98 (T2)--V 2.104887 3.465515 99 (T1)--V 2.217937 3.346862 100 (T1)--V 2.217937 3.346862 101 (T1)--V 2.217937 3.346862 102 (E)--V 2.406838 3.679253 103 (E)--V 2.406838 3.679253 104 (T2)--V 2.441379 3.629068 105 (T2)--V 2.441379 3.629068 106 (T2)--V 2.441379 3.629068 107 (A1)--V 2.472677 3.568996 108 (T2)--V 2.478539 3.767886 109 (T2)--V 2.478539 3.767886 110 (T2)--V 2.478539 3.767886 111 (T1)--V 2.663919 3.788248 112 (T1)--V 2.663919 3.788248 113 (T1)--V 2.663919 3.788248 114 (E)--V 2.712455 4.020450 115 (E)--V 2.712455 4.020450 116 (T2)--V 2.752659 4.202052 117 (T2)--V 2.752659 4.202052 118 (T2)--V 2.752659 4.202052 119 (A1)--V 2.959396 4.909132 120 (T2)--V 3.037181 4.950612 121 (T2)--V 3.037181 4.950612 122 (T2)--V 3.037181 4.950612 123 (T1)--V 3.205111 5.055921 124 (T1)--V 3.205111 5.055921 125 (T1)--V 3.205111 5.055921 126 (T2)--V 3.232992 5.098441 127 (T2)--V 3.232992 5.098441 128 (T2)--V 3.232992 5.098441 129 (E)--V 3.324520 5.146690 130 (E)--V 3.324520 5.146690 131 (A1)--V 3.963277 10.542205 132 (A1)--V 4.311281 10.094863 133 (T2)--V 4.331731 10.115379 134 (T2)--V 4.331731 10.115379 135 (T2)--V 4.331731 10.115379 Total kinetic energy from orbitals= 2.120099079293D+02 Exact polarizability: 47.623 0.000 47.623 0.000 0.000 47.623 Approx polarizability: 63.546 0.000 63.546 0.000 0.000 63.546 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 C(13) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 C(13) 0.00000 0.00000 0.00000 0.00000 10 H(1) 0.00000 0.00000 0.00000 0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 H(1) 0.00000 0.00000 0.00000 0.00000 13 C(13) 0.00000 0.00000 0.00000 0.00000 14 H(1) 0.00000 0.00000 0.00000 0.00000 15 H(1) 0.00000 0.00000 0.00000 0.00000 16 H(1) 0.00000 0.00000 0.00000 0.00000 17 N(14) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 13 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 14 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 15 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 16 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 17 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [N(CH3)4]+ freq Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 2 C 1 S Val( 2S) 1.11517 3 C 1 S Ryd( 3S) 0.00132 4 C 1 S Ryd( 4S) 0.00001 5 C 1 px Val( 2p) 1.11816 6 C 1 px Ryd( 3p) 0.00313 7 C 1 py Val( 2p) 1.11816 8 C 1 py Ryd( 3p) 0.00313 9 C 1 pz Val( 2p) 1.11816 10 C 1 pz Ryd( 3p) 0.00313 11 C 1 dxy Ryd( 3d) 0.00114 12 C 1 dxz Ryd( 3d) 0.00114 13 C 1 dyz Ryd( 3d) 0.00114 14 C 1 dx2y2 Ryd( 3d) 0.00017 15 C 1 dz2 Ryd( 3d) 0.00017 16 H 2 S Val( 1S) 0.72986 17 H 2 S Ryd( 2S) 0.00050 18 H 2 px Ryd( 2p) 0.00012 19 H 2 py Ryd( 2p) 0.00019 20 H 2 pz Ryd( 2p) 0.00019 21 H 3 S Val( 1S) 0.72986 22 H 3 S Ryd( 2S) 0.00050 23 H 3 px Ryd( 2p) 0.00019 24 H 3 py Ryd( 2p) 0.00012 25 H 3 pz Ryd( 2p) 0.00019 26 H 4 S Val( 1S) 0.72986 27 H 4 S Ryd( 2S) 0.00050 28 H 4 px Ryd( 2p) 0.00019 29 H 4 py Ryd( 2p) 0.00019 30 H 4 pz Ryd( 2p) 0.00012 31 C 5 S Cor( 1S) 1.99947 32 C 5 S Val( 2S) 1.11517 33 C 5 S Ryd( 3S) 0.00132 34 C 5 S Ryd( 4S) 0.00001 35 C 5 px Val( 2p) 1.11816 36 C 5 px Ryd( 3p) 0.00313 37 C 5 py Val( 2p) 1.11816 38 C 5 py Ryd( 3p) 0.00313 39 C 5 pz Val( 2p) 1.11816 40 C 5 pz Ryd( 3p) 0.00313 41 C 5 dxy Ryd( 3d) 0.00114 42 C 5 dxz Ryd( 3d) 0.00114 43 C 5 dyz Ryd( 3d) 0.00114 44 C 5 dx2y2 Ryd( 3d) 0.00017 45 C 5 dz2 Ryd( 3d) 0.00017 46 H 6 S Val( 1S) 0.72986 47 H 6 S Ryd( 2S) 0.00050 48 H 6 px Ryd( 2p) 0.00019 49 H 6 py Ryd( 2p) 0.00012 50 H 6 pz Ryd( 2p) 0.00019 51 H 7 S Val( 1S) 0.72986 52 H 7 S Ryd( 2S) 0.00050 53 H 7 px Ryd( 2p) 0.00019 54 H 7 py Ryd( 2p) 0.00019 55 H 7 pz Ryd( 2p) 0.00012 56 H 8 S Val( 1S) 0.72986 57 H 8 S Ryd( 2S) 0.00050 58 H 8 px Ryd( 2p) 0.00012 59 H 8 py Ryd( 2p) 0.00019 60 H 8 pz Ryd( 2p) 0.00019 61 C 9 S Cor( 1S) 1.99947 62 C 9 S Val( 2S) 1.11517 63 C 9 S Ryd( 3S) 0.00132 64 C 9 S Ryd( 4S) 0.00001 65 C 9 px Val( 2p) 1.11816 66 C 9 px Ryd( 3p) 0.00313 67 C 9 py Val( 2p) 1.11816 68 C 9 py Ryd( 3p) 0.00313 69 C 9 pz Val( 2p) 1.11816 70 C 9 pz Ryd( 3p) 0.00313 71 C 9 dxy Ryd( 3d) 0.00114 72 C 9 dxz Ryd( 3d) 0.00114 73 C 9 dyz Ryd( 3d) 0.00114 74 C 9 dx2y2 Ryd( 3d) 0.00017 75 C 9 dz2 Ryd( 3d) 0.00017 76 H 10 S Val( 1S) 0.72986 77 H 10 S Ryd( 2S) 0.00050 78 H 10 px Ryd( 2p) 0.00012 79 H 10 py Ryd( 2p) 0.00019 80 H 10 pz Ryd( 2p) 0.00019 81 H 11 S Val( 1S) 0.72986 82 H 11 S Ryd( 2S) 0.00050 83 H 11 px Ryd( 2p) 0.00019 84 H 11 py Ryd( 2p) 0.00012 85 H 11 pz Ryd( 2p) 0.00019 86 H 12 S Val( 1S) 0.72986 87 H 12 S Ryd( 2S) 0.00050 88 H 12 px Ryd( 2p) 0.00019 89 H 12 py Ryd( 2p) 0.00019 90 H 12 pz Ryd( 2p) 0.00012 91 C 13 S Cor( 1S) 1.99947 92 C 13 S Val( 2S) 1.11517 93 C 13 S Ryd( 3S) 0.00132 94 C 13 S Ryd( 4S) 0.00001 95 C 13 px Val( 2p) 1.11816 96 C 13 px Ryd( 3p) 0.00313 97 C 13 py Val( 2p) 1.11816 98 C 13 py Ryd( 3p) 0.00313 99 C 13 pz Val( 2p) 1.11816 100 C 13 pz Ryd( 3p) 0.00313 101 C 13 dxy Ryd( 3d) 0.00114 102 C 13 dxz Ryd( 3d) 0.00114 103 C 13 dyz Ryd( 3d) 0.00114 104 C 13 dx2y2 Ryd( 3d) 0.00017 105 C 13 dz2 Ryd( 3d) 0.00017 106 H 14 S Val( 1S) 0.72986 107 H 14 S Ryd( 2S) 0.00050 108 H 14 px Ryd( 2p) 0.00012 109 H 14 py Ryd( 2p) 0.00019 110 H 14 pz Ryd( 2p) 0.00019 111 H 15 S Val( 1S) 0.72986 112 H 15 S Ryd( 2S) 0.00050 113 H 15 px Ryd( 2p) 0.00019 114 H 15 py Ryd( 2p) 0.00012 115 H 15 pz Ryd( 2p) 0.00019 116 H 16 S Val( 1S) 0.72986 117 H 16 S Ryd( 2S) 0.00050 118 H 16 px Ryd( 2p) 0.00019 119 H 16 py Ryd( 2p) 0.00019 120 H 16 pz Ryd( 2p) 0.00012 121 N 17 S Cor( 1S) 1.99950 122 N 17 S Val( 2S) 1.25366 123 N 17 S Ryd( 3S) 0.00062 124 N 17 S Ryd( 4S) 0.00000 125 N 17 px Val( 2p) 1.34537 126 N 17 px Ryd( 3p) 0.00024 127 N 17 py Val( 2p) 1.34537 128 N 17 py Ryd( 3p) 0.00024 129 N 17 pz Val( 2p) 1.34537 130 N 17 pz Ryd( 3p) 0.00024 131 N 17 dxy Ryd( 3d) 0.00106 132 N 17 dxz Ryd( 3d) 0.00106 133 N 17 dyz Ryd( 3d) 0.00106 134 N 17 dx2y2 Ryd( 3d) 0.00070 135 N 17 dz2 Ryd( 3d) 0.00070 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48361 1.99947 4.46964 0.01450 6.48361 H 2 0.26913 0.00000 0.72986 0.00100 0.73087 H 3 0.26913 0.00000 0.72986 0.00100 0.73087 H 4 0.26913 0.00000 0.72986 0.00100 0.73087 C 5 -0.48361 1.99947 4.46964 0.01450 6.48361 H 6 0.26913 0.00000 0.72986 0.00100 0.73087 H 7 0.26913 0.00000 0.72986 0.00100 0.73087 H 8 0.26913 0.00000 0.72986 0.00100 0.73087 C 9 -0.48361 1.99947 4.46964 0.01450 6.48361 H 10 0.26913 0.00000 0.72986 0.00100 0.73087 H 11 0.26913 0.00000 0.72986 0.00100 0.73087 H 12 0.26913 0.00000 0.72986 0.00100 0.73087 C 13 -0.48361 1.99947 4.46964 0.01450 6.48361 H 14 0.26913 0.00000 0.72986 0.00100 0.73087 H 15 0.26913 0.00000 0.72986 0.00100 0.73087 H 16 0.26913 0.00000 0.72986 0.00100 0.73087 N 17 -0.29516 1.99950 5.28975 0.00591 7.29516 ======================================================================= * Total * 1.00000 9.99736 31.92670 0.07594 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92670 ( 99.7709% of 32) Natural Minimal Basis 41.92406 ( 99.8192% of 42) Natural Rydberg Basis 0.07594 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99973 -10.29171 2 C 1 S Val( 2S) 0.55758 -0.47644 3 C 1 S Ryd( 3S) 0.00066 1.10818 4 C 1 S Ryd( 4S) 0.00001 4.13179 5 C 1 px Val( 2p) 0.55908 -0.28840 6 C 1 px Ryd( 3p) 0.00157 0.48246 7 C 1 py Val( 2p) 0.55908 -0.28840 8 C 1 py Ryd( 3p) 0.00157 0.48246 9 C 1 pz Val( 2p) 0.55908 -0.28840 10 C 1 pz Ryd( 3p) 0.00157 0.48246 11 C 1 dxy Ryd( 3d) 0.00057 2.26493 12 C 1 dxz Ryd( 3d) 0.00057 2.26493 13 C 1 dyz Ryd( 3d) 0.00057 2.26493 14 C 1 dx2y2 Ryd( 3d) 0.00008 1.85414 15 C 1 dz2 Ryd( 3d) 0.00008 1.85414 16 H 2 S Val( 1S) 0.36493 -0.09197 17 H 2 S Ryd( 2S) 0.00025 0.47457 18 H 2 px Ryd( 2p) 0.00006 2.35309 19 H 2 py Ryd( 2p) 0.00009 2.37459 20 H 2 pz Ryd( 2p) 0.00009 2.37459 21 H 3 S Val( 1S) 0.36493 -0.09197 22 H 3 S Ryd( 2S) 0.00025 0.47457 23 H 3 px Ryd( 2p) 0.00009 2.37459 24 H 3 py Ryd( 2p) 0.00006 2.35309 25 H 3 pz Ryd( 2p) 0.00009 2.37459 26 H 4 S Val( 1S) 0.36493 -0.09197 27 H 4 S Ryd( 2S) 0.00025 0.47457 28 H 4 px Ryd( 2p) 0.00009 2.37459 29 H 4 py Ryd( 2p) 0.00009 2.37459 30 H 4 pz Ryd( 2p) 0.00006 2.35309 31 C 5 S Cor( 1S) 0.99973 -10.29171 32 C 5 S Val( 2S) 0.55758 -0.47644 33 C 5 S Ryd( 3S) 0.00066 1.10818 34 C 5 S Ryd( 4S) 0.00001 4.13179 35 C 5 px Val( 2p) 0.55908 -0.28840 36 C 5 px Ryd( 3p) 0.00157 0.48246 37 C 5 py Val( 2p) 0.55908 -0.28840 38 C 5 py Ryd( 3p) 0.00157 0.48246 39 C 5 pz Val( 2p) 0.55908 -0.28840 40 C 5 pz Ryd( 3p) 0.00157 0.48246 41 C 5 dxy Ryd( 3d) 0.00057 2.26493 42 C 5 dxz Ryd( 3d) 0.00057 2.26493 43 C 5 dyz Ryd( 3d) 0.00057 2.26493 44 C 5 dx2y2 Ryd( 3d) 0.00008 1.85414 45 C 5 dz2 Ryd( 3d) 0.00008 1.85414 46 H 6 S Val( 1S) 0.36493 -0.09197 47 H 6 S Ryd( 2S) 0.00025 0.47457 48 H 6 px Ryd( 2p) 0.00009 2.37459 49 H 6 py Ryd( 2p) 0.00006 2.35309 50 H 6 pz Ryd( 2p) 0.00009 2.37459 51 H 7 S Val( 1S) 0.36493 -0.09197 52 H 7 S Ryd( 2S) 0.00025 0.47457 53 H 7 px Ryd( 2p) 0.00009 2.37459 54 H 7 py Ryd( 2p) 0.00009 2.37459 55 H 7 pz Ryd( 2p) 0.00006 2.35309 56 H 8 S Val( 1S) 0.36493 -0.09197 57 H 8 S Ryd( 2S) 0.00025 0.47457 58 H 8 px Ryd( 2p) 0.00006 2.35309 59 H 8 py Ryd( 2p) 0.00009 2.37459 60 H 8 pz Ryd( 2p) 0.00009 2.37459 61 C 9 S Cor( 1S) 0.99973 -10.29171 62 C 9 S Val( 2S) 0.55758 -0.47644 63 C 9 S Ryd( 3S) 0.00066 1.10818 64 C 9 S Ryd( 4S) 0.00001 4.13179 65 C 9 px Val( 2p) 0.55908 -0.28840 66 C 9 px Ryd( 3p) 0.00157 0.48246 67 C 9 py Val( 2p) 0.55908 -0.28840 68 C 9 py Ryd( 3p) 0.00157 0.48246 69 C 9 pz Val( 2p) 0.55908 -0.28840 70 C 9 pz Ryd( 3p) 0.00157 0.48246 71 C 9 dxy Ryd( 3d) 0.00057 2.26493 72 C 9 dxz Ryd( 3d) 0.00057 2.26493 73 C 9 dyz Ryd( 3d) 0.00057 2.26493 74 C 9 dx2y2 Ryd( 3d) 0.00008 1.85414 75 C 9 dz2 Ryd( 3d) 0.00008 1.85414 76 H 10 S Val( 1S) 0.36493 -0.09197 77 H 10 S Ryd( 2S) 0.00025 0.47457 78 H 10 px Ryd( 2p) 0.00006 2.35309 79 H 10 py Ryd( 2p) 0.00009 2.37459 80 H 10 pz Ryd( 2p) 0.00009 2.37459 81 H 11 S Val( 1S) 0.36493 -0.09197 82 H 11 S Ryd( 2S) 0.00025 0.47457 83 H 11 px Ryd( 2p) 0.00009 2.37459 84 H 11 py Ryd( 2p) 0.00006 2.35309 85 H 11 pz Ryd( 2p) 0.00009 2.37459 86 H 12 S Val( 1S) 0.36493 -0.09197 87 H 12 S Ryd( 2S) 0.00025 0.47457 88 H 12 px Ryd( 2p) 0.00009 2.37459 89 H 12 py Ryd( 2p) 0.00009 2.37459 90 H 12 pz Ryd( 2p) 0.00006 2.35309 91 C 13 S Cor( 1S) 0.99973 -10.29171 92 C 13 S Val( 2S) 0.55758 -0.47644 93 C 13 S Ryd( 3S) 0.00066 1.10818 94 C 13 S Ryd( 4S) 0.00001 4.13179 95 C 13 px Val( 2p) 0.55908 -0.28840 96 C 13 px Ryd( 3p) 0.00157 0.48246 97 C 13 py Val( 2p) 0.55908 -0.28840 98 C 13 py Ryd( 3p) 0.00157 0.48246 99 C 13 pz Val( 2p) 0.55908 -0.28840 100 C 13 pz Ryd( 3p) 0.00157 0.48246 101 C 13 dxy Ryd( 3d) 0.00057 2.26493 102 C 13 dxz Ryd( 3d) 0.00057 2.26493 103 C 13 dyz Ryd( 3d) 0.00057 2.26493 104 C 13 dx2y2 Ryd( 3d) 0.00008 1.85414 105 C 13 dz2 Ryd( 3d) 0.00008 1.85414 106 H 14 S Val( 1S) 0.36493 -0.09197 107 H 14 S Ryd( 2S) 0.00025 0.47457 108 H 14 px Ryd( 2p) 0.00006 2.35309 109 H 14 py Ryd( 2p) 0.00009 2.37459 110 H 14 pz Ryd( 2p) 0.00009 2.37459 111 H 15 S Val( 1S) 0.36493 -0.09197 112 H 15 S Ryd( 2S) 0.00025 0.47457 113 H 15 px Ryd( 2p) 0.00009 2.37459 114 H 15 py Ryd( 2p) 0.00006 2.35309 115 H 15 pz Ryd( 2p) 0.00009 2.37459 116 H 16 S Val( 1S) 0.36493 -0.09197 117 H 16 S Ryd( 2S) 0.00025 0.47457 118 H 16 px Ryd( 2p) 0.00009 2.37459 119 H 16 py Ryd( 2p) 0.00009 2.37459 120 H 16 pz Ryd( 2p) 0.00006 2.35309 121 N 17 S Cor( 1S) 0.99975 -14.47975 122 N 17 S Val( 2S) 0.62683 -0.81912 123 N 17 S Ryd( 3S) 0.00031 1.57266 124 N 17 S Ryd( 4S) 0.00000 3.84422 125 N 17 px Val( 2p) 0.67268 -0.49716 126 N 17 px Ryd( 3p) 0.00012 0.77521 127 N 17 py Val( 2p) 0.67268 -0.49716 128 N 17 py Ryd( 3p) 0.00012 0.77521 129 N 17 pz Val( 2p) 0.67268 -0.49716 130 N 17 pz Ryd( 3p) 0.00012 0.77521 131 N 17 dxy Ryd( 3d) 0.00053 2.14135 132 N 17 dxz Ryd( 3d) 0.00053 2.14135 133 N 17 dyz Ryd( 3d) 0.00053 2.14135 134 N 17 dx2y2 Ryd( 3d) 0.00035 1.71279 135 N 17 dz2 Ryd( 3d) 0.00035 1.71279 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24180 0.99973 2.23482 0.00725 3.24180 H 2 0.13457 0.00000 0.36493 0.00050 0.36543 H 3 0.13457 0.00000 0.36493 0.00050 0.36543 H 4 0.13457 0.00000 0.36493 0.00050 0.36543 C 5 -0.24180 0.99973 2.23482 0.00725 3.24180 H 6 0.13457 0.00000 0.36493 0.00050 0.36543 H 7 0.13457 0.00000 0.36493 0.00050 0.36543 H 8 0.13457 0.00000 0.36493 0.00050 0.36543 C 9 -0.24180 0.99973 2.23482 0.00725 3.24180 H 10 0.13457 0.00000 0.36493 0.00050 0.36543 H 11 0.13457 0.00000 0.36493 0.00050 0.36543 H 12 0.13457 0.00000 0.36493 0.00050 0.36543 C 13 -0.24180 0.99973 2.23482 0.00725 3.24180 H 14 0.13457 0.00000 0.36493 0.00050 0.36543 H 15 0.13457 0.00000 0.36493 0.00050 0.36543 H 16 0.13457 0.00000 0.36493 0.00050 0.36543 N 17 -0.14758 0.99975 2.64488 0.00295 3.64758 ======================================================================= * Total * 0.50000 4.99868 15.96335 0.03797 21.00000 Natural Population -------------------------------------------------------- Core 4.99868 ( 99.9736% of 5) Valence 15.96335 ( 99.7709% of 16) Natural Minimal Basis 20.96203 ( 99.8192% of 21) Natural Rydberg Basis 0.03797 ( 0.1808% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.56)2p( 1.68) H 2 1S( 0.36) H 3 1S( 0.36) H 4 1S( 0.36) C 5 [core]2S( 0.56)2p( 1.68) H 6 1S( 0.36) H 7 1S( 0.36) H 8 1S( 0.36) C 9 [core]2S( 0.56)2p( 1.68) H 10 1S( 0.36) H 11 1S( 0.36) H 12 1S( 0.36) C 13 [core]2S( 0.56)2p( 1.68) H 14 1S( 0.36) H 15 1S( 0.36) H 16 1S( 0.36) N 17 [core]2S( 0.63)2p( 2.02) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.91479 0.08521 5 16 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.99867 ( 99.973% of 5) Valence Lewis 15.91611 ( 99.476% of 16) ================== ============================ Total Lewis 20.91479 ( 99.594% of 21) ----------------------------------------------------- Valence non-Lewis 0.06360 ( 0.303% of 21) Rydberg non-Lewis 0.02161 ( 0.103% of 21) ================== ============================ Total non-Lewis 0.08521 ( 0.406% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99559) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.5151 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 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 2. (0.99559) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.4844 0.0069 -0.5151 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 3. (0.99559) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 -0.5151 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 4. (0.99226) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -0.0237 0.0026 -0.5128 -0.0218 -0.5128 -0.0218 -0.5128 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 5. (0.99559) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.4844 0.0069 -0.5151 0.0246 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (0.99559) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 0.5151 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (0.99559) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.5151 0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (0.99226) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -0.0237 0.0026 0.5128 0.0218 0.5128 0.0218 -0.5128 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 9. (0.99559) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.5151 -0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 10. (0.99559) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.4844 0.0069 0.5151 -0.0246 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 11. (0.99559) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.4844 0.0069 -0.4844 -0.0069 -0.5151 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 12. (0.99226) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -0.0237 0.0026 0.5128 0.0218 -0.5128 -0.0218 0.5128 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 13. (0.99559) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.5151 -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 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 14. (0.99559) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.4844 0.0069 0.5151 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 15. (0.99559) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.4844 0.0069 -0.4844 -0.0069 0.5151 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 16. (0.99226) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -0.0237 0.0026 -0.5128 -0.0218 0.5128 0.0218 0.5128 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 17. (0.99973) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.99973) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99973) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.99973) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.99975) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00152) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1956 -0.0030 23. (0.00152) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1956 24. (0.00072) RY*( 3) C 1 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0072 -0.0253 0.3508 -0.0253 0.3508 -0.0253 0.3508 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00013) RY*( 4) C 1 s( 36.89%)p 1.64( 60.45%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1911 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0942 0.0942 0.0942 0.0000 0.0000 26. (0.00000) RY*( 5) C 1 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 27. (0.00001) RY*( 6) C 1 s( 1.33%)p 3.33( 4.44%)d70.68( 94.22%) 28. (0.00001) RY*( 7) C 1 s( 1.35%)p 3.27( 4.43%)d69.66( 94.22%) 29. (0.00001) RY*( 8) C 1 s( 1.47%)p 2.95( 4.33%)d64.25( 94.21%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 31. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 3.58%)d26.90( 96.41%) 32. (0.00025) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0198 0.0296 0.0296 33. (0.00002) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00003) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00025) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0296 -0.0198 0.0296 37. (0.00002) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00003) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00025) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0296 0.0296 -0.0198 41. (0.00003) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00002) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00152) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1956 0.0030 45. (0.00152) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1956 46. (0.00072) RY*( 3) C 5 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0072 0.0253 -0.3508 0.0253 -0.3508 -0.0253 0.3508 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00013) RY*( 4) C 5 s( 36.89%)p 1.64( 60.45%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1911 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0942 -0.0942 -0.0942 0.0000 0.0000 48. (0.00000) RY*( 5) C 5 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 49. (0.00001) RY*( 6) C 5 s( 1.33%)p 3.33( 4.44%)d70.68( 94.22%) 50. (0.00001) RY*( 7) C 5 s( 1.35%)p 3.27( 4.43%)d69.66( 94.22%) 51. (0.00001) RY*( 8) C 5 s( 1.47%)p 2.95( 4.33%)d64.25( 94.21%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 53. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 3.58%)d26.90( 96.41%) 54. (0.00025) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0296 0.0198 0.0296 55. (0.00002) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00003) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00025) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0296 -0.0296 -0.0198 59. (0.00003) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00002) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00025) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0198 -0.0296 0.0296 63. (0.00002) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00003) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00152) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1956 -0.0030 67. (0.00152) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1956 68. (0.00072) RY*( 3) C 9 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0072 0.0253 -0.3508 -0.0253 0.3508 0.0253 -0.3508 -0.0760 0.0760 -0.0760 0.0000 0.0000 69. (0.00013) RY*( 4) C 9 s( 36.89%)p 1.64( 60.45%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1911 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0942 0.0942 -0.0942 0.0000 0.0000 70. (0.00000) RY*( 5) C 9 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 71. (0.00001) RY*( 6) C 9 s( 1.33%)p 3.33( 4.44%)d70.68( 94.22%) 72. (0.00001) RY*( 7) C 9 s( 1.35%)p 3.27( 4.43%)d69.66( 94.22%) 73. (0.00001) RY*( 8) C 9 s( 1.47%)p 2.95( 4.33%)d64.25( 94.21%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 75. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 3.58%)d26.90( 96.41%) 76. (0.00025) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0198 0.0296 -0.0296 77. (0.00002) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00003) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00025) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0296 -0.0198 -0.0296 81. (0.00002) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00003) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00025) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0296 0.0296 0.0198 85. (0.00003) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00002) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00152) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1956 0.0030 89. (0.00152) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1956 90. (0.00072) RY*( 3) C 13 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0072 -0.0253 0.3508 0.0253 -0.3508 0.0253 -0.3508 -0.0760 -0.0760 0.0760 0.0000 0.0000 91. (0.00013) RY*( 4) C 13 s( 36.89%)p 1.64( 60.45%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1911 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0942 -0.0942 0.0942 0.0000 0.0000 92. (0.00000) RY*( 5) C 13 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 93. (0.00001) RY*( 6) C 13 s( 1.33%)p 3.33( 4.44%)d70.68( 94.22%) 94. (0.00001) RY*( 7) C 13 s( 1.35%)p 3.27( 4.43%)d69.66( 94.22%) 95. (0.00001) RY*( 8) C 13 s( 1.47%)p 2.95( 4.33%)d64.25( 94.21%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 97. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 3.58%)d26.90( 96.41%) 98. (0.00025) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0198 -0.0296 -0.0296 99. (0.00002) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00003) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00025) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0296 0.0198 -0.0296 103. (0.00002) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00003) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00025) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0296 -0.0296 0.0198 107. (0.00003) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00002) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00035) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 111. (0.00035) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 112. (0.00031) RY*( 3) N 17 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. (0.00029) RY*( 4) N 17 s( 0.00%)p 1.00( 5.75%)d16.39( 94.25%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 114. (0.00029) RY*( 5) N 17 s( 0.00%)p 1.00( 5.75%)d16.39( 94.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2390 0.9708 0.0000 0.0000 0.0000 0.0000 115. (0.00029) RY*( 6) N 17 s( 0.00%)p 1.00( 5.75%)d16.39( 94.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2390 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 0.0000 116. (0.00011) RY*( 7) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.2389 0.0000 0.0000 0.0000 0.0000 117. (0.00011) RY*( 8) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2389 0.0000 0.0000 118. (0.00011) RY*( 9) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 0.0000 0.2389 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00229) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.5151 -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 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 121. (0.00229) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.4844 -0.0069 0.5151 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 122. (0.00229) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.4844 -0.0069 -0.4844 -0.0069 0.5151 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 123. (0.00902) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -0.0237 0.0026 -0.5128 -0.0218 -0.5128 -0.0218 -0.5128 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 124. (0.00229) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.4844 -0.0069 0.5151 -0.0246 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00229) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5151 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00229) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.5151 -0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.00902) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -0.0237 0.0026 0.5128 0.0218 0.5128 0.0218 -0.5128 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 128. (0.00229) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.5151 0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 129. (0.00229) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.4844 -0.0069 -0.5151 0.0246 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 130. (0.00229) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5151 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 131. (0.00902) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -0.0237 0.0026 0.5128 0.0218 -0.5128 -0.0218 0.5128 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 132. (0.00229) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.5151 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 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 133. (0.00229) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.4844 -0.0069 -0.5151 0.0246 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 134. (0.00229) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5151 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 135. (0.00902) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -0.0237 0.0026 -0.5128 -0.0218 0.5128 0.0218 0.5128 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 13 - N 17 1.31 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 17 1.31 0.77 0.040 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 17 1.31 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 0.64 1.60 0.041 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.47 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.49 1.60 0.035 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 0.54 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.33 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 9 - H 11 0.54 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.33 0.97 0.023 4. BD ( 1) C 1 - N 17 /132. BD*( 1) C 13 - H 14 0.54 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.33 0.97 0.023 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - N 17 1.31 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 1.31 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 1.31 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 0.64 1.60 0.041 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.49 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.47 1.60 0.035 8. BD ( 1) C 5 - N 17 /122. BD*( 1) C 1 - H 4 0.54 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.33 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 0.54 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.33 0.97 0.023 8. BD ( 1) C 5 - N 17 /133. BD*( 1) C 13 - H 15 0.54 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.33 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 1.31 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 1.31 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 1.31 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.47 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.49 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 0.64 1.60 0.041 12. BD ( 1) C 9 - N 17 /121. BD*( 1) C 1 - H 3 0.54 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.33 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 0.54 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.33 0.97 0.023 12. BD ( 1) C 9 - N 17 /134. BD*( 1) C 13 - H 16 0.54 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.33 0.97 0.023 13. BD ( 1) C 13 - H 14 /123. BD*( 1) C 1 - N 17 1.31 0.77 0.040 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 5 - N 17 1.31 0.77 0.040 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 1.31 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.49 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.47 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 0.64 1.60 0.041 16. BD ( 1) C 13 - N 17 /120. BD*( 1) C 1 - H 2 0.54 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.33 0.97 0.023 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 0.54 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.33 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 0.54 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.33 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.27 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.27 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.27 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.27 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.27 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.27 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.27 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.27 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.27 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.27 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.27 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.27 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.39 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.39 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.39 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.39 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 0.99559 -0.71135 135(v) 2. BD ( 1) C 1 - H 3 0.99559 -0.71135 131(v) 3. BD ( 1) C 1 - H 4 0.99559 -0.71135 127(v) 4. BD ( 1) C 1 - N 17 0.99226 -0.90700 45(v),125(v),129(v),132(v) 88(v),66(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 0.99559 -0.71135 135(v) 6. BD ( 1) C 5 - H 7 0.99559 -0.71135 123(v) 7. BD ( 1) C 5 - H 8 0.99559 -0.71135 131(v) 8. BD ( 1) C 5 - N 17 0.99226 -0.90700 23(v),122(v),128(v),133(v) 66(v),88(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 0.99559 -0.71135 127(v) 10. BD ( 1) C 9 - H 11 0.99559 -0.71135 123(v) 11. BD ( 1) C 9 - H 12 0.99559 -0.71135 135(v) 12. BD ( 1) C 9 - N 17 0.99226 -0.90700 89(v),121(v),126(v),134(v) 44(v),22(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 0.99559 -0.71135 123(v) 14. BD ( 1) C 13 - H 15 0.99559 -0.71135 127(v) 15. BD ( 1) C 13 - H 16 0.99559 -0.71135 131(v) 16. BD ( 1) C 13 - N 17 0.99226 -0.90700 67(v),120(v),124(v),130(v) 22(v),44(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 0.99973 -10.29157 32(v),36(v),40(v) 18. CR ( 1) C 5 0.99973 -10.29157 54(v),58(v),62(v) 19. CR ( 1) C 9 0.99973 -10.29157 76(v),80(v),84(v) 20. CR ( 1) C 13 0.99973 -10.29157 98(v),102(v),106(v) 21. CR ( 1) N 17 0.99975 -14.47989 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00152 0.69114 23. RY*( 2) C 1 0.00152 0.69114 24. RY*( 3) C 1 0.00072 0.91408 25. RY*( 4) C 1 0.00013 0.83250 26. RY*( 5) C 1 0.00000 3.92955 27. RY*( 6) C 1 0.00001 2.14735 28. RY*( 7) C 1 0.00001 2.14682 29. RY*( 8) C 1 0.00001 2.14308 30. RY*( 9) C 1 0.00001 1.83141 31. RY*( 10) C 1 0.00001 1.83140 32. RY*( 1) H 2 0.00025 0.46987 33. RY*( 2) H 2 0.00002 2.15971 34. RY*( 3) H 2 0.00003 2.17024 35. RY*( 4) H 2 0.00000 2.77199 36. RY*( 1) H 3 0.00025 0.46987 37. RY*( 2) H 3 0.00002 2.15971 38. RY*( 3) H 3 0.00003 2.17024 39. RY*( 4) H 3 0.00000 2.77199 40. RY*( 1) H 4 0.00025 0.46987 41. RY*( 2) H 4 0.00003 2.17024 42. RY*( 3) H 4 0.00002 2.15971 43. RY*( 4) H 4 0.00000 2.77199 44. RY*( 1) C 5 0.00152 0.69114 45. RY*( 2) C 5 0.00152 0.69114 46. RY*( 3) C 5 0.00072 0.91408 47. RY*( 4) C 5 0.00013 0.83250 48. RY*( 5) C 5 0.00000 3.92955 49. RY*( 6) C 5 0.00001 2.14735 50. RY*( 7) C 5 0.00001 2.14682 51. RY*( 8) C 5 0.00001 2.14308 52. RY*( 9) C 5 0.00001 1.83141 53. RY*( 10) C 5 0.00001 1.83140 54. RY*( 1) H 6 0.00025 0.46987 55. RY*( 2) H 6 0.00002 2.15971 56. RY*( 3) H 6 0.00003 2.17024 57. RY*( 4) H 6 0.00000 2.77199 58. RY*( 1) H 7 0.00025 0.46987 59. RY*( 2) H 7 0.00003 2.17024 60. RY*( 3) H 7 0.00002 2.15971 61. RY*( 4) H 7 0.00000 2.77199 62. RY*( 1) H 8 0.00025 0.46987 63. RY*( 2) H 8 0.00002 2.15971 64. RY*( 3) H 8 0.00003 2.17024 65. RY*( 4) H 8 0.00000 2.77199 66. RY*( 1) C 9 0.00152 0.69114 67. RY*( 2) C 9 0.00152 0.69114 68. RY*( 3) C 9 0.00072 0.91408 69. RY*( 4) C 9 0.00013 0.83250 70. RY*( 5) C 9 0.00000 3.92955 71. RY*( 6) C 9 0.00001 2.14735 72. RY*( 7) C 9 0.00001 2.14682 73. RY*( 8) C 9 0.00001 2.14308 74. RY*( 9) C 9 0.00001 1.83141 75. RY*( 10) C 9 0.00001 1.83140 76. RY*( 1) H 10 0.00025 0.46987 77. RY*( 2) H 10 0.00002 2.15971 78. RY*( 3) H 10 0.00003 2.17024 79. RY*( 4) H 10 0.00000 2.77199 80. RY*( 1) H 11 0.00025 0.46987 81. RY*( 2) H 11 0.00002 2.15971 82. RY*( 3) H 11 0.00003 2.17024 83. RY*( 4) H 11 0.00000 2.77199 84. RY*( 1) H 12 0.00025 0.46987 85. RY*( 2) H 12 0.00003 2.17024 86. RY*( 3) H 12 0.00002 2.15971 87. RY*( 4) H 12 0.00000 2.77199 88. RY*( 1) C 13 0.00152 0.69114 89. RY*( 2) C 13 0.00152 0.69114 90. RY*( 3) C 13 0.00072 0.91408 91. RY*( 4) C 13 0.00013 0.83250 92. RY*( 5) C 13 0.00000 3.92955 93. RY*( 6) C 13 0.00001 2.14735 94. RY*( 7) C 13 0.00001 2.14682 95. RY*( 8) C 13 0.00001 2.14308 96. RY*( 9) C 13 0.00001 1.83141 97. RY*( 10) C 13 0.00001 1.83140 98. RY*( 1) H 14 0.00025 0.46987 99. RY*( 2) H 14 0.00002 2.15971 100. RY*( 3) H 14 0.00003 2.17024 101. RY*( 4) H 14 0.00000 2.77199 102. RY*( 1) H 15 0.00025 0.46987 103. RY*( 2) H 15 0.00002 2.15971 104. RY*( 3) H 15 0.00003 2.17024 105. RY*( 4) H 15 0.00000 2.77199 106. RY*( 1) H 16 0.00025 0.46987 107. RY*( 2) H 16 0.00003 2.17024 108. RY*( 3) H 16 0.00002 2.15971 109. RY*( 4) H 16 0.00000 2.77199 110. RY*( 1) N 17 0.00035 1.71279 111. RY*( 2) N 17 0.00035 1.71279 112. RY*( 3) N 17 0.00031 1.57236 113. RY*( 4) N 17 0.00029 2.12434 114. RY*( 5) N 17 0.00029 2.12434 115. RY*( 6) N 17 0.00029 2.12434 116. RY*( 7) N 17 0.00011 0.78996 117. RY*( 8) N 17 0.00011 0.78996 118. RY*( 9) N 17 0.00011 0.78996 119. RY*( 10) N 17 0.00000 3.84422 120. BD*( 1) C 1 - H 2 0.00229 0.27765 121. BD*( 1) C 1 - H 3 0.00229 0.27765 122. BD*( 1) C 1 - H 4 0.00229 0.27765 123. BD*( 1) C 1 - N 17 0.00902 0.06160 124. BD*( 1) C 5 - H 6 0.00229 0.27765 125. BD*( 1) C 5 - H 7 0.00229 0.27765 126. BD*( 1) C 5 - H 8 0.00229 0.27765 127. BD*( 1) C 5 - N 17 0.00902 0.06160 128. BD*( 1) C 9 - H 10 0.00229 0.27765 129. BD*( 1) C 9 - H 11 0.00229 0.27765 130. BD*( 1) C 9 - H 12 0.00229 0.27765 131. BD*( 1) C 9 - N 17 0.00902 0.06160 132. BD*( 1) C 13 - H 14 0.00229 0.27765 133. BD*( 1) C 13 - H 15 0.00229 0.27765 134. BD*( 1) C 13 - H 16 0.00229 0.27765 135. BD*( 1) C 13 - N 17 0.00902 0.06160 ------------------------------- Total Lewis 20.91479 ( 99.5942%) Valence non-Lewis 0.06360 ( 0.3029%) Rydberg non-Lewis 0.02161 ( 0.1029%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99973 -10.29171 2 C 1 S Val( 2S) 0.55758 -0.47644 3 C 1 S Ryd( 3S) 0.00066 1.10818 4 C 1 S Ryd( 4S) 0.00001 4.13179 5 C 1 px Val( 2p) 0.55908 -0.28840 6 C 1 px Ryd( 3p) 0.00157 0.48246 7 C 1 py Val( 2p) 0.55908 -0.28840 8 C 1 py Ryd( 3p) 0.00157 0.48246 9 C 1 pz Val( 2p) 0.55908 -0.28840 10 C 1 pz Ryd( 3p) 0.00157 0.48246 11 C 1 dxy Ryd( 3d) 0.00057 2.26493 12 C 1 dxz Ryd( 3d) 0.00057 2.26493 13 C 1 dyz Ryd( 3d) 0.00057 2.26493 14 C 1 dx2y2 Ryd( 3d) 0.00008 1.85414 15 C 1 dz2 Ryd( 3d) 0.00008 1.85414 16 H 2 S Val( 1S) 0.36493 -0.09197 17 H 2 S Ryd( 2S) 0.00025 0.47457 18 H 2 px Ryd( 2p) 0.00006 2.35309 19 H 2 py Ryd( 2p) 0.00009 2.37459 20 H 2 pz Ryd( 2p) 0.00009 2.37459 21 H 3 S Val( 1S) 0.36493 -0.09197 22 H 3 S Ryd( 2S) 0.00025 0.47457 23 H 3 px Ryd( 2p) 0.00009 2.37459 24 H 3 py Ryd( 2p) 0.00006 2.35309 25 H 3 pz Ryd( 2p) 0.00009 2.37459 26 H 4 S Val( 1S) 0.36493 -0.09197 27 H 4 S Ryd( 2S) 0.00025 0.47457 28 H 4 px Ryd( 2p) 0.00009 2.37459 29 H 4 py Ryd( 2p) 0.00009 2.37459 30 H 4 pz Ryd( 2p) 0.00006 2.35309 31 C 5 S Cor( 1S) 0.99973 -10.29171 32 C 5 S Val( 2S) 0.55758 -0.47644 33 C 5 S Ryd( 3S) 0.00066 1.10818 34 C 5 S Ryd( 4S) 0.00001 4.13179 35 C 5 px Val( 2p) 0.55908 -0.28840 36 C 5 px Ryd( 3p) 0.00157 0.48246 37 C 5 py Val( 2p) 0.55908 -0.28840 38 C 5 py Ryd( 3p) 0.00157 0.48246 39 C 5 pz Val( 2p) 0.55908 -0.28840 40 C 5 pz Ryd( 3p) 0.00157 0.48246 41 C 5 dxy Ryd( 3d) 0.00057 2.26493 42 C 5 dxz Ryd( 3d) 0.00057 2.26493 43 C 5 dyz Ryd( 3d) 0.00057 2.26493 44 C 5 dx2y2 Ryd( 3d) 0.00008 1.85414 45 C 5 dz2 Ryd( 3d) 0.00008 1.85414 46 H 6 S Val( 1S) 0.36493 -0.09197 47 H 6 S Ryd( 2S) 0.00025 0.47457 48 H 6 px Ryd( 2p) 0.00009 2.37459 49 H 6 py Ryd( 2p) 0.00006 2.35309 50 H 6 pz Ryd( 2p) 0.00009 2.37459 51 H 7 S Val( 1S) 0.36493 -0.09197 52 H 7 S Ryd( 2S) 0.00025 0.47457 53 H 7 px Ryd( 2p) 0.00009 2.37459 54 H 7 py Ryd( 2p) 0.00009 2.37459 55 H 7 pz Ryd( 2p) 0.00006 2.35309 56 H 8 S Val( 1S) 0.36493 -0.09197 57 H 8 S Ryd( 2S) 0.00025 0.47457 58 H 8 px Ryd( 2p) 0.00006 2.35309 59 H 8 py Ryd( 2p) 0.00009 2.37459 60 H 8 pz Ryd( 2p) 0.00009 2.37459 61 C 9 S Cor( 1S) 0.99973 -10.29171 62 C 9 S Val( 2S) 0.55758 -0.47644 63 C 9 S Ryd( 3S) 0.00066 1.10818 64 C 9 S Ryd( 4S) 0.00001 4.13179 65 C 9 px Val( 2p) 0.55908 -0.28840 66 C 9 px Ryd( 3p) 0.00157 0.48246 67 C 9 py Val( 2p) 0.55908 -0.28840 68 C 9 py Ryd( 3p) 0.00157 0.48246 69 C 9 pz Val( 2p) 0.55908 -0.28840 70 C 9 pz Ryd( 3p) 0.00157 0.48246 71 C 9 dxy Ryd( 3d) 0.00057 2.26493 72 C 9 dxz Ryd( 3d) 0.00057 2.26493 73 C 9 dyz Ryd( 3d) 0.00057 2.26493 74 C 9 dx2y2 Ryd( 3d) 0.00008 1.85414 75 C 9 dz2 Ryd( 3d) 0.00008 1.85414 76 H 10 S Val( 1S) 0.36493 -0.09197 77 H 10 S Ryd( 2S) 0.00025 0.47457 78 H 10 px Ryd( 2p) 0.00006 2.35309 79 H 10 py Ryd( 2p) 0.00009 2.37459 80 H 10 pz Ryd( 2p) 0.00009 2.37459 81 H 11 S Val( 1S) 0.36493 -0.09197 82 H 11 S Ryd( 2S) 0.00025 0.47457 83 H 11 px Ryd( 2p) 0.00009 2.37459 84 H 11 py Ryd( 2p) 0.00006 2.35309 85 H 11 pz Ryd( 2p) 0.00009 2.37459 86 H 12 S Val( 1S) 0.36493 -0.09197 87 H 12 S Ryd( 2S) 0.00025 0.47457 88 H 12 px Ryd( 2p) 0.00009 2.37459 89 H 12 py Ryd( 2p) 0.00009 2.37459 90 H 12 pz Ryd( 2p) 0.00006 2.35309 91 C 13 S Cor( 1S) 0.99973 -10.29171 92 C 13 S Val( 2S) 0.55758 -0.47644 93 C 13 S Ryd( 3S) 0.00066 1.10818 94 C 13 S Ryd( 4S) 0.00001 4.13179 95 C 13 px Val( 2p) 0.55908 -0.28840 96 C 13 px Ryd( 3p) 0.00157 0.48246 97 C 13 py Val( 2p) 0.55908 -0.28840 98 C 13 py Ryd( 3p) 0.00157 0.48246 99 C 13 pz Val( 2p) 0.55908 -0.28840 100 C 13 pz Ryd( 3p) 0.00157 0.48246 101 C 13 dxy Ryd( 3d) 0.00057 2.26493 102 C 13 dxz Ryd( 3d) 0.00057 2.26493 103 C 13 dyz Ryd( 3d) 0.00057 2.26493 104 C 13 dx2y2 Ryd( 3d) 0.00008 1.85414 105 C 13 dz2 Ryd( 3d) 0.00008 1.85414 106 H 14 S Val( 1S) 0.36493 -0.09197 107 H 14 S Ryd( 2S) 0.00025 0.47457 108 H 14 px Ryd( 2p) 0.00006 2.35309 109 H 14 py Ryd( 2p) 0.00009 2.37459 110 H 14 pz Ryd( 2p) 0.00009 2.37459 111 H 15 S Val( 1S) 0.36493 -0.09197 112 H 15 S Ryd( 2S) 0.00025 0.47457 113 H 15 px Ryd( 2p) 0.00009 2.37459 114 H 15 py Ryd( 2p) 0.00006 2.35309 115 H 15 pz Ryd( 2p) 0.00009 2.37459 116 H 16 S Val( 1S) 0.36493 -0.09197 117 H 16 S Ryd( 2S) 0.00025 0.47457 118 H 16 px Ryd( 2p) 0.00009 2.37459 119 H 16 py Ryd( 2p) 0.00009 2.37459 120 H 16 pz Ryd( 2p) 0.00006 2.35309 121 N 17 S Cor( 1S) 0.99975 -14.47975 122 N 17 S Val( 2S) 0.62683 -0.81912 123 N 17 S Ryd( 3S) 0.00031 1.57266 124 N 17 S Ryd( 4S) 0.00000 3.84422 125 N 17 px Val( 2p) 0.67268 -0.49716 126 N 17 px Ryd( 3p) 0.00012 0.77521 127 N 17 py Val( 2p) 0.67268 -0.49716 128 N 17 py Ryd( 3p) 0.00012 0.77521 129 N 17 pz Val( 2p) 0.67268 -0.49716 130 N 17 pz Ryd( 3p) 0.00012 0.77521 131 N 17 dxy Ryd( 3d) 0.00053 2.14135 132 N 17 dxz Ryd( 3d) 0.00053 2.14135 133 N 17 dyz Ryd( 3d) 0.00053 2.14135 134 N 17 dx2y2 Ryd( 3d) 0.00035 1.71279 135 N 17 dz2 Ryd( 3d) 0.00035 1.71279 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24180 0.99973 2.23482 0.00725 3.24180 H 2 0.13457 0.00000 0.36493 0.00050 0.36543 H 3 0.13457 0.00000 0.36493 0.00050 0.36543 H 4 0.13457 0.00000 0.36493 0.00050 0.36543 C 5 -0.24180 0.99973 2.23482 0.00725 3.24180 H 6 0.13457 0.00000 0.36493 0.00050 0.36543 H 7 0.13457 0.00000 0.36493 0.00050 0.36543 H 8 0.13457 0.00000 0.36493 0.00050 0.36543 C 9 -0.24180 0.99973 2.23482 0.00725 3.24180 H 10 0.13457 0.00000 0.36493 0.00050 0.36543 H 11 0.13457 0.00000 0.36493 0.00050 0.36543 H 12 0.13457 0.00000 0.36493 0.00050 0.36543 C 13 -0.24180 0.99973 2.23482 0.00725 3.24180 H 14 0.13457 0.00000 0.36493 0.00050 0.36543 H 15 0.13457 0.00000 0.36493 0.00050 0.36543 H 16 0.13457 0.00000 0.36493 0.00050 0.36543 N 17 -0.14758 0.99975 2.64488 0.00295 3.64758 ======================================================================= * Total * 0.50000 4.99868 15.96335 0.03797 21.00000 Natural Population -------------------------------------------------------- Core 4.99868 ( 99.9736% of 5) Valence 15.96335 ( 99.7709% of 16) Natural Minimal Basis 20.96203 ( 99.8192% of 21) Natural Rydberg Basis 0.03797 ( 0.1808% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.56)2p( 1.68) H 2 1S( 0.36) H 3 1S( 0.36) H 4 1S( 0.36) C 5 [core]2S( 0.56)2p( 1.68) H 6 1S( 0.36) H 7 1S( 0.36) H 8 1S( 0.36) C 9 [core]2S( 0.56)2p( 1.68) H 10 1S( 0.36) H 11 1S( 0.36) H 12 1S( 0.36) C 13 [core]2S( 0.56)2p( 1.68) H 14 1S( 0.36) H 15 1S( 0.36) H 16 1S( 0.36) N 17 [core]2S( 0.63)2p( 2.02) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.91479 0.08521 5 16 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.99867 ( 99.973% of 5) Valence Lewis 15.91611 ( 99.476% of 16) ================== ============================ Total Lewis 20.91479 ( 99.594% of 21) ----------------------------------------------------- Valence non-Lewis 0.06360 ( 0.303% of 21) Rydberg non-Lewis 0.02161 ( 0.103% of 21) ================== ============================ Total non-Lewis 0.08521 ( 0.406% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99559) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.5151 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 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 2. (0.99559) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.4844 0.0069 -0.5151 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 3. (0.99559) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 -0.5151 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 4. (0.99226) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -0.0237 0.0026 -0.5128 -0.0218 -0.5128 -0.0218 -0.5128 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 5. (0.99559) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.4844 0.0069 -0.5151 0.0246 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (0.99559) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 0.5151 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (0.99559) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.5151 0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (0.99226) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -0.0237 0.0026 0.5128 0.0218 0.5128 0.0218 -0.5128 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 9. (0.99559) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.5151 -0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 10. (0.99559) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.4844 0.0069 0.5151 -0.0246 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 11. (0.99559) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.4844 0.0069 -0.4844 -0.0069 -0.5151 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 12. (0.99226) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -0.0237 0.0026 0.5128 0.0218 -0.5128 -0.0218 0.5128 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 13. (0.99559) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.5151 -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 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 14. (0.99559) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.4844 0.0069 0.5151 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 15. (0.99559) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.4844 0.0069 -0.4844 -0.0069 0.5151 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 16. (0.99226) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -0.0237 0.0026 -0.5128 -0.0218 0.5128 0.0218 0.5128 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 17. (0.99973) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.99973) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99973) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.99973) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.99975) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00152) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1956 -0.0030 23. (0.00152) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1956 24. (0.00072) RY*( 3) C 1 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0072 -0.0253 0.3508 -0.0253 0.3508 -0.0253 0.3508 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00013) RY*( 4) C 1 s( 36.89%)p 1.64( 60.45%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1911 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0942 0.0942 0.0942 0.0000 0.0000 26. (0.00000) RY*( 5) C 1 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 27. (0.00001) RY*( 6) C 1 s( 1.33%)p 3.33( 4.44%)d70.68( 94.22%) 28. (0.00001) RY*( 7) C 1 s( 1.35%)p 3.27( 4.43%)d69.66( 94.22%) 29. (0.00001) RY*( 8) C 1 s( 1.47%)p 2.95( 4.33%)d64.25( 94.21%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 31. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 3.58%)d26.90( 96.41%) 32. (0.00025) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0198 0.0296 0.0296 33. (0.00002) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00003) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00025) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0296 -0.0198 0.0296 37. (0.00002) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00003) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00025) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0296 0.0296 -0.0198 41. (0.00003) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00002) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00152) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1956 0.0030 45. (0.00152) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1956 46. (0.00072) RY*( 3) C 5 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0072 0.0253 -0.3508 0.0253 -0.3508 -0.0253 0.3508 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00013) RY*( 4) C 5 s( 36.89%)p 1.64( 60.45%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1911 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0942 -0.0942 -0.0942 0.0000 0.0000 48. (0.00000) RY*( 5) C 5 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 49. (0.00001) RY*( 6) C 5 s( 1.33%)p 3.33( 4.44%)d70.68( 94.22%) 50. (0.00001) RY*( 7) C 5 s( 1.35%)p 3.27( 4.43%)d69.66( 94.22%) 51. (0.00001) RY*( 8) C 5 s( 1.47%)p 2.95( 4.33%)d64.25( 94.21%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 53. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 3.58%)d26.90( 96.41%) 54. (0.00025) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0296 0.0198 0.0296 55. (0.00002) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00003) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00025) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0296 -0.0296 -0.0198 59. (0.00003) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00002) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00025) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0198 -0.0296 0.0296 63. (0.00002) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00003) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00152) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1956 -0.0030 67. (0.00152) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1956 68. (0.00072) RY*( 3) C 9 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0072 0.0253 -0.3508 -0.0253 0.3508 0.0253 -0.3508 -0.0760 0.0760 -0.0760 0.0000 0.0000 69. (0.00013) RY*( 4) C 9 s( 36.89%)p 1.64( 60.45%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1911 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0942 0.0942 -0.0942 0.0000 0.0000 70. (0.00000) RY*( 5) C 9 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 71. (0.00001) RY*( 6) C 9 s( 1.33%)p 3.33( 4.44%)d70.68( 94.22%) 72. (0.00001) RY*( 7) C 9 s( 1.35%)p 3.27( 4.43%)d69.66( 94.22%) 73. (0.00001) RY*( 8) C 9 s( 1.47%)p 2.95( 4.33%)d64.25( 94.21%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 75. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 3.58%)d26.90( 96.41%) 76. (0.00025) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0198 0.0296 -0.0296 77. (0.00002) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00003) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00025) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0296 -0.0198 -0.0296 81. (0.00002) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00003) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00025) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0296 0.0296 0.0198 85. (0.00003) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00002) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00152) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1956 0.0030 89. (0.00152) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1956 90. (0.00072) RY*( 3) C 13 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0072 -0.0253 0.3508 0.0253 -0.3508 0.0253 -0.3508 -0.0760 -0.0760 0.0760 0.0000 0.0000 91. (0.00013) RY*( 4) C 13 s( 36.89%)p 1.64( 60.45%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1911 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0942 -0.0942 0.0942 0.0000 0.0000 92. (0.00000) RY*( 5) C 13 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 93. (0.00001) RY*( 6) C 13 s( 1.33%)p 3.33( 4.44%)d70.68( 94.22%) 94. (0.00001) RY*( 7) C 13 s( 1.35%)p 3.27( 4.43%)d69.66( 94.22%) 95. (0.00001) RY*( 8) C 13 s( 1.47%)p 2.95( 4.33%)d64.25( 94.21%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 97. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 3.58%)d26.90( 96.41%) 98. (0.00025) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0198 -0.0296 -0.0296 99. (0.00002) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00003) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00025) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0296 0.0198 -0.0296 103. (0.00002) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00003) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00025) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0296 -0.0296 0.0198 107. (0.00003) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00002) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00035) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 111. (0.00035) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 112. (0.00031) RY*( 3) N 17 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. (0.00029) RY*( 4) N 17 s( 0.00%)p 1.00( 5.75%)d16.39( 94.25%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 114. (0.00029) RY*( 5) N 17 s( 0.00%)p 1.00( 5.75%)d16.39( 94.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2390 0.9708 0.0000 0.0000 0.0000 0.0000 115. (0.00029) RY*( 6) N 17 s( 0.00%)p 1.00( 5.75%)d16.39( 94.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2390 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 0.0000 116. (0.00011) RY*( 7) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.2389 0.0000 0.0000 0.0000 0.0000 117. (0.00011) RY*( 8) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2389 0.0000 0.0000 118. (0.00011) RY*( 9) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 0.0000 0.2389 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00229) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.5151 -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 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 121. (0.00229) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.4844 -0.0069 0.5151 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 122. (0.00229) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.4844 -0.0069 -0.4844 -0.0069 0.5151 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 123. (0.00902) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -0.0237 0.0026 -0.5128 -0.0218 -0.5128 -0.0218 -0.5128 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 124. (0.00229) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.4844 -0.0069 0.5151 -0.0246 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00229) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5151 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00229) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.5151 -0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.00902) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -0.0237 0.0026 0.5128 0.0218 0.5128 0.0218 -0.5128 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 128. (0.00229) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.5151 0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 129. (0.00229) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.4844 -0.0069 -0.5151 0.0246 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 130. (0.00229) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5151 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 131. (0.00902) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -0.0237 0.0026 0.5128 0.0218 -0.5128 -0.0218 0.5128 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 132. (0.00229) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.5151 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 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 133. (0.00229) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.4844 -0.0069 -0.5151 0.0246 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 134. (0.00229) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5151 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 135. (0.00902) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -0.0237 0.0026 -0.5128 -0.0218 0.5128 0.0218 0.5128 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 13 - N 17 1.31 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 17 1.31 0.77 0.040 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 17 1.31 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 0.64 1.60 0.041 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.47 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.49 1.60 0.035 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 0.54 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.33 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 9 - H 11 0.54 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.33 0.97 0.023 4. BD ( 1) C 1 - N 17 /132. BD*( 1) C 13 - H 14 0.54 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.33 0.97 0.023 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - N 17 1.31 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 1.31 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 1.31 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 0.64 1.60 0.041 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.49 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.47 1.60 0.035 8. BD ( 1) C 5 - N 17 /122. BD*( 1) C 1 - H 4 0.54 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.33 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 0.54 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.33 0.97 0.023 8. BD ( 1) C 5 - N 17 /133. BD*( 1) C 13 - H 15 0.54 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.33 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 1.31 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 1.31 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 1.31 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.47 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.49 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 0.64 1.60 0.041 12. BD ( 1) C 9 - N 17 /121. BD*( 1) C 1 - H 3 0.54 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.33 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 0.54 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.33 0.97 0.023 12. BD ( 1) C 9 - N 17 /134. BD*( 1) C 13 - H 16 0.54 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.33 0.97 0.023 13. BD ( 1) C 13 - H 14 /123. BD*( 1) C 1 - N 17 1.31 0.77 0.040 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 5 - N 17 1.31 0.77 0.040 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 1.31 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.49 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.47 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 0.64 1.60 0.041 16. BD ( 1) C 13 - N 17 /120. BD*( 1) C 1 - H 2 0.54 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.33 0.97 0.023 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 0.54 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.33 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 0.54 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.33 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.27 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.27 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.27 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.27 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.27 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.27 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.27 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.27 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.27 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.27 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.27 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.27 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.39 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.39 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.39 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.39 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 0.99559 -0.71135 135(v) 2. BD ( 1) C 1 - H 3 0.99559 -0.71135 131(v) 3. BD ( 1) C 1 - H 4 0.99559 -0.71135 127(v) 4. BD ( 1) C 1 - N 17 0.99226 -0.90700 45(v),125(v),129(v),132(v) 88(v),66(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 0.99559 -0.71135 135(v) 6. BD ( 1) C 5 - H 7 0.99559 -0.71135 123(v) 7. BD ( 1) C 5 - H 8 0.99559 -0.71135 131(v) 8. BD ( 1) C 5 - N 17 0.99226 -0.90700 23(v),122(v),128(v),133(v) 66(v),88(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 0.99559 -0.71135 127(v) 10. BD ( 1) C 9 - H 11 0.99559 -0.71135 123(v) 11. BD ( 1) C 9 - H 12 0.99559 -0.71135 135(v) 12. BD ( 1) C 9 - N 17 0.99226 -0.90700 89(v),121(v),126(v),134(v) 44(v),22(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 0.99559 -0.71135 123(v) 14. BD ( 1) C 13 - H 15 0.99559 -0.71135 127(v) 15. BD ( 1) C 13 - H 16 0.99559 -0.71135 131(v) 16. BD ( 1) C 13 - N 17 0.99226 -0.90700 67(v),120(v),124(v),130(v) 22(v),44(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 0.99973 -10.29157 32(v),36(v),40(v) 18. CR ( 1) C 5 0.99973 -10.29157 54(v),58(v),62(v) 19. CR ( 1) C 9 0.99973 -10.29157 76(v),80(v),84(v) 20. CR ( 1) C 13 0.99973 -10.29157 98(v),102(v),106(v) 21. CR ( 1) N 17 0.99975 -14.47989 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00152 0.69114 23. RY*( 2) C 1 0.00152 0.69114 24. RY*( 3) C 1 0.00072 0.91408 25. RY*( 4) C 1 0.00013 0.83250 26. RY*( 5) C 1 0.00000 3.92955 27. RY*( 6) C 1 0.00001 2.14735 28. RY*( 7) C 1 0.00001 2.14682 29. RY*( 8) C 1 0.00001 2.14308 30. RY*( 9) C 1 0.00001 1.83141 31. RY*( 10) C 1 0.00001 1.83140 32. RY*( 1) H 2 0.00025 0.46987 33. RY*( 2) H 2 0.00002 2.15971 34. RY*( 3) H 2 0.00003 2.17024 35. RY*( 4) H 2 0.00000 2.77199 36. RY*( 1) H 3 0.00025 0.46987 37. RY*( 2) H 3 0.00002 2.15971 38. RY*( 3) H 3 0.00003 2.17024 39. RY*( 4) H 3 0.00000 2.77199 40. RY*( 1) H 4 0.00025 0.46987 41. RY*( 2) H 4 0.00003 2.17024 42. RY*( 3) H 4 0.00002 2.15971 43. RY*( 4) H 4 0.00000 2.77199 44. RY*( 1) C 5 0.00152 0.69114 45. RY*( 2) C 5 0.00152 0.69114 46. RY*( 3) C 5 0.00072 0.91408 47. RY*( 4) C 5 0.00013 0.83250 48. RY*( 5) C 5 0.00000 3.92955 49. RY*( 6) C 5 0.00001 2.14735 50. RY*( 7) C 5 0.00001 2.14682 51. RY*( 8) C 5 0.00001 2.14308 52. RY*( 9) C 5 0.00001 1.83141 53. RY*( 10) C 5 0.00001 1.83140 54. RY*( 1) H 6 0.00025 0.46987 55. RY*( 2) H 6 0.00002 2.15971 56. RY*( 3) H 6 0.00003 2.17024 57. RY*( 4) H 6 0.00000 2.77199 58. RY*( 1) H 7 0.00025 0.46987 59. RY*( 2) H 7 0.00003 2.17024 60. RY*( 3) H 7 0.00002 2.15971 61. RY*( 4) H 7 0.00000 2.77199 62. RY*( 1) H 8 0.00025 0.46987 63. RY*( 2) H 8 0.00002 2.15971 64. RY*( 3) H 8 0.00003 2.17024 65. RY*( 4) H 8 0.00000 2.77199 66. RY*( 1) C 9 0.00152 0.69114 67. RY*( 2) C 9 0.00152 0.69114 68. RY*( 3) C 9 0.00072 0.91408 69. RY*( 4) C 9 0.00013 0.83250 70. RY*( 5) C 9 0.00000 3.92955 71. RY*( 6) C 9 0.00001 2.14735 72. RY*( 7) C 9 0.00001 2.14682 73. RY*( 8) C 9 0.00001 2.14308 74. RY*( 9) C 9 0.00001 1.83141 75. RY*( 10) C 9 0.00001 1.83140 76. RY*( 1) H 10 0.00025 0.46987 77. RY*( 2) H 10 0.00002 2.15971 78. RY*( 3) H 10 0.00003 2.17024 79. RY*( 4) H 10 0.00000 2.77199 80. RY*( 1) H 11 0.00025 0.46987 81. RY*( 2) H 11 0.00002 2.15971 82. RY*( 3) H 11 0.00003 2.17024 83. RY*( 4) H 11 0.00000 2.77199 84. RY*( 1) H 12 0.00025 0.46987 85. RY*( 2) H 12 0.00003 2.17024 86. RY*( 3) H 12 0.00002 2.15971 87. RY*( 4) H 12 0.00000 2.77199 88. RY*( 1) C 13 0.00152 0.69114 89. RY*( 2) C 13 0.00152 0.69114 90. RY*( 3) C 13 0.00072 0.91408 91. RY*( 4) C 13 0.00013 0.83250 92. RY*( 5) C 13 0.00000 3.92955 93. RY*( 6) C 13 0.00001 2.14735 94. RY*( 7) C 13 0.00001 2.14682 95. RY*( 8) C 13 0.00001 2.14308 96. RY*( 9) C 13 0.00001 1.83141 97. RY*( 10) C 13 0.00001 1.83140 98. RY*( 1) H 14 0.00025 0.46987 99. RY*( 2) H 14 0.00002 2.15971 100. RY*( 3) H 14 0.00003 2.17024 101. RY*( 4) H 14 0.00000 2.77199 102. RY*( 1) H 15 0.00025 0.46987 103. RY*( 2) H 15 0.00002 2.15971 104. RY*( 3) H 15 0.00003 2.17024 105. RY*( 4) H 15 0.00000 2.77199 106. RY*( 1) H 16 0.00025 0.46987 107. RY*( 2) H 16 0.00003 2.17024 108. RY*( 3) H 16 0.00002 2.15971 109. RY*( 4) H 16 0.00000 2.77199 110. RY*( 1) N 17 0.00035 1.71279 111. RY*( 2) N 17 0.00035 1.71279 112. RY*( 3) N 17 0.00031 1.57236 113. RY*( 4) N 17 0.00029 2.12434 114. RY*( 5) N 17 0.00029 2.12434 115. RY*( 6) N 17 0.00029 2.12434 116. RY*( 7) N 17 0.00011 0.78996 117. RY*( 8) N 17 0.00011 0.78996 118. RY*( 9) N 17 0.00011 0.78996 119. RY*( 10) N 17 0.00000 3.84422 120. BD*( 1) C 1 - H 2 0.00229 0.27765 121. BD*( 1) C 1 - H 3 0.00229 0.27765 122. BD*( 1) C 1 - H 4 0.00229 0.27765 123. BD*( 1) C 1 - N 17 0.00902 0.06160 124. BD*( 1) C 5 - H 6 0.00229 0.27765 125. BD*( 1) C 5 - H 7 0.00229 0.27765 126. BD*( 1) C 5 - H 8 0.00229 0.27765 127. BD*( 1) C 5 - N 17 0.00902 0.06160 128. BD*( 1) C 9 - H 10 0.00229 0.27765 129. BD*( 1) C 9 - H 11 0.00229 0.27765 130. BD*( 1) C 9 - H 12 0.00229 0.27765 131. BD*( 1) C 9 - N 17 0.00902 0.06160 132. BD*( 1) C 13 - H 14 0.00229 0.27765 133. BD*( 1) C 13 - H 15 0.00229 0.27765 134. BD*( 1) C 13 - H 16 0.00229 0.27765 135. BD*( 1) C 13 - N 17 0.00902 0.06160 ------------------------------- Total Lewis 20.91479 ( 99.5942%) Valence non-Lewis 0.06360 ( 0.3029%) Rydberg non-Lewis 0.02161 ( 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 --- -0.0005 -0.0003 0.0006 35.7932 35.7932 35.7932 Low frequencies --- 218.6720 317.3398 317.3398 Diagonal vibrational polarizability: 1.3861341 1.3861341 1.3861341 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 -- 218.6720 317.2552 317.2552 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0284 0.0613 0.0613 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 0.02 0.00 2 1 0.00 -0.20 0.20 -0.02 -0.25 0.25 -0.03 0.17 -0.16 3 1 0.20 0.00 -0.20 0.22 -0.01 -0.22 -0.17 0.03 0.17 4 1 -0.20 0.20 0.00 -0.25 0.24 0.03 0.13 -0.13 0.01 5 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.01 -0.02 0.00 6 1 -0.20 0.00 -0.20 0.13 0.01 0.13 0.25 -0.03 0.24 7 1 0.20 -0.20 0.00 -0.17 0.17 -0.03 -0.22 0.22 -0.01 8 1 0.00 0.20 0.20 -0.03 -0.16 -0.17 0.02 -0.25 -0.25 9 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.01 -0.02 0.00 10 1 0.00 -0.20 -0.20 0.03 -0.16 -0.17 -0.02 -0.25 -0.25 11 1 -0.20 0.00 0.20 -0.13 0.01 0.13 -0.25 -0.03 0.24 12 1 0.20 0.20 0.00 0.17 0.17 -0.03 0.22 0.22 -0.01 13 6 0.00 0.00 0.00 0.01 0.00 0.02 0.02 0.02 0.00 14 1 0.00 0.20 -0.20 0.02 -0.25 0.25 0.03 0.17 -0.16 15 1 0.20 0.00 0.20 -0.22 -0.01 -0.22 0.17 0.03 0.17 16 1 -0.20 -0.20 0.00 0.25 0.24 0.03 -0.13 -0.13 0.01 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 317.2552 363.5864 363.5864 Red. masses -- 1.0333 2.3584 2.3584 Frc consts -- 0.0613 0.1837 0.1837 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.00 -0.12 0.12 0.14 -0.07 -0.07 2 1 0.00 0.18 -0.18 0.00 -0.17 0.17 0.30 0.01 0.01 3 1 -0.21 -0.03 0.22 -0.09 -0.26 0.08 0.14 -0.15 -0.15 4 1 0.21 -0.22 0.03 0.09 -0.08 0.26 0.14 -0.15 -0.15 5 6 0.00 -0.02 -0.02 0.00 0.12 0.12 -0.14 0.07 -0.07 6 1 -0.21 -0.03 -0.22 0.09 0.26 0.08 -0.14 0.15 -0.15 7 1 0.21 -0.22 -0.03 -0.09 0.08 0.26 -0.14 0.15 -0.15 8 1 0.00 0.18 0.18 0.00 0.17 0.17 -0.30 -0.01 0.01 9 6 0.00 0.02 0.02 0.00 -0.12 -0.12 -0.14 -0.07 0.07 10 1 0.00 -0.18 -0.18 0.00 -0.17 -0.17 -0.30 0.01 -0.01 11 1 -0.21 0.03 0.21 0.09 -0.26 -0.08 -0.14 -0.15 0.15 12 1 0.21 0.21 0.03 -0.09 -0.08 -0.26 -0.14 -0.15 0.15 13 6 0.00 0.02 -0.02 0.00 0.12 -0.12 0.14 0.07 0.07 14 1 0.00 -0.18 0.18 0.00 0.17 -0.17 0.30 -0.01 -0.01 15 1 -0.21 0.03 -0.21 -0.09 0.26 -0.08 0.14 0.15 0.15 16 1 0.21 0.21 -0.03 0.09 0.08 -0.26 0.14 0.15 0.15 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 457.9079 457.9079 457.9079 Red. masses -- 2.3741 2.3741 2.3741 Frc consts -- 0.2933 0.2933 0.2933 IR Inten -- 0.2619 0.2619 0.2619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.08 0.01 0.08 -0.06 0.10 -0.01 -0.12 -0.12 2 1 -0.28 -0.19 -0.03 0.15 -0.09 0.21 0.17 -0.03 -0.03 3 1 -0.21 -0.10 0.06 -0.05 -0.29 -0.01 0.00 -0.19 -0.21 4 1 -0.07 0.03 0.19 0.20 -0.05 0.23 0.00 -0.20 -0.20 5 6 0.07 0.13 0.03 0.14 0.00 -0.09 0.02 -0.09 0.13 6 1 0.19 0.28 0.00 0.07 -0.17 0.02 0.05 -0.14 0.21 7 1 -0.05 0.05 0.24 0.21 -0.05 -0.11 0.00 -0.20 0.25 8 1 0.10 0.21 0.08 0.27 0.03 -0.19 0.21 0.02 0.04 9 6 -0.08 0.09 0.07 -0.13 0.02 -0.11 0.02 0.12 -0.09 10 1 -0.17 0.21 0.09 -0.23 0.03 -0.19 0.22 0.04 0.03 11 1 -0.20 0.22 0.06 -0.06 -0.13 -0.02 0.00 0.25 -0.20 12 1 0.05 -0.02 0.30 -0.20 0.00 -0.15 0.06 0.21 -0.14 13 6 0.13 -0.12 -0.03 -0.07 -0.04 0.12 0.05 0.10 0.10 14 1 0.21 -0.19 -0.03 -0.11 -0.09 0.21 0.27 -0.01 -0.02 15 1 0.20 -0.16 -0.01 0.06 -0.25 0.04 0.05 0.20 0.21 16 1 0.06 -0.03 0.13 -0.20 -0.01 0.27 0.06 0.21 0.19 17 7 0.02 -0.04 -0.14 -0.01 0.14 -0.04 -0.15 -0.02 -0.02 10 11 12 A1 T2 T2 Frequencies -- 736.0484 943.4915 943.4915 Red. masses -- 4.0363 2.6865 2.6865 Frc consts -- 1.2884 1.4090 1.4090 IR Inten -- 0.0000 21.4337 21.4337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 0.12 0.15 0.13 0.01 -0.03 0.06 2 1 -0.13 -0.15 -0.15 0.13 0.14 0.16 0.04 0.12 -0.05 3 1 -0.15 -0.13 -0.15 0.06 -0.01 0.03 0.23 0.25 0.13 4 1 -0.15 -0.15 -0.13 0.12 0.07 0.06 -0.21 -0.14 -0.27 5 6 0.15 0.15 -0.15 0.01 0.04 -0.09 0.15 0.11 -0.11 6 1 0.15 0.13 -0.15 0.16 0.08 0.00 0.11 0.13 -0.17 7 1 0.15 0.15 -0.13 -0.13 -0.18 0.25 0.10 0.17 -0.12 8 1 0.13 0.15 -0.15 0.23 0.23 -0.12 -0.08 0.00 0.01 9 6 0.15 -0.15 0.15 0.05 -0.12 0.06 -0.13 0.08 -0.08 10 1 0.13 -0.15 0.15 0.20 -0.11 0.22 0.16 -0.07 0.07 11 1 0.15 -0.13 0.15 -0.11 0.21 -0.13 -0.10 0.15 -0.20 12 1 0.15 -0.15 0.13 0.18 -0.04 0.12 -0.09 0.19 -0.14 13 6 -0.15 0.15 0.15 -0.06 -0.01 -0.02 0.00 -0.06 0.03 14 1 -0.13 0.15 0.15 0.29 -0.21 -0.19 0.04 0.05 -0.12 15 1 -0.15 0.13 0.15 -0.01 0.12 0.17 -0.22 0.27 0.15 16 1 -0.15 0.15 0.13 -0.07 0.20 0.19 0.22 -0.12 -0.24 17 7 0.00 0.00 0.00 -0.18 -0.09 -0.13 -0.03 -0.17 0.16 13 14 15 T2 T1 T1 Frequencies -- 943.4915 1080.5365 1080.5365 Red. masses -- 2.6865 1.1940 1.1940 Frc consts -- 1.4090 0.8214 0.8214 IR Inten -- 21.4337 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.02 -0.05 0.01 0.05 0.04 -0.05 0.01 2 1 0.27 0.17 0.18 0.25 0.23 0.14 -0.20 -0.08 -0.20 3 1 -0.07 -0.18 -0.21 0.09 -0.03 -0.13 0.12 0.23 0.20 4 1 -0.04 -0.19 -0.14 -0.10 -0.23 -0.23 -0.12 0.08 -0.03 5 6 0.01 0.09 -0.02 -0.04 -0.01 -0.05 -0.05 0.05 -0.01 6 1 -0.16 -0.26 0.18 0.12 0.03 0.08 -0.10 -0.23 0.23 7 1 0.18 0.03 -0.13 -0.12 -0.20 0.23 0.09 -0.13 0.03 8 1 0.19 0.08 -0.21 0.20 0.20 -0.08 0.25 0.14 -0.23 9 6 0.04 -0.04 0.11 0.04 -0.01 -0.05 0.05 0.05 -0.01 10 1 0.17 -0.21 0.08 -0.20 0.20 -0.08 -0.25 0.14 -0.23 11 1 0.20 -0.15 0.06 -0.12 0.03 0.08 0.10 -0.23 0.23 12 1 -0.14 0.15 -0.24 0.12 -0.20 0.23 -0.09 -0.13 0.03 13 6 0.13 -0.14 -0.14 0.05 0.01 0.05 -0.04 -0.05 0.01 14 1 0.09 -0.12 -0.11 -0.25 0.23 0.14 0.20 -0.08 -0.20 15 1 0.11 -0.07 -0.10 -0.09 -0.03 -0.13 -0.12 0.23 0.20 16 1 0.08 -0.07 -0.03 0.10 -0.23 -0.23 0.12 0.08 -0.03 17 7 -0.15 0.14 0.11 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1080.5365 1187.9236 1187.9236 Red. masses -- 1.1940 1.3018 1.3018 Frc consts -- 0.8214 1.0823 1.0823 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.05 0.07 -0.03 -0.03 0.00 0.06 -0.06 2 1 0.00 -0.11 0.11 -0.25 -0.19 -0.20 0.00 -0.11 0.11 3 1 -0.22 -0.23 -0.11 0.00 0.12 0.19 -0.23 -0.21 -0.11 4 1 0.22 0.11 0.23 0.00 0.19 0.12 0.23 0.11 0.21 5 6 0.00 0.05 0.05 -0.07 0.03 -0.03 0.00 -0.06 -0.06 6 1 -0.22 -0.23 0.11 0.00 -0.12 0.19 0.23 0.21 -0.11 7 1 0.22 0.11 -0.23 0.00 -0.19 0.12 -0.23 -0.11 0.21 8 1 0.00 -0.11 -0.11 0.25 0.19 -0.20 0.00 0.11 0.11 9 6 0.00 -0.05 -0.05 -0.07 -0.03 0.03 0.00 0.06 0.06 10 1 0.00 0.11 0.11 0.25 -0.19 0.20 0.00 -0.11 -0.11 11 1 -0.22 0.23 -0.11 0.00 0.12 -0.19 0.23 -0.21 0.11 12 1 0.22 -0.11 0.23 0.00 0.19 -0.12 -0.23 0.11 -0.21 13 6 0.00 -0.05 0.05 0.07 0.03 0.03 0.00 -0.06 0.06 14 1 0.00 0.11 -0.11 -0.25 0.19 0.20 0.00 0.11 -0.11 15 1 -0.22 0.23 0.11 0.00 -0.12 -0.19 -0.23 0.21 0.11 16 1 0.22 -0.11 -0.23 0.00 -0.19 -0.12 0.23 -0.11 -0.21 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.8033 1305.8033 1305.8033 Red. masses -- 2.0708 2.0708 2.0708 Frc consts -- 2.0804 2.0804 2.0804 IR Inten -- 1.0700 1.0700 1.0700 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.07 0.09 -0.04 -0.05 0.04 0.04 0.04 2 1 -0.02 0.18 -0.22 -0.23 -0.23 -0.18 -0.06 -0.01 -0.02 3 1 0.27 0.22 0.11 -0.10 0.10 0.27 -0.01 -0.05 0.00 4 1 -0.29 -0.05 -0.19 -0.04 0.29 0.14 -0.02 -0.01 -0.06 5 6 0.02 -0.07 0.05 0.07 -0.05 -0.04 0.06 0.05 0.07 6 1 -0.01 0.14 -0.19 0.12 0.16 -0.21 -0.27 -0.12 -0.07 7 1 -0.06 0.18 -0.10 -0.22 0.11 0.08 0.19 0.20 -0.20 8 1 -0.10 -0.10 0.14 -0.17 -0.01 0.25 -0.14 -0.27 -0.06 9 6 -0.01 -0.06 0.05 0.08 -0.03 -0.06 0.06 0.07 0.06 10 1 0.07 -0.08 0.11 -0.19 0.27 -0.03 -0.13 -0.06 -0.27 11 1 0.00 0.13 -0.16 -0.22 0.06 0.15 0.19 -0.20 0.19 12 1 0.05 0.15 -0.09 0.11 -0.24 0.18 -0.26 -0.06 -0.13 13 6 0.01 -0.08 0.07 0.07 -0.02 -0.03 0.07 0.05 0.06 14 1 -0.01 0.21 -0.20 -0.13 0.06 0.10 -0.21 0.20 0.19 15 1 -0.28 0.21 0.08 0.00 0.00 -0.08 -0.07 -0.12 -0.27 16 1 0.28 -0.08 -0.20 -0.06 -0.07 0.04 -0.06 -0.27 -0.14 17 7 -0.02 0.17 -0.14 -0.18 0.08 0.11 -0.13 -0.12 -0.13 22 23 24 T2 T2 T2 Frequencies -- 1456.1503 1456.1503 1456.1503 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4272 1.4272 1.4272 IR Inten -- 5.9114 5.9114 5.9114 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 0.04 0.04 -0.02 -0.03 -0.03 2 1 -0.01 0.02 -0.02 -0.35 -0.17 -0.17 0.22 0.10 0.10 3 1 0.02 0.01 0.00 -0.17 -0.34 -0.15 0.10 0.24 0.13 4 1 -0.02 0.00 -0.02 -0.17 -0.15 -0.34 0.10 0.13 0.24 5 6 0.04 0.04 -0.04 0.00 0.00 0.00 -0.02 -0.03 0.03 6 1 -0.17 -0.33 0.15 0.02 0.01 0.00 0.10 0.24 -0.13 7 1 -0.17 -0.15 0.33 -0.02 0.00 0.01 0.10 0.13 -0.24 8 1 -0.34 -0.16 0.17 0.00 0.02 0.02 0.23 0.10 -0.10 9 6 -0.04 0.04 -0.04 0.00 -0.01 0.00 -0.02 0.03 -0.03 10 1 0.34 -0.16 0.17 -0.01 0.02 0.01 0.23 -0.10 0.10 11 1 0.17 -0.33 0.15 -0.02 0.02 0.00 0.10 -0.24 0.13 12 1 0.17 -0.15 0.33 0.01 0.01 0.00 0.10 -0.13 0.24 13 6 0.00 0.00 0.01 -0.04 0.04 0.04 -0.03 0.03 0.03 14 1 0.01 0.02 -0.02 0.34 -0.16 -0.16 0.24 -0.11 -0.11 15 1 -0.02 0.01 0.00 0.16 -0.33 -0.14 0.11 -0.25 -0.13 16 1 0.02 0.00 -0.02 0.16 -0.14 -0.33 0.11 -0.13 -0.25 17 7 0.00 0.03 -0.03 0.00 0.03 0.03 -0.04 0.00 0.00 25 26 27 T1 T1 T1 Frequencies -- 1489.9742 1489.9742 1489.9742 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3650 1.3650 1.3650 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.02 0.02 0.00 -0.02 0.00 0.02 2 1 0.00 0.26 -0.25 -0.16 -0.18 0.05 -0.13 0.08 -0.19 3 1 0.06 -0.14 -0.18 0.21 0.14 -0.09 0.24 -0.01 -0.25 4 1 -0.07 0.19 0.14 0.27 -0.26 0.01 0.16 -0.04 0.14 5 6 0.00 -0.02 -0.02 0.02 -0.02 0.00 -0.02 0.00 -0.02 6 1 0.07 -0.14 0.19 -0.16 -0.14 -0.04 0.27 0.01 0.26 7 1 -0.07 0.18 -0.14 -0.24 0.25 -0.01 0.21 -0.09 -0.14 8 1 0.00 0.25 0.25 0.13 0.19 0.08 -0.16 0.05 0.18 9 6 0.00 0.02 0.02 -0.02 -0.02 0.00 0.02 0.00 -0.02 10 1 0.00 -0.26 -0.26 -0.13 0.19 0.08 0.16 0.05 0.18 11 1 0.07 0.14 -0.19 0.17 -0.14 -0.05 -0.27 0.01 0.26 12 1 -0.07 -0.19 0.14 0.24 0.25 -0.01 -0.21 -0.09 -0.14 13 6 0.00 0.02 -0.02 0.02 0.02 0.00 0.02 0.00 0.02 14 1 0.00 -0.25 0.26 0.16 -0.18 0.05 0.13 0.08 -0.19 15 1 0.07 0.14 0.19 -0.21 0.14 -0.09 -0.24 -0.01 -0.25 16 1 -0.06 -0.18 -0.14 -0.27 -0.26 0.01 -0.16 -0.05 0.14 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1504.3029 1504.3029 1509.7153 Red. masses -- 1.0342 1.0342 1.1747 Frc consts -- 1.3789 1.3789 1.5775 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.02 -0.01 -0.01 -0.04 -0.04 -0.04 2 1 0.00 0.25 -0.25 0.17 0.07 0.08 0.24 0.11 0.11 3 1 0.06 -0.15 -0.19 -0.26 -0.08 0.18 0.11 0.24 0.11 4 1 -0.06 0.19 0.15 -0.25 0.18 -0.09 0.11 0.11 0.24 5 6 0.00 0.02 0.02 -0.02 0.01 -0.01 0.04 0.04 -0.04 6 1 -0.06 0.15 -0.19 0.26 0.08 0.18 -0.11 -0.24 0.11 7 1 0.06 -0.19 0.15 0.25 -0.18 -0.09 -0.11 -0.11 0.24 8 1 0.00 -0.25 -0.25 -0.17 -0.07 0.08 -0.24 -0.11 0.11 9 6 0.00 -0.02 -0.02 -0.02 -0.01 0.01 0.04 -0.04 0.04 10 1 0.00 0.25 0.25 -0.17 0.07 -0.08 -0.24 0.11 -0.11 11 1 -0.06 -0.15 0.19 0.26 -0.08 -0.18 -0.11 0.24 -0.11 12 1 0.06 0.19 -0.15 0.25 0.18 0.09 -0.11 0.11 -0.24 13 6 0.00 0.02 -0.02 0.02 0.01 0.01 -0.04 0.04 0.04 14 1 0.00 -0.25 0.25 0.17 -0.07 -0.08 0.24 -0.11 -0.11 15 1 0.06 0.15 0.19 -0.26 0.08 -0.18 0.11 -0.24 -0.11 16 1 -0.06 -0.19 -0.15 -0.25 -0.18 0.09 0.11 -0.11 -0.24 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1534.7625 1534.7625 1534.7625 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4680 1.4680 1.4680 IR Inten -- 53.1779 53.1779 53.1779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 0.02 -0.02 -0.01 0.00 0.00 2 1 -0.23 -0.11 -0.11 0.00 -0.30 0.29 -0.01 -0.01 -0.01 3 1 0.31 0.11 -0.20 -0.05 0.20 0.24 0.00 0.00 -0.01 4 1 0.31 -0.20 0.12 0.06 -0.24 -0.20 0.00 -0.01 0.00 5 6 -0.01 0.02 0.00 -0.01 0.00 0.00 0.01 0.01 0.02 6 1 0.18 0.19 0.00 0.17 0.06 0.12 -0.19 0.11 -0.29 7 1 0.24 -0.27 0.03 0.18 -0.12 -0.06 -0.10 -0.11 0.22 8 1 -0.15 -0.23 -0.10 -0.14 -0.07 0.07 0.10 -0.20 -0.29 9 6 -0.01 0.00 0.02 0.01 0.00 0.00 0.01 0.02 0.01 10 1 -0.15 -0.09 -0.24 0.13 -0.07 0.06 0.10 -0.29 -0.20 11 1 0.24 0.03 -0.27 -0.17 0.06 0.12 -0.10 0.22 -0.11 12 1 0.18 0.00 0.19 -0.17 -0.12 -0.06 -0.19 -0.29 0.11 13 6 0.00 -0.01 -0.01 0.00 0.02 -0.02 0.02 0.01 0.01 14 1 -0.08 0.03 0.03 0.00 -0.29 0.29 0.22 -0.10 -0.10 15 1 0.11 -0.05 0.07 0.05 0.20 0.24 -0.29 0.11 -0.19 16 1 0.11 0.07 -0.04 -0.05 -0.24 -0.20 -0.29 -0.19 0.11 17 7 -0.04 0.02 0.02 0.00 0.04 -0.04 0.03 0.03 0.03 34 35 36 T2 T2 T2 Frequencies -- 3087.3708 3087.3708 3087.3708 Red. masses -- 1.0301 1.0301 1.0301 Frc consts -- 5.7850 5.7850 5.7850 IR Inten -- 1.0688 1.0688 1.0688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.02 0.02 0.02 -0.01 -0.01 -0.01 2 1 -0.08 0.08 0.08 0.23 -0.21 -0.21 -0.18 0.17 0.17 3 1 0.08 -0.09 0.08 -0.21 0.23 -0.21 0.16 -0.17 0.16 4 1 0.08 0.08 -0.08 -0.22 -0.22 0.23 0.16 0.16 -0.17 5 6 -0.02 -0.02 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.01 6 1 0.22 -0.23 -0.22 0.08 -0.08 -0.08 0.16 -0.17 -0.16 7 1 0.22 0.22 0.23 0.08 0.08 0.09 0.16 0.16 0.17 8 1 -0.23 0.22 -0.22 -0.09 0.08 -0.08 -0.17 0.16 -0.16 9 6 0.02 -0.02 0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 10 1 0.23 0.21 -0.21 0.08 0.08 -0.08 -0.18 -0.17 0.17 11 1 -0.22 -0.23 -0.22 -0.07 -0.08 -0.07 0.16 0.17 0.16 12 1 -0.22 0.22 0.23 -0.08 0.08 0.08 0.16 -0.16 -0.17 13 6 0.01 -0.01 -0.01 -0.02 0.02 0.02 -0.01 0.01 0.01 14 1 0.08 0.08 0.08 -0.23 -0.22 -0.22 -0.17 -0.16 -0.16 15 1 -0.08 -0.09 0.08 0.22 0.23 -0.22 0.16 0.17 -0.16 16 1 -0.07 0.07 -0.08 0.22 -0.22 0.23 0.16 -0.16 0.17 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3094.5497 3189.1126 3189.1126 Red. masses -- 1.0322 1.1087 1.1087 Frc consts -- 5.8241 6.6439 6.6439 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 -0.03 0.03 0.04 -0.03 0.00 2 1 -0.17 0.16 0.16 -0.01 0.00 0.01 -0.23 0.22 0.22 3 1 0.16 -0.17 0.16 -0.21 0.21 -0.20 -0.19 0.20 -0.20 4 1 0.16 0.16 -0.17 0.20 0.20 -0.21 -0.02 -0.03 0.03 5 6 0.01 0.01 -0.01 0.00 -0.03 -0.03 -0.03 0.03 0.00 6 1 -0.16 0.17 0.16 -0.20 0.21 0.19 0.20 -0.21 -0.20 7 1 -0.16 -0.16 -0.17 0.20 0.20 0.21 -0.03 -0.02 -0.03 8 1 0.17 -0.16 0.16 0.00 -0.01 0.00 0.19 -0.17 0.18 9 6 0.01 -0.01 0.01 0.00 0.03 0.03 0.03 0.03 0.00 10 1 0.17 0.16 -0.16 0.00 0.00 0.01 -0.19 -0.17 0.18 11 1 -0.16 -0.17 -0.16 -0.21 -0.21 -0.20 -0.19 -0.20 -0.20 12 1 -0.16 0.16 0.17 0.20 -0.20 -0.21 0.02 -0.01 -0.02 13 6 -0.01 0.01 0.01 0.00 0.03 -0.03 -0.04 -0.03 0.00 14 1 -0.17 -0.16 -0.16 0.01 0.01 0.00 0.23 0.22 0.22 15 1 0.16 0.17 -0.16 -0.20 -0.21 0.19 0.20 0.21 -0.21 16 1 0.16 -0.16 0.17 0.20 -0.20 0.21 0.01 -0.02 0.02 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3189.1126 3189.9468 3189.9468 Red. masses -- 1.1087 1.1100 1.1100 Frc consts -- 6.6439 6.6547 6.6547 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 -0.03 0.03 -0.04 0.02 0.02 2 1 -0.19 0.18 0.17 0.00 -0.01 0.01 0.24 -0.23 -0.23 3 1 0.03 -0.02 0.02 -0.20 0.21 -0.20 0.11 -0.12 0.12 4 1 -0.20 -0.20 0.21 0.20 0.20 -0.21 0.11 0.12 -0.12 5 6 0.04 0.00 0.03 0.00 0.03 0.03 0.04 -0.02 0.02 6 1 -0.01 0.02 0.03 0.20 -0.21 -0.20 -0.11 0.12 0.12 7 1 -0.20 -0.20 -0.21 -0.20 -0.20 -0.21 -0.11 -0.12 -0.12 8 1 -0.23 0.22 -0.22 0.00 0.01 0.01 -0.24 0.23 -0.23 9 6 -0.04 0.00 0.03 0.00 -0.03 -0.03 0.04 0.02 -0.02 10 1 0.23 0.22 -0.22 0.00 -0.01 -0.01 -0.24 -0.23 0.23 11 1 0.02 0.02 0.03 0.20 0.21 0.20 -0.11 -0.12 -0.12 12 1 0.19 -0.20 -0.21 -0.20 0.20 0.21 -0.11 0.12 0.12 13 6 -0.03 0.00 -0.03 0.00 0.03 -0.03 -0.04 -0.02 -0.02 14 1 0.19 0.18 0.17 0.00 0.01 -0.01 0.24 0.23 0.23 15 1 -0.03 -0.02 0.02 -0.20 -0.21 0.20 0.11 0.12 -0.12 16 1 0.20 -0.20 0.21 0.20 -0.20 0.21 0.11 -0.12 0.12 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3194.0794 3194.0794 3194.0794 Red. masses -- 1.1087 1.1087 1.1087 Frc consts -- 6.6645 6.6645 6.6645 IR Inten -- 0.7872 0.7872 0.7872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.02 -0.04 0.02 -0.03 -0.01 0.04 2 1 0.21 -0.20 -0.20 -0.10 0.09 0.10 0.18 -0.18 -0.17 3 1 0.15 -0.16 0.16 -0.23 0.24 -0.22 -0.08 0.08 -0.07 4 1 0.05 0.06 -0.06 0.14 0.13 -0.14 0.24 0.24 -0.25 5 6 -0.04 0.02 -0.03 0.02 -0.04 -0.02 0.01 0.03 0.03 6 1 0.09 -0.10 -0.11 -0.22 0.23 0.22 0.16 -0.16 -0.15 7 1 0.16 0.16 0.17 0.12 0.11 0.12 -0.20 -0.20 -0.21 8 1 0.27 -0.26 0.25 -0.11 0.10 -0.11 -0.06 0.06 -0.05 9 6 -0.03 -0.02 0.01 -0.02 -0.04 -0.02 -0.03 0.02 0.04 10 1 0.20 0.19 -0.19 0.14 0.13 -0.14 0.17 0.16 -0.15 11 1 0.13 0.13 0.13 0.23 0.24 0.23 -0.11 -0.10 -0.10 12 1 0.07 -0.07 -0.07 -0.11 0.10 0.11 0.25 -0.26 -0.27 13 6 -0.04 -0.01 -0.03 -0.02 -0.04 0.02 0.01 -0.02 0.03 14 1 0.25 0.24 0.24 0.13 0.12 0.13 -0.07 -0.08 -0.07 15 1 0.07 0.08 -0.08 0.24 0.25 -0.24 0.13 0.13 -0.13 16 1 0.17 -0.18 0.18 -0.12 0.12 -0.12 -0.19 0.19 -0.20 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.85110 390.85110 390.85110 X 0.23257 0.00000 0.97258 Y 0.97258 0.00000 -0.23257 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22160 0.22160 0.22160 Rotational constants (GHZ): 4.61746 4.61746 4.61746 Zero-point vibrational energy 431970.6 (Joules/Mol) 103.24344 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 314.62 456.46 456.46 456.46 523.12 (Kelvin) 523.12 658.83 658.83 658.83 1059.01 1357.47 1357.47 1357.47 1554.65 1554.65 1554.65 1709.15 1709.15 1878.76 1878.76 1878.76 2095.07 2095.07 2095.07 2143.74 2143.74 2143.74 2164.35 2164.35 2172.14 2208.18 2208.18 2208.18 4442.03 4442.03 4442.03 4452.36 4588.42 4588.42 4588.42 4589.62 4589.62 4595.56 4595.56 4595.56 Zero-point correction= 0.164529 (Hartree/Particle) Thermal correction to Energy= 0.171000 Thermal correction to Enthalpy= 0.171945 Thermal correction to Gibbs Free Energy= 0.138170 Sum of electronic and zero-point Energies= -214.016798 Sum of electronic and thermal Energies= -214.010326 Sum of electronic and thermal Enthalpies= -214.009382 Sum of electronic and thermal Free Energies= -214.043157 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.304 24.580 71.085 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.527 18.618 11.605 Vibration 1 0.646 1.813 1.970 Vibration 2 0.704 1.641 1.324 Vibration 3 0.704 1.641 1.324 Vibration 4 0.704 1.641 1.324 Vibration 5 0.737 1.547 1.107 Vibration 6 0.737 1.547 1.107 Vibration 7 0.816 1.343 0.772 Vibration 8 0.816 1.343 0.772 Vibration 9 0.816 1.343 0.772 Q Log10(Q) Ln(Q) Total Bot 0.279498D-63 -63.553622 -146.337622 Total V=0 0.133124D+13 12.124255 27.917129 Vib (Bot) 0.152947D-74 -74.815460 -172.268962 Vib (Bot) 1 0.905071D+00 -0.043317 -0.099742 Vib (Bot) 2 0.593497D+00 -0.226582 -0.521724 Vib (Bot) 3 0.593497D+00 -0.226582 -0.521724 Vib (Bot) 4 0.593497D+00 -0.226582 -0.521724 Vib (Bot) 5 0.502911D+00 -0.298509 -0.687342 Vib (Bot) 6 0.502911D+00 -0.298509 -0.687342 Vib (Bot) 7 0.372088D+00 -0.429354 -0.988625 Vib (Bot) 8 0.372088D+00 -0.429354 -0.988625 Vib (Bot) 9 0.372088D+00 -0.429354 -0.988625 Vib (V=0) 0.728479D+01 0.862417 1.985789 Vib (V=0) 1 0.153400D+01 0.185825 0.427878 Vib (V=0) 2 0.127604D+01 0.105864 0.243762 Vib (V=0) 3 0.127604D+01 0.105864 0.243762 Vib (V=0) 4 0.127604D+01 0.105864 0.243762 Vib (V=0) 5 0.120917D+01 0.082487 0.189933 Vib (V=0) 6 0.120917D+01 0.082487 0.189933 Vib (V=0) 7 0.112326D+01 0.050479 0.116233 Vib (V=0) 8 0.112326D+01 0.050479 0.116233 Vib (V=0) 9 0.112326D+01 0.050479 0.116233 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728924D+04 3.862682 8.894154 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000176422 2 1 0.000104978 0.000060609 -0.000027030 3 1 -0.000104978 0.000060609 -0.000027030 4 1 0.000000000 -0.000121218 -0.000027030 5 6 0.000000000 -0.000166333 -0.000058807 6 1 0.000104978 0.000045687 -0.000048133 7 1 0.000000000 -0.000014922 0.000123295 8 1 -0.000104978 0.000045687 -0.000048133 9 6 -0.000144048 0.000083166 -0.000058807 10 1 -0.000012923 -0.000113757 -0.000048133 11 1 -0.000012923 0.000007461 0.000123295 12 1 0.000092055 0.000068070 -0.000048133 13 6 0.000144048 0.000083166 -0.000058807 14 1 0.000012923 0.000007461 0.000123295 15 1 0.000012923 -0.000113757 -0.000048133 16 1 -0.000092055 0.000068070 -0.000048133 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176422 RMS 0.000077913 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 --- 0.00182 0.00404 0.00404 0.00404 0.01092 Eigenvalues --- 0.01092 0.01731 0.01731 0.01731 0.05315 Eigenvalues --- 0.06418 0.06418 0.06418 0.06917 0.06917 Eigenvalues --- 0.06917 0.07933 0.07933 0.10851 0.10851 Eigenvalues --- 0.10851 0.11253 0.11253 0.11253 0.13280 Eigenvalues --- 0.13280 0.19526 0.19526 0.19526 0.23884 Eigenvalues --- 0.42308 0.42308 0.42308 0.61534 0.66985 Eigenvalues --- 0.66985 0.66985 0.77890 0.77890 0.77890 Eigenvalues --- 0.90617 0.90617 0.90617 0.94079 0.94079 Angle between quadratic step and forces= 43.31 degrees. ClnCor: largest displacement from symmetrization is 7.80D-12 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.83D-15 for atom 5. 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 2.85222 0.00018 0.00000 0.00030 0.00030 2.85253 X2 -1.68802 0.00010 0.00000 0.00030 0.00030 -1.68772 Y2 -0.97458 0.00006 0.00000 0.00017 0.00017 -0.97441 Z2 3.51991 -0.00003 0.00000 0.00024 0.00024 3.52015 X3 1.68802 -0.00010 0.00000 -0.00030 -0.00030 1.68772 Y3 -0.97458 0.00006 0.00000 0.00017 0.00017 -0.97441 Z3 3.51991 -0.00003 0.00000 0.00024 0.00024 3.52015 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 1.94916 -0.00012 0.00000 -0.00034 -0.00034 1.94881 Z4 3.51991 -0.00003 0.00000 0.00024 0.00024 3.52015 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.68910 -0.00017 0.00000 -0.00029 -0.00029 -2.68939 Z5 -0.95074 -0.00006 0.00000 -0.00010 -0.00010 -0.95084 X6 -1.68802 0.00010 0.00000 0.00030 0.00030 -1.68772 Y6 -3.64347 0.00005 0.00000 -0.00017 -0.00017 -3.64364 Z6 -0.25446 -0.00005 0.00000 -0.00024 -0.00024 -0.25471 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -2.66889 -0.00001 0.00000 -0.00034 -0.00034 -2.66923 Z7 -3.01099 0.00012 0.00000 0.00025 0.00025 -3.01074 X8 1.68802 -0.00010 0.00000 -0.00030 -0.00030 1.68772 Y8 -3.64347 0.00005 0.00000 -0.00017 -0.00017 -3.64364 Z8 -0.25446 -0.00005 0.00000 -0.00024 -0.00024 -0.25471 X9 -2.32883 -0.00014 0.00000 -0.00025 -0.00025 -2.32908 Y9 1.34455 0.00008 0.00000 0.00014 0.00014 1.34469 Z9 -0.95074 -0.00006 0.00000 -0.00010 -0.00010 -0.95084 X10 -2.31132 -0.00001 0.00000 -0.00030 -0.00030 -2.31162 Y10 3.28360 -0.00011 0.00000 -0.00017 -0.00017 3.28343 Z10 -0.25446 -0.00005 0.00000 -0.00024 -0.00024 -0.25471 X11 -2.31132 -0.00001 0.00000 -0.00030 -0.00030 -2.31162 Y11 1.33444 0.00001 0.00000 0.00017 0.00017 1.33461 Z11 -3.01099 0.00012 0.00000 0.00025 0.00025 -3.01074 X12 -3.99935 0.00009 0.00000 0.00000 0.00000 -3.99934 Y12 0.35986 0.00007 0.00000 0.00034 0.00034 0.36021 Z12 -0.25446 -0.00005 0.00000 -0.00024 -0.00024 -0.25471 X13 2.32883 0.00014 0.00000 0.00025 0.00025 2.32908 Y13 1.34455 0.00008 0.00000 0.00014 0.00014 1.34469 Z13 -0.95074 -0.00006 0.00000 -0.00010 -0.00010 -0.95084 X14 2.31132 0.00001 0.00000 0.00030 0.00030 2.31162 Y14 1.33444 0.00001 0.00000 0.00017 0.00017 1.33461 Z14 -3.01099 0.00012 0.00000 0.00025 0.00025 -3.01074 X15 2.31132 0.00001 0.00000 0.00030 0.00030 2.31162 Y15 3.28360 -0.00011 0.00000 -0.00017 -0.00017 3.28343 Z15 -0.25446 -0.00005 0.00000 -0.00024 -0.00024 -0.25471 X16 3.99935 -0.00009 0.00000 0.00000 0.00000 3.99934 Y16 0.35986 0.00007 0.00000 0.00034 0.00034 0.36021 Z16 -0.25446 -0.00005 0.00000 -0.00024 -0.00024 -0.25471 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.000345 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-3.192309D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-033|Freq|UB3LYP|6-31G(d,p)|C4H12N1(1+)| HJC3917|09-May-2019|0||# freq ub3lyp/6-31g(d,p) pop=(nbo,full) geom=co nnectivity||[N(CH3)4]+ freq||1,1|C,-0.0000000013,-0.0000000022,1.50933 115|H,-0.8932620594,-0.515725091,1.86265844|H,0.8932620553,-0.51572509 27,1.8626584415|H,-0.0000000006,1.031450176,1.8626584423|C,-0.00000000 09,-1.4230110538,-0.5031103829|H,-0.8932620591,-1.9280395813,-0.134655 8708|H,0.,-1.4123144914,-1.5933467009|H,0.8932620557,-1.928039583,-0.1 346558693|C,-1.2323637212,0.7115055278,-0.5031103818|H,-1.2231002267,1 .7376074253,-0.1346558674|H,-1.2231002265,0.7061572482,-1.5933466998|H ,-2.1163622855,0.1904321583,-0.1346558697|C,1.2323637234,0.7115055255, -0.5031103797|H,1.2231002305,0.7061572459,-1.5933466978|H,1.2231002302 ,1.737607423,-0.1346558653|H,2.1163622861,0.1904321543,-0.1346558661|N ,0.,-0.0000000007,0.0000000014||Version=EM64W-G09RevD.01|State=1-A1|HF 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EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 15:39:19 2019.