Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8416. 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 21-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\kk4717\Chemistry\Chemistry Labs\Y2 Inorg Comp\KK4717_N CH34_FREQ_631G.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 and MOs 631g ------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87147 0.87147 0.87147 H 0.23299 1.49632 1.49632 H 1.49632 0.23299 1.49632 H 1.49632 1.49632 0.23299 C -0.87147 -0.87147 0.87147 H -1.49632 -0.23299 1.49632 H -1.49632 -1.49632 0.23299 H -0.23299 -1.49632 1.49632 C 0.87147 -0.87147 -0.87147 H 0.23299 -1.49632 -1.49632 H 1.49632 -0.23299 -1.49632 H 1.49632 -1.49632 -0.23299 C -0.87147 0.87147 -0.87147 H -0.23299 1.49632 -1.49632 H -1.49632 0.23299 -1.49632 H -1.49632 1.49632 -0.23299 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 0.871471 0.871471 0.871471 2 1 0 0.232987 1.496316 1.496316 3 1 0 1.496316 0.232987 1.496316 4 1 0 1.496316 1.496316 0.232987 5 6 0 -0.871471 -0.871471 0.871471 6 1 0 -1.496316 -0.232987 1.496316 7 1 0 -1.496316 -1.496316 0.232987 8 1 0 -0.232987 -1.496316 1.496316 9 6 0 0.871471 -0.871471 -0.871471 10 1 0 0.232987 -1.496316 -1.496316 11 1 0 1.496316 -0.232987 -1.496316 12 1 0 1.496316 -1.496316 -0.232987 13 6 0 -0.871471 0.871471 -0.871471 14 1 0 -0.232987 1.496316 -1.496316 15 1 0 -1.496316 0.232987 -1.496316 16 1 0 -1.496316 1.496316 -0.232987 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090195 0.000000 3 H 1.090195 1.786617 0.000000 4 H 1.090195 1.786617 1.786617 0.000000 5 C 2.464892 2.686387 2.686387 3.408884 0.000000 6 H 2.686387 2.445604 3.028692 3.679991 1.090195 7 H 3.408884 3.679991 3.679991 4.232221 1.090195 8 H 2.686387 3.028692 2.445604 3.679991 1.090195 9 C 2.464892 3.408884 2.686387 2.686387 2.464892 10 H 3.408884 4.232221 3.679991 3.679991 2.686387 11 H 2.686387 3.679991 3.028692 2.445604 3.408884 12 H 2.686387 3.679991 2.445604 3.028692 2.686387 13 C 2.464892 2.686387 3.408884 2.686387 2.464892 14 H 2.686387 3.028692 3.679991 2.445604 3.408884 15 H 3.408884 3.679991 4.232221 3.679991 2.686387 16 H 2.686387 2.445604 3.679991 3.028692 2.686387 17 N 1.509432 2.128898 2.128898 2.128898 1.509432 6 7 8 9 10 6 H 0.000000 7 H 1.786617 0.000000 8 H 1.786617 1.786617 0.000000 9 C 3.408884 2.686387 2.686387 0.000000 10 H 3.679991 2.445604 3.028692 1.090195 0.000000 11 H 4.232221 3.679991 3.679991 1.090195 1.786617 12 H 3.679991 3.028692 2.445604 1.090195 1.786617 13 C 2.686387 2.686387 3.408884 2.464892 2.686387 14 H 3.679991 3.679991 4.232221 2.686387 3.028692 15 H 3.028692 2.445604 3.679991 2.686387 2.445604 16 H 2.445604 3.028692 3.679991 3.408884 3.679991 17 N 2.128898 2.128898 2.128898 1.509432 2.128898 11 12 13 14 15 11 H 0.000000 12 H 1.786617 0.000000 13 C 2.686387 3.408884 0.000000 14 H 2.445604 3.679991 1.090195 0.000000 15 H 3.028692 3.679991 1.090195 1.786617 0.000000 16 H 3.679991 4.232221 1.090195 1.786617 1.786617 17 N 2.128898 2.128898 1.509432 2.128898 2.128898 16 17 16 H 0.000000 17 N 2.128898 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 0.871471 0.871471 0.871471 2 1 0 0.232987 1.496316 1.496316 3 1 0 1.496316 0.232987 1.496316 4 1 0 1.496316 1.496316 0.232987 5 6 0 -0.871471 -0.871471 0.871471 6 1 0 -1.496316 -0.232987 1.496316 7 1 0 -1.496316 -1.496316 0.232987 8 1 0 -0.232987 -1.496316 1.496316 9 6 0 0.871471 -0.871471 -0.871471 10 1 0 0.232987 -1.496316 -1.496316 11 1 0 1.496316 -0.232987 -1.496316 12 1 0 1.496316 -1.496316 -0.232987 13 6 0 -0.871471 0.871471 -0.871471 14 1 0 -0.232987 1.496316 -1.496316 15 1 0 -1.496316 0.232987 -1.496316 16 1 0 -1.496316 1.496316 -0.232987 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174549 4.6174549 4.6174549 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 213.0895224220 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) = -214.181326533 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=52709255. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.99D-14 8.33D-09 XBig12= 5.14D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.99D-14 8.33D-09 XBig12= 3.55D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 3.99D-14 8.33D-09 XBig12= 5.19D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 3.99D-14 8.33D-09 XBig12= 5.85D-04 4.29D-03. 12 vectors produced by pass 4 Test12= 3.99D-14 8.33D-09 XBig12= 4.27D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 3.99D-14 8.33D-09 XBig12= 1.55D-08 2.60D-05. 12 vectors produced by pass 6 Test12= 3.99D-14 8.33D-09 XBig12= 4.21D-11 1.13D-06. 3 vectors produced by pass 7 Test12= 3.99D-14 8.33D-09 XBig12= 1.27D-13 4.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 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 -- -14.64879 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19645 -0.92555 -0.92555 -0.92555 -0.80745 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13307 -0.06863 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01163 -0.01163 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29161 0.29161 0.29161 0.29675 Alpha virt. eigenvalues -- 0.29675 0.37127 0.44838 0.44838 0.44838 Alpha virt. eigenvalues -- 0.54821 0.54821 0.54821 0.62477 0.62477 Alpha virt. eigenvalues -- 0.62477 0.67852 0.67852 0.67852 0.67959 Alpha virt. eigenvalues -- 0.72994 0.73112 0.73112 0.73112 0.73822 Alpha virt. eigenvalues -- 0.73822 0.77914 0.77914 0.77914 1.03588 Alpha virt. eigenvalues -- 1.03588 1.27497 1.27497 1.27497 1.30288 Alpha virt. eigenvalues -- 1.30288 1.30288 1.58814 1.61881 1.61881 Alpha virt. eigenvalues -- 1.61881 1.63906 1.63906 1.69274 1.69274 Alpha virt. eigenvalues -- 1.69274 1.82221 1.82221 1.82221 1.83657 Alpha virt. eigenvalues -- 1.86846 1.86846 1.86846 1.90599 1.91312 Alpha virt. eigenvalues -- 1.91312 1.91312 1.92354 1.92354 2.10495 Alpha virt. eigenvalues -- 2.10495 2.10495 2.21823 2.21823 2.21823 Alpha virt. eigenvalues -- 2.40723 2.40723 2.44139 2.44139 2.44139 Alpha virt. eigenvalues -- 2.47224 2.47829 2.47829 2.47829 2.66401 Alpha virt. eigenvalues -- 2.66401 2.66401 2.71261 2.71261 2.75268 Alpha virt. eigenvalues -- 2.75268 2.75268 2.95977 3.03755 3.03755 Alpha virt. eigenvalues -- 3.03755 3.20517 3.20517 3.20517 3.23320 Alpha virt. eigenvalues -- 3.23320 3.23320 3.32440 3.32440 3.96311 Alpha virt. eigenvalues -- 4.31129 4.33170 4.33170 4.33170 Beta occ. eigenvalues -- -14.64879 -10.41437 -10.41437 -10.41437 -10.41435 Beta occ. eigenvalues -- -1.19645 -0.92555 -0.92555 -0.92555 -0.80745 Beta occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Beta occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57934 -0.57934 Beta occ. eigenvalues -- -0.57934 Beta virt. eigenvalues -- -0.13307 -0.06863 -0.06663 -0.06663 -0.06663 Beta virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01163 -0.01163 Beta virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03887 0.03887 Beta virt. eigenvalues -- 0.03887 0.29161 0.29161 0.29161 0.29675 Beta virt. eigenvalues -- 0.29675 0.37127 0.44838 0.44838 0.44838 Beta virt. eigenvalues -- 0.54821 0.54821 0.54821 0.62477 0.62477 Beta virt. eigenvalues -- 0.62477 0.67852 0.67852 0.67852 0.67959 Beta virt. eigenvalues -- 0.72994 0.73112 0.73112 0.73112 0.73822 Beta virt. eigenvalues -- 0.73822 0.77914 0.77914 0.77914 1.03588 Beta virt. eigenvalues -- 1.03588 1.27497 1.27497 1.27497 1.30288 Beta virt. eigenvalues -- 1.30288 1.30288 1.58814 1.61881 1.61881 Beta virt. eigenvalues -- 1.61881 1.63906 1.63906 1.69274 1.69274 Beta virt. eigenvalues -- 1.69274 1.82221 1.82221 1.82221 1.83657 Beta virt. eigenvalues -- 1.86846 1.86846 1.86846 1.90599 1.91312 Beta virt. eigenvalues -- 1.91312 1.91312 1.92354 1.92354 2.10495 Beta virt. eigenvalues -- 2.10495 2.10495 2.21823 2.21823 2.21823 Beta virt. eigenvalues -- 2.40723 2.40723 2.44139 2.44139 2.44139 Beta virt. eigenvalues -- 2.47224 2.47829 2.47829 2.47829 2.66401 Beta virt. eigenvalues -- 2.66401 2.66401 2.71261 2.71261 2.75268 Beta virt. eigenvalues -- 2.75268 2.75268 2.95977 3.03755 3.03755 Beta virt. eigenvalues -- 3.03755 3.20517 3.20517 3.20517 3.23320 Beta virt. eigenvalues -- 3.23320 3.23320 3.32440 3.32440 3.96311 Beta virt. eigenvalues -- 4.31129 4.33170 4.33170 4.33170 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64879 -10.41437 -10.41437 -10.41437 -10.41435 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 -0.00021 -0.00021 4 2PY -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 5 2PZ -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00160 0.00002 0.00002 -0.00018 8 3PY 0.00004 0.00002 0.00002 0.00160 -0.00018 9 3PZ 0.00004 0.00002 0.00160 0.00002 -0.00018 10 4XX 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 11 4YY 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 12 4ZZ 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 13 4XY 0.00010 -0.00008 0.00003 -0.00008 0.00001 14 4XZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 15 4YZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 16 2 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 17 2S -0.00004 0.00196 0.00096 0.00096 0.00108 18 3PX 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 19 3PY 0.00004 0.00002 0.00009 -0.00002 0.00004 20 3PZ 0.00004 0.00002 -0.00002 0.00009 0.00004 21 3 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 22 2S -0.00004 0.00096 0.00096 0.00196 0.00108 23 3PX 0.00004 -0.00002 0.00009 0.00002 0.00004 24 3PY 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 25 3PZ 0.00004 0.00009 -0.00002 0.00002 0.00004 26 4 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 27 2S -0.00004 0.00096 0.00196 0.00096 0.00108 28 3PX 0.00004 -0.00002 0.00002 0.00009 0.00004 29 3PY 0.00004 0.00009 0.00002 -0.00002 0.00004 30 3PZ 0.00002 -0.00008 -0.00011 -0.00008 -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 0.00021 -0.00037 0.00021 35 2PZ -0.00016 0.00021 -0.00037 0.00021 -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 -0.00002 0.00160 0.00018 39 3PZ 0.00004 -0.00002 0.00160 -0.00002 -0.00018 40 4XX 0.00010 0.00445 -0.00436 0.00436 -0.00457 41 4YY 0.00010 0.00436 -0.00436 0.00445 -0.00457 42 4ZZ 0.00010 0.00436 -0.00445 0.00436 -0.00457 43 4XY 0.00010 0.00008 0.00003 0.00008 0.00001 44 4XZ -0.00010 -0.00008 0.00008 0.00003 -0.00001 45 4YZ -0.00010 0.00003 0.00008 -0.00008 -0.00001 46 6 H 1S -0.00002 0.00006 -0.00006 -0.00014 -0.00015 47 2S -0.00004 -0.00096 0.00096 -0.00196 0.00108 48 3PX -0.00004 -0.00002 -0.00009 0.00002 -0.00004 49 3PY -0.00002 -0.00008 0.00008 -0.00011 0.00003 50 3PZ 0.00004 -0.00009 -0.00002 -0.00002 0.00004 51 7 H 1S -0.00002 0.00006 0.00014 0.00006 -0.00015 52 2S -0.00004 -0.00096 0.00196 -0.00096 0.00108 53 3PX -0.00004 -0.00002 -0.00002 0.00009 -0.00004 54 3PY -0.00004 0.00009 -0.00002 -0.00002 -0.00004 55 3PZ 0.00002 0.00008 -0.00011 0.00008 -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 0.00108 58 3PX -0.00002 -0.00011 0.00008 -0.00008 0.00003 59 3PY -0.00004 0.00002 -0.00009 -0.00002 -0.00004 60 3PZ 0.00004 -0.00002 -0.00002 -0.00009 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 -0.00021 -0.00037 0.00021 65 2PZ 0.00016 0.00021 -0.00037 -0.00021 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 0.00002 0.00160 0.00018 69 3PZ -0.00004 -0.00002 0.00160 0.00002 0.00018 70 4XX 0.00010 -0.00445 0.00436 0.00436 -0.00457 71 4YY 0.00010 -0.00436 0.00436 0.00445 -0.00457 72 4ZZ 0.00010 -0.00436 0.00445 0.00436 -0.00457 73 4XY -0.00010 0.00008 0.00003 -0.00008 -0.00001 74 4XZ -0.00010 0.00008 -0.00008 0.00003 -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 0.00108 78 3PX 0.00002 -0.00011 0.00008 0.00008 -0.00003 79 3PY -0.00004 -0.00002 0.00009 -0.00002 -0.00004 80 3PZ -0.00004 -0.00002 -0.00002 0.00009 -0.00004 81 11 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 82 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 83 3PX 0.00004 -0.00002 -0.00009 -0.00002 0.00004 84 3PY -0.00002 0.00008 -0.00008 -0.00011 0.00003 85 3PZ -0.00004 -0.00009 -0.00002 0.00002 -0.00004 86 12 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 87 2S -0.00004 0.00096 -0.00196 -0.00096 0.00108 88 3PX 0.00004 -0.00002 -0.00002 -0.00009 0.00004 89 3PY -0.00004 -0.00009 0.00002 -0.00002 -0.00004 90 3PZ -0.00002 0.00008 -0.00011 -0.00008 0.00003 91 13 C 1S 0.00000 -0.49653 -0.49653 0.49653 0.49637 92 2S -0.00003 -0.02514 -0.02514 0.02514 0.02434 93 2PX 0.00016 -0.00037 -0.00021 0.00021 0.00021 94 2PY -0.00016 0.00021 0.00021 -0.00037 -0.00021 95 2PZ 0.00016 -0.00021 -0.00037 0.00021 0.00021 96 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 97 3PX -0.00004 0.00160 0.00002 -0.00002 0.00018 98 3PY 0.00004 -0.00002 -0.00002 0.00160 -0.00018 99 3PZ -0.00004 0.00002 0.00160 -0.00002 0.00018 100 4XX 0.00010 0.00445 0.00436 -0.00436 -0.00457 101 4YY 0.00010 0.00436 0.00436 -0.00445 -0.00457 102 4ZZ 0.00010 0.00436 0.00445 -0.00436 -0.00457 103 4XY -0.00010 -0.00008 0.00003 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-0.20158 -0.00013 0.56413 39 3PZ 0.00128 0.27880 0.20158 0.00013 0.00013 40 4XX 0.00371 -0.00531 0.00502 0.00301 -0.00600 41 4YY -0.00132 -0.00531 0.00502 -0.00600 0.00301 42 4ZZ -0.00132 -0.00531 0.00502 -0.00600 -0.00600 43 4XY -0.00071 0.00798 0.00876 0.00095 0.00095 44 4XZ 0.00071 -0.00798 -0.00876 -0.00095 0.01308 45 4YZ 0.01750 -0.00798 -0.00876 0.01308 -0.00095 46 6 H 1S 0.08419 -0.01285 0.00756 0.03091 -0.04565 47 2S 0.08310 -0.35533 0.34964 0.30181 -0.66429 48 3PX -0.00108 -0.00157 -0.00339 0.00446 0.00389 49 3PY -0.00159 -0.00923 -0.00267 0.00400 0.00034 50 3PZ -0.00271 0.00157 0.00339 0.00072 -0.00389 51 7 H 1S 0.08419 -0.01285 0.00756 0.03091 0.03091 52 2S 0.08310 -0.35533 0.34964 0.30181 0.30181 53 3PX -0.00108 -0.00157 -0.00339 0.00446 -0.00072 54 3PY 0.00271 -0.00157 -0.00339 -0.00072 0.00446 55 3PZ 0.00159 0.00923 0.00267 -0.00400 -0.00400 56 8 H 1S -0.08628 -0.01285 0.00756 -0.04565 0.03091 57 2S -0.06958 -0.35533 0.34964 -0.66429 0.30181 58 3PX -0.00215 -0.00923 -0.00267 0.00034 0.00400 59 3PY -0.00305 -0.00157 -0.00339 0.00389 0.00446 60 3PZ 0.00305 0.00157 0.00339 -0.00389 0.00072 61 9 C 1S -0.00967 -0.03758 0.07781 0.03510 -0.03510 62 2S 0.02293 0.06595 -0.10853 -0.06643 0.06643 63 2PX -0.22374 0.10162 0.07261 0.22631 -0.01295 64 2PY 0.02221 -0.10162 -0.07261 -0.01295 0.22631 65 2PZ 0.02221 -0.10162 -0.07261 -0.01295 0.01295 66 3S 0.03604 0.52341 -1.10019 -0.33796 0.33796 67 3PX -0.09436 0.27880 0.20158 0.56413 0.00013 68 3PY 0.00128 -0.27880 -0.20158 0.00013 0.56413 69 3PZ 0.00128 -0.27880 -0.20158 0.00013 -0.00013 70 4XX -0.00371 -0.00531 0.00502 -0.00301 -0.00600 71 4YY 0.00132 -0.00531 0.00502 0.00600 0.00301 72 4ZZ 0.00132 -0.00531 0.00502 0.00600 -0.00600 73 4XY -0.00071 -0.00798 -0.00876 0.00095 -0.00095 74 4XZ -0.00071 -0.00798 -0.00876 0.00095 0.01308 75 4YZ 0.01750 0.00798 0.00876 0.01308 0.00095 76 10 H 1S 0.08628 -0.01285 0.00756 0.04565 0.03091 77 2S 0.06958 -0.35533 0.34964 0.66429 0.30181 78 3PX -0.00215 0.00923 0.00267 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0.20158 0.00013 0.56413 99 3PZ -0.00128 -0.27880 -0.20158 -0.00013 0.00013 100 4XX 0.00371 -0.00531 0.00502 0.00301 0.00600 101 4YY -0.00132 -0.00531 0.00502 -0.00600 -0.00301 102 4ZZ -0.00132 -0.00531 0.00502 -0.00600 0.00600 103 4XY 0.00071 -0.00798 -0.00876 -0.00095 0.00095 104 4XZ -0.00071 0.00798 0.00876 0.00095 0.01308 105 4YZ 0.01750 -0.00798 -0.00876 0.01308 0.00095 106 14 H 1S -0.08628 -0.01285 0.00756 -0.04565 -0.03091 107 2S -0.06958 -0.35533 0.34964 -0.66429 -0.30181 108 3PX -0.00215 -0.00923 -0.00267 0.00034 -0.00400 109 3PY 0.00305 0.00157 0.00339 -0.00389 0.00446 110 3PZ -0.00305 -0.00157 -0.00339 0.00389 0.00072 111 15 H 1S 0.08419 -0.01285 0.00756 0.03091 0.04565 112 2S 0.08310 -0.35533 0.34964 0.30181 0.66429 113 3PX -0.00108 -0.00157 -0.00339 0.00446 -0.00389 114 3PY 0.00159 0.00923 0.00267 -0.00400 0.00034 115 3PZ 0.00271 -0.00157 -0.00339 -0.00072 -0.00389 116 16 H 1S 0.08419 -0.01285 0.00756 0.03091 -0.03091 117 2S 0.08310 -0.35533 0.34964 0.30181 -0.30181 118 3PX 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0.00105 -0.03713 0.00105 -0.08714 22 2S -0.30181 -0.60443 -0.11331 -0.60443 -0.63570 23 3PX -0.00072 0.00047 -0.00434 -0.00400 -0.00055 24 3PY 0.00400 0.00336 -0.00702 0.00336 -0.00140 25 3PZ 0.00446 -0.00400 -0.00434 0.00047 -0.00651 26 4 H 1S 0.04565 0.00105 0.00105 -0.03713 -0.02379 27 2S 0.66429 -0.60443 -0.60443 -0.11331 -0.17352 28 3PX 0.00389 0.00047 -0.00400 -0.00434 0.00342 29 3PY 0.00389 -0.00400 0.00047 -0.00434 -0.00535 30 3PZ 0.00034 0.00336 0.00336 -0.00702 -0.00038 31 5 C 1S 0.03510 0.07442 0.07442 -0.07442 0.00000 32 2S -0.06643 -0.10051 -0.10051 0.10051 0.00000 33 2PX -0.01295 0.08281 -0.06455 0.06455 -0.13074 34 2PY -0.01295 -0.06455 0.08281 0.06455 0.10271 35 2PZ 0.22631 0.06455 0.06455 0.08281 -0.02803 36 3S -0.33796 -1.24188 -1.24188 1.24188 0.00000 37 3PX 0.00013 0.14787 -0.24091 0.24091 -0.48256 38 3PY 0.00013 -0.24091 0.14787 0.24091 0.37909 39 3PZ 0.56413 0.24091 0.24091 0.14787 -0.10347 40 4XX 0.00600 -0.00694 0.01085 -0.01085 -0.00613 41 4YY 0.00600 0.01085 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0.07442 0.07442 0.00000 62 2S 0.06643 0.10051 -0.10051 -0.10051 0.00000 63 2PX -0.01295 0.08281 0.06455 0.06455 0.13074 64 2PY 0.01295 0.06455 0.08281 -0.06455 0.10271 65 2PZ 0.22631 0.06455 -0.06455 0.08281 0.02803 66 3S 0.33796 1.24188 -1.24188 -1.24188 0.00000 67 3PX 0.00013 0.14787 0.24091 0.24091 0.48256 68 3PY -0.00013 0.24091 0.14787 -0.24091 0.37909 69 3PZ 0.56413 0.24091 -0.24091 0.14787 0.10347 70 4XX -0.00600 0.00694 0.01085 0.01085 -0.00613 71 4YY -0.00600 -0.01085 -0.00694 0.01085 0.00481 72 4ZZ 0.00301 -0.01085 0.01085 -0.00694 0.00131 73 4XY 0.01308 0.00219 -0.00219 -0.00689 0.00505 74 4XZ -0.00095 0.00219 -0.00689 -0.00219 0.01849 75 4YZ 0.00095 -0.00689 0.00219 0.00219 0.02353 76 10 H 1S 0.03091 -0.03713 -0.00105 -0.00105 0.11093 77 2S 0.30181 -0.11331 0.60443 0.60443 0.80922 78 3PX -0.00400 -0.00702 -0.00336 -0.00336 0.00178 79 3PY -0.00072 0.00434 0.00047 -0.00400 -0.00309 80 3PZ 0.00446 0.00434 -0.00400 0.00047 -0.00590 81 11 H 1S 0.03091 0.00105 0.03713 -0.00105 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0.18048 118 3PX -0.22317 0.20938 0.27538 0.27363 0.16642 119 3PY 0.20938 -0.22317 -0.27538 -0.26637 -0.17781 120 3PZ 0.19122 -0.19122 -0.26635 -0.29136 -0.18574 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 0.02405 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.02405 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.02405 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX -0.51120 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 -0.51120 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 -0.51120 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00812 -0.18472 131 4YY 0.00000 0.00000 0.00000 -0.16404 0.08533 132 4ZZ 0.00000 0.00000 0.00000 0.15592 0.09939 133 4XY 0.00000 0.00000 -0.27783 0.00000 0.00000 134 4XZ 0.00000 -0.27783 0.00000 0.00000 0.00000 135 4YZ -0.27783 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 (A1)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 3.96311 4.31129 4.33170 4.33170 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0.19962 0.28615 0.01811 0.29863 54 3PY 0.19962 0.14869 0.29863 -0.01811 0.28615 55 3PZ 0.14962 0.14962 0.29135 0.00000 0.29135 56 8 H 1S 0.12646 0.21862 -0.35486 0.35486 0.00000 57 2S 0.18775 0.30823 -0.34220 0.34220 0.00000 58 3PX -0.14962 -0.31482 0.29135 -0.29135 0.00000 59 3PY 0.19962 0.26909 -0.29863 0.28615 -0.01811 60 3PZ -0.14869 -0.26909 0.28615 -0.29863 -0.01811 61 9 C 1S 0.05674 -0.05674 0.00000 0.00000 0.00000 62 2S -0.44389 0.44389 0.00000 0.00000 0.00000 63 2PX -0.18704 0.03550 -0.31283 -0.31283 0.00000 64 2PY 0.03550 -0.18704 0.00000 -0.31283 -0.31283 65 2PZ 0.18704 -0.18704 -0.31283 0.00000 0.31283 66 3S -0.38478 0.38478 0.00000 0.00000 0.00000 67 3PX -0.18542 0.13524 -0.36036 -0.36036 0.00000 68 3PY 0.13524 -0.18542 0.00000 -0.36036 -0.36036 69 3PZ 0.18542 -0.18542 -0.36036 0.00000 0.36036 70 4XX 0.03520 -0.12605 0.02445 0.02445 0.00000 71 4YY 0.12605 -0.03520 0.00000 -0.02445 -0.02445 72 4ZZ 0.03520 -0.03520 -0.02445 0.00000 0.02445 73 4XY -0.25897 0.25897 0.40203 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0.31283 0.00000 94 2PY 0.03550 -0.18704 0.00000 0.31283 -0.31283 95 2PZ -0.18704 0.18704 0.31283 0.00000 -0.31283 96 3S 0.38478 -0.38478 0.00000 0.00000 0.00000 97 3PX -0.18542 0.13524 -0.36036 0.36036 0.00000 98 3PY 0.13524 -0.18542 0.00000 0.36036 -0.36036 99 3PZ -0.18542 0.18542 0.36036 0.00000 -0.36036 100 4XX -0.03520 0.12605 -0.02445 0.02445 0.00000 101 4YY -0.12605 0.03520 0.00000 -0.02445 0.02445 102 4ZZ -0.03520 0.03520 0.02445 0.00000 -0.02445 103 4XY 0.25897 -0.25897 -0.40203 0.00000 0.40203 104 4XZ -0.11968 0.25897 0.00000 -0.40203 0.40203 105 4YZ 0.25897 -0.11968 0.40203 -0.40203 0.00000 106 14 H 1S -0.12646 0.21862 0.35486 -0.35486 0.00000 107 2S -0.18775 0.30823 0.34220 -0.34220 0.00000 108 3PX 0.14962 -0.31482 -0.29135 0.29135 0.00000 109 3PY 0.19962 -0.26909 -0.29863 0.28615 0.01811 110 3PZ -0.14869 0.26909 0.28615 -0.29863 0.01811 111 15 H 1S -0.21862 0.12646 0.00000 0.35486 -0.35486 112 2S -0.30823 0.18775 0.00000 0.34220 -0.34220 113 3PX -0.26909 0.19962 0.01811 0.28615 -0.29863 114 3PY -0.31482 0.14962 0.00000 0.29135 -0.29135 115 3PZ -0.26909 0.14869 -0.01811 0.29863 -0.28615 116 16 H 1S -0.12646 0.12646 -0.35486 0.00000 0.35486 117 2S -0.18775 0.18775 -0.34220 0.00000 0.34220 118 3PX -0.14869 0.19962 -0.28615 -0.01811 0.29863 119 3PY 0.19962 -0.14869 0.29863 -0.01811 -0.28615 120 3PZ 0.14962 -0.14962 0.29135 0.00000 -0.29135 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.12557 0.00000 0.00000 0.00000 124 2PY 0.12557 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.35952 0.00000 0.00000 0.00000 128 3PY 0.35952 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.34995 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.34995 0.00000 0.00000 0.00000 126 127 128 129 130 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 3.23320 3.23320 3.23320 3.32440 3.32440 1 1 C 1S -0.01842 -0.01842 -0.01842 0.00000 0.00000 2 2S -0.00386 -0.00386 -0.00386 0.00000 0.00000 3 2PX -0.40998 0.10545 0.10545 0.01741 -0.34409 4 2PY 0.10545 -0.40998 0.10545 -0.30670 0.15697 5 2PZ 0.10545 0.10545 -0.40998 0.28929 0.18713 6 3S 0.30680 0.30680 0.30680 0.00000 0.00000 7 3PX -0.33719 0.00255 0.00255 0.01370 -0.27063 8 3PY 0.00255 -0.33719 0.00255 -0.24122 0.12345 9 3PZ 0.00255 0.00255 -0.33719 0.22752 0.14717 10 4XX -0.04297 -0.06852 -0.06852 0.00201 -0.03979 11 4YY -0.06852 -0.04297 -0.06852 -0.03546 0.01815 12 4ZZ -0.06852 -0.06852 -0.04297 0.03345 0.02164 13 4XY -0.14474 -0.14474 0.55097 -0.43619 -0.28215 14 4XZ -0.14474 0.55097 -0.14474 0.46245 -0.23668 15 4YZ 0.55097 -0.14474 -0.14474 -0.02626 0.51883 16 2 H 1S -0.36247 0.22529 0.22529 0.01975 -0.39036 17 2S 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-0.14620 0.14620 0.01697 -0.33531 58 3PX -0.26635 0.19122 -0.19122 -0.01746 0.34509 59 3PY 0.27538 -0.22317 0.20938 0.00944 -0.32012 60 3PZ -0.27538 0.20938 -0.22317 -0.02293 0.31944 61 9 C 1S -0.01842 0.01842 0.01842 0.00000 0.00000 62 2S -0.00386 0.00386 0.00386 0.00000 0.00000 63 2PX -0.40998 -0.10545 -0.10545 0.01741 -0.34409 64 2PY -0.10545 -0.40998 0.10545 0.30670 -0.15697 65 2PZ -0.10545 0.10545 -0.40998 -0.28929 -0.18713 66 3S 0.30680 -0.30680 -0.30680 0.00000 0.00000 67 3PX -0.33719 -0.00255 -0.00255 0.01370 -0.27063 68 3PY -0.00255 -0.33719 0.00255 0.24122 -0.12345 69 3PZ -0.00255 0.00255 -0.33719 -0.22752 -0.14717 70 4XX -0.04297 0.06852 0.06852 0.00201 -0.03979 71 4YY -0.06852 0.04297 0.06852 -0.03546 0.01815 72 4ZZ -0.06852 0.06852 0.04297 0.03345 0.02164 73 4XY 0.14474 -0.14474 0.55097 0.43619 0.28215 74 4XZ 0.14474 0.55097 -0.14474 -0.46245 0.23668 75 4YZ 0.55097 0.14474 0.14474 -0.02626 0.51883 76 10 H 1S -0.36247 -0.22529 -0.22529 0.01975 -0.39036 77 2S -0.22201 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0.13509 0.13509 0.00000 68 3PY 0.27018 0.13509 0.13509 0.00000 69 3PZ 0.27018 0.13509 0.13509 0.00000 70 4XX -0.01203 -0.00601 -0.00601 0.00000 71 4YY -0.01203 -0.00601 -0.00601 0.00000 72 4ZZ -0.01203 -0.00601 -0.00601 0.00000 73 4XY 0.01189 0.00594 0.00594 0.00000 74 4XZ 0.01189 0.00594 0.00594 0.00000 75 4YZ 0.01189 0.00594 0.00594 0.00000 76 10 H 1S 0.52575 0.26288 0.26288 0.00000 77 2S 0.28074 0.14037 0.14037 0.00000 78 3PX 0.00345 0.00173 0.00173 0.00000 79 3PY 0.00420 0.00210 0.00210 0.00000 80 3PZ 0.00420 0.00210 0.00210 0.00000 81 11 H 1S 0.52575 0.26288 0.26288 0.00000 82 2S 0.28074 0.14037 0.14037 0.00000 83 3PX 0.00420 0.00210 0.00210 0.00000 84 3PY 0.00345 0.00173 0.00173 0.00000 85 3PZ 0.00420 0.00210 0.00210 0.00000 86 12 H 1S 0.52575 0.26288 0.26288 0.00000 87 2S 0.28074 0.14037 0.14037 0.00000 88 3PX 0.00420 0.00210 0.00210 0.00000 89 3PY 0.00420 0.00210 0.00210 0.00000 90 3PZ 0.00345 0.00173 0.00173 0.00000 91 13 C 1S 1.99207 0.99604 0.99604 0.00000 92 2S 0.69483 0.34741 0.34741 0.00000 93 2PX 0.69693 0.34847 0.34847 0.00000 94 2PY 0.69693 0.34847 0.34847 0.00000 95 2PZ 0.69693 0.34847 0.34847 0.00000 96 3S 0.60780 0.30390 0.30390 0.00000 97 3PX 0.27018 0.13509 0.13509 0.00000 98 3PY 0.27018 0.13509 0.13509 0.00000 99 3PZ 0.27018 0.13509 0.13509 0.00000 100 4XX -0.01203 -0.00601 -0.00601 0.00000 101 4YY -0.01203 -0.00601 -0.00601 0.00000 102 4ZZ -0.01203 -0.00601 -0.00601 0.00000 103 4XY 0.01189 0.00594 0.00594 0.00000 104 4XZ 0.01189 0.00594 0.00594 0.00000 105 4YZ 0.01189 0.00594 0.00594 0.00000 106 14 H 1S 0.52575 0.26288 0.26288 0.00000 107 2S 0.28074 0.14037 0.14037 0.00000 108 3PX 0.00345 0.00173 0.00173 0.00000 109 3PY 0.00420 0.00210 0.00210 0.00000 110 3PZ 0.00420 0.00210 0.00210 0.00000 111 15 H 1S 0.52575 0.26288 0.26288 0.00000 112 2S 0.28074 0.14037 0.14037 0.00000 113 3PX 0.00420 0.00210 0.00210 0.00000 114 3PY 0.00345 0.00173 0.00173 0.00000 115 3PZ 0.00420 0.00210 0.00210 0.00000 116 16 H 1S 0.52575 0.26288 0.26288 0.00000 117 2S 0.28074 0.14037 0.14037 0.00000 118 3PX 0.00420 0.00210 0.00210 0.00000 119 3PY 0.00420 0.00210 0.00210 0.00000 120 3PZ 0.00345 0.00173 0.00173 0.00000 121 17 N 1S 1.99176 0.99588 0.99588 0.00000 122 2S 0.77960 0.38980 0.38980 0.00000 123 2PX 0.82470 0.41235 0.41235 0.00000 124 2PY 0.82470 0.41235 0.41235 0.00000 125 2PZ 0.82470 0.41235 0.41235 0.00000 126 3S 0.88667 0.44334 0.44334 0.00000 127 3PX 0.41438 0.20719 0.20719 0.00000 128 3PY 0.41438 0.20719 0.20719 0.00000 129 3PZ 0.41438 0.20719 0.20719 0.00000 130 4XX -0.00508 -0.00254 -0.00254 0.00000 131 4YY -0.00508 -0.00254 -0.00254 0.00000 132 4ZZ -0.00508 -0.00254 -0.00254 0.00000 133 4XY 0.01243 0.00622 0.00622 0.00000 134 4XZ 0.01243 0.00622 0.00622 0.00000 135 4YZ 0.01243 0.00622 0.00622 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928678 0.390115 0.390115 0.390115 -0.045901 -0.002990 2 H 0.390115 0.499876 -0.023033 -0.023033 -0.002990 0.003157 3 H 0.390115 -0.023033 0.499876 -0.023033 -0.002990 -0.000389 4 H 0.390115 -0.023033 -0.023033 0.499876 0.003863 0.000011 5 C -0.045901 -0.002990 -0.002990 0.003863 4.928678 0.390115 6 H -0.002990 0.003157 -0.000389 0.000011 0.390115 0.499876 7 H 0.003863 0.000011 0.000011 -0.000192 0.390115 -0.023033 8 H -0.002990 -0.000389 0.003157 0.000011 0.390115 -0.023033 9 C -0.045901 0.003863 -0.002990 -0.002990 -0.045901 0.003863 10 H 0.003863 -0.000192 0.000011 0.000011 -0.002990 0.000011 11 H -0.002990 0.000011 -0.000389 0.003157 0.003863 -0.000192 12 H -0.002990 0.000011 0.003157 -0.000389 -0.002990 0.000011 13 C -0.045901 -0.002990 0.003863 -0.002990 -0.045901 -0.002990 14 H -0.002990 -0.000389 0.000011 0.003157 0.003863 0.000011 15 H 0.003863 0.000011 -0.000192 0.000011 -0.002990 -0.000389 16 H -0.002990 0.003157 0.000011 -0.000389 -0.002990 0.003157 17 N 0.240646 -0.028840 -0.028840 -0.028840 0.240646 -0.028840 7 8 9 10 11 12 1 C 0.003863 -0.002990 -0.045901 0.003863 -0.002990 -0.002990 2 H 0.000011 -0.000389 0.003863 -0.000192 0.000011 0.000011 3 H 0.000011 0.003157 -0.002990 0.000011 -0.000389 0.003157 4 H -0.000192 0.000011 -0.002990 0.000011 0.003157 -0.000389 5 C 0.390115 0.390115 -0.045901 -0.002990 0.003863 -0.002990 6 H -0.023033 -0.023033 0.003863 0.000011 -0.000192 0.000011 7 H 0.499876 -0.023033 -0.002990 0.003157 0.000011 -0.000389 8 H -0.023033 0.499876 -0.002990 -0.000389 0.000011 0.003157 9 C -0.002990 -0.002990 4.928678 0.390115 0.390115 0.390115 10 H 0.003157 -0.000389 0.390115 0.499876 -0.023033 -0.023033 11 H 0.000011 0.000011 0.390115 -0.023033 0.499876 -0.023033 12 H -0.000389 0.003157 0.390115 -0.023033 -0.023033 0.499876 13 C -0.002990 0.003863 -0.045901 -0.002990 -0.002990 0.003863 14 H 0.000011 -0.000192 -0.002990 -0.000389 0.003157 0.000011 15 H 0.003157 0.000011 -0.002990 0.003157 -0.000389 0.000011 16 H -0.000389 0.000011 0.003863 0.000011 0.000011 -0.000192 17 N -0.028840 -0.028840 0.240646 -0.028840 -0.028840 -0.028840 13 14 15 16 17 1 C -0.045901 -0.002990 0.003863 -0.002990 0.240646 2 H -0.002990 -0.000389 0.000011 0.003157 -0.028840 3 H 0.003863 0.000011 -0.000192 0.000011 -0.028840 4 H -0.002990 0.003157 0.000011 -0.000389 -0.028840 5 C -0.045901 0.003863 -0.002990 -0.002990 0.240646 6 H -0.002990 0.000011 -0.000389 0.003157 -0.028840 7 H -0.002990 0.000011 0.003157 -0.000389 -0.028840 8 H 0.003863 -0.000192 0.000011 0.000011 -0.028840 9 C -0.045901 -0.002990 -0.002990 0.003863 0.240646 10 H -0.002990 -0.000389 0.003157 0.000011 -0.028840 11 H -0.002990 0.003157 -0.000389 0.000011 -0.028840 12 H 0.003863 0.000011 0.000011 -0.000192 -0.028840 13 C 4.928678 0.390115 0.390115 0.390115 0.240646 14 H 0.390115 0.499876 -0.023033 -0.023033 -0.028840 15 H 0.390115 -0.023033 0.499876 -0.023033 -0.028840 16 H 0.390115 -0.023033 -0.023033 0.499876 -0.028840 17 N 0.240646 -0.028840 -0.028840 -0.028840 6.780801 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 -0.195615 0.000000 2 H 0.181647 0.000000 3 H 0.181647 0.000000 4 H 0.181647 0.000000 5 C -0.195615 0.000000 6 H 0.181647 0.000000 7 H 0.181647 0.000000 8 H 0.181647 0.000000 9 C -0.195615 0.000000 10 H 0.181647 0.000000 11 H 0.181647 0.000000 12 H 0.181647 0.000000 13 C -0.195615 0.000000 14 H 0.181647 0.000000 15 H 0.181647 0.000000 16 H 0.181647 0.000000 17 N -0.397310 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 0.349327 0.000000 5 C 0.349327 0.000000 9 C 0.349327 0.000000 13 C 0.349327 0.000000 17 N -0.397310 0.000000 APT charges: 1 1 C 0.190560 2 H 0.049953 3 H 0.049953 4 H 0.049953 5 C 0.190560 6 H 0.049953 7 H 0.049953 8 H 0.049953 9 C 0.190560 10 H 0.049953 11 H 0.049953 12 H 0.049953 13 C 0.190560 14 H 0.049953 15 H 0.049953 16 H 0.049953 17 N -0.361670 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340417 5 C 0.340417 9 C 0.340417 13 C 0.340417 17 N -0.361670 Electronic spatial extent (au): = 447.1176 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= -25.8380 YY= -25.8380 ZZ= -25.8380 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= 0.9840 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0935 YYYY= -181.0935 ZZZZ= -181.0935 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9835 XXZZ= -53.9835 YYZZ= -53.9835 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130895224220D+02 E-N=-9.116389211522D+02 KE= 2.120112542418D+02 Symmetry A KE= 8.621742634284D+01 Symmetry B1 KE= 4.193127596631D+01 Symmetry B2 KE= 4.193127596631D+01 Symmetry B3 KE= 4.193127596631D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648793 21.960533 2 (T2)--O -10.414368 15.884882 3 (T2)--O -10.414368 15.884882 4 (T2)--O -10.414368 15.884882 5 (A1)--O -10.414349 15.880952 6 (A1)--O -1.196454 1.779399 7 (T2)--O -0.925554 1.425066 8 (T2)--O -0.925554 1.425066 9 (T2)--O -0.925554 1.425066 10 (A1)--O -0.807447 1.477500 11 (T2)--O -0.698960 1.209720 12 (T2)--O -0.698960 1.209720 13 (T2)--O -0.698960 1.209720 14 (E)--O -0.622474 1.005165 15 (E)--O -0.622474 1.005165 16 (T1)--O -0.580343 1.123497 17 (T1)--O -0.580343 1.123497 18 (T1)--O -0.580343 1.123497 19 (T2)--O -0.579338 1.322473 20 (T2)--O -0.579338 1.322473 21 (T2)--O -0.579338 1.322473 22 (A1)--V -0.133069 1.097681 23 (A1)--V -0.068626 1.893937 24 (T2)--V -0.066632 1.236875 25 (T2)--V -0.066632 1.236875 26 (T2)--V -0.066632 1.236875 27 (T2)--V -0.026324 1.422982 28 (T2)--V -0.026324 1.422982 29 (T2)--V -0.026324 1.422982 30 (E)--V -0.011631 0.925528 31 (E)--V -0.011631 0.925528 32 (T2)--V -0.004284 1.250757 33 (T2)--V -0.004284 1.250757 34 (T2)--V -0.004284 1.250757 35 (T1)--V 0.038865 1.082454 36 (T1)--V 0.038865 1.082454 37 (T1)--V 0.038865 1.082454 38 (T2)--V 0.291614 1.860744 39 (T2)--V 0.291614 1.860744 40 (T2)--V 0.291614 1.860744 41 (E)--V 0.296751 1.612329 42 (E)--V 0.296751 1.612329 43 (A1)--V 0.371269 2.562275 44 (T2)--V 0.448381 1.799496 45 (T2)--V 0.448381 1.799496 46 (T2)--V 0.448381 1.799496 47 (T2)--V 0.548208 2.690459 48 (T2)--V 0.548208 2.690459 49 (T2)--V 0.548208 2.690459 50 (T1)--V 0.624773 2.184531 51 (T1)--V 0.624773 2.184531 52 (T1)--V 0.624773 2.184531 53 (T1)--V 0.678521 2.038965 54 (T1)--V 0.678521 2.038965 55 (T1)--V 0.678521 2.038965 56 (A1)--V 0.679590 2.464841 57 (A1)--V 0.729943 2.008755 58 (T2)--V 0.731122 2.542644 59 (T2)--V 0.731122 2.542644 60 (T2)--V 0.731122 2.542644 61 (E)--V 0.738225 2.409619 62 (E)--V 0.738225 2.409619 63 (T2)--V 0.779137 2.514919 64 (T2)--V 0.779137 2.514919 65 (T2)--V 0.779137 2.514919 66 (E)--V 1.035884 2.366827 67 (E)--V 1.035884 2.366827 68 (T2)--V 1.274972 2.475886 69 (T2)--V 1.274972 2.475886 70 (T2)--V 1.274972 2.475886 71 (T1)--V 1.302878 2.559950 72 (T1)--V 1.302878 2.559950 73 (T1)--V 1.302878 2.559950 74 (A1)--V 1.588138 3.270484 75 (T2)--V 1.618807 3.118519 76 (T2)--V 1.618807 3.118519 77 (T2)--V 1.618807 3.118519 78 (E)--V 1.639058 2.948524 79 (E)--V 1.639058 2.948524 80 (T2)--V 1.692739 3.372410 81 (T2)--V 1.692739 3.372410 82 (T2)--V 1.692739 3.372410 83 (T1)--V 1.822215 2.892524 84 (T1)--V 1.822215 2.892524 85 (T1)--V 1.822215 2.892524 86 (A2)--V 1.836568 2.834222 87 (T2)--V 1.868463 3.234712 88 (T2)--V 1.868463 3.234712 89 (T2)--V 1.868463 3.234712 90 (A1)--V 1.905991 3.698805 91 (T1)--V 1.913121 3.202325 92 (T1)--V 1.913121 3.202325 93 (T1)--V 1.913121 3.202325 94 (E)--V 1.923544 3.138734 95 (E)--V 1.923544 3.138734 96 (T2)--V 2.104945 3.465504 97 (T2)--V 2.104945 3.465504 98 (T2)--V 2.104945 3.465504 99 (T1)--V 2.218234 3.347379 100 (T1)--V 2.218234 3.347379 101 (T1)--V 2.218234 3.347379 102 (E)--V 2.407225 3.679630 103 (E)--V 2.407225 3.679630 104 (T2)--V 2.441387 3.627486 105 (T2)--V 2.441387 3.627486 106 (T2)--V 2.441387 3.627486 107 (A1)--V 2.472241 3.568537 108 (T2)--V 2.478290 3.769406 109 (T2)--V 2.478290 3.769406 110 (T2)--V 2.478290 3.769406 111 (T1)--V 2.664006 3.788364 112 (T1)--V 2.664006 3.788364 113 (T1)--V 2.664006 3.788364 114 (E)--V 2.712615 4.020574 115 (E)--V 2.712615 4.020574 116 (T2)--V 2.752682 4.201712 117 (T2)--V 2.752682 4.201712 118 (T2)--V 2.752682 4.201712 119 (A1)--V 2.959767 4.909357 120 (T2)--V 3.037552 4.951275 121 (T2)--V 3.037552 4.951275 122 (T2)--V 3.037552 4.951275 123 (T1)--V 3.205165 5.056476 124 (T1)--V 3.205165 5.056476 125 (T1)--V 3.205165 5.056476 126 (T2)--V 3.233205 5.098922 127 (T2)--V 3.233205 5.098922 128 (T2)--V 3.233205 5.098922 129 (E)--V 3.324403 5.146981 130 (E)--V 3.324403 5.146981 131 (A1)--V 3.963110 10.541130 132 (A1)--V 4.311290 10.095562 133 (T2)--V 4.331702 10.115437 134 (T2)--V 4.331702 10.115437 135 (T2)--V 4.331702 10.115437 Orbital energies and kinetic energies (beta): 1 2 1 (A1)--O -14.648793 21.960533 2 (T2)--O -10.414368 15.884882 3 (T2)--O -10.414368 15.884882 4 (T2)--O -10.414368 15.884882 5 (A1)--O -10.414349 15.880952 6 (A1)--O -1.196454 1.779399 7 (T2)--O -0.925554 1.425066 8 (T2)--O -0.925554 1.425066 9 (T2)--O -0.925554 1.425066 10 (A1)--O -0.807447 1.477500 11 (T2)--O -0.698960 1.209720 12 (T2)--O -0.698960 1.209720 13 (T2)--O -0.698960 1.209720 14 (E)--O -0.622474 1.005165 15 (E)--O -0.622474 1.005165 16 (T1)--O -0.580343 1.123497 17 (T1)--O -0.580343 1.123497 18 (T1)--O -0.580343 1.123497 19 (T2)--O -0.579338 1.322473 20 (T2)--O -0.579338 1.322473 21 (T2)--O -0.579338 1.322473 22 (A1)--V -0.133069 1.097681 23 (A1)--V -0.068626 1.893937 24 (T2)--V -0.066632 1.236875 25 (T2)--V -0.066632 1.236875 26 (T2)--V -0.066632 1.236875 27 (T2)--V -0.026324 1.422982 28 (T2)--V -0.026324 1.422982 29 (T2)--V -0.026324 1.422982 30 (E)--V -0.011631 0.925528 31 (E)--V -0.011631 0.925528 32 (T2)--V -0.004284 1.250757 33 (T2)--V -0.004284 1.250757 34 (T2)--V -0.004284 1.250757 35 (T1)--V 0.038865 1.082454 36 (T1)--V 0.038865 1.082454 37 (T1)--V 0.038865 1.082454 38 (T2)--V 0.291614 1.860744 39 (T2)--V 0.291614 1.860744 40 (T2)--V 0.291614 1.860744 41 (E)--V 0.296751 1.612329 42 (E)--V 0.296751 1.612329 43 (A1)--V 0.371269 2.562275 44 (T2)--V 0.448381 1.799496 45 (T2)--V 0.448381 1.799496 46 (T2)--V 0.448381 1.799496 47 (T2)--V 0.548208 2.690459 48 (T2)--V 0.548208 2.690459 49 (T2)--V 0.548208 2.690459 50 (T1)--V 0.624773 2.184531 51 (T1)--V 0.624773 2.184531 52 (T1)--V 0.624773 2.184531 53 (T1)--V 0.678521 2.038965 54 (T1)--V 0.678521 2.038965 55 (T1)--V 0.678521 2.038965 56 (A1)--V 0.679590 2.464841 57 (A1)--V 0.729943 2.008755 58 (T2)--V 0.731122 2.542644 59 (T2)--V 0.731122 2.542644 60 (T2)--V 0.731122 2.542644 61 (E)--V 0.738225 2.409619 62 (E)--V 0.738225 2.409619 63 (T2)--V 0.779137 2.514919 64 (T2)--V 0.779137 2.514919 65 (T2)--V 0.779137 2.514919 66 (E)--V 1.035884 2.366827 67 (E)--V 1.035884 2.366827 68 (T2)--V 1.274972 2.475886 69 (T2)--V 1.274972 2.475886 70 (T2)--V 1.274972 2.475886 71 (T1)--V 1.302878 2.559950 72 (T1)--V 1.302878 2.559950 73 (T1)--V 1.302878 2.559950 74 (A1)--V 1.588138 3.270484 75 (T2)--V 1.618807 3.118519 76 (T2)--V 1.618807 3.118519 77 (T2)--V 1.618807 3.118519 78 (E)--V 1.639058 2.948524 79 (E)--V 1.639058 2.948524 80 (T2)--V 1.692739 3.372410 81 (T2)--V 1.692739 3.372410 82 (T2)--V 1.692739 3.372410 83 (T1)--V 1.822215 2.892524 84 (T1)--V 1.822215 2.892524 85 (T1)--V 1.822215 2.892524 86 (A2)--V 1.836568 2.834222 87 (T2)--V 1.868463 3.234712 88 (T2)--V 1.868463 3.234712 89 (T2)--V 1.868463 3.234712 90 (A1)--V 1.905991 3.698805 91 (T1)--V 1.913121 3.202325 92 (T1)--V 1.913121 3.202325 93 (T1)--V 1.913121 3.202325 94 (E)--V 1.923544 3.138734 95 (E)--V 1.923544 3.138734 96 (T2)--V 2.104945 3.465504 97 (T2)--V 2.104945 3.465504 98 (T2)--V 2.104945 3.465504 99 (T1)--V 2.218234 3.347379 100 (T1)--V 2.218234 3.347379 101 (T1)--V 2.218234 3.347379 102 (E)--V 2.407225 3.679630 103 (E)--V 2.407225 3.679630 104 (T2)--V 2.441387 3.627486 105 (T2)--V 2.441387 3.627486 106 (T2)--V 2.441387 3.627486 107 (A1)--V 2.472241 3.568537 108 (T2)--V 2.478290 3.769406 109 (T2)--V 2.478290 3.769406 110 (T2)--V 2.478290 3.769406 111 (T1)--V 2.664006 3.788364 112 (T1)--V 2.664006 3.788364 113 (T1)--V 2.664006 3.788364 114 (E)--V 2.712615 4.020574 115 (E)--V 2.712615 4.020574 116 (T2)--V 2.752682 4.201712 117 (T2)--V 2.752682 4.201712 118 (T2)--V 2.752682 4.201712 119 (A1)--V 2.959767 4.909357 120 (T2)--V 3.037552 4.951275 121 (T2)--V 3.037552 4.951275 122 (T2)--V 3.037552 4.951275 123 (T1)--V 3.205165 5.056476 124 (T1)--V 3.205165 5.056476 125 (T1)--V 3.205165 5.056476 126 (T2)--V 3.233205 5.098922 127 (T2)--V 3.233205 5.098922 128 (T2)--V 3.233205 5.098922 129 (E)--V 3.324403 5.146981 130 (E)--V 3.324403 5.146981 131 (A1)--V 3.963110 10.541130 132 (A1)--V 4.311290 10.095562 133 (T2)--V 4.331702 10.115437 134 (T2)--V 4.331702 10.115437 135 (T2)--V 4.331702 10.115437 Total kinetic energy from orbitals= 2.120112542418D+02 Exact polarizability: 47.617 0.000 47.617 0.000 0.000 47.617 Approx polarizability: 63.543 0.000 63.543 0.000 0.000 63.543 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 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 and MOs 631g 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) 1.11520 3 C 1 S Ryd( 3S) 0.00132 4 C 1 S Ryd( 4S) 0.00001 5 C 1 px Val( 2p) 1.11809 6 C 1 px Ryd( 3p) 0.00313 7 C 1 py Val( 2p) 1.11809 8 C 1 py Ryd( 3p) 0.00313 9 C 1 pz Val( 2p) 1.11809 10 C 1 pz Ryd( 3p) 0.00313 11 C 1 dxy Ryd( 3d) 0.00114 12 C 1 dxz Ryd( 3d) 0.00114 13 C 1 dyz Ryd( 3d) 0.00114 14 C 1 dx2y2 Ryd( 3d) 0.00017 15 C 1 dz2 Ryd( 3d) 0.00017 16 H 2 S Val( 1S) 0.72992 17 H 2 S Ryd( 2S) 0.00050 18 H 2 px Ryd( 2p) 0.00012 19 H 2 py Ryd( 2p) 0.00019 20 H 2 pz Ryd( 2p) 0.00019 21 H 3 S Val( 1S) 0.72992 22 H 3 S Ryd( 2S) 0.00050 23 H 3 px Ryd( 2p) 0.00019 24 H 3 py Ryd( 2p) 0.00012 25 H 3 pz Ryd( 2p) 0.00019 26 H 4 S Val( 1S) 0.72992 27 H 4 S Ryd( 2S) 0.00050 28 H 4 px Ryd( 2p) 0.00019 29 H 4 py Ryd( 2p) 0.00019 30 H 4 pz Ryd( 2p) 0.00012 31 C 5 S Cor( 1S) 1.99947 32 C 5 S Val( 2S) 1.11520 33 C 5 S Ryd( 3S) 0.00132 34 C 5 S Ryd( 4S) 0.00001 35 C 5 px Val( 2p) 1.11809 36 C 5 px Ryd( 3p) 0.00313 37 C 5 py Val( 2p) 1.11809 38 C 5 py Ryd( 3p) 0.00313 39 C 5 pz Val( 2p) 1.11809 40 C 5 pz Ryd( 3p) 0.00313 41 C 5 dxy Ryd( 3d) 0.00114 42 C 5 dxz Ryd( 3d) 0.00114 43 C 5 dyz Ryd( 3d) 0.00114 44 C 5 dx2y2 Ryd( 3d) 0.00017 45 C 5 dz2 Ryd( 3d) 0.00017 46 H 6 S Val( 1S) 0.72992 47 H 6 S Ryd( 2S) 0.00050 48 H 6 px Ryd( 2p) 0.00019 49 H 6 py Ryd( 2p) 0.00012 50 H 6 pz Ryd( 2p) 0.00019 51 H 7 S Val( 1S) 0.72992 52 H 7 S Ryd( 2S) 0.00050 53 H 7 px Ryd( 2p) 0.00019 54 H 7 py Ryd( 2p) 0.00019 55 H 7 pz Ryd( 2p) 0.00012 56 H 8 S Val( 1S) 0.72992 57 H 8 S Ryd( 2S) 0.00050 58 H 8 px Ryd( 2p) 0.00012 59 H 8 py Ryd( 2p) 0.00019 60 H 8 pz Ryd( 2p) 0.00019 61 C 9 S Cor( 1S) 1.99947 62 C 9 S Val( 2S) 1.11520 63 C 9 S Ryd( 3S) 0.00132 64 C 9 S Ryd( 4S) 0.00001 65 C 9 px Val( 2p) 1.11809 66 C 9 px Ryd( 3p) 0.00313 67 C 9 py Val( 2p) 1.11809 68 C 9 py Ryd( 3p) 0.00313 69 C 9 pz Val( 2p) 1.11809 70 C 9 pz Ryd( 3p) 0.00313 71 C 9 dxy Ryd( 3d) 0.00114 72 C 9 dxz Ryd( 3d) 0.00114 73 C 9 dyz Ryd( 3d) 0.00114 74 C 9 dx2y2 Ryd( 3d) 0.00017 75 C 9 dz2 Ryd( 3d) 0.00017 76 H 10 S Val( 1S) 0.72992 77 H 10 S Ryd( 2S) 0.00050 78 H 10 px Ryd( 2p) 0.00012 79 H 10 py Ryd( 2p) 0.00019 80 H 10 pz Ryd( 2p) 0.00019 81 H 11 S Val( 1S) 0.72992 82 H 11 S Ryd( 2S) 0.00050 83 H 11 px Ryd( 2p) 0.00019 84 H 11 py Ryd( 2p) 0.00012 85 H 11 pz Ryd( 2p) 0.00019 86 H 12 S Val( 1S) 0.72992 87 H 12 S Ryd( 2S) 0.00050 88 H 12 px Ryd( 2p) 0.00019 89 H 12 py Ryd( 2p) 0.00019 90 H 12 pz Ryd( 2p) 0.00012 91 C 13 S Cor( 1S) 1.99947 92 C 13 S Val( 2S) 1.11520 93 C 13 S Ryd( 3S) 0.00132 94 C 13 S Ryd( 4S) 0.00001 95 C 13 px Val( 2p) 1.11809 96 C 13 px Ryd( 3p) 0.00313 97 C 13 py Val( 2p) 1.11809 98 C 13 py Ryd( 3p) 0.00313 99 C 13 pz Val( 2p) 1.11809 100 C 13 pz Ryd( 3p) 0.00313 101 C 13 dxy Ryd( 3d) 0.00114 102 C 13 dxz Ryd( 3d) 0.00114 103 C 13 dyz Ryd( 3d) 0.00114 104 C 13 dx2y2 Ryd( 3d) 0.00017 105 C 13 dz2 Ryd( 3d) 0.00017 106 H 14 S Val( 1S) 0.72992 107 H 14 S Ryd( 2S) 0.00050 108 H 14 px Ryd( 2p) 0.00012 109 H 14 py Ryd( 2p) 0.00019 110 H 14 pz Ryd( 2p) 0.00019 111 H 15 S Val( 1S) 0.72992 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) 0.72992 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) 1.25378 123 N 17 S Ryd( 3S) 0.00062 124 N 17 S Ryd( 4S) 0.00000 125 N 17 px Val( 2p) 1.34533 126 N 17 px Ryd( 3p) 0.00024 127 N 17 py Val( 2p) 1.34533 128 N 17 py Ryd( 3p) 0.00024 129 N 17 pz Val( 2p) 1.34533 130 N 17 pz Ryd( 3p) 0.00024 131 N 17 dxy Ryd( 3d) 0.00106 132 N 17 dxz Ryd( 3d) 0.00106 133 N 17 dyz Ryd( 3d) 0.00106 134 N 17 dx2y2 Ryd( 3d) 0.00070 135 N 17 dz2 Ryd( 3d) 0.00070 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48344 1.99947 4.46948 0.01449 6.48344 H 2 0.26908 0.00000 0.72992 0.00100 0.73092 H 3 0.26908 0.00000 0.72992 0.00100 0.73092 H 4 0.26908 0.00000 0.72992 0.00100 0.73092 C 5 -0.48344 1.99947 4.46948 0.01449 6.48344 H 6 0.26908 0.00000 0.72992 0.00100 0.73092 H 7 0.26908 0.00000 0.72992 0.00100 0.73092 H 8 0.26908 0.00000 0.72992 0.00100 0.73092 C 9 -0.48344 1.99947 4.46948 0.01449 6.48344 H 10 0.26908 0.00000 0.72992 0.00100 0.73092 H 11 0.26908 0.00000 0.72992 0.00100 0.73092 H 12 0.26908 0.00000 0.72992 0.00100 0.73092 C 13 -0.48344 1.99947 4.46948 0.01449 6.48344 H 14 0.26908 0.00000 0.72992 0.00100 0.73092 H 15 0.26908 0.00000 0.72992 0.00100 0.73092 H 16 0.26908 0.00000 0.72992 0.00100 0.73092 N 17 -0.29517 1.99950 5.28976 0.00591 7.29517 ======================================================================= * Total * 1.00000 9.99736 31.92672 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92672 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99973 -10.29168 2 C 1 S Val( 2S) 0.55760 -0.47641 3 C 1 S Ryd( 3S) 0.00066 1.10833 4 C 1 S Ryd( 4S) 0.00001 4.13166 5 C 1 px Val( 2p) 0.55905 -0.28837 6 C 1 px Ryd( 3p) 0.00157 0.48239 7 C 1 py Val( 2p) 0.55905 -0.28837 8 C 1 py Ryd( 3p) 0.00157 0.48239 9 C 1 pz Val( 2p) 0.55905 -0.28837 10 C 1 pz Ryd( 3p) 0.00157 0.48239 11 C 1 dxy Ryd( 3d) 0.00057 2.26502 12 C 1 dxz Ryd( 3d) 0.00057 2.26502 13 C 1 dyz Ryd( 3d) 0.00057 2.26502 14 C 1 dx2y2 Ryd( 3d) 0.00008 1.85422 15 C 1 dz2 Ryd( 3d) 0.00008 1.85422 16 H 2 S Val( 1S) 0.36496 -0.09194 17 H 2 S Ryd( 2S) 0.00025 0.47458 18 H 2 px Ryd( 2p) 0.00006 2.35337 19 H 2 py Ryd( 2p) 0.00009 2.37452 20 H 2 pz Ryd( 2p) 0.00009 2.37452 21 H 3 S Val( 1S) 0.36496 -0.09194 22 H 3 S Ryd( 2S) 0.00025 0.47458 23 H 3 px Ryd( 2p) 0.00009 2.37452 24 H 3 py Ryd( 2p) 0.00006 2.35337 25 H 3 pz Ryd( 2p) 0.00009 2.37452 26 H 4 S Val( 1S) 0.36496 -0.09194 27 H 4 S Ryd( 2S) 0.00025 0.47458 28 H 4 px Ryd( 2p) 0.00009 2.37452 29 H 4 py Ryd( 2p) 0.00009 2.37452 30 H 4 pz Ryd( 2p) 0.00006 2.35337 31 C 5 S Cor( 1S) 0.99973 -10.29168 32 C 5 S Val( 2S) 0.55760 -0.47641 33 C 5 S Ryd( 3S) 0.00066 1.10833 34 C 5 S Ryd( 4S) 0.00001 4.13166 35 C 5 px Val( 2p) 0.55905 -0.28837 36 C 5 px Ryd( 3p) 0.00157 0.48239 37 C 5 py Val( 2p) 0.55905 -0.28837 38 C 5 py Ryd( 3p) 0.00157 0.48239 39 C 5 pz Val( 2p) 0.55905 -0.28837 40 C 5 pz Ryd( 3p) 0.00157 0.48239 41 C 5 dxy Ryd( 3d) 0.00057 2.26502 42 C 5 dxz Ryd( 3d) 0.00057 2.26502 43 C 5 dyz Ryd( 3d) 0.00057 2.26502 44 C 5 dx2y2 Ryd( 3d) 0.00008 1.85422 45 C 5 dz2 Ryd( 3d) 0.00008 1.85422 46 H 6 S Val( 1S) 0.36496 -0.09194 47 H 6 S Ryd( 2S) 0.00025 0.47458 48 H 6 px Ryd( 2p) 0.00009 2.37452 49 H 6 py Ryd( 2p) 0.00006 2.35337 50 H 6 pz Ryd( 2p) 0.00009 2.37452 51 H 7 S Val( 1S) 0.36496 -0.09194 52 H 7 S Ryd( 2S) 0.00025 0.47458 53 H 7 px Ryd( 2p) 0.00009 2.37452 54 H 7 py Ryd( 2p) 0.00009 2.37452 55 H 7 pz Ryd( 2p) 0.00006 2.35337 56 H 8 S Val( 1S) 0.36496 -0.09194 57 H 8 S Ryd( 2S) 0.00025 0.47458 58 H 8 px Ryd( 2p) 0.00006 2.35337 59 H 8 py Ryd( 2p) 0.00009 2.37452 60 H 8 pz Ryd( 2p) 0.00009 2.37452 61 C 9 S Cor( 1S) 0.99973 -10.29168 62 C 9 S Val( 2S) 0.55760 -0.47641 63 C 9 S Ryd( 3S) 0.00066 1.10833 64 C 9 S Ryd( 4S) 0.00001 4.13166 65 C 9 px Val( 2p) 0.55905 -0.28837 66 C 9 px Ryd( 3p) 0.00157 0.48239 67 C 9 py Val( 2p) 0.55905 -0.28837 68 C 9 py Ryd( 3p) 0.00157 0.48239 69 C 9 pz Val( 2p) 0.55905 -0.28837 70 C 9 pz Ryd( 3p) 0.00157 0.48239 71 C 9 dxy Ryd( 3d) 0.00057 2.26502 72 C 9 dxz Ryd( 3d) 0.00057 2.26502 73 C 9 dyz Ryd( 3d) 0.00057 2.26502 74 C 9 dx2y2 Ryd( 3d) 0.00008 1.85422 75 C 9 dz2 Ryd( 3d) 0.00008 1.85422 76 H 10 S Val( 1S) 0.36496 -0.09194 77 H 10 S Ryd( 2S) 0.00025 0.47458 78 H 10 px Ryd( 2p) 0.00006 2.35337 79 H 10 py Ryd( 2p) 0.00009 2.37452 80 H 10 pz Ryd( 2p) 0.00009 2.37452 81 H 11 S Val( 1S) 0.36496 -0.09194 82 H 11 S Ryd( 2S) 0.00025 0.47458 83 H 11 px Ryd( 2p) 0.00009 2.37452 84 H 11 py Ryd( 2p) 0.00006 2.35337 85 H 11 pz Ryd( 2p) 0.00009 2.37452 86 H 12 S Val( 1S) 0.36496 -0.09194 87 H 12 S Ryd( 2S) 0.00025 0.47458 88 H 12 px Ryd( 2p) 0.00009 2.37452 89 H 12 py Ryd( 2p) 0.00009 2.37452 90 H 12 pz Ryd( 2p) 0.00006 2.35337 91 C 13 S Cor( 1S) 0.99973 -10.29168 92 C 13 S Val( 2S) 0.55760 -0.47641 93 C 13 S Ryd( 3S) 0.00066 1.10833 94 C 13 S Ryd( 4S) 0.00001 4.13166 95 C 13 px Val( 2p) 0.55905 -0.28837 96 C 13 px Ryd( 3p) 0.00157 0.48239 97 C 13 py Val( 2p) 0.55905 -0.28837 98 C 13 py Ryd( 3p) 0.00157 0.48239 99 C 13 pz Val( 2p) 0.55905 -0.28837 100 C 13 pz Ryd( 3p) 0.00157 0.48239 101 C 13 dxy Ryd( 3d) 0.00057 2.26502 102 C 13 dxz Ryd( 3d) 0.00057 2.26502 103 C 13 dyz Ryd( 3d) 0.00057 2.26502 104 C 13 dx2y2 Ryd( 3d) 0.00008 1.85422 105 C 13 dz2 Ryd( 3d) 0.00008 1.85422 106 H 14 S Val( 1S) 0.36496 -0.09194 107 H 14 S Ryd( 2S) 0.00025 0.47458 108 H 14 px Ryd( 2p) 0.00006 2.35337 109 H 14 py Ryd( 2p) 0.00009 2.37452 110 H 14 pz Ryd( 2p) 0.00009 2.37452 111 H 15 S Val( 1S) 0.36496 -0.09194 112 H 15 S Ryd( 2S) 0.00025 0.47458 113 H 15 px Ryd( 2p) 0.00009 2.37452 114 H 15 py Ryd( 2p) 0.00006 2.35337 115 H 15 pz Ryd( 2p) 0.00009 2.37452 116 H 16 S Val( 1S) 0.36496 -0.09194 117 H 16 S Ryd( 2S) 0.00025 0.47458 118 H 16 px Ryd( 2p) 0.00009 2.37452 119 H 16 py Ryd( 2p) 0.00009 2.37452 120 H 16 pz Ryd( 2p) 0.00006 2.35337 121 N 17 S Cor( 1S) 0.99975 -14.47973 122 N 17 S Val( 2S) 0.62689 -0.81911 123 N 17 S Ryd( 3S) 0.00031 1.57251 124 N 17 S Ryd( 4S) 0.00000 3.84437 125 N 17 px Val( 2p) 0.67266 -0.49710 126 N 17 px Ryd( 3p) 0.00012 0.77509 127 N 17 py Val( 2p) 0.67266 -0.49710 128 N 17 py Ryd( 3p) 0.00012 0.77509 129 N 17 pz Val( 2p) 0.67266 -0.49710 130 N 17 pz Ryd( 3p) 0.00012 0.77509 131 N 17 dxy Ryd( 3d) 0.00053 2.14132 132 N 17 dxz Ryd( 3d) 0.00053 2.14132 133 N 17 dyz Ryd( 3d) 0.00053 2.14132 134 N 17 dx2y2 Ryd( 3d) 0.00035 1.71277 135 N 17 dz2 Ryd( 3d) 0.00035 1.71277 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24172 0.99973 2.23474 0.00725 3.24172 H 2 0.13454 0.00000 0.36496 0.00050 0.36546 H 3 0.13454 0.00000 0.36496 0.00050 0.36546 H 4 0.13454 0.00000 0.36496 0.00050 0.36546 C 5 -0.24172 0.99973 2.23474 0.00725 3.24172 H 6 0.13454 0.00000 0.36496 0.00050 0.36546 H 7 0.13454 0.00000 0.36496 0.00050 0.36546 H 8 0.13454 0.00000 0.36496 0.00050 0.36546 C 9 -0.24172 0.99973 2.23474 0.00725 3.24172 H 10 0.13454 0.00000 0.36496 0.00050 0.36546 H 11 0.13454 0.00000 0.36496 0.00050 0.36546 H 12 0.13454 0.00000 0.36496 0.00050 0.36546 C 13 -0.24172 0.99973 2.23474 0.00725 3.24172 H 14 0.13454 0.00000 0.36496 0.00050 0.36546 H 15 0.13454 0.00000 0.36496 0.00050 0.36546 H 16 0.13454 0.00000 0.36496 0.00050 0.36546 N 17 -0.14758 0.99975 2.64488 0.00295 3.64758 ======================================================================= * Total * 0.50000 4.99868 15.96336 0.03796 21.00000 Natural Population -------------------------------------------------------- Core 4.99868 ( 99.9736% of 5) Valence 15.96336 ( 99.7710% of 16) Natural Minimal Basis 20.96204 ( 99.8193% of 21) Natural Rydberg Basis 0.03796 ( 0.1807% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.56)2p( 1.68) H 2 1S( 0.36) H 3 1S( 0.36) H 4 1S( 0.36) C 5 [core]2S( 0.56)2p( 1.68) H 6 1S( 0.36) H 7 1S( 0.36) H 8 1S( 0.36) C 9 [core]2S( 0.56)2p( 1.68) H 10 1S( 0.36) H 11 1S( 0.36) H 12 1S( 0.36) C 13 [core]2S( 0.56)2p( 1.68) H 14 1S( 0.36) H 15 1S( 0.36) H 16 1S( 0.36) N 17 [core]2S( 0.63)2p( 2.02) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.91481 0.08519 5 16 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.99867 ( 99.973% of 5) Valence Lewis 15.91614 ( 99.476% of 16) ================== ============================ Total Lewis 20.91481 ( 99.594% of 21) ----------------------------------------------------- Valence non-Lewis 0.06359 ( 0.303% of 21) Rydberg non-Lewis 0.02160 ( 0.103% of 21) ================== ============================ Total non-Lewis 0.08519 ( 0.406% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99559) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4843 0.0069 0.4843 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( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 -0.5152 0.0246 0.4843 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( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 4. (0.99226) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 5. (0.99559) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (0.99559) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 0.4843 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (0.99559) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4843 0.0069 -0.4843 -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( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 9. (0.99559) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 10. (0.99559) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 11. (0.99559) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 12. (0.99226) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 13. (0.99559) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4843 0.0069 -0.4843 -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( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 0.5152 -0.0246 0.4843 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( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 -0.4843 -0.0069 -0.5152 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( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 17. (0.99973) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.99973) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99973) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.99973) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.99975) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00152) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1957 -0.0030 23. (0.00152) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1957 24. (0.00072) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00013) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00000) RY*( 5) C 1 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 27. (0.00001) RY*( 6) C 1 s( 1.33%)p 3.34( 4.44%)d70.80( 94.23%) 28. (0.00001) RY*( 7) C 1 s( 1.35%)p 3.28( 4.43%)d69.77( 94.22%) 29. (0.00001) RY*( 8) C 1 s( 1.46%)p 2.96( 4.33%)d64.37( 94.21%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 31. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 32. (0.00025) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 0.0294 0.0294 33. (0.00002) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00003) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00025) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0202 0.0294 37. (0.00002) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00003) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00025) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0202 41. (0.00003) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00002) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00152) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1957 0.0030 45. (0.00152) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1957 46. (0.00072) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00013) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00000) RY*( 5) C 5 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 49. (0.00001) RY*( 6) C 5 s( 1.33%)p 3.34( 4.44%)d70.80( 94.23%) 50. (0.00001) RY*( 7) C 5 s( 1.35%)p 3.28( 4.43%)d69.77( 94.22%) 51. (0.00001) RY*( 8) C 5 s( 1.46%)p 2.96( 4.33%)d64.37( 94.21%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 53. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 54. (0.00025) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0202 0.0294 55. (0.00002) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00003) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00025) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0202 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 0.0202 -0.0294 0.0294 63. (0.00002) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00003) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00152) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1957 0.0030 67. (0.00152) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1957 68. (0.00072) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 69. (0.00013) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 70. (0.00000) RY*( 5) C 9 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 71. (0.00001) RY*( 6) C 9 s( 1.33%)p 3.34( 4.44%)d70.80( 94.23%) 72. (0.00001) RY*( 7) C 9 s( 1.35%)p 3.28( 4.43%)d69.77( 94.22%) 73. (0.00001) RY*( 8) C 9 s( 1.46%)p 2.96( 4.33%)d64.37( 94.21%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 75. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 76. (0.00025) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 -0.0294 -0.0294 77. (0.00002) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00003) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00025) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0202 -0.0294 81. (0.00002) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00003) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00025) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0202 85. (0.00003) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00002) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00152) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1957 -0.0030 89. (0.00152) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1957 90. (0.00072) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 91. (0.00013) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 92. (0.00000) RY*( 5) C 13 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 93. (0.00001) RY*( 6) C 13 s( 1.33%)p 3.34( 4.44%)d70.80( 94.23%) 94. (0.00001) RY*( 7) C 13 s( 1.35%)p 3.28( 4.43%)d69.77( 94.22%) 95. (0.00001) RY*( 8) C 13 s( 1.46%)p 2.96( 4.33%)d64.37( 94.21%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 97. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 98. (0.00025) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 0.0294 -0.0294 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 -0.0294 -0.0202 -0.0294 103. (0.00002) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00003) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00025) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0202 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( 5.65%)d16.70( 94.35%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9713 0.0000 0.0000 114. (0.00029) RY*( 5) N 17 s( 0.00%)p 1.00( 5.65%)d16.70( 94.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2369 0.9713 0.0000 0.0000 0.0000 0.0000 115. (0.00029) RY*( 6) N 17 s( 0.00%)p 1.00( 5.65%)d16.70( 94.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2369 0.0000 0.0000 0.0000 0.9713 0.0000 0.0000 0.0000 116. (0.00011) RY*( 7) N 17 s( 0.00%)p 1.00( 94.39%)d 0.06( 5.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.2368 0.0000 0.0000 0.0000 0.0000 117. (0.00011) RY*( 8) N 17 s( 0.00%)p 1.00( 94.39%)d 0.06( 5.61%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2368 0.0000 0.0000 118. (0.00011) RY*( 9) N 17 s( 0.00%)p 1.00( 94.39%)d 0.06( 5.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.0000 0.0000 0.0000 0.2368 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00229) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4843 -0.0069 -0.4843 -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( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 0.5152 -0.0246 -0.4843 -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( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 123. (0.00902) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 124. (0.00229) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00229) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.4843 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00229) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4843 -0.0069 0.4843 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( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 128. (0.00229) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 129. (0.00229) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 130. (0.00229) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 131. (0.00902) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 132. (0.00229) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4843 -0.0069 0.4843 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( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.5152 0.0246 -0.4843 -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( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.4843 0.0069 0.5152 -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( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 9 - N 17 1.31 0.77 0.040 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 13 - N 17 1.31 0.77 0.040 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 17 1.31 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 0.64 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.49 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.47 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 /128. BD*( 1) C 9 - H 10 0.54 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.33 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 0.54 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.33 0.97 0.023 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - 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 /135. BD*( 1) C 13 - N 17 1.31 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 0.64 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.47 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.49 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 /129. BD*( 1) C 9 - H 11 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 /132. BD*( 1) C 13 - H 14 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 /123. BD*( 1) C 1 - N 17 1.31 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - 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 0.49 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.47 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 0.64 1.60 0.040 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 0.54 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.33 0.97 0.023 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 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 /127. BD*( 1) C 5 - N 17 1.31 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 1.31 0.77 0.040 15. BD ( 1) C 13 - H 16 /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 0.47 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.49 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 0.64 1.60 0.040 16. BD ( 1) C 13 - N 17 /121. BD*( 1) C 1 - H 3 0.54 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.33 0.97 0.023 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 0.54 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.33 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 0.54 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.33 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.27 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.27 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.27 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.27 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.27 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.27 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.27 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.27 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.27 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.27 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.27 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.27 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.39 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.39 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.39 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.39 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 0.99559 -0.71141 131(v) 2. BD ( 1) C 1 - H 3 0.99559 -0.71141 135(v) 3. BD ( 1) C 1 - H 4 0.99559 -0.71141 127(v) 4. BD ( 1) C 1 - N 17 0.99226 -0.90688 45(v),125(v),128(v),133(v) 66(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 0.99559 -0.71141 131(v) 6. BD ( 1) C 5 - H 7 0.99559 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 0.99559 -0.71141 135(v) 8. BD ( 1) C 5 - N 17 0.99226 -0.90688 23(v),122(v),129(v),132(v) 88(v),66(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 0.99559 -0.71141 123(v) 10. BD ( 1) C 9 - H 11 0.99559 -0.71141 127(v) 11. BD ( 1) C 9 - H 12 0.99559 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 0.99226 -0.90688 89(v),120(v),124(v),134(v) 22(v),44(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 0.99559 -0.71141 127(v) 14. BD ( 1) C 13 - H 15 0.99559 -0.71141 123(v) 15. BD ( 1) C 13 - H 16 0.99559 -0.71141 131(v) 16. BD ( 1) C 13 - N 17 0.99226 -0.90688 67(v),121(v),126(v),130(v) 44(v),22(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 0.99973 -10.29153 32(v),36(v),40(v) 18. CR ( 1) C 5 0.99973 -10.29153 54(v),58(v),62(v) 19. CR ( 1) C 9 0.99973 -10.29153 76(v),80(v),84(v) 20. CR ( 1) C 13 0.99973 -10.29153 98(v),102(v),106(v) 21. CR ( 1) N 17 0.99975 -14.47987 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00152 0.69103 23. RY*( 2) C 1 0.00152 0.69103 24. RY*( 3) C 1 0.00072 0.91442 25. RY*( 4) C 1 0.00013 0.83211 26. RY*( 5) C 1 0.00000 3.92953 27. RY*( 6) C 1 0.00001 2.14745 28. RY*( 7) C 1 0.00001 2.14691 29. RY*( 8) C 1 0.00001 2.14320 30. RY*( 9) C 1 0.00001 1.83152 31. RY*( 10) C 1 0.00001 1.83151 32. RY*( 1) H 2 0.00025 0.46986 33. RY*( 2) H 2 0.00002 2.15979 34. RY*( 3) H 2 0.00003 2.17027 35. RY*( 4) H 2 0.00000 2.77204 36. RY*( 1) H 3 0.00025 0.46986 37. RY*( 2) H 3 0.00002 2.15979 38. RY*( 3) H 3 0.00003 2.17027 39. RY*( 4) H 3 0.00000 2.77204 40. RY*( 1) H 4 0.00025 0.46986 41. RY*( 2) H 4 0.00003 2.17027 42. RY*( 3) H 4 0.00002 2.15979 43. RY*( 4) H 4 0.00000 2.77204 44. RY*( 1) C 5 0.00152 0.69103 45. RY*( 2) C 5 0.00152 0.69103 46. RY*( 3) C 5 0.00072 0.91442 47. RY*( 4) C 5 0.00013 0.83211 48. RY*( 5) C 5 0.00000 3.92953 49. RY*( 6) C 5 0.00001 2.14745 50. RY*( 7) C 5 0.00001 2.14691 51. RY*( 8) C 5 0.00001 2.14320 52. RY*( 9) C 5 0.00001 1.83152 53. RY*( 10) C 5 0.00001 1.83151 54. RY*( 1) H 6 0.00025 0.46986 55. RY*( 2) H 6 0.00002 2.15979 56. RY*( 3) H 6 0.00003 2.17027 57. RY*( 4) H 6 0.00000 2.77204 58. RY*( 1) H 7 0.00025 0.46986 59. RY*( 2) H 7 0.00003 2.17027 60. RY*( 3) H 7 0.00002 2.15979 61. RY*( 4) H 7 0.00000 2.77204 62. RY*( 1) H 8 0.00025 0.46986 63. RY*( 2) H 8 0.00002 2.15979 64. RY*( 3) H 8 0.00003 2.17027 65. RY*( 4) H 8 0.00000 2.77204 66. RY*( 1) C 9 0.00152 0.69103 67. RY*( 2) C 9 0.00152 0.69103 68. RY*( 3) C 9 0.00072 0.91442 69. RY*( 4) C 9 0.00013 0.83211 70. RY*( 5) C 9 0.00000 3.92953 71. RY*( 6) C 9 0.00001 2.14745 72. RY*( 7) C 9 0.00001 2.14691 73. RY*( 8) C 9 0.00001 2.14320 74. RY*( 9) C 9 0.00001 1.83152 75. RY*( 10) C 9 0.00001 1.83151 76. RY*( 1) H 10 0.00025 0.46986 77. RY*( 2) H 10 0.00002 2.15979 78. RY*( 3) H 10 0.00003 2.17027 79. RY*( 4) H 10 0.00000 2.77204 80. RY*( 1) H 11 0.00025 0.46986 81. RY*( 2) H 11 0.00002 2.15979 82. RY*( 3) H 11 0.00003 2.17027 83. RY*( 4) H 11 0.00000 2.77204 84. RY*( 1) H 12 0.00025 0.46986 85. RY*( 2) H 12 0.00003 2.17027 86. RY*( 3) H 12 0.00002 2.15979 87. RY*( 4) H 12 0.00000 2.77204 88. RY*( 1) C 13 0.00152 0.69103 89. RY*( 2) C 13 0.00152 0.69103 90. RY*( 3) C 13 0.00072 0.91442 91. RY*( 4) C 13 0.00013 0.83211 92. RY*( 5) C 13 0.00000 3.92953 93. RY*( 6) C 13 0.00001 2.14745 94. RY*( 7) C 13 0.00001 2.14691 95. RY*( 8) C 13 0.00001 2.14320 96. RY*( 9) C 13 0.00001 1.83152 97. RY*( 10) C 13 0.00001 1.83151 98. RY*( 1) H 14 0.00025 0.46986 99. RY*( 2) H 14 0.00002 2.15979 100. RY*( 3) H 14 0.00003 2.17027 101. RY*( 4) H 14 0.00000 2.77204 102. RY*( 1) H 15 0.00025 0.46986 103. RY*( 2) H 15 0.00002 2.15979 104. RY*( 3) H 15 0.00003 2.17027 105. RY*( 4) H 15 0.00000 2.77204 106. RY*( 1) H 16 0.00025 0.46986 107. RY*( 2) H 16 0.00003 2.17027 108. RY*( 3) H 16 0.00002 2.15979 109. RY*( 4) H 16 0.00000 2.77204 110. RY*( 1) N 17 0.00035 1.71277 111. RY*( 2) N 17 0.00035 1.71277 112. RY*( 3) N 17 0.00031 1.57221 113. RY*( 4) N 17 0.00029 2.12514 114. RY*( 5) N 17 0.00029 2.12514 115. RY*( 6) N 17 0.00029 2.12514 116. RY*( 7) N 17 0.00011 0.78901 117. RY*( 8) N 17 0.00011 0.78901 118. RY*( 9) N 17 0.00011 0.78901 119. RY*( 10) N 17 0.00000 3.84437 120. BD*( 1) C 1 - H 2 0.00229 0.27777 121. BD*( 1) C 1 - H 3 0.00229 0.27777 122. BD*( 1) C 1 - H 4 0.00229 0.27777 123. BD*( 1) C 1 - N 17 0.00902 0.06154 124. BD*( 1) C 5 - H 6 0.00229 0.27777 125. BD*( 1) C 5 - H 7 0.00229 0.27777 126. BD*( 1) C 5 - H 8 0.00229 0.27777 127. BD*( 1) C 5 - N 17 0.00902 0.06154 128. BD*( 1) C 9 - H 10 0.00229 0.27777 129. BD*( 1) C 9 - H 11 0.00229 0.27777 130. BD*( 1) C 9 - H 12 0.00229 0.27777 131. BD*( 1) C 9 - N 17 0.00902 0.06154 132. BD*( 1) C 13 - H 14 0.00229 0.27777 133. BD*( 1) C 13 - H 15 0.00229 0.27777 134. BD*( 1) C 13 - H 16 0.00229 0.27777 135. BD*( 1) C 13 - N 17 0.00902 0.06154 ------------------------------- Total Lewis 20.91481 ( 99.5943%) Valence non-Lewis 0.06359 ( 0.3028%) Rydberg non-Lewis 0.02160 ( 0.1029%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99973 -10.29168 2 C 1 S Val( 2S) 0.55760 -0.47641 3 C 1 S Ryd( 3S) 0.00066 1.10833 4 C 1 S Ryd( 4S) 0.00001 4.13166 5 C 1 px Val( 2p) 0.55905 -0.28837 6 C 1 px Ryd( 3p) 0.00157 0.48239 7 C 1 py Val( 2p) 0.55905 -0.28837 8 C 1 py Ryd( 3p) 0.00157 0.48239 9 C 1 pz Val( 2p) 0.55905 -0.28837 10 C 1 pz Ryd( 3p) 0.00157 0.48239 11 C 1 dxy Ryd( 3d) 0.00057 2.26502 12 C 1 dxz Ryd( 3d) 0.00057 2.26502 13 C 1 dyz Ryd( 3d) 0.00057 2.26502 14 C 1 dx2y2 Ryd( 3d) 0.00008 1.85422 15 C 1 dz2 Ryd( 3d) 0.00008 1.85422 16 H 2 S Val( 1S) 0.36496 -0.09194 17 H 2 S Ryd( 2S) 0.00025 0.47458 18 H 2 px Ryd( 2p) 0.00006 2.35337 19 H 2 py Ryd( 2p) 0.00009 2.37452 20 H 2 pz Ryd( 2p) 0.00009 2.37452 21 H 3 S Val( 1S) 0.36496 -0.09194 22 H 3 S Ryd( 2S) 0.00025 0.47458 23 H 3 px Ryd( 2p) 0.00009 2.37452 24 H 3 py Ryd( 2p) 0.00006 2.35337 25 H 3 pz Ryd( 2p) 0.00009 2.37452 26 H 4 S Val( 1S) 0.36496 -0.09194 27 H 4 S Ryd( 2S) 0.00025 0.47458 28 H 4 px Ryd( 2p) 0.00009 2.37452 29 H 4 py Ryd( 2p) 0.00009 2.37452 30 H 4 pz Ryd( 2p) 0.00006 2.35337 31 C 5 S Cor( 1S) 0.99973 -10.29168 32 C 5 S Val( 2S) 0.55760 -0.47641 33 C 5 S Ryd( 3S) 0.00066 1.10833 34 C 5 S Ryd( 4S) 0.00001 4.13166 35 C 5 px Val( 2p) 0.55905 -0.28837 36 C 5 px Ryd( 3p) 0.00157 0.48239 37 C 5 py Val( 2p) 0.55905 -0.28837 38 C 5 py Ryd( 3p) 0.00157 0.48239 39 C 5 pz Val( 2p) 0.55905 -0.28837 40 C 5 pz Ryd( 3p) 0.00157 0.48239 41 C 5 dxy Ryd( 3d) 0.00057 2.26502 42 C 5 dxz Ryd( 3d) 0.00057 2.26502 43 C 5 dyz Ryd( 3d) 0.00057 2.26502 44 C 5 dx2y2 Ryd( 3d) 0.00008 1.85422 45 C 5 dz2 Ryd( 3d) 0.00008 1.85422 46 H 6 S Val( 1S) 0.36496 -0.09194 47 H 6 S Ryd( 2S) 0.00025 0.47458 48 H 6 px Ryd( 2p) 0.00009 2.37452 49 H 6 py Ryd( 2p) 0.00006 2.35337 50 H 6 pz Ryd( 2p) 0.00009 2.37452 51 H 7 S Val( 1S) 0.36496 -0.09194 52 H 7 S Ryd( 2S) 0.00025 0.47458 53 H 7 px Ryd( 2p) 0.00009 2.37452 54 H 7 py Ryd( 2p) 0.00009 2.37452 55 H 7 pz Ryd( 2p) 0.00006 2.35337 56 H 8 S Val( 1S) 0.36496 -0.09194 57 H 8 S Ryd( 2S) 0.00025 0.47458 58 H 8 px Ryd( 2p) 0.00006 2.35337 59 H 8 py Ryd( 2p) 0.00009 2.37452 60 H 8 pz Ryd( 2p) 0.00009 2.37452 61 C 9 S Cor( 1S) 0.99973 -10.29168 62 C 9 S Val( 2S) 0.55760 -0.47641 63 C 9 S Ryd( 3S) 0.00066 1.10833 64 C 9 S Ryd( 4S) 0.00001 4.13166 65 C 9 px Val( 2p) 0.55905 -0.28837 66 C 9 px Ryd( 3p) 0.00157 0.48239 67 C 9 py Val( 2p) 0.55905 -0.28837 68 C 9 py Ryd( 3p) 0.00157 0.48239 69 C 9 pz Val( 2p) 0.55905 -0.28837 70 C 9 pz Ryd( 3p) 0.00157 0.48239 71 C 9 dxy Ryd( 3d) 0.00057 2.26502 72 C 9 dxz Ryd( 3d) 0.00057 2.26502 73 C 9 dyz Ryd( 3d) 0.00057 2.26502 74 C 9 dx2y2 Ryd( 3d) 0.00008 1.85422 75 C 9 dz2 Ryd( 3d) 0.00008 1.85422 76 H 10 S Val( 1S) 0.36496 -0.09194 77 H 10 S Ryd( 2S) 0.00025 0.47458 78 H 10 px Ryd( 2p) 0.00006 2.35337 79 H 10 py Ryd( 2p) 0.00009 2.37452 80 H 10 pz Ryd( 2p) 0.00009 2.37452 81 H 11 S Val( 1S) 0.36496 -0.09194 82 H 11 S Ryd( 2S) 0.00025 0.47458 83 H 11 px Ryd( 2p) 0.00009 2.37452 84 H 11 py Ryd( 2p) 0.00006 2.35337 85 H 11 pz Ryd( 2p) 0.00009 2.37452 86 H 12 S Val( 1S) 0.36496 -0.09194 87 H 12 S Ryd( 2S) 0.00025 0.47458 88 H 12 px Ryd( 2p) 0.00009 2.37452 89 H 12 py Ryd( 2p) 0.00009 2.37452 90 H 12 pz Ryd( 2p) 0.00006 2.35337 91 C 13 S Cor( 1S) 0.99973 -10.29168 92 C 13 S Val( 2S) 0.55760 -0.47641 93 C 13 S Ryd( 3S) 0.00066 1.10833 94 C 13 S Ryd( 4S) 0.00001 4.13166 95 C 13 px Val( 2p) 0.55905 -0.28837 96 C 13 px Ryd( 3p) 0.00157 0.48239 97 C 13 py Val( 2p) 0.55905 -0.28837 98 C 13 py Ryd( 3p) 0.00157 0.48239 99 C 13 pz Val( 2p) 0.55905 -0.28837 100 C 13 pz Ryd( 3p) 0.00157 0.48239 101 C 13 dxy Ryd( 3d) 0.00057 2.26502 102 C 13 dxz Ryd( 3d) 0.00057 2.26502 103 C 13 dyz Ryd( 3d) 0.00057 2.26502 104 C 13 dx2y2 Ryd( 3d) 0.00008 1.85422 105 C 13 dz2 Ryd( 3d) 0.00008 1.85422 106 H 14 S Val( 1S) 0.36496 -0.09194 107 H 14 S Ryd( 2S) 0.00025 0.47458 108 H 14 px Ryd( 2p) 0.00006 2.35337 109 H 14 py Ryd( 2p) 0.00009 2.37452 110 H 14 pz Ryd( 2p) 0.00009 2.37452 111 H 15 S Val( 1S) 0.36496 -0.09194 112 H 15 S Ryd( 2S) 0.00025 0.47458 113 H 15 px Ryd( 2p) 0.00009 2.37452 114 H 15 py Ryd( 2p) 0.00006 2.35337 115 H 15 pz Ryd( 2p) 0.00009 2.37452 116 H 16 S Val( 1S) 0.36496 -0.09194 117 H 16 S Ryd( 2S) 0.00025 0.47458 118 H 16 px Ryd( 2p) 0.00009 2.37452 119 H 16 py Ryd( 2p) 0.00009 2.37452 120 H 16 pz Ryd( 2p) 0.00006 2.35337 121 N 17 S Cor( 1S) 0.99975 -14.47973 122 N 17 S Val( 2S) 0.62689 -0.81911 123 N 17 S Ryd( 3S) 0.00031 1.57251 124 N 17 S Ryd( 4S) 0.00000 3.84437 125 N 17 px Val( 2p) 0.67266 -0.49710 126 N 17 px Ryd( 3p) 0.00012 0.77509 127 N 17 py Val( 2p) 0.67266 -0.49710 128 N 17 py Ryd( 3p) 0.00012 0.77509 129 N 17 pz Val( 2p) 0.67266 -0.49710 130 N 17 pz Ryd( 3p) 0.00012 0.77509 131 N 17 dxy Ryd( 3d) 0.00053 2.14132 132 N 17 dxz Ryd( 3d) 0.00053 2.14132 133 N 17 dyz Ryd( 3d) 0.00053 2.14132 134 N 17 dx2y2 Ryd( 3d) 0.00035 1.71277 135 N 17 dz2 Ryd( 3d) 0.00035 1.71277 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24172 0.99973 2.23474 0.00725 3.24172 H 2 0.13454 0.00000 0.36496 0.00050 0.36546 H 3 0.13454 0.00000 0.36496 0.00050 0.36546 H 4 0.13454 0.00000 0.36496 0.00050 0.36546 C 5 -0.24172 0.99973 2.23474 0.00725 3.24172 H 6 0.13454 0.00000 0.36496 0.00050 0.36546 H 7 0.13454 0.00000 0.36496 0.00050 0.36546 H 8 0.13454 0.00000 0.36496 0.00050 0.36546 C 9 -0.24172 0.99973 2.23474 0.00725 3.24172 H 10 0.13454 0.00000 0.36496 0.00050 0.36546 H 11 0.13454 0.00000 0.36496 0.00050 0.36546 H 12 0.13454 0.00000 0.36496 0.00050 0.36546 C 13 -0.24172 0.99973 2.23474 0.00725 3.24172 H 14 0.13454 0.00000 0.36496 0.00050 0.36546 H 15 0.13454 0.00000 0.36496 0.00050 0.36546 H 16 0.13454 0.00000 0.36496 0.00050 0.36546 N 17 -0.14758 0.99975 2.64488 0.00295 3.64758 ======================================================================= * Total * 0.50000 4.99868 15.96336 0.03796 21.00000 Natural Population -------------------------------------------------------- Core 4.99868 ( 99.9736% of 5) Valence 15.96336 ( 99.7710% of 16) Natural Minimal Basis 20.96204 ( 99.8193% of 21) Natural Rydberg Basis 0.03796 ( 0.1807% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.56)2p( 1.68) H 2 1S( 0.36) H 3 1S( 0.36) H 4 1S( 0.36) C 5 [core]2S( 0.56)2p( 1.68) H 6 1S( 0.36) H 7 1S( 0.36) H 8 1S( 0.36) C 9 [core]2S( 0.56)2p( 1.68) H 10 1S( 0.36) H 11 1S( 0.36) H 12 1S( 0.36) C 13 [core]2S( 0.56)2p( 1.68) H 14 1S( 0.36) H 15 1S( 0.36) H 16 1S( 0.36) N 17 [core]2S( 0.63)2p( 2.02) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.91481 0.08519 5 16 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.99867 ( 99.973% of 5) Valence Lewis 15.91614 ( 99.476% of 16) ================== ============================ Total Lewis 20.91481 ( 99.594% of 21) ----------------------------------------------------- Valence non-Lewis 0.06359 ( 0.303% of 21) Rydberg non-Lewis 0.02160 ( 0.103% of 21) ================== ============================ Total non-Lewis 0.08519 ( 0.406% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99559) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4843 0.0069 0.4843 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( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 -0.5152 0.0246 0.4843 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( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 4. (0.99226) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 5. (0.99559) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (0.99559) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 0.4843 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (0.99559) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4843 0.0069 -0.4843 -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( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 9. (0.99559) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 10. (0.99559) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 11. (0.99559) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 12. (0.99226) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 13. (0.99559) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4843 0.0069 -0.4843 -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( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 0.5152 -0.0246 0.4843 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( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 -0.4843 -0.0069 -0.5152 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( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 17. (0.99973) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.99973) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99973) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.99973) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.99975) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00152) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1957 -0.0030 23. (0.00152) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1957 24. (0.00072) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00013) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00000) RY*( 5) C 1 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 27. (0.00001) RY*( 6) C 1 s( 1.33%)p 3.34( 4.44%)d70.80( 94.23%) 28. (0.00001) RY*( 7) C 1 s( 1.35%)p 3.28( 4.43%)d69.77( 94.22%) 29. (0.00001) RY*( 8) C 1 s( 1.46%)p 2.96( 4.33%)d64.37( 94.21%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 31. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 32. (0.00025) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 0.0294 0.0294 33. (0.00002) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00003) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00025) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0202 0.0294 37. (0.00002) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00003) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00025) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0202 41. (0.00003) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00002) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00152) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1957 0.0030 45. (0.00152) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1957 46. (0.00072) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00013) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00000) RY*( 5) C 5 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 49. (0.00001) RY*( 6) C 5 s( 1.33%)p 3.34( 4.44%)d70.80( 94.23%) 50. (0.00001) RY*( 7) C 5 s( 1.35%)p 3.28( 4.43%)d69.77( 94.22%) 51. (0.00001) RY*( 8) C 5 s( 1.46%)p 2.96( 4.33%)d64.37( 94.21%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 53. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 54. (0.00025) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0202 0.0294 55. (0.00002) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00003) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00025) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0202 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 0.0202 -0.0294 0.0294 63. (0.00002) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00003) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00152) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1957 0.0030 67. (0.00152) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1957 68. (0.00072) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 69. (0.00013) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 70. (0.00000) RY*( 5) C 9 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 71. (0.00001) RY*( 6) C 9 s( 1.33%)p 3.34( 4.44%)d70.80( 94.23%) 72. (0.00001) RY*( 7) C 9 s( 1.35%)p 3.28( 4.43%)d69.77( 94.22%) 73. (0.00001) RY*( 8) C 9 s( 1.46%)p 2.96( 4.33%)d64.37( 94.21%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 75. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 76. (0.00025) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 -0.0294 -0.0294 77. (0.00002) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00003) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00025) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0202 -0.0294 81. (0.00002) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00003) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00025) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0202 85. (0.00003) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00002) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00152) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1957 -0.0030 89. (0.00152) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1957 90. (0.00072) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 91. (0.00013) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 92. (0.00000) RY*( 5) C 13 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 93. (0.00001) RY*( 6) C 13 s( 1.33%)p 3.34( 4.44%)d70.80( 94.23%) 94. (0.00001) RY*( 7) C 13 s( 1.35%)p 3.28( 4.43%)d69.77( 94.22%) 95. (0.00001) RY*( 8) C 13 s( 1.46%)p 2.96( 4.33%)d64.37( 94.21%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 97. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 98. (0.00025) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 0.0294 -0.0294 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 -0.0294 -0.0202 -0.0294 103. (0.00002) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00003) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00025) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0202 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( 5.65%)d16.70( 94.35%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9713 0.0000 0.0000 114. (0.00029) RY*( 5) N 17 s( 0.00%)p 1.00( 5.65%)d16.70( 94.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2369 0.9713 0.0000 0.0000 0.0000 0.0000 115. (0.00029) RY*( 6) N 17 s( 0.00%)p 1.00( 5.65%)d16.70( 94.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2369 0.0000 0.0000 0.0000 0.9713 0.0000 0.0000 0.0000 116. (0.00011) RY*( 7) N 17 s( 0.00%)p 1.00( 94.39%)d 0.06( 5.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.2368 0.0000 0.0000 0.0000 0.0000 117. (0.00011) RY*( 8) N 17 s( 0.00%)p 1.00( 94.39%)d 0.06( 5.61%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2368 0.0000 0.0000 118. (0.00011) RY*( 9) N 17 s( 0.00%)p 1.00( 94.39%)d 0.06( 5.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.0000 0.0000 0.0000 0.2368 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00229) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4843 -0.0069 -0.4843 -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( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 0.5152 -0.0246 -0.4843 -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( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 123. (0.00902) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 124. (0.00229) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00229) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.4843 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00229) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4843 -0.0069 0.4843 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( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 128. (0.00229) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 129. (0.00229) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 130. (0.00229) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 131. (0.00902) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 132. (0.00229) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4843 -0.0069 0.4843 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( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.5152 0.0246 -0.4843 -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( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.4843 0.0069 0.5152 -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( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 9 - N 17 1.31 0.77 0.040 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 13 - N 17 1.31 0.77 0.040 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 17 1.31 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 0.64 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.49 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.47 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 /128. BD*( 1) C 9 - H 10 0.54 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.33 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 0.54 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.33 0.97 0.023 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - 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 /135. BD*( 1) C 13 - N 17 1.31 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 0.64 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.47 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.49 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 /129. BD*( 1) C 9 - H 11 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 /132. BD*( 1) C 13 - H 14 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 /123. BD*( 1) C 1 - N 17 1.31 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - 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 0.49 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.47 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 0.64 1.60 0.040 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 0.54 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.33 0.97 0.023 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 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 /127. BD*( 1) C 5 - N 17 1.31 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 1.31 0.77 0.040 15. BD ( 1) C 13 - H 16 /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 0.47 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.49 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 0.64 1.60 0.040 16. BD ( 1) C 13 - N 17 /121. BD*( 1) C 1 - H 3 0.54 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.33 0.97 0.023 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 0.54 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.33 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 0.54 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.33 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.27 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.27 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.27 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.27 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.27 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.27 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.27 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.27 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.27 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.27 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.27 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.27 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.39 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.39 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.39 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.39 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 0.99559 -0.71141 131(v) 2. BD ( 1) C 1 - H 3 0.99559 -0.71141 135(v) 3. BD ( 1) C 1 - H 4 0.99559 -0.71141 127(v) 4. BD ( 1) C 1 - N 17 0.99226 -0.90688 45(v),125(v),128(v),133(v) 66(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 0.99559 -0.71141 131(v) 6. BD ( 1) C 5 - H 7 0.99559 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 0.99559 -0.71141 135(v) 8. BD ( 1) C 5 - N 17 0.99226 -0.90688 23(v),122(v),129(v),132(v) 88(v),66(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 0.99559 -0.71141 123(v) 10. BD ( 1) C 9 - H 11 0.99559 -0.71141 127(v) 11. BD ( 1) C 9 - H 12 0.99559 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 0.99226 -0.90688 89(v),120(v),124(v),134(v) 22(v),44(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 0.99559 -0.71141 127(v) 14. BD ( 1) C 13 - H 15 0.99559 -0.71141 123(v) 15. BD ( 1) C 13 - H 16 0.99559 -0.71141 131(v) 16. BD ( 1) C 13 - N 17 0.99226 -0.90688 67(v),121(v),126(v),130(v) 44(v),22(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 0.99973 -10.29153 32(v),36(v),40(v) 18. CR ( 1) C 5 0.99973 -10.29153 54(v),58(v),62(v) 19. CR ( 1) C 9 0.99973 -10.29153 76(v),80(v),84(v) 20. CR ( 1) C 13 0.99973 -10.29153 98(v),102(v),106(v) 21. CR ( 1) N 17 0.99975 -14.47987 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00152 0.69103 23. RY*( 2) C 1 0.00152 0.69103 24. RY*( 3) C 1 0.00072 0.91442 25. RY*( 4) C 1 0.00013 0.83211 26. RY*( 5) C 1 0.00000 3.92953 27. RY*( 6) C 1 0.00001 2.14745 28. RY*( 7) C 1 0.00001 2.14691 29. RY*( 8) C 1 0.00001 2.14320 30. RY*( 9) C 1 0.00001 1.83152 31. RY*( 10) C 1 0.00001 1.83151 32. RY*( 1) H 2 0.00025 0.46986 33. RY*( 2) H 2 0.00002 2.15979 34. RY*( 3) H 2 0.00003 2.17027 35. RY*( 4) H 2 0.00000 2.77204 36. RY*( 1) H 3 0.00025 0.46986 37. RY*( 2) H 3 0.00002 2.15979 38. RY*( 3) H 3 0.00003 2.17027 39. RY*( 4) H 3 0.00000 2.77204 40. RY*( 1) H 4 0.00025 0.46986 41. RY*( 2) H 4 0.00003 2.17027 42. RY*( 3) H 4 0.00002 2.15979 43. RY*( 4) H 4 0.00000 2.77204 44. RY*( 1) C 5 0.00152 0.69103 45. RY*( 2) C 5 0.00152 0.69103 46. RY*( 3) C 5 0.00072 0.91442 47. RY*( 4) C 5 0.00013 0.83211 48. RY*( 5) C 5 0.00000 3.92953 49. RY*( 6) C 5 0.00001 2.14745 50. RY*( 7) C 5 0.00001 2.14691 51. RY*( 8) C 5 0.00001 2.14320 52. RY*( 9) C 5 0.00001 1.83152 53. RY*( 10) C 5 0.00001 1.83151 54. RY*( 1) H 6 0.00025 0.46986 55. RY*( 2) H 6 0.00002 2.15979 56. RY*( 3) H 6 0.00003 2.17027 57. RY*( 4) H 6 0.00000 2.77204 58. RY*( 1) H 7 0.00025 0.46986 59. RY*( 2) H 7 0.00003 2.17027 60. RY*( 3) H 7 0.00002 2.15979 61. RY*( 4) H 7 0.00000 2.77204 62. RY*( 1) H 8 0.00025 0.46986 63. RY*( 2) H 8 0.00002 2.15979 64. RY*( 3) H 8 0.00003 2.17027 65. RY*( 4) H 8 0.00000 2.77204 66. RY*( 1) C 9 0.00152 0.69103 67. RY*( 2) C 9 0.00152 0.69103 68. RY*( 3) C 9 0.00072 0.91442 69. RY*( 4) C 9 0.00013 0.83211 70. RY*( 5) C 9 0.00000 3.92953 71. RY*( 6) C 9 0.00001 2.14745 72. RY*( 7) C 9 0.00001 2.14691 73. RY*( 8) C 9 0.00001 2.14320 74. RY*( 9) C 9 0.00001 1.83152 75. RY*( 10) C 9 0.00001 1.83151 76. RY*( 1) H 10 0.00025 0.46986 77. RY*( 2) H 10 0.00002 2.15979 78. RY*( 3) H 10 0.00003 2.17027 79. RY*( 4) H 10 0.00000 2.77204 80. RY*( 1) H 11 0.00025 0.46986 81. RY*( 2) H 11 0.00002 2.15979 82. RY*( 3) H 11 0.00003 2.17027 83. RY*( 4) H 11 0.00000 2.77204 84. RY*( 1) H 12 0.00025 0.46986 85. RY*( 2) H 12 0.00003 2.17027 86. RY*( 3) H 12 0.00002 2.15979 87. RY*( 4) H 12 0.00000 2.77204 88. RY*( 1) C 13 0.00152 0.69103 89. RY*( 2) C 13 0.00152 0.69103 90. RY*( 3) C 13 0.00072 0.91442 91. RY*( 4) C 13 0.00013 0.83211 92. RY*( 5) C 13 0.00000 3.92953 93. RY*( 6) C 13 0.00001 2.14745 94. RY*( 7) C 13 0.00001 2.14691 95. RY*( 8) C 13 0.00001 2.14320 96. RY*( 9) C 13 0.00001 1.83152 97. RY*( 10) C 13 0.00001 1.83151 98. RY*( 1) H 14 0.00025 0.46986 99. RY*( 2) H 14 0.00002 2.15979 100. RY*( 3) H 14 0.00003 2.17027 101. RY*( 4) H 14 0.00000 2.77204 102. RY*( 1) H 15 0.00025 0.46986 103. RY*( 2) H 15 0.00002 2.15979 104. RY*( 3) H 15 0.00003 2.17027 105. RY*( 4) H 15 0.00000 2.77204 106. RY*( 1) H 16 0.00025 0.46986 107. RY*( 2) H 16 0.00003 2.17027 108. RY*( 3) H 16 0.00002 2.15979 109. RY*( 4) H 16 0.00000 2.77204 110. RY*( 1) N 17 0.00035 1.71277 111. RY*( 2) N 17 0.00035 1.71277 112. RY*( 3) N 17 0.00031 1.57221 113. RY*( 4) N 17 0.00029 2.12514 114. RY*( 5) N 17 0.00029 2.12514 115. RY*( 6) N 17 0.00029 2.12514 116. RY*( 7) N 17 0.00011 0.78901 117. RY*( 8) N 17 0.00011 0.78901 118. RY*( 9) N 17 0.00011 0.78901 119. RY*( 10) N 17 0.00000 3.84437 120. BD*( 1) C 1 - H 2 0.00229 0.27777 121. BD*( 1) C 1 - H 3 0.00229 0.27777 122. BD*( 1) C 1 - H 4 0.00229 0.27777 123. BD*( 1) C 1 - N 17 0.00902 0.06154 124. BD*( 1) C 5 - H 6 0.00229 0.27777 125. BD*( 1) C 5 - H 7 0.00229 0.27777 126. BD*( 1) C 5 - H 8 0.00229 0.27777 127. BD*( 1) C 5 - N 17 0.00902 0.06154 128. BD*( 1) C 9 - H 10 0.00229 0.27777 129. BD*( 1) C 9 - H 11 0.00229 0.27777 130. BD*( 1) C 9 - H 12 0.00229 0.27777 131. BD*( 1) C 9 - N 17 0.00902 0.06154 132. BD*( 1) C 13 - H 14 0.00229 0.27777 133. BD*( 1) C 13 - H 15 0.00229 0.27777 134. BD*( 1) C 13 - H 16 0.00229 0.27777 135. BD*( 1) C 13 - N 17 0.00902 0.06154 ------------------------------- Total Lewis 20.91481 ( 99.5943%) Valence non-Lewis 0.06359 ( 0.3028%) Rydberg non-Lewis 0.02160 ( 0.1029%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 0.50000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0006 0.0010 0.0011 34.8378 34.8378 34.8378 Low frequencies --- 217.4637 316.5664 316.5664 Diagonal vibrational polarizability: 1.3865242 1.3865242 1.3865242 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 217.4637 316.4877 316.4877 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0281 0.0610 0.0610 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.02 -0.02 0.02 0.00 2 1 0.00 -0.20 0.20 -0.03 -0.23 0.23 -0.03 0.20 -0.19 3 1 0.20 0.00 -0.20 0.20 0.00 -0.20 -0.20 0.03 0.19 4 1 -0.20 0.20 0.00 -0.23 0.23 0.03 0.16 -0.16 0.00 5 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.02 -0.02 0.00 6 1 -0.20 0.00 -0.20 0.16 0.00 0.16 0.23 -0.03 0.23 7 1 0.20 -0.20 0.00 -0.20 0.19 -0.03 -0.20 0.20 0.00 8 1 0.00 0.20 0.20 -0.03 -0.19 -0.20 0.03 -0.23 -0.23 9 6 0.00 0.00 0.00 0.02 0.00 0.02 0.02 0.02 0.00 10 1 0.00 0.20 -0.20 0.03 -0.23 0.23 0.03 0.20 -0.19 11 1 0.20 0.00 0.20 -0.20 0.00 -0.20 0.20 0.03 0.19 12 1 -0.20 -0.20 0.00 0.23 0.23 0.03 -0.16 -0.16 0.00 13 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.02 -0.02 0.00 14 1 0.00 -0.20 -0.20 0.03 -0.19 -0.20 -0.03 -0.23 -0.23 15 1 -0.20 0.00 0.20 -0.16 0.00 0.16 -0.23 -0.03 0.23 16 1 0.20 0.20 0.00 0.20 0.19 -0.03 0.20 0.20 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 316.4877 363.4446 363.4446 Red. masses -- 1.0333 2.3580 2.3580 Frc consts -- 0.0610 0.1835 0.1835 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 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 0.15 -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 -0.15 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 0.15 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 0.22 0.09 -0.26 -0.08 -0.14 -0.15 0.15 16 1 0.21 0.22 0.03 -0.09 -0.08 -0.26 -0.15 -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 -- 457.7149 457.7149 457.7149 Red. masses -- 2.3735 2.3735 2.3735 Frc consts -- 0.2930 0.2930 0.2930 IR Inten -- 0.2634 0.2634 0.2634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.10 0.04 0.12 -0.03 0.09 -0.01 -0.12 -0.12 2 1 -0.21 -0.21 0.04 0.24 -0.02 0.21 0.17 -0.03 -0.03 3 1 -0.21 -0.19 0.05 0.02 -0.24 -0.03 0.00 -0.19 -0.21 4 1 0.00 0.01 0.26 0.21 -0.06 0.15 0.00 -0.20 -0.20 5 6 0.11 0.12 0.00 0.11 -0.04 -0.09 0.02 -0.09 0.13 6 1 0.21 0.20 0.01 0.00 -0.26 0.02 0.05 -0.14 0.21 7 1 0.02 0.03 0.19 0.21 -0.06 -0.18 0.00 -0.20 0.25 8 1 0.19 0.21 0.01 0.22 -0.04 -0.21 0.21 0.02 0.04 9 6 0.10 -0.12 0.02 -0.11 0.00 0.12 0.05 0.10 0.09 10 1 0.16 -0.21 0.04 -0.17 -0.02 0.21 0.27 -0.01 -0.02 11 1 0.21 -0.23 0.01 -0.01 -0.18 0.04 0.05 0.21 0.21 12 1 -0.01 -0.03 0.21 -0.20 0.01 0.22 0.06 0.21 0.19 13 6 -0.12 0.10 0.02 -0.10 -0.01 -0.13 0.02 0.12 -0.09 14 1 -0.24 0.21 0.01 -0.15 -0.04 -0.21 0.22 0.04 0.03 15 1 -0.21 0.16 0.05 0.01 -0.20 -0.04 0.00 0.25 -0.20 16 1 -0.02 -0.02 0.23 -0.20 0.00 -0.24 0.06 0.21 -0.14 17 7 0.02 0.01 -0.15 -0.02 0.15 0.01 -0.15 -0.02 -0.02 10 11 12 A1 T2 T2 Frequencies -- 735.8856 943.1915 943.1915 Red. masses -- 4.0388 2.6882 2.6882 Frc consts -- 1.2886 1.4090 1.4090 IR Inten -- 0.0000 21.4194 21.4194 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 0.12 0.14 0.13 -0.02 0.02 -0.06 2 1 0.13 0.15 0.15 0.14 0.14 0.16 0.00 -0.10 0.08 3 1 0.15 0.13 0.15 0.06 -0.01 0.03 -0.23 -0.27 -0.15 4 1 0.15 0.15 0.13 0.11 0.06 0.05 0.21 0.12 0.25 5 6 -0.15 -0.15 0.15 0.01 0.04 -0.09 -0.14 -0.10 0.11 6 1 -0.15 -0.13 0.15 0.15 0.08 0.01 -0.12 -0.16 0.19 7 1 -0.15 -0.15 0.13 -0.13 -0.18 0.25 -0.07 -0.16 0.10 8 1 -0.13 -0.15 0.15 0.23 0.23 -0.12 0.10 0.01 -0.03 9 6 0.15 -0.15 -0.15 -0.06 -0.01 -0.02 0.01 0.04 -0.05 10 1 0.13 -0.15 -0.15 0.29 -0.21 -0.19 -0.03 -0.07 0.11 11 1 0.15 -0.13 -0.15 -0.01 0.12 0.17 0.23 -0.28 -0.16 12 1 0.15 -0.15 -0.13 -0.06 0.20 0.18 -0.21 0.11 0.24 13 6 -0.15 0.15 -0.15 0.05 -0.12 0.06 0.14 -0.09 0.10 14 1 -0.13 0.15 -0.15 0.20 -0.11 0.22 -0.14 0.04 -0.06 15 1 -0.15 0.13 -0.15 -0.10 0.21 -0.13 0.12 -0.17 0.20 16 1 -0.15 0.15 -0.13 0.18 -0.04 0.11 0.07 -0.17 0.11 17 7 0.00 0.00 0.00 -0.18 -0.08 -0.13 0.02 0.18 -0.15 13 14 15 T2 T1 T1 Frequencies -- 943.1915 1080.3799 1080.3799 Red. masses -- 2.6882 1.1939 1.1939 Frc consts -- 1.4090 0.8211 0.8211 IR Inten -- 21.4194 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.01 0.05 -0.01 -0.05 0.04 -0.05 0.01 2 1 -0.27 -0.18 -0.17 -0.26 -0.23 -0.14 -0.19 -0.08 -0.20 3 1 0.04 0.15 0.19 -0.09 0.03 0.14 0.12 0.23 0.20 4 1 0.06 0.20 0.17 0.09 0.23 0.23 -0.12 0.08 -0.03 5 6 -0.03 -0.10 0.04 0.04 0.01 0.05 -0.05 0.05 -0.01 6 1 0.15 0.25 -0.15 -0.12 -0.03 -0.08 -0.09 -0.23 0.23 7 1 -0.20 -0.06 0.15 0.12 0.20 -0.23 0.09 -0.14 0.03 8 1 -0.17 -0.08 0.21 -0.19 -0.20 0.08 0.26 0.14 -0.23 9 6 -0.13 0.14 0.14 -0.05 -0.01 -0.05 -0.04 -0.05 0.01 10 1 -0.09 0.11 0.12 0.26 -0.23 -0.14 0.19 -0.08 -0.20 11 1 -0.09 0.04 0.08 0.09 0.03 0.14 -0.12 0.23 0.20 12 1 -0.11 0.09 0.06 -0.09 0.23 0.23 0.12 0.08 -0.03 13 6 -0.02 0.03 -0.09 -0.04 0.01 0.05 0.05 0.05 -0.01 14 1 -0.18 0.21 -0.08 0.19 -0.20 0.08 -0.26 0.14 -0.23 15 1 -0.19 0.14 -0.04 0.12 -0.03 -0.08 0.09 -0.23 0.23 16 1 0.15 -0.17 0.26 -0.12 0.20 -0.23 -0.09 -0.14 0.03 17 7 0.15 -0.12 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1080.3799 1187.8216 1187.8216 Red. masses -- 1.1939 1.3018 1.3018 Frc consts -- 0.8211 1.0822 1.0822 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 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 0.20 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 -0.20 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 -0.20 -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 0.20 -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 -- 1305.7450 1305.7450 1305.7450 Red. masses -- 2.0703 2.0703 2.0703 Frc consts -- 2.0797 2.0797 2.0797 IR Inten -- 1.0710 1.0710 1.0710 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.07 0.09 -0.04 -0.05 0.04 0.04 0.04 2 1 0.01 -0.20 0.21 -0.23 -0.22 -0.20 -0.07 -0.01 -0.03 3 1 -0.28 -0.21 -0.09 -0.08 0.11 0.28 -0.01 -0.05 0.00 4 1 0.28 0.07 0.20 -0.06 0.28 0.13 -0.02 -0.01 -0.06 5 6 -0.02 0.06 -0.05 0.08 -0.05 -0.04 0.06 0.05 0.07 6 1 0.02 -0.13 0.18 0.12 0.17 -0.22 -0.27 -0.12 -0.08 7 1 0.05 -0.17 0.11 -0.22 0.12 0.08 0.18 0.20 -0.20 8 1 0.09 0.10 -0.12 -0.18 -0.01 0.26 -0.14 -0.27 -0.05 9 6 0.00 0.08 -0.07 0.07 -0.02 -0.03 0.07 0.05 0.06 10 1 0.00 -0.20 0.21 -0.13 0.07 0.08 -0.21 0.20 0.19 11 1 0.28 -0.21 -0.08 -0.02 0.01 -0.08 -0.07 -0.12 -0.27 12 1 -0.28 0.07 0.20 -0.05 -0.07 0.03 -0.06 -0.27 -0.14 13 6 0.02 0.06 -0.05 0.08 -0.03 -0.06 0.06 0.07 0.06 14 1 -0.08 0.10 -0.12 -0.18 0.27 -0.02 -0.13 -0.06 -0.26 15 1 -0.02 -0.13 0.17 -0.22 0.07 0.14 0.19 -0.20 0.19 16 1 -0.05 -0.16 0.10 0.11 -0.23 0.18 -0.26 -0.07 -0.13 17 7 0.00 -0.17 0.15 -0.18 0.09 0.10 -0.13 -0.12 -0.13 22 23 24 T2 T2 T2 Frequencies -- 1455.8495 1455.8495 1455.8495 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4266 1.4266 1.4266 IR Inten -- 5.9152 5.9152 5.9152 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 0.01 0.00 -0.01 -0.17 -0.34 -0.15 0.10 0.23 0.13 4 1 -0.02 0.00 -0.02 -0.17 -0.15 -0.34 0.10 0.13 0.23 5 6 0.04 0.04 -0.04 0.00 -0.01 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 0.00 0.00 0.01 -0.04 0.04 0.04 -0.03 0.03 0.03 10 1 0.01 0.02 -0.02 0.34 -0.16 -0.16 0.24 -0.11 -0.11 11 1 -0.01 0.00 -0.01 0.16 -0.33 -0.14 0.11 -0.25 -0.13 12 1 0.02 0.00 -0.02 0.16 -0.14 -0.33 0.11 -0.13 -0.25 13 6 -0.04 0.04 -0.04 0.00 -0.01 0.00 -0.02 0.03 -0.03 14 1 0.34 -0.16 0.17 -0.02 0.03 0.01 0.23 -0.10 0.10 15 1 0.17 -0.33 0.15 -0.03 0.03 -0.01 0.10 -0.24 0.13 16 1 0.17 -0.15 0.33 0.01 0.01 -0.01 0.10 -0.13 0.24 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 -- 1489.8155 1489.8155 1489.8155 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3647 1.3647 1.3647 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.02 -0.02 0.00 -0.02 0.00 0.02 2 1 0.00 -0.25 0.26 0.15 0.18 -0.06 -0.14 0.07 -0.19 3 1 -0.07 0.14 0.19 -0.19 -0.14 0.07 0.25 0.00 -0.25 4 1 0.07 -0.19 -0.14 -0.26 0.26 0.00 0.18 -0.06 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 0.18 0.14 0.06 0.26 0.00 0.25 7 1 0.07 -0.19 0.14 0.25 -0.25 0.00 0.19 -0.07 -0.14 8 1 0.00 -0.25 -0.25 -0.14 -0.19 -0.07 -0.15 0.06 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 0.25 -0.25 -0.15 0.19 -0.06 0.14 0.07 -0.19 11 1 -0.07 -0.14 -0.19 0.19 -0.14 0.07 -0.25 0.00 -0.25 12 1 0.07 0.19 0.14 0.26 0.26 0.00 -0.18 -0.06 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 0.25 0.14 -0.19 -0.07 0.15 0.06 0.19 15 1 -0.07 -0.14 0.19 -0.18 0.14 0.06 -0.26 0.00 0.26 16 1 0.07 0.19 -0.14 -0.25 -0.25 0.00 -0.19 -0.07 -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 -- 1504.1554 1504.1554 1509.3556 Red. masses -- 1.0342 1.0342 1.1745 Frc consts -- 1.3786 1.3786 1.5765 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 -0.08 -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 0.26 -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 -0.26 0.18 0.09 0.11 0.11 -0.24 8 1 0.00 -0.25 -0.25 0.17 0.08 -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 0.08 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 0.26 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 -0.08 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 -0.26 -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 -- 1534.6322 1534.6322 1534.6322 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4678 1.4678 1.4678 IR Inten -- 53.1777 53.1777 53.1777 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 -0.29 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 -0.11 0.05 -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 0.17 -0.12 -0.06 0.10 0.11 -0.22 8 1 0.15 0.24 0.10 -0.14 -0.07 0.06 -0.10 0.20 0.29 9 6 0.00 0.01 0.01 0.00 0.02 -0.02 -0.02 -0.01 -0.01 10 1 0.08 -0.03 -0.03 0.00 -0.29 0.29 -0.22 0.10 0.10 11 1 -0.11 0.04 -0.07 0.05 0.20 0.24 0.29 -0.10 0.19 12 1 -0.11 -0.07 0.04 -0.06 -0.24 -0.20 0.29 0.19 -0.11 13 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.02 -0.01 14 1 0.15 0.10 0.24 0.14 -0.07 0.07 -0.10 0.29 0.20 15 1 -0.24 -0.03 0.27 -0.17 0.06 0.12 0.10 -0.22 0.11 16 1 -0.18 0.00 -0.19 -0.17 -0.12 -0.06 0.19 0.29 -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 -- 3088.0589 3088.0589 3088.0589 Red. masses -- 1.0300 1.0300 1.0300 Frc consts -- 5.7873 5.7873 5.7873 IR Inten -- 1.0719 1.0719 1.0719 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 -0.07 -0.07 -0.23 0.21 0.21 -0.18 0.17 0.17 3 1 -0.08 0.08 -0.08 0.22 -0.23 0.22 0.17 -0.18 0.17 4 1 -0.07 -0.07 0.08 0.22 0.22 -0.23 0.17 0.17 -0.18 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 -0.21 0.21 0.08 -0.08 0.08 -0.18 0.17 -0.17 9 6 -0.01 0.01 0.01 0.02 -0.02 -0.02 -0.01 0.01 0.01 10 1 -0.08 -0.08 -0.08 0.23 0.22 0.22 -0.17 -0.16 -0.16 11 1 0.08 0.08 -0.08 -0.22 -0.23 0.22 0.16 0.17 -0.16 12 1 0.07 -0.07 0.08 -0.22 0.22 -0.24 0.16 -0.16 0.17 13 6 -0.02 0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.01 14 1 -0.23 -0.22 0.22 -0.08 -0.07 0.07 -0.18 -0.17 0.17 15 1 0.22 0.23 0.22 0.07 0.07 0.07 0.16 0.17 0.16 16 1 0.22 -0.22 -0.23 0.08 -0.08 -0.08 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 -- 3095.2430 3190.0337 3190.0337 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8264 6.6478 6.6478 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.03 0.03 0.03 -0.03 0.00 2 1 0.17 -0.16 -0.16 0.00 0.00 0.01 -0.21 0.20 0.21 3 1 -0.16 0.17 -0.16 -0.20 0.20 -0.19 -0.20 0.21 -0.21 4 1 -0.16 -0.16 0.17 0.20 0.19 -0.20 0.01 -0.01 0.00 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 -0.21 0.21 0.20 0.19 -0.21 -0.20 7 1 0.16 0.16 0.17 0.20 0.19 0.20 0.00 0.01 0.00 8 1 -0.17 0.16 -0.16 -0.01 0.00 -0.01 0.21 -0.19 0.20 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 0.01 -0.01 0.21 0.20 0.21 11 1 -0.16 -0.17 0.16 -0.21 -0.21 0.20 0.19 0.21 -0.20 12 1 -0.16 0.16 -0.17 0.21 -0.20 0.21 0.00 -0.01 0.01 13 6 -0.01 0.01 -0.01 0.00 0.03 0.03 0.03 0.03 0.00 14 1 -0.17 -0.16 0.16 0.01 0.01 0.00 -0.21 -0.19 0.20 15 1 0.16 0.17 0.16 -0.20 -0.20 -0.19 -0.20 -0.21 -0.21 16 1 0.16 -0.16 -0.17 0.21 -0.20 -0.21 0.01 0.00 -0.01 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3190.0337 3190.8683 3190.8683 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6478 6.6587 6.6587 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 -0.21 0.20 0.19 0.00 -0.01 0.01 -0.24 0.23 0.23 3 1 0.01 -0.01 0.00 -0.20 0.21 -0.20 -0.11 0.12 -0.12 4 1 -0.20 -0.21 0.21 0.20 0.20 -0.21 -0.11 -0.12 0.12 5 6 0.03 0.00 0.03 0.00 0.03 0.03 -0.04 0.02 -0.02 6 1 0.01 0.00 0.00 0.20 -0.21 -0.20 0.11 -0.12 -0.12 7 1 -0.20 -0.21 -0.21 -0.20 -0.20 -0.21 0.11 0.12 0.12 8 1 -0.21 0.21 -0.20 0.00 0.01 0.01 0.24 -0.23 0.23 9 6 -0.03 0.00 -0.03 0.00 0.03 -0.03 0.04 0.02 0.02 10 1 0.21 0.20 0.19 0.00 0.01 -0.01 -0.24 -0.23 -0.23 11 1 0.00 0.00 -0.01 -0.20 -0.21 0.20 -0.11 -0.12 0.12 12 1 0.19 -0.20 0.20 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 0.21 0.21 -0.20 0.00 -0.01 -0.01 0.24 0.23 -0.23 15 1 0.00 0.01 0.01 0.20 0.21 0.20 0.11 0.12 0.12 16 1 0.19 -0.20 -0.20 -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 -- 3195.0084 3195.0084 3195.0084 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6686 6.6686 6.6686 IR Inten -- 0.7816 0.7816 0.7816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 0.02 -0.04 0.02 0.02 0.02 -0.04 2 1 0.25 -0.24 -0.24 -0.12 0.11 0.12 -0.11 0.11 0.10 3 1 0.12 -0.13 0.13 -0.21 0.22 -0.21 0.15 -0.15 0.14 4 1 0.11 0.12 -0.12 0.11 0.10 -0.11 -0.24 -0.23 0.25 5 6 -0.04 0.02 -0.02 0.02 -0.04 -0.02 -0.02 -0.02 -0.04 6 1 0.13 -0.14 -0.14 -0.23 0.24 0.23 -0.10 0.10 0.09 7 1 0.10 0.11 0.11 0.15 0.14 0.15 0.22 0.22 0.23 8 1 0.24 -0.23 0.23 -0.10 0.09 -0.10 0.14 -0.14 0.13 9 6 -0.04 -0.02 -0.02 -0.02 -0.04 0.02 -0.02 0.02 -0.04 10 1 0.23 0.22 0.22 0.14 0.13 0.14 0.12 0.12 0.11 11 1 0.11 0.12 -0.12 0.22 0.23 -0.22 -0.14 -0.14 0.13 12 1 0.11 -0.12 0.12 -0.10 0.09 -0.10 0.24 -0.24 0.25 13 6 -0.04 -0.02 0.02 -0.02 -0.04 -0.02 0.02 -0.02 -0.04 14 1 0.24 0.23 -0.23 0.12 0.11 -0.12 -0.13 -0.13 0.12 15 1 0.10 0.11 0.11 0.24 0.26 0.24 0.10 0.10 0.10 16 1 0.13 -0.13 -0.13 -0.14 0.13 0.14 -0.21 0.21 0.23 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 -- 390.85194 390.85194 390.85194 X 0.77096 0.00000 -0.63688 Y 0.63688 0.00000 0.77096 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): 4.61745 4.61745 4.61745 Zero-point vibrational energy 431979.2 (Joules/Mol) 103.24550 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 312.88 455.35 455.35 455.35 522.92 (Kelvin) 522.92 658.55 658.55 658.55 1058.77 1357.04 1357.04 1357.04 1554.42 1554.42 1554.42 1709.01 1709.01 1878.67 1878.67 1878.67 2094.64 2094.64 2094.64 2143.51 2143.51 2143.51 2164.14 2164.14 2171.62 2207.99 2207.99 2207.99 4443.02 4443.02 4443.02 4453.36 4589.74 4589.74 4589.74 4590.94 4590.94 4596.90 4596.90 4596.90 Zero-point correction= 0.164532 (Hartree/Particle) Thermal correction to Energy= 0.171009 Thermal correction to Enthalpy= 0.171954 Thermal correction to Gibbs Free Energy= 0.138167 Sum of electronic and zero-point Energies= -214.016794 Sum of electronic and thermal Energies= -214.010317 Sum of electronic and thermal Enthalpies= -214.009373 Sum of electronic and thermal Free Energies= -214.043160 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.310 24.591 71.110 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.533 18.629 11.631 Vibration 1 0.646 1.814 1.980 Vibration 2 0.703 1.642 1.328 Vibration 3 0.703 1.642 1.328 Vibration 4 0.703 1.642 1.328 Vibration 5 0.737 1.548 1.107 Vibration 6 0.737 1.548 1.107 Vibration 7 0.816 1.344 0.773 Vibration 8 0.816 1.344 0.773 Vibration 9 0.816 1.344 0.773 Q Log10(Q) Ln(Q) Total Bot 0.280464D-63 -63.552123 -146.334170 Total V=0 0.134050D+13 12.127265 27.924061 Vib (Bot) 0.153475D-74 -74.813962 -172.265514 Vib (Bot) 1 0.910556D+00 -0.040693 -0.093700 Vib (Bot) 2 0.595206D+00 -0.225332 -0.518847 Vib (Bot) 3 0.595206D+00 -0.225332 -0.518847 Vib (Bot) 4 0.595206D+00 -0.225332 -0.518847 Vib (Bot) 5 0.503155D+00 -0.298298 -0.686857 Vib (Bot) 6 0.503155D+00 -0.298298 -0.686857 Vib (Bot) 7 0.372304D+00 -0.429102 -0.988044 Vib (Bot) 8 0.372304D+00 -0.429102 -0.988044 Vib (Bot) 9 0.372304D+00 -0.429102 -0.988044 Vib (V=0) 0.733544D+01 0.865426 1.992717 Vib (V=0) 1 0.153880D+01 0.187183 0.431005 Vib (V=0) 2 0.127735D+01 0.106309 0.244786 Vib (V=0) 3 0.127735D+01 0.106309 0.244786 Vib (V=0) 4 0.127735D+01 0.106309 0.244786 Vib (V=0) 5 0.120934D+01 0.082549 0.190076 Vib (V=0) 6 0.120934D+01 0.082549 0.190076 Vib (V=0) 7 0.112339D+01 0.050529 0.116347 Vib (V=0) 8 0.112339D+01 0.050529 0.116347 Vib (V=0) 9 0.112339D+01 0.050529 0.116347 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728926D+04 3.862684 8.894158 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023959 -0.000023959 -0.000023959 2 1 0.000097049 -0.000008619 -0.000008619 3 1 -0.000008619 0.000097049 -0.000008619 4 1 -0.000008619 -0.000008619 0.000097049 5 6 0.000023959 0.000023959 -0.000023959 6 1 0.000008619 -0.000097049 -0.000008619 7 1 0.000008619 0.000008619 0.000097049 8 1 -0.000097049 0.000008619 -0.000008619 9 6 -0.000023959 0.000023959 0.000023959 10 1 0.000097049 0.000008619 0.000008619 11 1 -0.000008619 -0.000097049 0.000008619 12 1 -0.000008619 0.000008619 -0.000097049 13 6 0.000023959 -0.000023959 0.000023959 14 1 -0.000097049 -0.000008619 0.000008619 15 1 0.000008619 0.000097049 0.000008619 16 1 0.000008619 -0.000008619 -0.000097049 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097049 RMS 0.000048848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00180 0.00402 0.00402 0.00402 0.01091 Eigenvalues --- 0.01091 0.01729 0.01729 0.01729 0.05314 Eigenvalues --- 0.06416 0.06416 0.06416 0.06915 0.06915 Eigenvalues --- 0.06915 0.07931 0.07931 0.10849 0.10849 Eigenvalues --- 0.10849 0.11252 0.11252 0.11252 0.13278 Eigenvalues --- 0.13278 0.19526 0.19526 0.19526 0.23888 Eigenvalues --- 0.42317 0.42317 0.42317 0.61504 0.66953 Eigenvalues --- 0.66953 0.66953 0.77937 0.77937 0.77937 Eigenvalues --- 0.90661 0.90661 0.90661 0.94134 0.94134 Angle between quadratic step and forces= 39.24 degrees. ClnCor: largest displacement from symmetrization is 4.43D-12 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.64684 -0.00002 0.00000 0.00007 0.00007 1.64691 Y1 1.64684 -0.00002 0.00000 0.00007 0.00007 1.64691 Z1 1.64684 -0.00002 0.00000 0.00007 0.00007 1.64691 X2 0.44028 0.00010 0.00000 0.00088 0.00088 0.44116 Y2 2.82763 -0.00001 0.00000 0.00033 0.00033 2.82796 Z2 2.82763 -0.00001 0.00000 0.00033 0.00033 2.82796 X3 2.82763 -0.00001 0.00000 0.00033 0.00033 2.82796 Y3 0.44028 0.00010 0.00000 0.00088 0.00088 0.44116 Z3 2.82763 -0.00001 0.00000 0.00033 0.00033 2.82796 X4 2.82763 -0.00001 0.00000 0.00033 0.00033 2.82796 Y4 2.82763 -0.00001 0.00000 0.00033 0.00033 2.82796 Z4 0.44028 0.00010 0.00000 0.00088 0.00088 0.44116 X5 -1.64684 0.00002 0.00000 -0.00007 -0.00007 -1.64691 Y5 -1.64684 0.00002 0.00000 -0.00007 -0.00007 -1.64691 Z5 1.64684 -0.00002 0.00000 0.00007 0.00007 1.64691 X6 -2.82763 0.00001 0.00000 -0.00033 -0.00033 -2.82796 Y6 -0.44028 -0.00010 0.00000 -0.00088 -0.00088 -0.44116 Z6 2.82763 -0.00001 0.00000 0.00033 0.00033 2.82796 X7 -2.82763 0.00001 0.00000 -0.00033 -0.00033 -2.82796 Y7 -2.82763 0.00001 0.00000 -0.00033 -0.00033 -2.82796 Z7 0.44028 0.00010 0.00000 0.00088 0.00088 0.44116 X8 -0.44028 -0.00010 0.00000 -0.00088 -0.00088 -0.44116 Y8 -2.82763 0.00001 0.00000 -0.00033 -0.00033 -2.82796 Z8 2.82763 -0.00001 0.00000 0.00033 0.00033 2.82796 X9 1.64684 -0.00002 0.00000 0.00007 0.00007 1.64691 Y9 -1.64684 0.00002 0.00000 -0.00007 -0.00007 -1.64691 Z9 -1.64684 0.00002 0.00000 -0.00007 -0.00007 -1.64691 X10 0.44028 0.00010 0.00000 0.00088 0.00088 0.44116 Y10 -2.82763 0.00001 0.00000 -0.00033 -0.00033 -2.82796 Z10 -2.82763 0.00001 0.00000 -0.00033 -0.00033 -2.82796 X11 2.82763 -0.00001 0.00000 0.00033 0.00033 2.82796 Y11 -0.44028 -0.00010 0.00000 -0.00088 -0.00088 -0.44116 Z11 -2.82763 0.00001 0.00000 -0.00033 -0.00033 -2.82796 X12 2.82763 -0.00001 0.00000 0.00033 0.00033 2.82796 Y12 -2.82763 0.00001 0.00000 -0.00033 -0.00033 -2.82796 Z12 -0.44028 -0.00010 0.00000 -0.00088 -0.00088 -0.44116 X13 -1.64684 0.00002 0.00000 -0.00007 -0.00007 -1.64691 Y13 1.64684 -0.00002 0.00000 0.00007 0.00007 1.64691 Z13 -1.64684 0.00002 0.00000 -0.00007 -0.00007 -1.64691 X14 -0.44028 -0.00010 0.00000 -0.00088 -0.00088 -0.44116 Y14 2.82763 -0.00001 0.00000 0.00033 0.00033 2.82796 Z14 -2.82763 0.00001 0.00000 -0.00033 -0.00033 -2.82796 X15 -2.82763 0.00001 0.00000 -0.00033 -0.00033 -2.82796 Y15 0.44028 0.00010 0.00000 0.00088 0.00088 0.44116 Z15 -2.82763 0.00001 0.00000 -0.00033 -0.00033 -2.82796 X16 -2.82763 0.00001 0.00000 -0.00033 -0.00033 -2.82796 Y16 2.82763 -0.00001 0.00000 0.00033 0.00033 2.82796 Z16 -0.44028 -0.00010 0.00000 -0.00088 -0.00088 -0.44116 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 0.000097 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000880 0.001800 YES RMS Displacement 0.000486 0.001200 YES Predicted change in Energy=-4.686976D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-L1WOLF-018|Freq|UB3LYP|6-31G(d,p)|C4H12N1(1 +)|KK4717|21-May-2019|0||# freq ub3lyp/6-31g(d,p) pop=(nbo,full) geom= connectivity||N(CH3)4 Freq and MOs 631g||1,1|C,0.871471,0.871471,0.871 471|H,0.232987,1.496316,1.496316|H,1.496316,0.232987,1.496316|H,1.4963 16,1.496316,0.232987|C,-0.871471,-0.871471,0.871471|H,-1.496316,-0.232 987,1.496316|H,-1.496316,-1.496316,0.232987|H,-0.232987,-1.496316,1.49 6316|C,0.871471,-0.871471,-0.871471|H,0.232987,-1.496316,-1.496316|H,1 .496316,-0.232987,-1.496316|H,1.496316,-1.496316,-0.232987|C,-0.871471 ,0.871471,-0.871471|H,-0.232987,1.496316,-1.496316|H,-1.496316,0.23298 7,-1.496316|H,-1.496316,1.496316,-0.232987|N,0.,0.,0.||Version=EM64W-G 09RevD.01|State=1-A1|HF=-214.1813265|S2=0.|S2-1=0.|S2A=0.|RMSD=2.163e- 009|RMSF=4.885e-005|ZeroPoint=0.1645322|Thermal=0.1710093|Dipole=0.,0. ,0.|DipoleDeriv=0.1905599,0.1200466,0.1200466,0.1200466,0.1905599,0.12 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Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 21:31:24 2019.