Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6984. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dk2016\Desktop\2ndYearSummerLab\danielkirrane_nch34+_o pt_freq2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=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=2,8=2,9=2,10=2,18=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]+ B3LYP/6-31G(d,p) optimisation frequency -------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87145 0.87145 0.87145 H 1.49634 1.49634 0.2331 H 0.2331 1.49634 1.49634 H 1.49634 0.2331 1.49634 C -0.87145 -0.87145 0.87145 H -1.49634 -0.2331 1.49634 H -1.49634 -1.49634 0.2331 H -0.2331 -1.49634 1.49634 C 0.87145 -0.87145 -0.87145 H 0.2331 -1.49634 -1.49634 H 1.49634 -0.2331 -1.49634 H 1.49634 -1.49634 -0.2331 C -0.87145 0.87145 -0.87145 H -1.49634 1.49634 -0.2331 H -0.2331 1.49634 -1.49634 H -1.49634 0.2331 -1.49634 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871454 0.871454 0.871454 2 1 0 1.496335 1.496335 0.233095 3 1 0 0.233095 1.496335 1.496335 4 1 0 1.496335 0.233095 1.496335 5 6 0 -0.871454 -0.871454 0.871454 6 1 0 -1.496335 -0.233095 1.496335 7 1 0 -1.496335 -1.496335 0.233095 8 1 0 -0.233095 -1.496335 1.496335 9 6 0 0.871454 -0.871454 -0.871454 10 1 0 0.233095 -1.496335 -1.496335 11 1 0 1.496335 -0.233095 -1.496335 12 1 0 1.496335 -1.496335 -0.233095 13 6 0 -0.871454 0.871454 -0.871454 14 1 0 -1.496335 1.496335 -0.233095 15 1 0 -0.233095 1.496335 -1.496335 16 1 0 -1.496335 0.233095 -1.496335 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090163 1.786491 0.000000 4 H 1.090163 1.786491 1.786491 0.000000 5 C 2.464844 3.408864 2.686434 2.686434 0.000000 6 H 2.686434 3.680051 2.445783 3.028763 1.090163 7 H 3.408864 4.232275 3.680051 3.680051 1.090163 8 H 2.686434 3.680051 3.028763 2.445783 1.090163 9 C 2.464844 2.686434 3.408864 2.686434 2.464844 10 H 3.408864 3.680051 4.232275 3.680051 2.686434 11 H 2.686434 2.445783 3.680051 3.028763 3.408864 12 H 2.686434 3.028763 3.680051 2.445783 2.686434 13 C 2.464844 2.686434 2.686434 3.408864 2.464844 14 H 2.686434 3.028763 2.445783 3.680051 2.686434 15 H 2.686434 2.445783 3.028763 3.680051 3.408864 16 H 3.408864 3.680051 3.680051 4.232275 2.686434 17 N 1.509403 2.128936 2.128936 2.128936 1.509403 6 7 8 9 10 6 H 0.000000 7 H 1.786491 0.000000 8 H 1.786491 1.786491 0.000000 9 C 3.408864 2.686434 2.686434 0.000000 10 H 3.680051 2.445783 3.028763 1.090163 0.000000 11 H 4.232275 3.680051 3.680051 1.090163 1.786491 12 H 3.680051 3.028763 2.445783 1.090163 1.786491 13 C 2.686434 2.686434 3.408864 2.464844 2.686434 14 H 2.445783 3.028763 3.680051 3.408864 3.680051 15 H 3.680051 3.680051 4.232275 2.686434 3.028763 16 H 3.028763 2.445783 3.680051 2.686434 2.445783 17 N 2.128936 2.128936 2.128936 1.509403 2.128936 11 12 13 14 15 11 H 0.000000 12 H 1.786491 0.000000 13 C 2.686434 3.408864 0.000000 14 H 3.680051 4.232275 1.090163 0.000000 15 H 2.445783 3.680051 1.090163 1.786491 0.000000 16 H 3.028763 3.680051 1.090163 1.786491 1.786491 17 N 2.128936 2.128936 1.509403 2.128936 2.128936 16 17 16 H 0.000000 17 N 2.128936 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 0.871454 0.871454 0.871454 2 1 0 1.496335 1.496335 0.233095 3 1 0 0.233095 1.496335 1.496335 4 1 0 1.496335 0.233095 1.496335 5 6 0 -0.871454 -0.871454 0.871454 6 1 0 -1.496335 -0.233095 1.496335 7 1 0 -1.496335 -1.496335 0.233095 8 1 0 -0.233095 -1.496335 1.496335 9 6 0 0.871454 -0.871454 -0.871454 10 1 0 0.233095 -1.496335 -1.496335 11 1 0 1.496335 -0.233095 -1.496335 12 1 0 1.496335 -1.496335 -0.233095 13 6 0 -0.871454 0.871454 -0.871454 14 1 0 -1.496335 1.496335 -0.233095 15 1 0 -0.233095 1.496335 -1.496335 16 1 0 -1.496335 0.233095 -1.496335 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175191 4.6175191 4.6175191 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 213.0917322713 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: 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. Keep R1 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(RB3LYP) = -214.181284187 A.U. after 12 cycles NFock= 12 Conv=0.78D-09 -V/T= 2.0102 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 ints in memory in symmetry-blocked form, NReq=52710525. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.59D-02 3.15D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.91D-04 4.24D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-06 6.38D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.58D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-11 1.12D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.67D-14 4.20D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.61 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: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64881 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19647 -0.92556 -0.92556 -0.92556 -0.80747 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13301 -0.06862 -0.06662 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01163 -0.01163 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29164 0.29164 0.29164 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44845 0.44845 0.44845 Alpha virt. eigenvalues -- 0.54824 0.54824 0.54824 0.62481 0.62481 Alpha virt. eigenvalues -- 0.62481 0.67852 0.67852 0.67852 0.67969 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73119 0.73119 0.73825 Alpha virt. eigenvalues -- 0.73825 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27495 1.27495 1.27495 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58818 1.61881 1.61881 Alpha virt. eigenvalues -- 1.61881 1.63899 1.63899 1.69275 1.69275 Alpha virt. eigenvalues -- 1.69275 1.82228 1.82228 1.82228 1.83661 Alpha virt. eigenvalues -- 1.86860 1.86860 1.86860 1.90598 1.91323 Alpha virt. eigenvalues -- 1.91323 1.91323 1.92368 1.92368 2.10497 Alpha virt. eigenvalues -- 2.10497 2.10497 2.21819 2.21819 2.21819 Alpha virt. eigenvalues -- 2.40719 2.40719 2.44142 2.44142 2.44142 Alpha virt. eigenvalues -- 2.47245 2.47846 2.47846 2.47846 2.66410 Alpha virt. eigenvalues -- 2.66410 2.66410 2.71268 2.71268 2.75279 Alpha virt. eigenvalues -- 2.75279 2.75279 2.95983 3.03760 3.03760 Alpha virt. eigenvalues -- 3.03760 3.20526 3.20526 3.20526 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32456 3.32456 3.96327 Alpha virt. eigenvalues -- 4.31131 4.33176 4.33176 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928688 0.390122 0.390122 0.390122 -0.045924 -0.002990 2 H 0.390122 0.499895 -0.023038 -0.023038 0.003862 0.000010 3 H 0.390122 -0.023038 0.499895 -0.023038 -0.002990 0.003155 4 H 0.390122 -0.023038 -0.023038 0.499895 -0.002990 -0.000389 5 C -0.045924 0.003862 -0.002990 -0.002990 4.928688 0.390122 6 H -0.002990 0.000010 0.003155 -0.000389 0.390122 0.499895 7 H 0.003862 -0.000192 0.000010 0.000010 0.390122 -0.023038 8 H -0.002990 0.000010 -0.000389 0.003155 0.390122 -0.023038 9 C -0.045924 -0.002990 0.003862 -0.002990 -0.045924 0.003862 10 H 0.003862 0.000010 -0.000192 0.000010 -0.002990 0.000010 11 H -0.002990 0.003155 0.000010 -0.000389 0.003862 -0.000192 12 H -0.002990 -0.000389 0.000010 0.003155 -0.002990 0.000010 13 C -0.045924 -0.002990 -0.002990 0.003862 -0.045924 -0.002990 14 H -0.002990 -0.000389 0.003155 0.000010 -0.002990 0.003155 15 H -0.002990 0.003155 -0.000389 0.000010 0.003862 0.000010 16 H 0.003862 0.000010 0.000010 -0.000192 -0.002990 -0.000389 17 N 0.240691 -0.028837 -0.028837 -0.028837 0.240691 -0.028837 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045924 0.003862 -0.002990 -0.002990 2 H -0.000192 0.000010 -0.002990 0.000010 0.003155 -0.000389 3 H 0.000010 -0.000389 0.003862 -0.000192 0.000010 0.000010 4 H 0.000010 0.003155 -0.002990 0.000010 -0.000389 0.003155 5 C 0.390122 0.390122 -0.045924 -0.002990 0.003862 -0.002990 6 H -0.023038 -0.023038 0.003862 0.000010 -0.000192 0.000010 7 H 0.499895 -0.023038 -0.002990 0.003155 0.000010 -0.000389 8 H -0.023038 0.499895 -0.002990 -0.000389 0.000010 0.003155 9 C -0.002990 -0.002990 4.928688 0.390122 0.390122 0.390122 10 H 0.003155 -0.000389 0.390122 0.499895 -0.023038 -0.023038 11 H 0.000010 0.000010 0.390122 -0.023038 0.499895 -0.023038 12 H -0.000389 0.003155 0.390122 -0.023038 -0.023038 0.499895 13 C -0.002990 0.003862 -0.045924 -0.002990 -0.002990 0.003862 14 H -0.000389 0.000010 0.003862 0.000010 0.000010 -0.000192 15 H 0.000010 -0.000192 -0.002990 -0.000389 0.003155 0.000010 16 H 0.003155 0.000010 -0.002990 0.003155 -0.000389 0.000010 17 N -0.028837 -0.028837 0.240691 -0.028837 -0.028837 -0.028837 13 14 15 16 17 1 C -0.045924 -0.002990 -0.002990 0.003862 0.240691 2 H -0.002990 -0.000389 0.003155 0.000010 -0.028837 3 H -0.002990 0.003155 -0.000389 0.000010 -0.028837 4 H 0.003862 0.000010 0.000010 -0.000192 -0.028837 5 C -0.045924 -0.002990 0.003862 -0.002990 0.240691 6 H -0.002990 0.003155 0.000010 -0.000389 -0.028837 7 H -0.002990 -0.000389 0.000010 0.003155 -0.028837 8 H 0.003862 0.000010 -0.000192 0.000010 -0.028837 9 C -0.045924 0.003862 -0.002990 -0.002990 0.240691 10 H -0.002990 0.000010 -0.000389 0.003155 -0.028837 11 H -0.002990 0.000010 0.003155 -0.000389 -0.028837 12 H 0.003862 -0.000192 0.000010 0.000010 -0.028837 13 C 4.928688 0.390122 0.390122 0.390122 0.240691 14 H 0.390122 0.499895 -0.023038 -0.023038 -0.028837 15 H 0.390122 -0.023038 0.499895 -0.023038 -0.028837 16 H 0.390122 -0.023038 -0.023038 0.499895 -0.028837 17 N 0.240691 -0.028837 -0.028837 -0.028837 6.780386 Mulliken charges: 1 1 C -0.195619 2 H 0.181631 3 H 0.181631 4 H 0.181631 5 C -0.195619 6 H 0.181631 7 H 0.181631 8 H 0.181631 9 C -0.195619 10 H 0.181631 11 H 0.181631 12 H 0.181631 13 C -0.195619 14 H 0.181631 15 H 0.181631 16 H 0.181631 17 N -0.397101 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349275 5 C 0.349275 9 C 0.349275 13 C 0.349275 17 N -0.397101 APT charges: 1 1 C 0.190799 2 H 0.049953 3 H 0.049953 4 H 0.049953 5 C 0.190799 6 H 0.049953 7 H 0.049953 8 H 0.049953 9 C 0.190799 10 H 0.049953 11 H 0.049953 12 H 0.049953 13 C 0.190799 14 H 0.049953 15 H 0.049953 16 H 0.049953 17 N -0.362629 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340657 5 C 0.340657 9 C 0.340657 13 C 0.340657 17 N -0.362629 Electronic spatial extent (au): = 447.1160 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= -25.8375 YY= -25.8375 ZZ= -25.8375 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= 0.9867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0874 YYYY= -181.0874 ZZZZ= -181.0874 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9812 XXZZ= -53.9812 YYZZ= -53.9812 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130917322713D+02 E-N=-9.116440534089D+02 KE= 2.120121560468D+02 Symmetry A KE= 8.621763099481D+01 Symmetry B1 KE= 4.193150835068D+01 Symmetry B2 KE= 4.193150835068D+01 Symmetry B3 KE= 4.193150835068D+01 Exact polarizability: 47.613 0.000 47.613 0.000 0.000 47.613 Approx polarizability: 63.536 0.000 63.536 0.000 0.000 63.536 ******************************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]+ B3LYP/6-31G(d,p) optimisation frequency Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29165 2 C 1 S Val( 2S) 1.11516 -0.47637 3 C 1 S Ryd( 3S) 0.00132 1.10842 4 C 1 S Ryd( 4S) 0.00001 4.13164 5 C 1 px Val( 2p) 1.11810 -0.28836 6 C 1 px Ryd( 3p) 0.00313 0.48243 7 C 1 py Val( 2p) 1.11810 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48243 9 C 1 pz Val( 2p) 1.11810 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48243 11 C 1 dxy Ryd( 3d) 0.00114 2.26508 12 C 1 dxz Ryd( 3d) 0.00114 2.26508 13 C 1 dyz Ryd( 3d) 0.00114 2.26508 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85425 15 C 1 dz2 Ryd( 3d) 0.00017 1.85425 16 H 2 S Val( 1S) 0.72993 -0.09191 17 H 2 S Ryd( 2S) 0.00050 0.47455 18 H 2 px Ryd( 2p) 0.00019 2.37461 19 H 2 py Ryd( 2p) 0.00019 2.37461 20 H 2 pz Ryd( 2p) 0.00012 2.35337 21 H 3 S Val( 1S) 0.72993 -0.09191 22 H 3 S Ryd( 2S) 0.00050 0.47455 23 H 3 px Ryd( 2p) 0.00012 2.35337 24 H 3 py Ryd( 2p) 0.00019 2.37461 25 H 3 pz Ryd( 2p) 0.00019 2.37461 26 H 4 S Val( 1S) 0.72993 -0.09191 27 H 4 S Ryd( 2S) 0.00050 0.47455 28 H 4 px Ryd( 2p) 0.00019 2.37461 29 H 4 py Ryd( 2p) 0.00012 2.35337 30 H 4 pz Ryd( 2p) 0.00019 2.37461 31 C 5 S Cor( 1S) 1.99947 -10.29165 32 C 5 S Val( 2S) 1.11516 -0.47637 33 C 5 S Ryd( 3S) 0.00132 1.10842 34 C 5 S Ryd( 4S) 0.00001 4.13164 35 C 5 px Val( 2p) 1.11810 -0.28836 36 C 5 px Ryd( 3p) 0.00313 0.48243 37 C 5 py Val( 2p) 1.11810 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48243 39 C 5 pz Val( 2p) 1.11810 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48243 41 C 5 dxy Ryd( 3d) 0.00114 2.26508 42 C 5 dxz Ryd( 3d) 0.00114 2.26508 43 C 5 dyz Ryd( 3d) 0.00114 2.26508 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85425 45 C 5 dz2 Ryd( 3d) 0.00017 1.85425 46 H 6 S Val( 1S) 0.72993 -0.09191 47 H 6 S Ryd( 2S) 0.00050 0.47455 48 H 6 px Ryd( 2p) 0.00019 2.37461 49 H 6 py Ryd( 2p) 0.00012 2.35337 50 H 6 pz Ryd( 2p) 0.00019 2.37461 51 H 7 S Val( 1S) 0.72993 -0.09191 52 H 7 S Ryd( 2S) 0.00050 0.47455 53 H 7 px Ryd( 2p) 0.00019 2.37461 54 H 7 py Ryd( 2p) 0.00019 2.37461 55 H 7 pz Ryd( 2p) 0.00012 2.35337 56 H 8 S Val( 1S) 0.72993 -0.09191 57 H 8 S Ryd( 2S) 0.00050 0.47455 58 H 8 px Ryd( 2p) 0.00012 2.35337 59 H 8 py Ryd( 2p) 0.00019 2.37461 60 H 8 pz Ryd( 2p) 0.00019 2.37461 61 C 9 S Cor( 1S) 1.99947 -10.29165 62 C 9 S Val( 2S) 1.11516 -0.47637 63 C 9 S Ryd( 3S) 0.00132 1.10842 64 C 9 S Ryd( 4S) 0.00001 4.13164 65 C 9 px Val( 2p) 1.11810 -0.28836 66 C 9 px Ryd( 3p) 0.00313 0.48243 67 C 9 py Val( 2p) 1.11810 -0.28836 68 C 9 py Ryd( 3p) 0.00313 0.48243 69 C 9 pz Val( 2p) 1.11810 -0.28836 70 C 9 pz Ryd( 3p) 0.00313 0.48243 71 C 9 dxy Ryd( 3d) 0.00114 2.26508 72 C 9 dxz Ryd( 3d) 0.00114 2.26508 73 C 9 dyz Ryd( 3d) 0.00114 2.26508 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85425 75 C 9 dz2 Ryd( 3d) 0.00017 1.85425 76 H 10 S Val( 1S) 0.72993 -0.09191 77 H 10 S Ryd( 2S) 0.00050 0.47455 78 H 10 px Ryd( 2p) 0.00012 2.35337 79 H 10 py Ryd( 2p) 0.00019 2.37461 80 H 10 pz Ryd( 2p) 0.00019 2.37461 81 H 11 S Val( 1S) 0.72993 -0.09191 82 H 11 S Ryd( 2S) 0.00050 0.47455 83 H 11 px Ryd( 2p) 0.00019 2.37461 84 H 11 py Ryd( 2p) 0.00012 2.35337 85 H 11 pz Ryd( 2p) 0.00019 2.37461 86 H 12 S Val( 1S) 0.72993 -0.09191 87 H 12 S Ryd( 2S) 0.00050 0.47455 88 H 12 px Ryd( 2p) 0.00019 2.37461 89 H 12 py Ryd( 2p) 0.00019 2.37461 90 H 12 pz Ryd( 2p) 0.00012 2.35337 91 C 13 S Cor( 1S) 1.99947 -10.29165 92 C 13 S Val( 2S) 1.11516 -0.47637 93 C 13 S Ryd( 3S) 0.00132 1.10842 94 C 13 S Ryd( 4S) 0.00001 4.13164 95 C 13 px Val( 2p) 1.11810 -0.28836 96 C 13 px Ryd( 3p) 0.00313 0.48243 97 C 13 py Val( 2p) 1.11810 -0.28836 98 C 13 py Ryd( 3p) 0.00313 0.48243 99 C 13 pz Val( 2p) 1.11810 -0.28836 100 C 13 pz Ryd( 3p) 0.00313 0.48243 101 C 13 dxy Ryd( 3d) 0.00114 2.26508 102 C 13 dxz Ryd( 3d) 0.00114 2.26508 103 C 13 dyz Ryd( 3d) 0.00114 2.26508 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85425 105 C 13 dz2 Ryd( 3d) 0.00017 1.85425 106 H 14 S Val( 1S) 0.72993 -0.09191 107 H 14 S Ryd( 2S) 0.00050 0.47455 108 H 14 px Ryd( 2p) 0.00019 2.37461 109 H 14 py Ryd( 2p) 0.00019 2.37461 110 H 14 pz Ryd( 2p) 0.00012 2.35337 111 H 15 S Val( 1S) 0.72993 -0.09191 112 H 15 S Ryd( 2S) 0.00050 0.47455 113 H 15 px Ryd( 2p) 0.00012 2.35337 114 H 15 py Ryd( 2p) 0.00019 2.37461 115 H 15 pz Ryd( 2p) 0.00019 2.37461 116 H 16 S Val( 1S) 0.72993 -0.09191 117 H 16 S Ryd( 2S) 0.00050 0.47455 118 H 16 px Ryd( 2p) 0.00019 2.37461 119 H 16 py Ryd( 2p) 0.00012 2.35337 120 H 16 pz Ryd( 2p) 0.00019 2.37461 121 N 17 S Cor( 1S) 1.99950 -14.47974 122 N 17 S Val( 2S) 1.25376 -0.81910 123 N 17 S Ryd( 3S) 0.00062 1.57283 124 N 17 S Ryd( 4S) 0.00000 3.84417 125 N 17 px Val( 2p) 1.34530 -0.49710 126 N 17 px Ryd( 3p) 0.00024 0.77524 127 N 17 py Val( 2p) 1.34530 -0.49710 128 N 17 py Ryd( 3p) 0.00024 0.77524 129 N 17 pz Val( 2p) 1.34530 -0.49710 130 N 17 pz Ryd( 3p) 0.00024 0.77524 131 N 17 dxy Ryd( 3d) 0.00106 2.14137 132 N 17 dxz Ryd( 3d) 0.00106 2.14137 133 N 17 dyz Ryd( 3d) 0.00106 2.14137 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71280 135 N 17 dz2 Ryd( 3d) 0.00070 1.71280 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48343 1.99947 4.46947 0.01450 6.48343 H 2 0.26907 0.00000 0.72993 0.00100 0.73093 H 3 0.26907 0.00000 0.72993 0.00100 0.73093 H 4 0.26907 0.00000 0.72993 0.00100 0.73093 C 5 -0.48343 1.99947 4.46947 0.01450 6.48343 H 6 0.26907 0.00000 0.72993 0.00100 0.73093 H 7 0.26907 0.00000 0.72993 0.00100 0.73093 H 8 0.26907 0.00000 0.72993 0.00100 0.73093 C 9 -0.48343 1.99947 4.46947 0.01450 6.48343 H 10 0.26907 0.00000 0.72993 0.00100 0.73093 H 11 0.26907 0.00000 0.72993 0.00100 0.73093 H 12 0.26907 0.00000 0.72993 0.00100 0.73093 C 13 -0.48343 1.99947 4.46947 0.01450 6.48343 H 14 0.26907 0.00000 0.72993 0.00100 0.73093 H 15 0.26907 0.00000 0.72993 0.00100 0.73093 H 16 0.26907 0.00000 0.72993 0.00100 0.73093 N 17 -0.29508 1.99950 5.28967 0.00591 7.29508 ======================================================================= * Total * 1.00000 9.99736 31.92671 0.07593 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92671 ( 99.7710% of 32) Natural Minimal Basis 41.92407 ( 99.8192% of 42) Natural Rydberg Basis 0.07593 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82960 0.17040 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83225 ( 99.476% of 32) ================== ============================ Total Lewis 41.82960 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12717 ( 0.303% of 42) Rydberg non-Lewis 0.04323 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17040 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.80( 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. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.80( 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. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.78%)p 3.80( 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. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.78%)p 3.80( 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. (1.99946) 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. (1.99946) 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. (1.99946) 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. (1.99946) 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. (1.99950) 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. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1956 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1956 24. (0.00145) 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 0.0759 0.0759 0.0759 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0941 0.0941 0.0941 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0202 33. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) 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. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 0.0294 0.0294 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) 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. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0202 0.0294 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) 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. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1956 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1956 46. (0.00145) 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 0.0759 -0.0759 -0.0759 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0941 -0.0941 -0.0941 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0202 0.0294 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) 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. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0202 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) 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. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 -0.0294 0.0294 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) 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. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1956 0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1956 68. (0.00145) 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 -0.0759 -0.0759 0.0759 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0941 -0.0941 0.0941 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 -0.0294 -0.0294 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) 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. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0202 -0.0294 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) 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. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0202 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) 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. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1956 -0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1956 90. (0.00145) 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 -0.0759 0.0759 -0.0759 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0941 0.0941 -0.0941 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0202 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) 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. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 0.0294 -0.0294 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) 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. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0202 -0.0294 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) 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. (0.00070) 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. (0.00070) 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. (0.00062) 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. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.75%)d16.38( 94.25%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.75%)d16.38( 94.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2390 0.9708 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.75%)d16.38( 94.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2390 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.2390 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2390 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 0.0000 0.2390 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 122. (0.00459) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.78%)p 3.80( 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. (0.00459) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.80( 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. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 130. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.78%)p 3.80( 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. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 133. (0.00459) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 134. (0.00459) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.78%)p 3.80( 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: 0.50 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 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.041 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.98 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.041 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.041 12. BD ( 1) C 9 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.94 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.041 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 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 1.99118 -0.71141 127(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90691 45(v),125(v),128(v),134(v) 66(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71141 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71141 135(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90691 23(v),120(v),129(v),133(v) 88(v),66(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71141 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71141 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90691 89(v),121(v),124(v),132(v) 22(v),44(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71141 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71141 127(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71141 123(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90691 67(v),122(v),126(v),130(v) 44(v),22(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29151 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29151 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29151 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29151 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47988 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69107 23. RY*( 2) C 1 0.00304 0.69107 24. RY*( 3) C 1 0.00145 0.91444 25. RY*( 4) C 1 0.00027 0.83235 26. RY*( 5) C 1 0.00001 2.16129 27. RY*( 6) C 1 0.00001 2.16119 28. RY*( 7) C 1 0.00001 2.15991 29. RY*( 8) C 1 0.00001 1.83153 30. RY*( 9) C 1 0.00001 1.83152 31. RY*( 10) C 1 0.00000 3.88480 32. RY*( 1) H 2 0.00050 0.46984 33. RY*( 2) H 2 0.00006 2.17031 34. RY*( 3) H 2 0.00005 2.15984 35. RY*( 4) H 2 0.00000 2.77213 36. RY*( 1) H 3 0.00050 0.46984 37. RY*( 2) H 3 0.00006 2.17031 38. RY*( 3) H 3 0.00005 2.15984 39. RY*( 4) H 3 0.00000 2.77213 40. RY*( 1) H 4 0.00050 0.46984 41. RY*( 2) H 4 0.00006 2.17031 42. RY*( 3) H 4 0.00005 2.15984 43. RY*( 4) H 4 0.00000 2.77213 44. RY*( 1) C 5 0.00304 0.69107 45. RY*( 2) C 5 0.00304 0.69107 46. RY*( 3) C 5 0.00145 0.91444 47. RY*( 4) C 5 0.00027 0.83235 48. RY*( 5) C 5 0.00001 2.16129 49. RY*( 6) C 5 0.00001 2.16119 50. RY*( 7) C 5 0.00001 2.15991 51. RY*( 8) C 5 0.00001 1.83153 52. RY*( 9) C 5 0.00001 1.83152 53. RY*( 10) C 5 0.00000 3.88480 54. RY*( 1) H 6 0.00050 0.46984 55. RY*( 2) H 6 0.00006 2.17031 56. RY*( 3) H 6 0.00005 2.15984 57. RY*( 4) H 6 0.00000 2.77213 58. RY*( 1) H 7 0.00050 0.46984 59. RY*( 2) H 7 0.00006 2.17031 60. RY*( 3) H 7 0.00005 2.15984 61. RY*( 4) H 7 0.00000 2.77213 62. RY*( 1) H 8 0.00050 0.46984 63. RY*( 2) H 8 0.00006 2.17031 64. RY*( 3) H 8 0.00005 2.15984 65. RY*( 4) H 8 0.00000 2.77213 66. RY*( 1) C 9 0.00304 0.69107 67. RY*( 2) C 9 0.00304 0.69107 68. RY*( 3) C 9 0.00145 0.91444 69. RY*( 4) C 9 0.00027 0.83235 70. RY*( 5) C 9 0.00001 2.16129 71. RY*( 6) C 9 0.00001 2.16119 72. RY*( 7) C 9 0.00001 2.15991 73. RY*( 8) C 9 0.00001 1.83153 74. RY*( 9) C 9 0.00001 1.83152 75. RY*( 10) C 9 0.00000 3.88480 76. RY*( 1) H 10 0.00050 0.46984 77. RY*( 2) H 10 0.00006 2.17031 78. RY*( 3) H 10 0.00005 2.15984 79. RY*( 4) H 10 0.00000 2.77213 80. RY*( 1) H 11 0.00050 0.46984 81. RY*( 2) H 11 0.00006 2.17031 82. RY*( 3) H 11 0.00005 2.15984 83. RY*( 4) H 11 0.00000 2.77213 84. RY*( 1) H 12 0.00050 0.46984 85. RY*( 2) H 12 0.00006 2.17031 86. RY*( 3) H 12 0.00005 2.15984 87. RY*( 4) H 12 0.00000 2.77213 88. RY*( 1) C 13 0.00304 0.69107 89. RY*( 2) C 13 0.00304 0.69107 90. RY*( 3) C 13 0.00145 0.91444 91. RY*( 4) C 13 0.00027 0.83235 92. RY*( 5) C 13 0.00001 2.16129 93. RY*( 6) C 13 0.00001 2.16119 94. RY*( 7) C 13 0.00001 2.15991 95. RY*( 8) C 13 0.00001 1.83153 96. RY*( 9) C 13 0.00001 1.83152 97. RY*( 10) C 13 0.00000 3.88480 98. RY*( 1) H 14 0.00050 0.46984 99. RY*( 2) H 14 0.00006 2.17031 100. RY*( 3) H 14 0.00005 2.15984 101. RY*( 4) H 14 0.00000 2.77213 102. RY*( 1) H 15 0.00050 0.46984 103. RY*( 2) H 15 0.00006 2.17031 104. RY*( 3) H 15 0.00005 2.15984 105. RY*( 4) H 15 0.00000 2.77213 106. RY*( 1) H 16 0.00050 0.46984 107. RY*( 2) H 16 0.00006 2.17031 108. RY*( 3) H 16 0.00005 2.15984 109. RY*( 4) H 16 0.00000 2.77213 110. RY*( 1) N 17 0.00070 1.71280 111. RY*( 2) N 17 0.00070 1.71280 112. RY*( 3) N 17 0.00062 1.57253 113. RY*( 4) N 17 0.00058 2.12436 114. RY*( 5) N 17 0.00058 2.12436 115. RY*( 6) N 17 0.00058 2.12436 116. RY*( 7) N 17 0.00022 0.78998 117. RY*( 8) N 17 0.00022 0.78998 118. RY*( 9) N 17 0.00022 0.78998 119. RY*( 10) N 17 0.00000 3.84418 120. BD*( 1) C 1 - H 2 0.00459 0.27783 121. BD*( 1) C 1 - H 3 0.00459 0.27783 122. BD*( 1) C 1 - H 4 0.00459 0.27783 123. BD*( 1) C 1 - N 17 0.01803 0.06157 124. BD*( 1) C 5 - H 6 0.00459 0.27783 125. BD*( 1) C 5 - H 7 0.00459 0.27783 126. BD*( 1) C 5 - H 8 0.00459 0.27783 127. BD*( 1) C 5 - N 17 0.01803 0.06157 128. BD*( 1) C 9 - H 10 0.00459 0.27783 129. BD*( 1) C 9 - H 11 0.00459 0.27783 130. BD*( 1) C 9 - H 12 0.00459 0.27783 131. BD*( 1) C 9 - N 17 0.01803 0.06157 132. BD*( 1) C 13 - H 14 0.00459 0.27783 133. BD*( 1) C 13 - H 15 0.00459 0.27783 134. BD*( 1) C 13 - H 16 0.00459 0.27783 135. BD*( 1) C 13 - N 17 0.01803 0.06157 ------------------------------- Total Lewis 41.82960 ( 99.5943%) Valence non-Lewis 0.12717 ( 0.3028%) Rydberg non-Lewis 0.04323 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0008 -0.0007 -0.0004 21.3549 21.3549 21.3549 Low frequencies --- 188.2284 292.4280 292.4280 Diagonal vibrational polarizability: 1.3978905 1.3978905 1.3978905 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 -- 188.2284 292.4273 292.4273 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0210 0.0521 0.0521 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.00 2 1 -0.20 0.20 0.00 -0.01 0.01 0.04 -0.30 0.30 0.00 3 1 0.00 -0.20 0.20 -0.02 -0.03 0.03 -0.02 -0.28 0.28 4 1 0.20 0.00 -0.20 -0.01 -0.02 0.02 0.28 0.02 -0.28 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 6 1 -0.20 0.00 -0.20 -0.01 -0.02 -0.01 0.28 0.02 0.28 7 1 0.20 -0.20 0.00 -0.01 0.01 -0.04 -0.30 0.30 0.00 8 1 0.00 0.20 0.20 -0.02 -0.03 -0.03 -0.02 -0.28 -0.28 9 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.02 10 1 0.00 0.20 -0.20 0.02 -0.28 0.28 0.02 -0.01 0.01 11 1 0.20 0.00 0.20 -0.28 0.02 -0.28 0.03 -0.02 0.03 12 1 -0.20 -0.20 0.00 0.30 0.30 0.00 -0.01 -0.01 0.04 13 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 -0.02 14 1 0.20 0.20 0.00 0.30 0.30 0.00 -0.01 -0.01 -0.04 15 1 0.00 -0.20 -0.20 0.02 -0.28 -0.28 0.02 -0.01 -0.02 16 1 -0.20 0.00 0.20 -0.28 0.02 0.28 0.03 -0.02 -0.03 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 -- 292.4273 361.8804 361.8804 Red. masses -- 1.0331 2.3477 2.3477 Frc consts -- 0.0521 0.1811 0.1811 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.12 0.12 0.00 -0.07 -0.07 0.14 2 1 0.18 -0.18 0.00 -0.17 0.17 0.00 0.01 0.01 0.30 3 1 -0.03 0.22 -0.21 -0.26 0.08 -0.09 -0.15 -0.15 0.14 4 1 -0.22 0.03 0.21 -0.08 0.26 0.09 -0.15 -0.15 0.14 5 6 0.02 -0.02 0.00 0.12 -0.12 0.00 0.07 0.07 0.14 6 1 0.21 -0.03 0.21 0.08 -0.26 0.09 0.15 0.15 0.14 7 1 -0.18 0.18 0.00 0.17 -0.17 0.00 -0.01 -0.01 0.30 8 1 0.03 -0.21 -0.21 0.26 -0.08 -0.09 0.15 0.15 0.14 9 6 0.02 0.02 0.00 -0.12 -0.12 0.00 -0.07 0.07 -0.14 10 1 0.03 0.22 -0.21 -0.26 -0.08 0.09 -0.15 0.15 -0.14 11 1 0.22 0.03 0.21 -0.08 -0.26 -0.09 -0.15 0.15 -0.14 12 1 -0.18 -0.18 0.00 -0.17 -0.17 0.00 0.01 -0.01 -0.30 13 6 -0.02 -0.02 0.00 0.12 0.12 0.00 0.07 -0.07 -0.14 14 1 0.18 0.18 0.00 0.17 0.17 0.00 -0.01 0.01 -0.30 15 1 -0.03 -0.21 -0.21 0.26 0.08 0.09 0.15 -0.15 -0.14 16 1 -0.21 -0.03 0.21 0.08 0.26 -0.09 0.15 -0.15 -0.14 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 -- 456.2835 456.2835 456.2835 Red. masses -- 2.3668 2.3668 2.3668 Frc consts -- 0.2903 0.2903 0.2903 IR Inten -- 0.2506 0.2506 0.2506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 -0.15 0.09 -0.09 0.00 -0.11 -0.11 0.02 2 1 -0.13 -0.13 -0.28 0.17 -0.17 0.00 -0.01 -0.01 0.23 3 1 0.01 0.01 -0.15 0.30 -0.03 0.14 -0.20 -0.21 0.03 4 1 0.01 0.01 -0.15 0.03 -0.30 -0.14 -0.21 -0.20 0.03 5 6 -0.06 -0.06 0.16 0.09 -0.09 0.00 0.11 0.11 0.02 6 1 0.02 0.02 0.15 0.03 -0.30 0.14 0.21 0.20 0.03 7 1 -0.13 -0.13 0.29 0.17 -0.17 0.00 0.01 0.01 0.22 8 1 0.02 0.02 0.15 0.30 -0.03 -0.14 0.20 0.21 0.03 9 6 0.09 0.09 0.00 -0.06 0.06 0.15 0.11 -0.11 0.02 10 1 0.30 0.02 -0.14 0.02 -0.02 0.15 0.20 -0.21 0.03 11 1 0.03 0.30 0.14 0.02 -0.02 0.15 0.21 -0.20 0.03 12 1 0.17 0.17 0.00 -0.13 0.13 0.28 0.00 -0.01 0.22 13 6 0.09 0.09 0.00 -0.06 0.06 -0.15 -0.11 0.11 0.02 14 1 0.17 0.17 0.00 -0.13 0.13 -0.28 -0.01 0.00 0.22 15 1 0.30 0.03 0.14 0.02 -0.01 -0.15 -0.20 0.21 0.03 16 1 0.02 0.30 -0.14 0.01 -0.02 -0.15 -0.21 0.20 0.03 17 7 -0.11 -0.11 0.00 -0.11 0.11 0.00 0.00 0.00 -0.15 10 11 12 A1 T2 T2 Frequencies -- 735.9844 940.8687 940.8687 Red. masses -- 4.0033 2.6863 2.6863 Frc consts -- 1.2776 1.4011 1.4011 IR Inten -- 0.0000 21.7763 21.7763 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 0.07 0.07 0.00 0.12 0.12 0.15 2 1 0.15 0.15 0.14 0.23 0.23 0.30 0.03 0.03 -0.03 3 1 0.14 0.15 0.15 -0.12 -0.14 0.01 0.11 0.15 0.11 4 1 0.15 0.14 0.15 -0.14 -0.12 0.01 0.15 0.11 0.11 5 6 -0.15 -0.15 0.15 -0.12 -0.12 0.08 0.07 0.07 -0.12 6 1 -0.15 -0.14 0.15 0.03 0.04 0.06 0.20 0.16 -0.09 7 1 -0.15 -0.15 0.14 -0.21 -0.21 0.24 -0.10 -0.10 0.19 8 1 -0.14 -0.15 0.15 0.04 0.03 0.06 0.16 0.20 -0.09 9 6 0.15 -0.15 -0.15 -0.08 0.11 0.04 -0.07 -0.01 0.01 10 1 0.14 -0.15 -0.15 0.01 -0.04 0.10 0.27 -0.16 -0.20 11 1 0.15 -0.14 -0.15 0.12 -0.15 -0.03 -0.11 0.22 0.22 12 1 0.15 -0.15 -0.14 -0.24 0.19 0.27 0.02 0.15 0.08 13 6 -0.15 0.15 -0.15 0.11 -0.08 0.04 -0.01 -0.07 0.01 14 1 -0.15 0.15 -0.14 0.19 -0.24 0.27 0.15 0.02 0.08 15 1 -0.14 0.15 -0.15 -0.15 0.12 -0.03 0.22 -0.11 0.22 16 1 -0.15 0.14 -0.15 -0.04 0.01 0.10 -0.15 0.27 -0.20 17 7 0.00 0.00 0.00 0.05 0.05 -0.23 -0.16 -0.16 -0.07 13 14 15 T2 T1 T1 Frequencies -- 940.8687 1077.8112 1077.8112 Red. masses -- 2.6863 1.1941 1.1941 Frc consts -- 1.4011 0.8173 0.8173 IR Inten -- 21.7763 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 0.05 0.00 -0.05 0.00 -0.05 0.04 2 1 -0.09 0.09 0.00 0.12 0.22 0.24 -0.21 -0.10 -0.21 3 1 -0.26 -0.14 -0.22 -0.23 -0.22 -0.10 -0.01 0.10 -0.11 4 1 0.14 0.26 0.22 -0.12 -0.01 0.10 0.21 0.23 0.12 5 6 0.04 -0.04 0.00 0.05 0.00 0.05 0.00 -0.05 -0.04 6 1 0.14 0.26 -0.22 -0.12 -0.01 -0.10 0.21 0.23 -0.12 7 1 -0.09 0.09 0.00 0.12 0.22 -0.24 -0.21 -0.10 0.21 8 1 -0.26 -0.14 0.22 -0.23 -0.22 0.10 -0.01 0.10 0.11 9 6 -0.10 0.10 0.14 -0.05 0.00 -0.04 0.00 0.05 -0.05 10 1 -0.14 0.19 0.10 0.23 -0.21 -0.12 0.01 -0.12 0.10 11 1 -0.19 0.14 0.10 0.10 0.01 0.11 0.22 -0.23 -0.10 12 1 0.04 -0.04 -0.12 -0.10 0.21 0.21 -0.22 0.12 0.24 13 6 -0.10 0.10 -0.14 -0.05 0.00 0.04 0.00 0.05 0.05 14 1 0.04 -0.04 0.12 -0.10 0.21 -0.21 -0.22 0.12 -0.24 15 1 -0.14 0.19 -0.10 0.23 -0.21 0.12 0.01 -0.12 -0.10 16 1 -0.19 0.14 -0.10 0.10 0.01 -0.11 0.22 -0.23 0.10 17 7 0.17 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1077.8112 1184.5224 1184.5224 Red. masses -- 1.1941 1.3049 1.3049 Frc consts -- 0.8173 1.0788 1.0788 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.00 0.03 0.03 -0.07 0.06 -0.06 0.00 2 1 0.11 -0.11 0.00 0.20 0.20 0.25 -0.11 0.11 0.00 3 1 0.23 0.11 0.22 -0.12 -0.19 0.00 -0.21 -0.11 -0.23 4 1 -0.11 -0.23 -0.22 -0.19 -0.12 0.00 0.11 0.21 0.23 5 6 0.05 -0.05 0.00 -0.03 -0.03 -0.07 -0.06 0.06 0.00 6 1 0.11 0.23 -0.22 0.19 0.12 0.00 -0.11 -0.21 0.23 7 1 -0.11 0.11 0.00 -0.20 -0.20 0.25 0.11 -0.11 0.00 8 1 -0.23 -0.11 0.22 0.12 0.19 0.00 0.21 0.11 -0.23 9 6 0.05 0.05 0.00 0.03 -0.03 0.07 0.06 0.06 0.00 10 1 -0.23 0.11 0.22 -0.12 0.19 0.00 -0.21 0.11 0.23 11 1 0.11 -0.23 -0.22 -0.19 0.12 0.00 0.11 -0.21 -0.23 12 1 -0.11 -0.11 0.00 0.20 -0.20 -0.25 -0.11 -0.11 0.00 13 6 -0.05 -0.05 0.00 -0.03 0.03 0.07 -0.06 -0.06 0.00 14 1 0.11 0.11 0.00 -0.20 0.20 -0.25 0.11 0.11 0.00 15 1 0.23 -0.11 0.22 0.12 -0.19 0.00 0.21 -0.11 0.23 16 1 -0.11 0.23 -0.22 0.19 -0.12 0.00 -0.11 0.21 -0.23 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 -- 1305.7038 1305.7038 1305.7038 Red. masses -- 2.0684 2.0684 2.0684 Frc consts -- 2.0777 2.0777 2.0777 IR Inten -- 1.0804 1.0804 1.0804 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 0.00 -0.03 -0.03 0.10 0.05 0.05 0.01 2 1 -0.21 0.21 0.00 -0.20 -0.20 -0.24 0.06 0.06 0.03 3 1 -0.20 -0.08 -0.28 0.09 0.26 -0.07 -0.09 -0.10 0.02 4 1 0.08 0.20 0.28 0.26 0.09 -0.07 -0.10 -0.09 0.02 5 6 0.08 -0.08 0.00 0.00 0.00 0.09 0.06 0.06 0.04 6 1 0.08 0.20 -0.28 -0.17 -0.03 -0.05 -0.22 -0.12 -0.05 7 1 -0.21 0.21 0.00 0.14 0.14 -0.19 0.16 0.16 -0.15 8 1 -0.20 -0.08 0.28 -0.03 -0.17 -0.05 -0.12 -0.22 -0.05 9 6 0.06 -0.06 0.02 -0.01 -0.03 0.09 0.08 0.07 0.03 10 1 -0.11 0.17 -0.04 -0.01 0.20 -0.14 -0.21 0.13 0.25 11 1 -0.17 0.11 -0.04 -0.24 0.12 0.01 0.01 -0.18 -0.29 12 1 0.11 -0.11 -0.09 0.22 -0.11 -0.21 -0.15 -0.25 -0.06 13 6 0.06 -0.06 -0.02 -0.03 -0.01 0.09 0.07 0.08 0.03 14 1 0.11 -0.11 0.09 -0.11 0.22 -0.21 -0.25 -0.15 -0.06 15 1 -0.11 0.17 0.04 0.12 -0.24 0.01 -0.18 0.01 -0.29 16 1 -0.17 0.11 0.04 0.20 -0.01 -0.14 0.13 -0.21 0.25 17 7 -0.16 0.16 0.00 0.04 0.04 -0.21 -0.15 -0.15 -0.06 22 23 24 T2 T2 T2 Frequencies -- 1455.5729 1455.5729 1455.5729 Red. masses -- 1.1442 1.1442 1.1442 Frc consts -- 1.4283 1.4283 1.4283 IR Inten -- 5.4601 5.4601 5.4601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 0.00 0.00 0.00 -0.03 -0.03 -0.02 2 1 0.17 0.17 0.36 -0.02 0.02 0.00 0.10 0.10 0.21 3 1 0.35 0.15 0.17 -0.01 0.00 -0.02 0.22 0.12 0.09 4 1 0.15 0.35 0.17 0.00 0.01 0.02 0.12 0.22 0.09 5 6 -0.04 -0.04 0.04 0.00 0.00 0.00 0.03 0.03 -0.03 6 1 0.14 0.32 -0.16 0.00 0.01 -0.02 -0.14 -0.26 0.11 7 1 0.16 0.16 -0.33 -0.02 0.02 0.00 -0.11 -0.11 0.25 8 1 0.32 0.14 -0.16 -0.01 0.00 0.02 -0.26 -0.14 0.11 9 6 0.01 0.00 0.00 -0.04 0.04 0.05 0.03 -0.03 -0.03 10 1 -0.02 0.01 0.02 0.33 -0.15 -0.17 -0.24 0.13 0.10 11 1 -0.01 0.01 -0.01 0.15 -0.33 -0.17 -0.13 0.24 0.10 12 1 -0.03 -0.01 0.01 0.16 -0.16 -0.34 -0.10 0.11 0.23 13 6 0.00 0.01 0.00 -0.04 0.04 -0.05 -0.03 0.03 -0.03 14 1 -0.01 -0.03 0.01 0.16 -0.16 0.34 0.11 -0.10 0.23 15 1 0.00 -0.01 -0.01 0.33 -0.15 0.17 0.24 -0.13 0.10 16 1 0.00 -0.02 0.02 0.15 -0.33 0.17 0.13 -0.24 0.10 17 7 -0.03 -0.03 0.00 -0.03 0.03 0.00 0.00 0.00 -0.04 25 26 27 T1 T1 T1 Frequencies -- 1487.4739 1487.4739 1487.4739 Red. masses -- 1.0437 1.0437 1.0437 Frc consts -- 1.3605 1.3605 1.3605 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.02 0.00 0.02 0.00 0.02 -0.02 2 1 0.25 -0.25 0.00 0.20 -0.09 0.13 0.05 -0.18 -0.15 3 1 -0.14 -0.18 0.07 -0.15 0.04 -0.16 0.01 -0.26 0.27 4 1 0.18 0.14 -0.07 0.25 0.01 -0.24 -0.09 0.14 0.21 5 6 0.02 -0.02 0.00 -0.02 0.00 -0.02 0.00 0.02 0.02 6 1 -0.19 -0.15 -0.07 0.24 0.01 0.24 -0.09 0.14 -0.21 7 1 -0.26 0.26 0.00 0.19 -0.08 -0.13 0.05 -0.18 0.15 8 1 0.15 0.19 0.07 -0.14 0.05 0.17 0.01 -0.26 -0.27 9 6 0.02 0.02 0.00 0.02 0.00 0.02 0.00 -0.02 0.02 10 1 0.14 -0.19 0.07 0.15 0.09 -0.21 -0.01 0.25 -0.24 11 1 -0.18 0.15 -0.06 -0.26 -0.01 -0.27 -0.05 -0.14 -0.17 12 1 -0.25 -0.26 0.00 -0.18 -0.06 0.15 0.08 0.19 0.13 13 6 -0.02 -0.02 0.00 0.02 0.00 -0.02 0.00 -0.02 -0.02 14 1 0.26 0.25 0.00 -0.18 -0.05 -0.15 0.09 0.19 -0.13 15 1 -0.15 0.18 0.06 0.14 0.09 0.21 -0.01 0.25 0.24 16 1 0.19 -0.14 -0.07 -0.26 -0.01 0.27 -0.04 -0.14 0.16 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 -- 1502.2017 1502.2017 1511.8650 Red. masses -- 1.0342 1.0342 1.1772 Frc consts -- 1.3750 1.3750 1.5853 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.01 -0.01 0.02 0.04 0.04 0.04 2 1 -0.25 0.25 0.00 0.08 0.08 0.17 -0.11 -0.11 -0.24 3 1 0.15 0.19 -0.06 -0.09 0.18 -0.26 -0.24 -0.11 -0.11 4 1 -0.19 -0.15 0.06 0.18 -0.09 -0.26 -0.11 -0.24 -0.11 5 6 -0.02 0.02 0.00 0.01 0.01 0.02 -0.04 -0.04 0.04 6 1 0.19 0.15 0.06 -0.18 0.09 -0.26 0.11 0.24 -0.11 7 1 0.25 -0.25 0.00 -0.08 -0.08 0.17 0.11 0.11 -0.24 8 1 -0.15 -0.19 -0.06 0.09 -0.18 -0.26 0.24 0.11 -0.11 9 6 0.02 0.02 0.00 -0.01 0.01 -0.02 0.04 -0.04 -0.04 10 1 0.15 -0.19 0.06 -0.09 -0.18 0.26 -0.24 0.11 0.11 11 1 -0.19 0.15 -0.06 0.18 0.09 0.26 -0.11 0.24 0.11 12 1 -0.25 -0.25 0.00 0.08 -0.08 -0.17 -0.11 0.11 0.24 13 6 -0.02 -0.02 0.00 0.01 -0.01 -0.02 -0.04 0.04 -0.04 14 1 0.25 0.25 0.00 -0.08 0.08 -0.17 0.11 -0.11 0.24 15 1 -0.15 0.19 0.06 0.09 0.18 0.26 0.24 -0.11 0.11 16 1 0.19 -0.15 -0.06 -0.18 -0.09 0.26 0.11 -0.24 0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1532.3528 1532.3528 1532.3528 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4638 1.4638 1.4638 IR Inten -- 53.3980 53.3980 53.3980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.01 0.01 -0.01 0.00 0.00 0.01 2 1 0.29 -0.29 0.00 -0.09 -0.09 -0.19 0.06 0.06 0.12 3 1 -0.20 -0.24 0.05 0.10 -0.17 0.27 -0.05 0.11 -0.15 4 1 0.24 0.20 -0.06 -0.17 0.10 0.27 0.11 -0.05 -0.15 5 6 -0.02 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.02 6 1 0.24 0.20 0.05 0.15 -0.09 0.24 0.13 -0.07 0.19 7 1 0.29 -0.29 0.00 0.08 0.08 -0.17 0.07 0.07 -0.15 8 1 -0.20 -0.24 -0.06 -0.09 0.15 0.24 -0.07 0.13 0.19 9 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.02 -0.02 0.00 10 1 -0.06 -0.12 0.17 -0.08 -0.18 0.26 -0.21 0.23 -0.03 11 1 0.12 0.06 0.17 0.14 0.11 0.25 0.25 -0.19 0.07 12 1 0.07 -0.07 -0.14 0.06 -0.11 -0.19 0.30 0.29 -0.01 13 6 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.02 -0.02 0.00 14 1 0.07 -0.07 0.14 -0.11 0.06 -0.18 0.29 0.30 -0.01 15 1 -0.06 -0.12 -0.18 0.11 0.14 0.25 -0.19 0.25 0.07 16 1 0.12 0.06 -0.18 -0.18 -0.08 0.26 0.23 -0.21 -0.03 17 7 -0.04 0.04 0.00 0.00 0.00 -0.05 -0.04 -0.04 0.00 34 35 36 T2 T2 T2 Frequencies -- 3087.5392 3087.5392 3087.5392 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7867 5.7867 5.7867 IR Inten -- 1.0647 1.0647 1.0647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.02 0.02 0.01 0.01 0.01 2 1 0.00 0.00 0.00 -0.23 -0.23 0.24 -0.17 -0.17 0.18 3 1 0.00 0.00 0.00 0.24 -0.23 -0.23 0.17 -0.16 -0.16 4 1 0.00 0.00 0.00 -0.23 0.24 -0.23 -0.16 0.17 -0.16 5 6 0.00 0.00 0.00 0.02 0.02 -0.02 -0.01 -0.01 0.01 6 1 0.01 -0.01 -0.01 -0.23 0.25 0.23 0.16 -0.17 -0.16 7 1 0.01 0.01 0.01 -0.23 -0.23 -0.24 0.16 0.16 0.17 8 1 0.00 0.00 0.00 0.25 -0.23 0.23 -0.17 0.16 -0.16 9 6 0.02 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 10 1 0.24 0.23 0.23 0.01 0.01 0.01 -0.17 -0.16 -0.16 11 1 -0.23 -0.24 0.23 0.00 0.00 0.00 0.16 0.17 -0.16 12 1 -0.23 0.23 -0.24 -0.01 0.01 -0.01 0.17 -0.17 0.18 13 6 0.02 -0.02 0.02 0.00 0.00 0.00 0.01 -0.01 0.01 14 1 -0.23 0.23 0.24 0.00 0.00 0.00 -0.16 0.16 0.17 15 1 0.25 0.23 -0.23 0.00 0.01 0.00 0.17 0.16 -0.16 16 1 -0.23 -0.25 -0.23 0.00 0.00 0.00 -0.16 -0.17 -0.16 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 -- 3095.8295 3188.7638 3188.7638 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8303 6.6425 6.6425 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 0.02 -0.02 0.00 -0.03 -0.02 0.05 2 1 0.16 0.16 -0.17 0.02 0.02 -0.02 0.28 0.28 -0.30 3 1 -0.17 0.16 0.16 -0.13 0.12 0.12 0.16 -0.15 -0.14 4 1 0.16 -0.17 0.16 -0.14 0.15 -0.14 -0.14 0.14 -0.13 5 6 0.01 0.01 -0.01 0.02 -0.03 0.00 -0.03 -0.02 -0.05 6 1 -0.16 0.17 0.16 -0.16 0.17 0.16 -0.14 0.14 0.12 7 1 -0.16 -0.16 -0.17 0.02 0.02 0.02 0.28 0.28 0.30 8 1 0.17 -0.16 0.16 -0.15 0.14 -0.15 0.16 -0.16 0.15 9 6 -0.01 0.01 0.01 -0.02 0.03 -0.05 0.03 0.02 0.00 10 1 -0.17 -0.16 -0.16 0.13 0.13 0.11 -0.16 -0.15 -0.15 11 1 0.16 0.17 -0.16 -0.17 -0.17 0.16 -0.13 -0.14 0.13 12 1 0.16 -0.16 0.17 0.28 -0.28 0.29 -0.02 0.02 -0.02 13 6 0.01 -0.01 0.01 -0.02 0.02 0.05 0.03 0.02 0.00 14 1 -0.16 0.16 0.17 0.28 -0.28 -0.29 -0.02 0.02 0.02 15 1 0.17 0.16 -0.16 0.15 0.15 -0.14 -0.16 -0.15 0.15 16 1 -0.16 -0.17 -0.16 -0.14 -0.15 -0.13 -0.13 -0.14 -0.14 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 -- 3188.7638 3189.6566 3189.6566 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6425 6.6542 6.6542 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 0.03 -0.03 0.00 0.02 0.02 -0.04 2 1 0.00 0.01 0.00 0.01 -0.01 0.00 -0.23 -0.23 0.24 3 1 0.22 -0.21 -0.21 -0.21 0.20 0.20 -0.12 0.12 0.11 4 1 0.20 -0.22 0.21 -0.20 0.21 -0.20 0.12 -0.12 0.11 5 6 0.03 -0.03 0.00 -0.03 0.03 0.00 -0.02 -0.02 -0.04 6 1 -0.19 0.20 0.19 0.20 -0.21 -0.20 -0.12 0.12 0.11 7 1 0.01 0.00 0.00 -0.01 0.01 0.00 0.23 0.23 0.24 8 1 -0.20 0.19 -0.19 0.21 -0.20 0.20 0.12 -0.12 0.11 9 6 0.04 0.03 0.00 0.03 0.03 0.00 0.02 -0.02 0.04 10 1 -0.22 -0.21 -0.21 -0.21 -0.20 -0.20 -0.12 -0.12 -0.11 11 1 -0.19 -0.20 0.19 -0.20 -0.21 0.20 0.12 0.12 -0.11 12 1 -0.01 0.02 -0.02 0.01 0.01 0.00 -0.23 0.23 -0.24 13 6 -0.03 -0.04 0.00 -0.03 -0.03 0.00 -0.02 0.02 0.04 14 1 -0.02 0.01 0.02 -0.01 -0.01 0.00 0.23 -0.23 -0.24 15 1 0.20 0.19 -0.19 0.21 0.20 -0.20 0.12 0.12 -0.11 16 1 0.21 0.22 0.21 0.20 0.21 0.20 -0.12 -0.12 -0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3194.5257 3194.5257 3194.5257 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6666 6.6666 6.6666 IR Inten -- 0.7937 0.7937 0.7937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.01 -0.03 0.01 0.02 -0.02 -0.02 0.04 2 1 -0.09 -0.08 0.08 0.14 0.15 -0.15 0.23 0.23 -0.24 3 1 0.18 -0.17 -0.18 0.20 -0.19 -0.19 0.12 -0.12 -0.11 4 1 0.25 -0.26 0.25 0.05 -0.06 0.06 -0.13 0.13 -0.12 5 6 -0.03 0.04 0.01 -0.03 0.01 -0.02 0.02 0.02 0.04 6 1 0.25 -0.26 -0.25 0.05 -0.05 -0.06 0.12 -0.12 -0.11 7 1 -0.09 -0.08 -0.09 0.14 0.15 0.15 -0.23 -0.23 -0.24 8 1 0.18 -0.17 0.18 0.20 -0.19 0.19 -0.12 0.12 -0.12 9 6 0.01 0.03 -0.02 -0.04 -0.03 -0.01 0.02 -0.02 0.04 10 1 -0.06 -0.05 -0.06 0.26 0.25 0.25 -0.12 -0.12 -0.11 11 1 -0.19 -0.20 0.19 0.17 0.18 -0.18 0.13 0.13 -0.12 12 1 0.15 -0.14 0.15 0.08 -0.09 0.09 -0.23 0.23 -0.24 13 6 0.01 0.03 0.02 -0.04 -0.03 0.01 -0.02 0.02 0.04 14 1 0.15 -0.15 -0.15 0.08 -0.09 -0.08 0.23 -0.23 -0.24 15 1 -0.05 -0.05 0.06 0.26 0.25 -0.25 0.12 0.13 -0.12 16 1 -0.19 -0.20 -0.19 0.17 0.18 0.18 -0.12 -0.12 -0.11 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 -- 390.84651 390.84651 390.84651 X 0.60604 0.79543 0.00000 Y 0.79543 -0.60604 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22161 0.22161 0.22161 Rotational constants (GHZ): 4.61752 4.61752 4.61752 Zero-point vibrational energy 431052.8 (Joules/Mol) 103.02409 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 270.82 420.74 420.74 420.74 520.66 (Kelvin) 520.66 656.49 656.49 656.49 1058.92 1353.70 1353.70 1353.70 1550.73 1550.73 1550.73 1704.26 1704.26 1878.61 1878.61 1878.61 2094.24 2094.24 2094.24 2140.14 2140.14 2140.14 2161.33 2161.33 2175.23 2204.71 2204.71 2204.71 4442.27 4442.27 4442.27 4454.20 4587.91 4587.91 4587.91 4589.20 4589.20 4596.20 4596.20 4596.20 Zero-point correction= 0.164179 (Hartree/Particle) Thermal correction to Energy= 0.170801 Thermal correction to Enthalpy= 0.171745 Thermal correction to Gibbs Free Energy= 0.137629 Sum of electronic and zero-point Energies= -214.017105 Sum of electronic and thermal Energies= -214.010483 Sum of electronic and thermal Enthalpies= -214.009539 Sum of electronic and thermal Free Energies= -214.043655 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.179 24.810 71.804 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.402 18.848 12.324 Vibration 1 0.633 1.856 2.245 Vibration 2 0.688 1.688 1.460 Vibration 3 0.688 1.688 1.460 Vibration 4 0.688 1.688 1.460 Vibration 5 0.736 1.551 1.114 Vibration 6 0.736 1.551 1.114 Vibration 7 0.815 1.347 0.777 Vibration 8 0.815 1.347 0.777 Vibration 9 0.815 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.495702D-63 -63.304779 -145.764641 Total V=0 0.163046D+13 12.212311 28.119885 Vib (Bot) 0.271263D-74 -74.566610 -171.695964 Vib (Bot) 1 0.106397D+01 0.026928 0.062004 Vib (Bot) 2 0.653083D+00 -0.185031 -0.426050 Vib (Bot) 3 0.653083D+00 -0.185031 -0.426050 Vib (Bot) 4 0.653083D+00 -0.185031 -0.426050 Vib (Bot) 5 0.505860D+00 -0.295970 -0.681495 Vib (Bot) 6 0.505860D+00 -0.295970 -0.681495 Vib (Bot) 7 0.373912D+00 -0.427231 -0.983735 Vib (Bot) 8 0.373912D+00 -0.427231 -0.983735 Vib (Bot) 9 0.373912D+00 -0.427231 -0.983735 Vib (V=0) 0.892237D+01 0.950480 2.188562 Vib (V=0) 1 0.167560D+01 0.224169 0.516169 Vib (V=0) 2 0.132251D+01 0.121398 0.279529 Vib (V=0) 3 0.132251D+01 0.121398 0.279529 Vib (V=0) 4 0.132251D+01 0.121398 0.279529 Vib (V=0) 5 0.121126D+01 0.083238 0.191663 Vib (V=0) 6 0.121126D+01 0.083238 0.191663 Vib (V=0) 7 0.112435D+01 0.050901 0.117203 Vib (V=0) 8 0.112435D+01 0.050901 0.117203 Vib (V=0) 9 0.112435D+01 0.050901 0.117203 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728911D+04 3.862675 8.894137 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025109 0.000025109 0.000025109 2 1 -0.000005183 -0.000005183 -0.000014856 3 1 -0.000014856 -0.000005183 -0.000005183 4 1 -0.000005183 -0.000014856 -0.000005183 5 6 -0.000025109 -0.000025109 0.000025109 6 1 0.000005183 0.000014856 -0.000005183 7 1 0.000005183 0.000005183 -0.000014856 8 1 0.000014856 0.000005183 -0.000005183 9 6 0.000025109 -0.000025109 -0.000025109 10 1 -0.000014856 0.000005183 0.000005183 11 1 -0.000005183 0.000014856 0.000005183 12 1 -0.000005183 0.000005183 0.000014856 13 6 -0.000025109 0.000025109 -0.000025109 14 1 0.000005183 -0.000005183 0.000014856 15 1 0.000014856 -0.000005183 0.000005183 16 1 0.000005183 -0.000014856 0.000005183 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025109 RMS 0.000014591 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 --- 0.00135 0.00346 0.00346 0.00346 0.01078 Eigenvalues --- 0.01078 0.01717 0.01717 0.01717 0.05296 Eigenvalues --- 0.06387 0.06387 0.06387 0.06875 0.06875 Eigenvalues --- 0.06875 0.07910 0.07910 0.10824 0.10824 Eigenvalues --- 0.10824 0.11215 0.11215 0.11215 0.13249 Eigenvalues --- 0.13249 0.19577 0.19577 0.19577 0.23928 Eigenvalues --- 0.42173 0.42173 0.42173 0.61851 0.67087 Eigenvalues --- 0.67087 0.67087 0.77907 0.77907 0.77907 Eigenvalues --- 0.90627 0.90627 0.90627 0.94099 0.94099 Angle between quadratic step and forces= 47.46 degrees. ClnCor: largest displacement from symmetrization is 4.47D-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 1.64681 0.00003 0.00000 0.00003 0.00003 1.64684 Y1 1.64681 0.00003 0.00000 0.00003 0.00003 1.64684 Z1 1.64681 0.00003 0.00000 0.00003 0.00003 1.64684 X2 2.82766 -0.00001 0.00000 -0.00006 -0.00006 2.82760 Y2 2.82766 -0.00001 0.00000 -0.00006 -0.00006 2.82760 Z2 0.44049 -0.00001 0.00000 -0.00016 -0.00016 0.44033 X3 0.44049 -0.00001 0.00000 -0.00016 -0.00016 0.44033 Y3 2.82766 -0.00001 0.00000 -0.00006 -0.00006 2.82760 Z3 2.82766 -0.00001 0.00000 -0.00006 -0.00006 2.82760 X4 2.82766 -0.00001 0.00000 -0.00006 -0.00006 2.82760 Y4 0.44049 -0.00001 0.00000 -0.00016 -0.00016 0.44033 Z4 2.82766 -0.00001 0.00000 -0.00006 -0.00006 2.82760 X5 -1.64681 -0.00003 0.00000 -0.00003 -0.00003 -1.64684 Y5 -1.64681 -0.00003 0.00000 -0.00003 -0.00003 -1.64684 Z5 1.64681 0.00003 0.00000 0.00003 0.00003 1.64684 X6 -2.82766 0.00001 0.00000 0.00006 0.00006 -2.82760 Y6 -0.44049 0.00001 0.00000 0.00016 0.00016 -0.44033 Z6 2.82766 -0.00001 0.00000 -0.00006 -0.00006 2.82760 X7 -2.82766 0.00001 0.00000 0.00006 0.00006 -2.82760 Y7 -2.82766 0.00001 0.00000 0.00006 0.00006 -2.82760 Z7 0.44049 -0.00001 0.00000 -0.00016 -0.00016 0.44033 X8 -0.44049 0.00001 0.00000 0.00016 0.00016 -0.44033 Y8 -2.82766 0.00001 0.00000 0.00006 0.00006 -2.82760 Z8 2.82766 -0.00001 0.00000 -0.00006 -0.00006 2.82760 X9 1.64681 0.00003 0.00000 0.00003 0.00003 1.64684 Y9 -1.64681 -0.00003 0.00000 -0.00003 -0.00003 -1.64684 Z9 -1.64681 -0.00003 0.00000 -0.00003 -0.00003 -1.64684 X10 0.44049 -0.00001 0.00000 -0.00016 -0.00016 0.44033 Y10 -2.82766 0.00001 0.00000 0.00006 0.00006 -2.82760 Z10 -2.82766 0.00001 0.00000 0.00006 0.00006 -2.82760 X11 2.82766 -0.00001 0.00000 -0.00006 -0.00006 2.82760 Y11 -0.44049 0.00001 0.00000 0.00016 0.00016 -0.44033 Z11 -2.82766 0.00001 0.00000 0.00006 0.00006 -2.82760 X12 2.82766 -0.00001 0.00000 -0.00006 -0.00006 2.82760 Y12 -2.82766 0.00001 0.00000 0.00006 0.00006 -2.82760 Z12 -0.44049 0.00001 0.00000 0.00016 0.00016 -0.44033 X13 -1.64681 -0.00003 0.00000 -0.00003 -0.00003 -1.64684 Y13 1.64681 0.00003 0.00000 0.00003 0.00003 1.64684 Z13 -1.64681 -0.00003 0.00000 -0.00003 -0.00003 -1.64684 X14 -2.82766 0.00001 0.00000 0.00006 0.00006 -2.82760 Y14 2.82766 -0.00001 0.00000 -0.00006 -0.00006 2.82760 Z14 -0.44049 0.00001 0.00000 0.00016 0.00016 -0.44033 X15 -0.44049 0.00001 0.00000 0.00016 0.00016 -0.44033 Y15 2.82766 -0.00001 0.00000 -0.00006 -0.00006 2.82760 Z15 -2.82766 0.00001 0.00000 0.00006 0.00006 -2.82760 X16 -2.82766 0.00001 0.00000 0.00006 0.00006 -2.82760 Y16 0.44049 -0.00001 0.00000 -0.00016 -0.00016 0.44033 Z16 -2.82766 0.00001 0.00000 0.00006 0.00006 -2.82760 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 0.000025 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000158 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-2.242294D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-013|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| DK2016|23-May-2019|0||# freq b3lyp/6-31g(d,p) pop=nbo geom=connectivit y integral=grid=ultrafine||[N(CH3)4]+ B3LYP/6-31G(d,p) optimisation fr equency||1,1|C,0.871454,0.871454,0.871454|H,1.496335,1.496335,0.233095 |H,0.233095,1.496335,1.496335|H,1.496335,0.233095,1.496335|C,-0.871454 ,-0.871454,0.871454|H,-1.496335,-0.233095,1.496335|H,-1.496335,-1.4963 35,0.233095|H,-0.233095,-1.496335,1.496335|C,0.871454,-0.871454,-0.871 454|H,0.233095,-1.496335,-1.496335|H,1.496335,-0.233095,-1.496335|H,1. 496335,-1.496335,-0.233095|C,-0.871454,0.871454,-0.871454|H,-1.496335, 1.496335,-0.233095|H,-0.233095,1.496335,-1.496335|H,-1.496335,0.233095 ,-1.496335|N,0.,0.,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-214.181 2842|RMSD=7.776e-010|RMSF=1.459e-005|ZeroPoint=0.1641793|Thermal=0.170 801|Dipole=0.,0.,0.|DipoleDeriv=0.1907994,0.1201159,0.1201159,0.120115 9,0.1907994,0.1201159,0.1201159,0.1201159,0.1907994,0.0723026,-0.03667 97,0.0057051,-0.0366797,0.0723026,0.0057051,0.0446023,0.0446023,0.0052 527,0.0052527,0.0446023,0.0446023,0.0057051,0.0723026,-0.0366797,0.005 7051,-0.0366797,0.0723026,0.0723026,0.0057051,-0.0366797,0.0446023,0.0 052527,0.0446023,-0.0366797,0.0057051,0.0723026,0.1907994,0.1201159,-0 .1201159,0.1201159,0.1907994,-0.1201159,-0.1201158,-0.1201158,0.190799 4,0.0723026,0.0057051,0.0366797,0.0446023,0.0052526,-0.0446023,0.03667 97,-0.0057051,0.0723026,0.0723026,-0.0366797,-0.0057051,-0.0366797,0.0 723026,-0.0057051,-0.0446023,-0.0446023,0.0052527,0.0052526,0.0446023, -0.0446023,0.0057051,0.0723026,0.0366797,-0.0057051,0.0366797,0.072302 6,0.1907994,-0.1201159,-0.1201159,-0.1201159,0.1907994,0.1201159,-0.12 01159,0.1201159,0.1907994,0.0052527,-0.0446023,-0.0446023,-0.0057051,0 .0723026,-0.0366797,-0.0057051,-0.0366797,0.0723026,0.0723026,-0.00570 51,0.0366797,-0.0446023,0.0052527,0.0446023,0.0366797,0.0057051,0.0723 026,0.0723026,0.0366797,-0.0057051,0.0366797,0.0723026,0.0057051,-0.04 46023,0.0446023,0.0052527,0.1907994,-0.1201159,0.1201159,-0.1201159,0. 1907994,-0.1201159,0.1201159,-0.1201159,0.1907994,0.0723026,0.0366797, 0.0057051,0.0366797,0.0723026,-0.0057051,0.0446023,-0.0446023,0.005252 7,0.0052527,-0.0446023,0.0446023,-0.0057051,0.0723026,0.0366797,0.0057 051,0.0366797,0.0723026,0.0723026,-0.0057051,-0.0366797,-0.0446023,0.0 052527,-0.0446023,-0.0366797,-0.0057051,0.0723026,-0.3626294,0.,0.,0., -0.3626294,0.,0.,0.,-0.3626294|Polar=47.6129239,0.,47.6129239,0.,0.,47 .6129238|PG=TD [O(N1),4C3(C1),6SGD(H2)]|NImag=0||0.56659399,-0.0725221 0,0.56659399,-0.07252210,-0.07252210,0.56659399,-0.13829066,-0.0875067 1,0.09200538,0.14839059,-0.08750671,-0.13829066,0.09200538,0.10079163, 0.14839059,0.10079343,0.10079343,-0.15576767,-0.09926043,-0.09926043,0 .16204920,-0.15576767,0.10079343,0.10079343,-0.00862387,0.01119771,0.0 0774583,0.16204920,0.09200538,-0.13829066,-0.08750671,-0.01074412,0.01 345326,0.01119771,-0.09926043,0.14839059,0.09200538,-0.08750671,-0.138 29066,0.00996617,-0.01074412,-0.00862387,-0.09926043,0.10079163,0.1483 9059,-0.13829066,0.09200538,-0.08750671,0.01345326,-0.01074412,0.01119 771,-0.00862387,0.00996617,-0.01074412,0.14839059,0.10079343,-0.155767 67,0.10079343,0.01119771,-0.00862387,0.00774583,0.00774583,-0.00862387 ,0.01119771,-0.09926043,0.16204920,-0.08750671,0.09200538,-0.13829066, -0.01074412,0.00996617,-0.00862387,0.01119771,-0.01074412,0.01345326,0 .10079163,-0.09926043,0.14839059,-0.01833199,-0.01949462,0.00866976,-0 .00138361,-0.00114142,-0.00202950,0.00125477,0.00174794,0.00089868,0.0 0034494,-0.00005685,0.00117804,0.56659399,-0.01949462,-0.01833199,0.00 866976,-0.00114142,-0.00138361,-0.00202950,-0.00005685,0.00034494,0.00 117804,0.00174794,0.00125477,0.00089868,-0.07252210,0.56659399,-0.0086 6976,-0.00866976,0.01496747,-0.00339031,-0.00339031,-0.00287403,-0.001 18457,-0.00094237,0.00025410,-0.00094237,-0.00118457,0.00025410,0.0725 2210,0.07252210,0.56659399,0.00034494,0.00174794,0.00094237,0.00022821 ,-0.00016441,-0.00030264,-0.00012922,-0.00093946,-0.00014133,-0.000218 88,0.00001698,0.00001031,-0.13829066,0.09200538,0.08750671,0.14839059, -0.00005685,0.00125477,0.00118457,0.00010953,0.00010876,0.00009116,-0. 00025991,-0.00012922,-0.00000121,0.00001698,-0.00017515,-0.00018552,0. 10079343,-0.15576767,-0.10079343,-0.09926043,0.16204920,-0.00117804,-0 .00089868,0.00025410,-0.00016504,0.00010487,-0.00004668,0.00000121,0.0 0014133,0.00058546,-0.00001031,0.00018552,0.00007834,0.08750671,-0.092 00538,-0.13829066,-0.10079163,0.09926043,0.14839059,-0.00138361,-0.001 14142,0.00339031,-0.00018925,-0.00085027,-0.00076695,0.00010876,-0.000 16441,-0.00010487,0.00022821,0.00010953,0.00016504,-0.13829066,-0.0875 0671,-0.09200538,0.01345326,0.01119771,0.01074412,0.14839059,-0.001141 42,-0.00138361,0.00339031,-0.00085027,-0.00018925,-0.00076695,0.000109 53,0.00022821,0.00016504,-0.00016441,0.00010876,-0.00010487,-0.0875067 1,-0.13829066,-0.09200538,-0.01074412,-0.00862387,-0.00996617,0.100791 63,0.14839059,0.00202950,0.00202950,-0.00287403,0.00076695,0.00076695, 0.00123493,-0.00009116,0.00030264,-0.00004668,0.00030264,-0.00009116,- 0.00004668,-0.10079343,-0.10079343,-0.15576767,-0.01119771,-0.00774583 ,-0.00862387,0.09926043,0.09926043,0.16204920,0.00125477,-0.00005685,0 .00118457,0.00010876,0.00010953,0.00009116,-0.00017515,0.00001698,-0.0 0018552,-0.00012922,-0.00025991,-0.00000121,-0.15576767,0.10079343,-0. 10079343,-0.00862387,0.00774583,-0.01119771,-0.00862387,0.01119771,-0. 00774583,0.16204920,0.00174794,0.00034494,0.00094237,-0.00016441,0.000 22821,-0.00030264,0.00001698,-0.00021888,0.00001031,-0.00093946,-0.000 12922,-0.00014133,0.09200538,-0.13829066,0.08750671,0.00996617,-0.0086 2387,0.01074412,-0.01074412,0.01345326,-0.01119771,-0.09926043,0.14839 059,-0.00089868,-0.00117804,0.00025410,0.00010487,-0.00016504,-0.00004 668,0.00018552,-0.00001031,0.00007834,0.00014133,0.00000121,0.00058546 ,-0.09200538,0.08750671,-0.13829066,0.01074412,-0.01119771,0.01345326, -0.00996617,0.01074412,-0.00862387,0.09926043,-0.10079163,0.14839059,0 .01496747,-0.00866976,-0.00866976,0.00025410,-0.00094237,-0.00118457,- 0.00287403,-0.00339031,-0.00339031,0.00025410,-0.00118457,-0.00094237, -0.01833199,0.00866976,0.01949462,-0.00138361,-0.00202950,0.00114143,0 .00034494,0.00117804,0.00005685,0.00125477,0.00089868,-0.00174794,0.56 659399,0.00866976,-0.01833199,-0.01949462,0.00117804,0.00034494,-0.000 05685,-0.00202950,-0.00138361,-0.00114143,0.00089868,0.00125477,0.0017 4794,-0.00866976,0.01496747,0.00866976,-0.00339031,-0.00287403,0.00339 031,-0.00094237,0.00025410,0.00118457,-0.00118457,0.00025410,0.0009423 7,0.07252210,0.56659399,0.00866976,-0.01949462,-0.01833199,0.00089868, 0.00174794,0.00125477,-0.00202950,-0.00114143,-0.00138361,0.00117804,- 0.00005685,0.00034494,0.01949462,-0.00866976,-0.01833199,0.00114143,0. 00202950,-0.00138361,-0.00174794,-0.00089868,0.00125477,0.00005685,-0. 00117804,0.00034494,0.07252210,-0.07252210,0.56659399,-0.00287403,0.00 202950,0.00202950,-0.00004668,0.00030264,-0.00009116,0.00123493,0.0007 6695,0.00076695,-0.00004668,-0.00009116,0.00030264,0.00125477,0.001184 57,0.00005685,0.00010876,0.00009116,-0.00010953,-0.00012922,-0.0000012 1,0.00025991,-0.00017515,-0.00018552,-0.00001698,-0.15576767,-0.100793 43,-0.10079343,0.16204920,0.00339031,-0.00138361,-0.00114143,0.0001650 4,0.00022821,0.00010953,-0.00076695,-0.00018925,-0.00085027,-0.0001048 7,0.00010876,-0.00016441,-0.00089868,0.00025410,0.00117804,0.00010487, -0.00004668,0.00016504,0.00014133,0.00058546,-0.00000121,0.00018552,0. 00007834,0.00001031,-0.09200538,-0.13829066,-0.08750671,0.09926043,0.1 4839059,0.00339031,-0.00114143,-0.00138361,-0.00010487,-0.00016441,0.0 0010876,-0.00076695,-0.00085027,-0.00018925,0.00016504,0.00010953,0.00 022821,-0.00174794,-0.00094237,0.00034494,0.00016441,0.00030264,0.0002 2821,0.00093946,0.00014133,-0.00012922,-0.00001698,-0.00001031,-0.0002 1888,-0.09200538,-0.08750671,-0.13829066,0.09926043,0.10079163,0.14839 059,0.00025410,-0.00089868,-0.00117804,0.00058546,0.00014133,0.0000012 1,-0.00004668,0.00010487,-0.00016504,0.00007834,0.00018552,-0.00001031 ,-0.00138361,0.00339031,0.00114143,-0.00018925,-0.00076695,0.00085027, 0.00022821,0.00016504,-0.00010953,0.00010876,-0.00010487,0.00016441,-0 .13829066,-0.09200538,0.08750671,-0.00862387,-0.00996617,0.01074412,0. 14839059,0.00118457,0.00125477,-0.00005685,-0.00000121,-0.00012922,-0. 00025991,0.00009116,0.00010876,0.00010953,-0.00018552,-0.00017515,0.00 001698,0.00202950,-0.00287403,-0.00202950,0.00076695,0.00123493,-0.000 76695,0.00030264,-0.00004668,0.00009116,-0.00009116,-0.00004668,-0.000 30264,-0.10079343,-0.15576767,0.10079343,-0.00774583,-0.00862387,0.011 19771,0.09926043,0.16204920,0.00094237,0.00174794,0.00034494,-0.000141 33,-0.00093946,-0.00012922,-0.00030264,-0.00016441,0.00022821,0.000010 31,0.00001698,-0.00021888,0.00114143,-0.00339031,-0.00138361,0.0008502 7,0.00076695,-0.00018925,0.00016441,0.00010487,0.00010876,-0.00010953, -0.00016504,0.00022821,0.08750671,0.09200538,-0.13829066,-0.01119771,- 0.01074412,0.01345326,-0.10079163,-0.09926043,0.14839059,0.00025410,-0 .00117804,-0.00089868,0.00007834,-0.00001031,0.00018552,-0.00004668,-0 .00016504,0.00010487,0.00058546,0.00000121,0.00014133,0.00034494,0.000 94237,-0.00174794,0.00022821,-0.00030264,0.00016441,-0.00021888,0.0000 1031,-0.00001698,-0.00012922,-0.00014133,0.00093946,-0.13829066,0.0875 0671,-0.09200538,-0.00862387,0.01074412,-0.00996617,0.01345326,-0.0111 9771,0.01074412,0.14839059,0.00094237,0.00034494,0.00174794,0.00001031 ,-0.00021888,0.00001698,-0.00030264,0.00022821,-0.00016441,-0.00014133 ,-0.00012922,-0.00093946,-0.00117804,0.00025410,0.00089868,-0.00016504 ,-0.00004668,-0.00010487,-0.00001031,0.00007834,-0.00018552,0.00000121 ,0.00058546,-0.00014133,0.08750671,-0.13829066,0.09200538,-0.01119771, 0.01345326,-0.01074412,0.01074412,-0.00862387,0.00996617,-0.10079163,0 .14839059,0.00118457,-0.00005685,0.00125477,-0.00018552,0.00001698,-0. 00017515,0.00009116,0.00010953,0.00010876,-0.00000121,-0.00025991,-0.0 0012922,0.00005685,-0.00118457,0.00125477,-0.00010953,-0.00009116,0.00 010876,-0.00001698,0.00018552,-0.00017515,0.00025991,0.00000121,-0.000 12922,-0.10079343,0.10079343,-0.15576767,-0.00774583,0.01119771,-0.008 62387,-0.01119771,0.00774583,-0.00862387,0.09926043,-0.09926043,0.1620 4920,-0.01833199,0.00866976,-0.01949462,0.00034494,0.00117804,-0.00005 685,0.00125477,0.00089868,0.00174794,-0.00138361,-0.00202950,-0.001141 43,0.01496747,-0.00866976,0.00866976,0.00025410,-0.00118457,0.00094237 ,0.00025410,-0.00094237,0.00118457,-0.00287403,-0.00339031,0.00339031, -0.01833199,0.01949462,-0.00866976,0.00125477,-0.00174794,-0.00089868, 0.00034494,0.00005685,-0.00117804,-0.00138361,0.00114142,0.00202950,0. 56659399,-0.00866976,0.01496747,-0.00866976,-0.00094237,0.00025410,-0. 00118457,-0.00118457,0.00025410,-0.00094237,-0.00339031,-0.00287403,-0 .00339031,0.00866976,-0.01833199,0.01949462,0.00089868,0.00125477,-0.0 0174794,0.00117804,0.00034494,0.00005685,-0.00202950,-0.00138361,0.001 14143,0.01949462,-0.01833199,0.00866976,0.00005685,0.00034494,0.001178 04,-0.00174794,0.00125477,0.00089868,0.00114142,-0.00138361,-0.0020295 0,0.07252210,0.56659399,-0.01949462,0.00866976,-0.01833199,0.00174794, 0.00089868,0.00125477,-0.00005685,0.00117804,0.00034494,-0.00114143,-0 .00202950,-0.00138361,-0.00866976,0.01949462,-0.01833199,-0.00117804,0 .00005685,0.00034494,-0.00089868,-0.00174794,0.00125477,0.00202950,0.0 0114143,-0.00138361,0.00866976,-0.00866976,0.01496747,0.00118457,-0.00 094237,0.00025410,0.00094237,-0.00118457,0.00025410,0.00339031,-0.0033 9031,-0.00287403,-0.07252210,0.07252210,0.56659399,0.00034494,0.000942 37,0.00174794,-0.00021888,0.00001031,0.00001698,-0.00012922,-0.0001413 3,-0.00093946,0.00022821,-0.00030264,-0.00016441,0.00025410,-0.0011780 4,0.00089868,0.00058546,0.00000121,-0.00014133,0.00007834,-0.00001031, -0.00018552,-0.00004668,-0.00016504,-0.00010487,-0.00138361,0.00114142 ,-0.00339031,0.00010876,0.00016441,0.00010487,0.00022821,-0.00010953,- 0.00016504,-0.00018925,0.00085027,0.00076695,-0.13829066,0.08750671,0. 09200538,0.14839059,-0.00117804,0.00025410,-0.00089868,-0.00001031,0.0 0007834,0.00018552,0.00000121,0.00058546,0.00014133,-0.00016504,-0.000 04668,0.00010487,0.00094237,0.00034494,-0.00174794,-0.00014133,-0.0001 2922,0.00093946,0.00001031,-0.00021888,-0.00001698,-0.00030264,0.00022 821,0.00016441,0.00114142,-0.00138361,0.00339031,-0.00010953,0.0002282 1,0.00016504,0.00016441,0.00010876,-0.00010487,0.00085027,-0.00018925, -0.00076695,0.08750671,-0.13829066,-0.09200538,-0.10079163,0.14839059, -0.00005685,0.00118457,0.00125477,0.00001698,-0.00018552,-0.00017515,- 0.00025991,-0.00000121,-0.00012922,0.00010953,0.00009116,0.00010876,-0 .00118457,0.00005685,0.00125477,0.00000121,0.00025991,-0.00012922,0.00 018552,-0.00001698,-0.00017515,-0.00009116,-0.00010953,0.00010876,-0.0 0202950,0.00202950,-0.00287403,0.00009116,0.00030264,-0.00004668,-0.00 030264,-0.00009116,-0.00004668,-0.00076695,0.00076695,0.00123493,0.100 79343,-0.10079343,-0.15576767,-0.09926043,0.09926043,0.16204920,0.0012 5477,0.00118457,-0.00005685,-0.00012922,-0.00000121,-0.00025991,-0.000 17515,-0.00018552,0.00001698,0.00010876,0.00009116,0.00010953,-0.00287 403,0.00202950,-0.00202950,-0.00004668,-0.00009116,-0.00030264,-0.0000 4668,0.00030264,0.00009116,0.00123493,0.00076695,-0.00076695,0.0012547 7,0.00005685,-0.00118457,-0.00017515,-0.00001698,0.00018552,-0.0001292 2,0.00025991,0.00000121,0.00010876,-0.00010953,-0.00009116,-0.15576767 ,-0.10079343,0.10079343,-0.00862387,-0.01119771,0.00774583,0.16204920, -0.00089868,0.00025410,-0.00117804,0.00014133,0.00058546,0.00000121,0. 00018552,0.00007834,-0.00001031,0.00010487,-0.00004668,-0.00016504,0.0 0339031,-0.00138361,0.00114143,-0.00010487,0.00010876,0.00016441,0.000 16504,0.00022821,-0.00010953,-0.00076695,-0.00018925,0.00085027,-0.001 74794,0.00034494,0.00094237,-0.00001698,-0.00021888,0.00001031,0.00093 946,-0.00012922,-0.00014133,0.00016441,0.00022821,-0.00030264,-0.09200 538,-0.13829066,0.08750671,0.01074412,0.01345326,-0.01119771,0.0992604 3,0.14839059,0.00174794,0.00094237,0.00034494,-0.00093946,-0.00014133, -0.00012922,0.00001698,0.00001031,-0.00021888,-0.00016441,-0.00030264, 0.00022821,-0.00339031,0.00114143,-0.00138361,-0.00016504,-0.00010953, 0.00022821,0.00010487,0.00016441,0.00010876,0.00076695,0.00085027,-0.0 0018925,0.00089868,-0.00117804,0.00025410,-0.00018552,-0.00001031,0.00 007834,-0.00014133,0.00000121,0.00058546,-0.00010487,-0.00016504,-0.00 004668,0.09200538,0.08750671,-0.13829066,0.00996617,0.01074412,-0.0086 2387,-0.09926043,-0.10079163,0.14839059,-0.00138361,0.00339031,-0.0011 4143,0.00022821,0.00016504,0.00010953,0.00010876,-0.00010487,-0.000164 41,-0.00018925,-0.00076695,-0.00085027,0.00025410,-0.00089868,0.001178 04,0.00007834,0.00018552,0.00001031,0.00058546,0.00014133,-0.00000121, -0.00004668,0.00010487,0.00016504,0.00034494,-0.00174794,-0.00094237,- 0.00012922,0.00093946,0.00014133,-0.00021888,-0.00001698,-0.00001031,0 .00022821,0.00016441,0.00030264,-0.13829066,-0.09200538,-0.08750671,0. 01345326,0.01074412,0.01119771,-0.00862387,-0.00996617,-0.01074412,0.1 4839059,0.00202950,-0.00287403,0.00202950,0.00030264,-0.00004668,-0.00 009116,-0.00009116,-0.00004668,0.00030264,0.00076695,0.00123493,0.0007 6695,0.00118457,0.00125477,0.00005685,-0.00018552,-0.00017515,-0.00001 698,-0.00000121,-0.00012922,0.00025991,0.00009116,0.00010876,-0.000109 53,0.00005685,0.00125477,0.00118457,0.00025991,-0.00012922,-0.00000121 ,-0.00001698,-0.00017515,-0.00018552,-0.00010953,0.00010876,0.00009116 ,-0.10079343,-0.15576767,-0.10079343,-0.01119771,-0.00862387,-0.007745 83,-0.00774583,-0.00862387,-0.01119771,0.09926043,0.16204920,-0.001141 43,0.00339031,-0.00138361,-0.00016441,-0.00010487,0.00010876,0.0001095 3,0.00016504,0.00022821,-0.00085027,-0.00076695,-0.00018925,-0.0009423 7,-0.00174794,0.00034494,-0.00001031,-0.00001698,-0.00021888,0.0001413 3,0.00093946,-0.00012922,0.00030264,0.00016441,0.00022821,0.00117804,- 0.00089868,0.00025410,-0.00000121,0.00014133,0.00058546,0.00001031,0.0 0018552,0.00007834,0.00016504,0.00010487,-0.00004668,-0.08750671,-0.09 200538,-0.13829066,-0.01074412,-0.00996617,-0.00862387,0.01119771,0.01 074412,0.01345326,0.10079163,0.09926043,0.14839059,-0.11061487,-0.0192 9507,-0.01929507,-0.01478973,-0.01253539,-0.01618937,0.01058036,0.0095 8851,0.00958851,-0.01478973,-0.01618937,-0.01253539,-0.11061487,-0.019 29507,0.01929507,-0.01478973,-0.01618937,0.01253539,-0.01478973,-0.012 53539,0.01618937,0.01058036,0.00958851,-0.00958851,-0.11061487,0.01929 507,0.01929507,0.01058036,-0.00958851,-0.00958851,-0.01478973,0.016189 37,0.01253539,-0.01478973,0.01253539,0.01618937,-0.11061487,0.01929507 ,-0.01929507,-0.01478973,0.01253539,-0.01618937,0.01058036,-0.00958851 ,0.00958851,-0.01478973,0.01618937,-0.01253539,0.51845591,-0.01929507, -0.11061487,-0.01929507,-0.01253539,-0.01478973,-0.01618937,-0.0161893 7,-0.01478973,-0.01253539,0.00958851,0.01058036,0.00958851,-0.01929507 ,-0.11061487,0.01929507,0.00958851,0.01058036,-0.00958851,-0.01253539, -0.01478973,0.01618937,-0.01618937,-0.01478973,0.01253539,0.01929507,- 0.11061487,-0.01929507,0.01618937,-0.01478973,-0.01253539,-0.00958851, 0.01058036,0.00958851,0.01253539,-0.01478973,-0.01618937,0.01929507,-0 .11061487,0.01929507,0.01253539,-0.01478973,0.01618937,0.01618937,-0.0 1478973,0.01253539,-0.00958851,0.01058036,-0.00958851,0.,0.51845591,-0 .01929507,-0.01929507,-0.11061487,0.00958851,0.00958851,0.01058036,-0. 01618937,-0.01253539,-0.01478973,-0.01253539,-0.01618937,-0.01478973,0 .01929507,0.01929507,-0.11061487,0.01253539,0.01618937,-0.01478973,-0. 00958851,-0.00958851,0.01058036,0.01618937,0.01253539,-0.01478973,0.01 929507,-0.01929507,-0.11061487,0.01618937,-0.01253539,-0.01478973,0.01 253539,-0.01618937,-0.01478973,-0.00958851,0.00958851,0.01058036,-0.01 929507,0.01929507,-0.11061487,0.00958851,-0.00958851,0.01058036,-0.016 18937,0.01253539,-0.01478973,-0.01253539,0.01618937,-0.01478973,0.,0., 0.51845591||-0.00002511,-0.00002511,-0.00002511,0.00000518,0.00000518, 0.00001486,0.00001486,0.00000518,0.00000518,0.00000518,0.00001486,0.00 000518,0.00002511,0.00002511,-0.00002511,-0.00000518,-0.00001486,0.000 00518,-0.00000518,-0.00000518,0.00001486,-0.00001486,-0.00000518,0.000 00518,-0.00002511,0.00002511,0.00002511,0.00001486,-0.00000518,-0.0000 0518,0.00000518,-0.00001486,-0.00000518,0.00000518,-0.00000518,-0.0000 1486,0.00002511,-0.00002511,0.00002511,-0.00000518,0.00000518,-0.00001 486,-0.00001486,0.00000518,-0.00000518,-0.00000518,0.00001486,-0.00000 518,0.,0.,0.|||@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 16:20:03 2019.