Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7928. 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\sdg17\Desktop\2nd_year_inorganic_comp_lab\N(CH3)4frequ ency.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)4frequency ---------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87154 0.87154 0.87154 H 1.49639 0.23309 1.49639 H 1.49639 1.49639 0.23309 H 0.23309 1.49639 1.49639 C -0.87154 -0.87154 0.87154 H -1.49639 -0.23309 1.49639 H -1.49639 -1.49639 0.23309 H -0.23309 -1.49639 1.49639 C 0.87154 -0.87154 -0.87154 H 0.23309 -1.49639 -1.49639 H 1.49639 -0.23309 -1.49639 H 1.49639 -1.49639 -0.23309 C -0.87154 0.87154 -0.87154 H -0.23309 1.49639 -1.49639 H -1.49639 0.23309 -1.49639 H -1.49639 1.49639 -0.23309 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 0.871542 0.871542 0.871542 2 1 0 1.496391 0.233085 1.496391 3 1 0 1.496391 1.496391 0.233085 4 1 0 0.233085 1.496391 1.496391 5 6 0 -0.871542 -0.871542 0.871542 6 1 0 -1.496391 -0.233085 1.496391 7 1 0 -1.496391 -1.496391 0.233085 8 1 0 -0.233085 -1.496391 1.496391 9 6 0 0.871542 -0.871542 -0.871542 10 1 0 0.233085 -1.496391 -1.496391 11 1 0 1.496391 -0.233085 -1.496391 12 1 0 1.496391 -1.496391 -0.233085 13 6 0 -0.871542 0.871542 -0.871542 14 1 0 -0.233085 1.496391 -1.496391 15 1 0 -1.496391 0.233085 -1.496391 16 1 0 -1.496391 1.496391 -0.233085 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090183 0.000000 3 H 1.090183 1.786584 0.000000 4 H 1.090183 1.786584 1.786584 0.000000 5 C 2.465093 2.686586 3.409082 2.686586 0.000000 6 H 2.686586 3.028871 3.680187 2.445848 1.090183 7 H 3.409082 3.680187 4.232433 3.680187 1.090183 8 H 2.686586 2.445848 3.680187 3.028871 1.090183 9 C 2.465093 2.686586 2.686586 3.409082 2.465093 10 H 3.409082 3.680187 3.680187 4.232433 2.686586 11 H 2.686586 3.028871 2.445848 3.680187 3.409082 12 H 2.686586 2.445848 3.028871 3.680187 2.686586 13 C 2.465093 3.409082 2.686586 2.686586 2.465093 14 H 2.686586 3.680187 2.445848 3.028871 3.409082 15 H 3.409082 4.232433 3.680187 3.680187 2.686586 16 H 2.686586 3.680187 3.028871 2.445848 2.686586 17 N 1.509555 2.129014 2.129014 2.129014 1.509555 6 7 8 9 10 6 H 0.000000 7 H 1.786584 0.000000 8 H 1.786584 1.786584 0.000000 9 C 3.409082 2.686586 2.686586 0.000000 10 H 3.680187 2.445848 3.028871 1.090183 0.000000 11 H 4.232433 3.680187 3.680187 1.090183 1.786584 12 H 3.680187 3.028871 2.445848 1.090183 1.786584 13 C 2.686586 2.686586 3.409082 2.465093 2.686586 14 H 3.680187 3.680187 4.232433 2.686586 3.028871 15 H 3.028871 2.445848 3.680187 2.686586 2.445848 16 H 2.445848 3.028871 3.680187 3.409082 3.680187 17 N 2.129014 2.129014 2.129014 1.509555 2.129014 11 12 13 14 15 11 H 0.000000 12 H 1.786584 0.000000 13 C 2.686586 3.409082 0.000000 14 H 2.445848 3.680187 1.090183 0.000000 15 H 3.028871 3.680187 1.090183 1.786584 0.000000 16 H 3.680187 4.232433 1.090183 1.786584 1.786584 17 N 2.129014 2.129014 1.509555 2.129014 2.129014 16 17 16 H 0.000000 17 N 2.129014 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 0.871542 0.871542 0.871542 2 1 0 1.496391 0.233085 1.496391 3 1 0 1.496391 1.496391 0.233085 4 1 0 0.233085 1.496391 1.496391 5 6 0 -0.871542 -0.871542 0.871542 6 1 0 -1.496391 -0.233085 1.496391 7 1 0 -1.496391 -1.496391 0.233085 8 1 0 -0.233085 -1.496391 1.496391 9 6 0 0.871542 -0.871542 -0.871542 10 1 0 0.233085 -1.496391 -1.496391 11 1 0 1.496391 -0.233085 -1.496391 12 1 0 1.496391 -1.496391 -0.233085 13 6 0 -0.871542 0.871542 -0.871542 14 1 0 -0.233085 1.496391 -1.496391 15 1 0 -1.496391 0.233085 -1.496391 16 1 0 -1.496391 1.496391 -0.233085 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6167856 4.6167856 4.6167856 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 213.0768775553 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) = -214.181284170 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= 2.92D-04 4.54D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-06 6.39D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.77D-09 2.59D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.14D-11 1.07D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.72D-14 4.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19637 -0.92552 -0.92552 -0.92552 -0.80745 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62246 -0.62246 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13304 -0.06867 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29163 0.29163 0.29163 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37125 0.44843 0.44843 0.44843 Alpha virt. eigenvalues -- 0.54823 0.54823 0.54823 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67851 0.67851 0.67851 0.67961 Alpha virt. eigenvalues -- 0.73000 0.73118 0.73118 0.73118 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77915 0.77915 0.77915 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27488 1.27488 1.27488 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30282 1.58809 1.61869 1.61869 Alpha virt. eigenvalues -- 1.61869 1.63903 1.63903 1.69268 1.69268 Alpha virt. eigenvalues -- 1.69268 1.82225 1.82225 1.82225 1.83658 Alpha virt. eigenvalues -- 1.86849 1.86849 1.86849 1.90596 1.91316 Alpha virt. eigenvalues -- 1.91316 1.91316 1.92356 1.92356 2.10500 Alpha virt. eigenvalues -- 2.10500 2.10500 2.21820 2.21820 2.21820 Alpha virt. eigenvalues -- 2.40716 2.40716 2.44138 2.44138 2.44138 Alpha virt. eigenvalues -- 2.47227 2.47834 2.47834 2.47834 2.66404 Alpha virt. eigenvalues -- 2.66404 2.66404 2.71255 2.71255 2.75262 Alpha virt. eigenvalues -- 2.75262 2.75262 2.95978 3.03758 3.03758 Alpha virt. eigenvalues -- 3.03758 3.20521 3.20521 3.20521 3.23322 Alpha virt. eigenvalues -- 3.23322 3.23322 3.32440 3.32440 3.96304 Alpha virt. eigenvalues -- 4.31121 4.33171 4.33171 4.33171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928642 0.390116 0.390116 0.390116 -0.045902 -0.002988 2 H 0.390116 0.499898 -0.023036 -0.023036 -0.002988 -0.000389 3 H 0.390116 -0.023036 0.499898 -0.023036 0.003860 0.000010 4 H 0.390116 -0.023036 -0.023036 0.499898 -0.002988 0.003155 5 C -0.045902 -0.002988 0.003860 -0.002988 4.928642 0.390116 6 H -0.002988 -0.000389 0.000010 0.003155 0.390116 0.499898 7 H 0.003860 0.000010 -0.000192 0.000010 0.390116 -0.023036 8 H -0.002988 0.003155 0.000010 -0.000389 0.390116 -0.023036 9 C -0.045902 -0.002988 -0.002988 0.003860 -0.045902 0.003860 10 H 0.003860 0.000010 0.000010 -0.000192 -0.002988 0.000010 11 H -0.002988 -0.000389 0.003155 0.000010 0.003860 -0.000192 12 H -0.002988 0.003155 -0.000389 0.000010 -0.002988 0.000010 13 C -0.045902 0.003860 -0.002988 -0.002988 -0.045902 -0.002988 14 H -0.002988 0.000010 0.003155 -0.000389 0.003860 0.000010 15 H 0.003860 -0.000192 0.000010 0.000010 -0.002988 -0.000389 16 H -0.002988 0.000010 -0.000389 0.003155 -0.002988 0.003155 17 N 0.240646 -0.028836 -0.028836 -0.028836 0.240646 -0.028836 7 8 9 10 11 12 1 C 0.003860 -0.002988 -0.045902 0.003860 -0.002988 -0.002988 2 H 0.000010 0.003155 -0.002988 0.000010 -0.000389 0.003155 3 H -0.000192 0.000010 -0.002988 0.000010 0.003155 -0.000389 4 H 0.000010 -0.000389 0.003860 -0.000192 0.000010 0.000010 5 C 0.390116 0.390116 -0.045902 -0.002988 0.003860 -0.002988 6 H -0.023036 -0.023036 0.003860 0.000010 -0.000192 0.000010 7 H 0.499898 -0.023036 -0.002988 0.003155 0.000010 -0.000389 8 H -0.023036 0.499898 -0.002988 -0.000389 0.000010 0.003155 9 C -0.002988 -0.002988 4.928642 0.390116 0.390116 0.390116 10 H 0.003155 -0.000389 0.390116 0.499898 -0.023036 -0.023036 11 H 0.000010 0.000010 0.390116 -0.023036 0.499898 -0.023036 12 H -0.000389 0.003155 0.390116 -0.023036 -0.023036 0.499898 13 C -0.002988 0.003860 -0.045902 -0.002988 -0.002988 0.003860 14 H 0.000010 -0.000192 -0.002988 -0.000389 0.003155 0.000010 15 H 0.003155 0.000010 -0.002988 0.003155 -0.000389 0.000010 16 H -0.000389 0.000010 0.003860 0.000010 0.000010 -0.000192 17 N -0.028836 -0.028836 0.240646 -0.028836 -0.028836 -0.028836 13 14 15 16 17 1 C -0.045902 -0.002988 0.003860 -0.002988 0.240646 2 H 0.003860 0.000010 -0.000192 0.000010 -0.028836 3 H -0.002988 0.003155 0.000010 -0.000389 -0.028836 4 H -0.002988 -0.000389 0.000010 0.003155 -0.028836 5 C -0.045902 0.003860 -0.002988 -0.002988 0.240646 6 H -0.002988 0.000010 -0.000389 0.003155 -0.028836 7 H -0.002988 0.000010 0.003155 -0.000389 -0.028836 8 H 0.003860 -0.000192 0.000010 0.000010 -0.028836 9 C -0.045902 -0.002988 -0.002988 0.003860 0.240646 10 H -0.002988 -0.000389 0.003155 0.000010 -0.028836 11 H -0.002988 0.003155 -0.000389 0.000010 -0.028836 12 H 0.003860 0.000010 0.000010 -0.000192 -0.028836 13 C 4.928642 0.390116 0.390116 0.390116 0.240646 14 H 0.390116 0.499898 -0.023036 -0.023036 -0.028836 15 H 0.390116 -0.023036 0.499898 -0.023036 -0.028836 16 H 0.390116 -0.023036 -0.023036 0.499898 -0.028836 17 N 0.240646 -0.028836 -0.028836 -0.028836 6.780651 Mulliken charges: 1 1 C -0.195582 2 H 0.181627 3 H 0.181627 4 H 0.181627 5 C -0.195582 6 H 0.181627 7 H 0.181627 8 H 0.181627 9 C -0.195582 10 H 0.181627 11 H 0.181627 12 H 0.181627 13 C -0.195582 14 H 0.181627 15 H 0.181627 16 H 0.181627 17 N -0.397199 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349300 5 C 0.349300 9 C 0.349300 13 C 0.349300 17 N -0.397199 APT charges: 1 1 C 0.190834 2 H 0.049942 3 H 0.049942 4 H 0.049942 5 C 0.190834 6 H 0.049942 7 H 0.049942 8 H 0.049942 9 C 0.190834 10 H 0.049942 11 H 0.049942 12 H 0.049942 13 C 0.190834 14 H 0.049942 15 H 0.049942 16 H 0.049942 17 N -0.362646 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340662 5 C 0.340662 9 C 0.340662 13 C 0.340662 17 N -0.362646 Electronic spatial extent (au): = 447.1688 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= -25.8371 YY= -25.8371 ZZ= -25.8371 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= 0.9858 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1120 YYYY= -181.1120 ZZZZ= -181.1120 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9889 XXZZ= -53.9889 YYZZ= -53.9889 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130768775553D+02 E-N=-9.116141926303D+02 KE= 2.120109289940D+02 Symmetry A KE= 8.621756464967D+01 Symmetry B1 KE= 4.193112144812D+01 Symmetry B2 KE= 4.193112144812D+01 Symmetry B3 KE= 4.193112144812D+01 Exact polarizability: 47.618 0.000 47.618 0.000 0.000 47.618 Approx polarizability: 63.544 0.000 63.544 0.000 0.000 63.544 ******************************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)4frequency 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 -10.29167 2 C 1 S Val( 2S) 1.11523 -0.47641 3 C 1 S Ryd( 3S) 0.00132 1.10843 4 C 1 S Ryd( 4S) 0.00001 4.13154 5 C 1 px Val( 2p) 1.11807 -0.28836 6 C 1 px Ryd( 3p) 0.00313 0.48242 7 C 1 py Val( 2p) 1.11807 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48242 9 C 1 pz Val( 2p) 1.11807 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48242 11 C 1 dxy Ryd( 3d) 0.00114 2.26502 12 C 1 dxz Ryd( 3d) 0.00114 2.26502 13 C 1 dyz Ryd( 3d) 0.00114 2.26502 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85419 15 C 1 dz2 Ryd( 3d) 0.00017 1.85419 16 H 2 S Val( 1S) 0.72994 -0.09193 17 H 2 S Ryd( 2S) 0.00050 0.47457 18 H 2 px Ryd( 2p) 0.00019 2.37454 19 H 2 py Ryd( 2p) 0.00012 2.35338 20 H 2 pz Ryd( 2p) 0.00019 2.37454 21 H 3 S Val( 1S) 0.72994 -0.09193 22 H 3 S Ryd( 2S) 0.00050 0.47457 23 H 3 px Ryd( 2p) 0.00019 2.37454 24 H 3 py Ryd( 2p) 0.00019 2.37454 25 H 3 pz Ryd( 2p) 0.00012 2.35338 26 H 4 S Val( 1S) 0.72994 -0.09193 27 H 4 S Ryd( 2S) 0.00050 0.47457 28 H 4 px Ryd( 2p) 0.00012 2.35338 29 H 4 py Ryd( 2p) 0.00019 2.37454 30 H 4 pz Ryd( 2p) 0.00019 2.37454 31 C 5 S Cor( 1S) 1.99947 -10.29167 32 C 5 S Val( 2S) 1.11523 -0.47641 33 C 5 S Ryd( 3S) 0.00132 1.10843 34 C 5 S Ryd( 4S) 0.00001 4.13154 35 C 5 px Val( 2p) 1.11807 -0.28836 36 C 5 px Ryd( 3p) 0.00313 0.48242 37 C 5 py Val( 2p) 1.11807 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48242 39 C 5 pz Val( 2p) 1.11807 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48242 41 C 5 dxy Ryd( 3d) 0.00114 2.26502 42 C 5 dxz Ryd( 3d) 0.00114 2.26502 43 C 5 dyz Ryd( 3d) 0.00114 2.26502 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85419 45 C 5 dz2 Ryd( 3d) 0.00017 1.85419 46 H 6 S Val( 1S) 0.72994 -0.09193 47 H 6 S Ryd( 2S) 0.00050 0.47457 48 H 6 px Ryd( 2p) 0.00019 2.37454 49 H 6 py Ryd( 2p) 0.00012 2.35338 50 H 6 pz Ryd( 2p) 0.00019 2.37454 51 H 7 S Val( 1S) 0.72994 -0.09193 52 H 7 S Ryd( 2S) 0.00050 0.47457 53 H 7 px Ryd( 2p) 0.00019 2.37454 54 H 7 py Ryd( 2p) 0.00019 2.37454 55 H 7 pz Ryd( 2p) 0.00012 2.35338 56 H 8 S Val( 1S) 0.72994 -0.09193 57 H 8 S Ryd( 2S) 0.00050 0.47457 58 H 8 px Ryd( 2p) 0.00012 2.35338 59 H 8 py Ryd( 2p) 0.00019 2.37454 60 H 8 pz Ryd( 2p) 0.00019 2.37454 61 C 9 S Cor( 1S) 1.99947 -10.29167 62 C 9 S Val( 2S) 1.11523 -0.47641 63 C 9 S Ryd( 3S) 0.00132 1.10843 64 C 9 S Ryd( 4S) 0.00001 4.13154 65 C 9 px Val( 2p) 1.11807 -0.28836 66 C 9 px Ryd( 3p) 0.00313 0.48242 67 C 9 py Val( 2p) 1.11807 -0.28836 68 C 9 py Ryd( 3p) 0.00313 0.48242 69 C 9 pz Val( 2p) 1.11807 -0.28836 70 C 9 pz Ryd( 3p) 0.00313 0.48242 71 C 9 dxy Ryd( 3d) 0.00114 2.26502 72 C 9 dxz Ryd( 3d) 0.00114 2.26502 73 C 9 dyz Ryd( 3d) 0.00114 2.26502 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85419 75 C 9 dz2 Ryd( 3d) 0.00017 1.85419 76 H 10 S Val( 1S) 0.72994 -0.09193 77 H 10 S Ryd( 2S) 0.00050 0.47457 78 H 10 px Ryd( 2p) 0.00012 2.35338 79 H 10 py Ryd( 2p) 0.00019 2.37454 80 H 10 pz Ryd( 2p) 0.00019 2.37454 81 H 11 S Val( 1S) 0.72994 -0.09193 82 H 11 S Ryd( 2S) 0.00050 0.47457 83 H 11 px Ryd( 2p) 0.00019 2.37454 84 H 11 py Ryd( 2p) 0.00012 2.35338 85 H 11 pz Ryd( 2p) 0.00019 2.37454 86 H 12 S Val( 1S) 0.72994 -0.09193 87 H 12 S Ryd( 2S) 0.00050 0.47457 88 H 12 px Ryd( 2p) 0.00019 2.37454 89 H 12 py Ryd( 2p) 0.00019 2.37454 90 H 12 pz Ryd( 2p) 0.00012 2.35338 91 C 13 S Cor( 1S) 1.99947 -10.29167 92 C 13 S Val( 2S) 1.11523 -0.47641 93 C 13 S Ryd( 3S) 0.00132 1.10843 94 C 13 S Ryd( 4S) 0.00001 4.13154 95 C 13 px Val( 2p) 1.11807 -0.28836 96 C 13 px Ryd( 3p) 0.00313 0.48242 97 C 13 py Val( 2p) 1.11807 -0.28836 98 C 13 py Ryd( 3p) 0.00313 0.48242 99 C 13 pz Val( 2p) 1.11807 -0.28836 100 C 13 pz Ryd( 3p) 0.00313 0.48242 101 C 13 dxy Ryd( 3d) 0.00114 2.26502 102 C 13 dxz Ryd( 3d) 0.00114 2.26502 103 C 13 dyz Ryd( 3d) 0.00114 2.26502 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85419 105 C 13 dz2 Ryd( 3d) 0.00017 1.85419 106 H 14 S Val( 1S) 0.72994 -0.09193 107 H 14 S Ryd( 2S) 0.00050 0.47457 108 H 14 px Ryd( 2p) 0.00012 2.35338 109 H 14 py Ryd( 2p) 0.00019 2.37454 110 H 14 pz Ryd( 2p) 0.00019 2.37454 111 H 15 S Val( 1S) 0.72994 -0.09193 112 H 15 S Ryd( 2S) 0.00050 0.47457 113 H 15 px Ryd( 2p) 0.00019 2.37454 114 H 15 py Ryd( 2p) 0.00012 2.35338 115 H 15 pz Ryd( 2p) 0.00019 2.37454 116 H 16 S Val( 1S) 0.72994 -0.09193 117 H 16 S Ryd( 2S) 0.00050 0.47457 118 H 16 px Ryd( 2p) 0.00019 2.37454 119 H 16 py Ryd( 2p) 0.00019 2.37454 120 H 16 pz Ryd( 2p) 0.00012 2.35338 121 N 17 S Cor( 1S) 1.99950 -14.47977 122 N 17 S Val( 2S) 1.25390 -0.81913 123 N 17 S Ryd( 3S) 0.00062 1.57271 124 N 17 S Ryd( 4S) 0.00000 3.84402 125 N 17 px Val( 2p) 1.34527 -0.49705 126 N 17 px Ryd( 3p) 0.00024 0.77524 127 N 17 py Val( 2p) 1.34527 -0.49705 128 N 17 py Ryd( 3p) 0.00024 0.77524 129 N 17 pz Val( 2p) 1.34527 -0.49705 130 N 17 pz Ryd( 3p) 0.00024 0.77524 131 N 17 dxy Ryd( 3d) 0.00106 2.14119 132 N 17 dxz Ryd( 3d) 0.00106 2.14119 133 N 17 dyz Ryd( 3d) 0.00106 2.14119 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71270 135 N 17 dz2 Ryd( 3d) 0.00070 1.71270 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48340 1.99947 4.46944 0.01449 6.48340 H 2 0.26906 0.00000 0.72994 0.00100 0.73094 H 3 0.26906 0.00000 0.72994 0.00100 0.73094 H 4 0.26906 0.00000 0.72994 0.00100 0.73094 C 5 -0.48340 1.99947 4.46944 0.01449 6.48340 H 6 0.26906 0.00000 0.72994 0.00100 0.73094 H 7 0.26906 0.00000 0.72994 0.00100 0.73094 H 8 0.26906 0.00000 0.72994 0.00100 0.73094 C 9 -0.48340 1.99947 4.46944 0.01449 6.48340 H 10 0.26906 0.00000 0.72994 0.00100 0.73094 H 11 0.26906 0.00000 0.72994 0.00100 0.73094 H 12 0.26906 0.00000 0.72994 0.00100 0.73094 C 13 -0.48340 1.99947 4.46944 0.01449 6.48340 H 14 0.26906 0.00000 0.72994 0.00100 0.73094 H 15 0.26906 0.00000 0.72994 0.00100 0.73094 H 16 0.26906 0.00000 0.72994 0.00100 0.73094 N 17 -0.29512 1.99950 5.28971 0.00591 7.29512 ======================================================================= * Total * 1.00000 9.99736 31.92673 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92673 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) 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 41.82967 0.17033 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83232 ( 99.476% of 32) ================== ============================ Total Lewis 41.82967 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12711 ( 0.303% of 42) Rydberg non-Lewis 0.04322 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17033 ( 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 0.4843 0.0069 -0.5152 0.0245 0.4843 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 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 0.4843 0.0069 0.4843 0.0069 -0.5152 0.0245 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 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 -0.5152 0.0245 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 4. (1.98453) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -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 0.4843 0.0069 -0.5152 0.0245 -0.4843 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (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 0.4843 0.0069 0.4843 0.0069 0.5152 -0.0245 -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 0.0245 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (1.98453) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -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 -0.0245 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 10. (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 0.4843 0.0069 0.5152 -0.0245 -0.4843 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 11. (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 0.4843 0.0069 -0.4843 -0.0069 0.5152 -0.0245 -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. (1.98453) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -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 0.5152 -0.0245 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 14. (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 0.4843 0.0069 0.5152 -0.0245 0.4843 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 15. (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 0.4843 0.0069 -0.4843 -0.0069 -0.5152 0.0245 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 16. (1.98453) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -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 0.0178 0.7748 0.2008 -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 0.0070 -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( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.48( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.37( 4.37%)d50.72( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.59( 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 0.0293 -0.0203 0.0293 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 0.0293 0.0293 -0.0203 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 -0.0203 0.0293 0.0293 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 0.0178 0.7748 0.2008 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 0.0070 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( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.48( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.37( 4.37%)d50.72( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.59( 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 -0.0293 0.0203 0.0293 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 -0.0293 -0.0293 -0.0203 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 0.0203 -0.0293 0.0293 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 0.0178 0.7748 0.2008 -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 0.0070 -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( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.48( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.37( 4.37%)d50.72( 93.78%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.59( 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 -0.0203 -0.0293 -0.0293 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 0.0293 0.0203 -0.0293 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 0.0293 -0.0293 0.0203 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 0.0178 0.7748 0.2008 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 0.0070 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( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.48( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.37( 4.37%)d50.72( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.59( 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 0.0203 0.0293 -0.0293 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 -0.0293 -0.0203 -0.0293 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 -0.0293 0.0293 0.0203 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( 5.77%)d16.34( 94.23%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9707 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.77%)d16.34( 94.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2393 0.9707 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.77%)d16.34( 94.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2393 0.0000 0.0000 0.0000 0.9707 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9709 0.2393 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2393 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9709 0.0000 0.0000 0.0000 0.2393 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00458) 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 -0.4843 -0.0069 0.5152 -0.0245 -0.4843 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 121. (0.00458) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.4843 -0.0069 0.5152 -0.0245 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 122. (0.00458) 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 0.5152 -0.0245 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -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. (0.00458) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.5152 -0.0245 0.4843 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00458) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.4843 -0.0069 -0.5152 0.0245 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. (0.00458) 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 -0.0245 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -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. (0.00458) 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 0.0245 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 129. (0.00458) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.5152 0.0245 0.4843 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 130. (0.00458) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 0.4843 0.0069 -0.5152 0.0245 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( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -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. (0.00458) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0245 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 133. (0.00458) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.5152 0.0245 -0.4843 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 134. (0.00458) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.4843 0.0069 0.5152 -0.0245 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -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 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 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 /133. BD*( 1) C 13 - H 15 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 0.040 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 /121. BD*( 1) C 1 - H 3 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 /132. BD*( 1) C 13 - H 14 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 0.040 12. BD ( 1) C 9 - N 17 /122. BD*( 1) C 1 - H 4 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 /134. BD*( 1) C 13 - H 16 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 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - 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 0.040 16. BD ( 1) C 13 - N 17 /120. BD*( 1) C 1 - H 2 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 -0.71140 135(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71140 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71140 131(v) 4. BD ( 1) C 1 - N 17 1.98453 -0.90679 45(v),125(v),128(v),133(v) 66(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71140 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71140 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71140 135(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90679 23(v),121(v),129(v),132(v) 88(v),66(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71140 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71140 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71140 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90679 89(v),122(v),124(v),134(v) 22(v),44(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71140 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71140 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71140 131(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90679 67(v),120(v),126(v),130(v) 44(v),22(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29153 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29153 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29153 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29153 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47991 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69099 23. RY*( 2) C 1 0.00304 0.69099 24. RY*( 3) C 1 0.00145 0.91447 25. RY*( 4) C 1 0.00027 0.83220 26. RY*( 5) C 1 0.00001 2.16125 27. RY*( 6) C 1 0.00001 2.16116 28. RY*( 7) C 1 0.00001 2.15988 29. RY*( 8) C 1 0.00001 1.83148 30. RY*( 9) C 1 0.00001 1.83147 31. RY*( 10) C 1 0.00000 3.88481 32. RY*( 1) H 2 0.00050 0.46985 33. RY*( 2) H 2 0.00006 2.17027 34. RY*( 3) H 2 0.00005 2.15981 35. RY*( 4) H 2 0.00000 2.77206 36. RY*( 1) H 3 0.00050 0.46985 37. RY*( 2) H 3 0.00006 2.17027 38. RY*( 3) H 3 0.00005 2.15981 39. RY*( 4) H 3 0.00000 2.77206 40. RY*( 1) H 4 0.00050 0.46985 41. RY*( 2) H 4 0.00006 2.17027 42. RY*( 3) H 4 0.00005 2.15981 43. RY*( 4) H 4 0.00000 2.77206 44. RY*( 1) C 5 0.00304 0.69099 45. RY*( 2) C 5 0.00304 0.69099 46. RY*( 3) C 5 0.00145 0.91447 47. RY*( 4) C 5 0.00027 0.83220 48. RY*( 5) C 5 0.00001 2.16125 49. RY*( 6) C 5 0.00001 2.16116 50. RY*( 7) C 5 0.00001 2.15988 51. RY*( 8) C 5 0.00001 1.83148 52. RY*( 9) C 5 0.00001 1.83147 53. RY*( 10) C 5 0.00000 3.88481 54. RY*( 1) H 6 0.00050 0.46985 55. RY*( 2) H 6 0.00006 2.17027 56. RY*( 3) H 6 0.00005 2.15981 57. RY*( 4) H 6 0.00000 2.77206 58. RY*( 1) H 7 0.00050 0.46985 59. RY*( 2) H 7 0.00006 2.17027 60. RY*( 3) H 7 0.00005 2.15981 61. RY*( 4) H 7 0.00000 2.77206 62. RY*( 1) H 8 0.00050 0.46985 63. RY*( 2) H 8 0.00006 2.17027 64. RY*( 3) H 8 0.00005 2.15981 65. RY*( 4) H 8 0.00000 2.77206 66. RY*( 1) C 9 0.00304 0.69099 67. RY*( 2) C 9 0.00304 0.69099 68. RY*( 3) C 9 0.00145 0.91447 69. RY*( 4) C 9 0.00027 0.83220 70. RY*( 5) C 9 0.00001 2.16125 71. RY*( 6) C 9 0.00001 2.16116 72. RY*( 7) C 9 0.00001 2.15988 73. RY*( 8) C 9 0.00001 1.83148 74. RY*( 9) C 9 0.00001 1.83147 75. RY*( 10) C 9 0.00000 3.88481 76. RY*( 1) H 10 0.00050 0.46985 77. RY*( 2) H 10 0.00006 2.17027 78. RY*( 3) H 10 0.00005 2.15981 79. RY*( 4) H 10 0.00000 2.77206 80. RY*( 1) H 11 0.00050 0.46985 81. RY*( 2) H 11 0.00006 2.17027 82. RY*( 3) H 11 0.00005 2.15981 83. RY*( 4) H 11 0.00000 2.77206 84. RY*( 1) H 12 0.00050 0.46985 85. RY*( 2) H 12 0.00006 2.17027 86. RY*( 3) H 12 0.00005 2.15981 87. RY*( 4) H 12 0.00000 2.77206 88. RY*( 1) C 13 0.00304 0.69099 89. RY*( 2) C 13 0.00304 0.69099 90. RY*( 3) C 13 0.00145 0.91447 91. RY*( 4) C 13 0.00027 0.83220 92. RY*( 5) C 13 0.00001 2.16125 93. RY*( 6) C 13 0.00001 2.16116 94. RY*( 7) C 13 0.00001 2.15988 95. RY*( 8) C 13 0.00001 1.83148 96. RY*( 9) C 13 0.00001 1.83147 97. RY*( 10) C 13 0.00000 3.88481 98. RY*( 1) H 14 0.00050 0.46985 99. RY*( 2) H 14 0.00006 2.17027 100. RY*( 3) H 14 0.00005 2.15981 101. RY*( 4) H 14 0.00000 2.77206 102. RY*( 1) H 15 0.00050 0.46985 103. RY*( 2) H 15 0.00006 2.17027 104. RY*( 3) H 15 0.00005 2.15981 105. RY*( 4) H 15 0.00000 2.77206 106. RY*( 1) H 16 0.00050 0.46985 107. RY*( 2) H 16 0.00006 2.17027 108. RY*( 3) H 16 0.00005 2.15981 109. RY*( 4) H 16 0.00000 2.77206 110. RY*( 1) N 17 0.00070 1.71270 111. RY*( 2) N 17 0.00070 1.71270 112. RY*( 3) N 17 0.00062 1.57241 113. RY*( 4) N 17 0.00058 2.12407 114. RY*( 5) N 17 0.00058 2.12407 115. RY*( 6) N 17 0.00058 2.12407 116. RY*( 7) N 17 0.00022 0.79010 117. RY*( 8) N 17 0.00022 0.79010 118. RY*( 9) N 17 0.00022 0.79010 119. RY*( 10) N 17 0.00000 3.84402 120. BD*( 1) C 1 - H 2 0.00458 0.27780 121. BD*( 1) C 1 - H 3 0.00458 0.27780 122. BD*( 1) C 1 - H 4 0.00458 0.27780 123. BD*( 1) C 1 - N 17 0.01803 0.06145 124. BD*( 1) C 5 - H 6 0.00458 0.27780 125. BD*( 1) C 5 - H 7 0.00458 0.27780 126. BD*( 1) C 5 - H 8 0.00458 0.27780 127. BD*( 1) C 5 - N 17 0.01803 0.06145 128. BD*( 1) C 9 - H 10 0.00458 0.27780 129. BD*( 1) C 9 - H 11 0.00458 0.27780 130. BD*( 1) C 9 - H 12 0.00458 0.27780 131. BD*( 1) C 9 - N 17 0.01803 0.06145 132. BD*( 1) C 13 - H 14 0.00458 0.27780 133. BD*( 1) C 13 - H 15 0.00458 0.27780 134. BD*( 1) C 13 - H 16 0.00458 0.27780 135. BD*( 1) C 13 - N 17 0.01803 0.06145 ------------------------------- Total Lewis 41.82967 ( 99.5945%) Valence non-Lewis 0.12711 ( 0.3026%) Rydberg non-Lewis 0.04322 ( 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 --- -0.0007 0.0008 0.0010 22.6539 22.6539 22.6539 Low frequencies --- 188.8185 292.7544 292.7544 Diagonal vibrational polarizability: 1.3985051 1.3985051 1.3985051 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 -- 188.8185 292.7534 292.7534 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0212 0.0522 0.0522 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 0.00 -0.02 0.00 0.02 2 1 0.20 0.00 -0.20 -0.21 0.03 0.21 0.16 0.00 -0.16 3 1 -0.20 0.20 0.00 0.18 -0.18 0.00 -0.19 0.19 0.03 4 1 0.00 -0.20 0.20 -0.03 0.21 -0.21 -0.03 -0.19 0.20 5 6 0.00 0.00 0.00 0.02 -0.02 0.00 -0.02 0.00 -0.02 6 1 -0.20 0.00 -0.20 0.22 -0.03 0.21 0.16 0.00 0.16 7 1 0.20 -0.20 0.00 -0.18 0.18 0.00 -0.19 0.19 -0.03 8 1 0.00 0.20 0.20 0.03 -0.22 -0.21 -0.03 -0.19 -0.20 9 6 0.00 0.00 0.00 0.02 0.02 0.00 0.02 0.00 0.02 10 1 0.00 0.20 -0.20 0.03 0.21 -0.21 0.03 -0.23 0.23 11 1 0.20 0.00 0.20 0.22 0.03 0.21 -0.20 0.00 -0.20 12 1 -0.20 -0.20 0.00 -0.18 -0.18 0.00 0.23 0.23 0.03 13 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.02 0.00 -0.02 14 1 0.00 -0.20 -0.20 -0.03 -0.22 -0.21 0.03 -0.23 -0.23 15 1 -0.20 0.00 0.20 -0.21 -0.03 0.21 -0.20 0.00 0.20 16 1 0.20 0.20 0.00 0.18 0.18 0.00 0.23 0.23 -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 -- 292.7534 361.8678 361.8678 Red. masses -- 1.0331 2.3480 2.3480 Frc consts -- 0.0522 0.1812 0.1812 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.13 0.01 0.12 -0.07 0.14 -0.08 2 1 -0.23 -0.03 0.23 -0.17 0.01 0.17 0.01 0.30 0.00 3 1 0.23 -0.23 0.03 -0.09 0.10 0.25 -0.15 0.14 -0.16 4 1 0.00 0.20 -0.20 -0.26 -0.08 0.07 -0.14 0.15 -0.16 5 6 0.00 -0.02 -0.02 0.13 -0.01 0.12 0.07 -0.14 -0.08 6 1 -0.23 -0.03 -0.23 0.17 -0.01 0.17 -0.01 -0.30 0.00 7 1 0.23 -0.23 -0.03 0.09 -0.10 0.25 0.15 -0.14 -0.16 8 1 0.00 0.20 0.20 0.26 0.08 0.07 0.14 -0.15 -0.16 9 6 0.00 0.02 -0.02 -0.13 -0.01 -0.12 -0.07 -0.14 0.08 10 1 0.00 -0.16 0.16 -0.26 0.08 -0.07 -0.14 -0.15 0.16 11 1 -0.19 0.03 -0.20 -0.17 -0.01 -0.17 0.01 -0.30 0.00 12 1 0.19 0.19 -0.03 -0.09 -0.10 -0.25 -0.15 -0.14 0.16 13 6 0.00 0.02 0.02 0.13 0.01 -0.12 0.07 0.14 0.08 14 1 0.00 -0.16 -0.16 0.26 -0.08 -0.07 0.14 0.15 0.16 15 1 -0.19 0.03 0.20 0.17 0.01 -0.17 -0.01 0.30 0.00 16 1 0.19 0.19 0.03 0.09 0.10 -0.25 0.15 0.14 0.16 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 -- 456.2623 456.2623 456.2623 Red. masses -- 2.3674 2.3674 2.3674 Frc consts -- 0.2904 0.2904 0.2904 IR Inten -- 0.2522 0.2522 0.2522 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.15 0.06 0.08 -0.02 0.13 0.12 -0.01 -0.06 2 1 0.13 0.28 0.12 -0.04 -0.21 0.06 0.16 -0.08 -0.16 3 1 -0.01 0.15 -0.02 0.19 0.02 0.28 0.09 -0.15 -0.22 4 1 0.00 0.16 -0.01 0.10 -0.07 0.21 0.35 0.12 0.04 5 6 -0.09 0.00 -0.09 0.12 0.03 -0.12 -0.02 -0.15 0.03 6 1 -0.17 -0.01 -0.17 0.05 -0.13 -0.05 -0.12 -0.34 0.13 7 1 -0.02 0.14 -0.30 0.20 0.02 -0.18 0.08 -0.16 -0.07 8 1 -0.30 -0.15 -0.03 0.19 0.02 -0.20 0.08 -0.15 -0.08 9 6 -0.09 0.00 -0.09 -0.08 -0.07 0.09 -0.09 0.14 0.10 10 1 -0.30 0.15 -0.02 -0.19 -0.07 0.21 -0.04 0.13 0.05 11 1 -0.17 0.00 -0.17 0.03 -0.30 -0.03 -0.12 0.20 0.13 12 1 -0.03 -0.14 -0.30 -0.21 -0.07 0.20 -0.05 0.14 0.05 13 6 0.06 -0.16 0.06 -0.13 -0.02 -0.08 0.05 0.00 -0.12 14 1 -0.01 -0.16 -0.02 -0.28 0.02 -0.19 0.22 -0.14 -0.09 15 1 0.13 -0.29 0.12 -0.06 -0.21 0.04 0.16 -0.06 -0.17 16 1 -0.02 -0.15 -0.03 -0.21 -0.07 -0.10 -0.04 0.13 -0.34 17 7 0.10 0.00 0.11 0.03 0.14 -0.03 -0.10 0.04 0.10 10 11 12 A1 T2 T2 Frequencies -- 735.6700 940.5590 940.5590 Red. masses -- 4.0045 2.6882 2.6882 Frc consts -- 1.2769 1.4011 1.4011 IR Inten -- 0.0000 21.7863 21.7863 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 0.08 0.00 0.05 0.12 0.14 0.14 2 1 0.15 0.14 0.15 0.18 0.28 0.24 0.07 0.00 0.03 3 1 0.15 0.15 0.14 -0.07 0.09 -0.01 0.11 0.06 0.05 4 1 0.14 0.15 0.15 -0.21 -0.08 -0.18 0.15 0.15 0.17 5 6 -0.15 -0.15 0.15 0.06 -0.02 -0.04 0.02 0.04 -0.10 6 1 -0.15 -0.14 0.15 0.19 0.29 -0.24 0.15 0.08 0.00 7 1 -0.15 -0.15 0.14 -0.11 0.05 0.06 -0.12 -0.17 0.23 8 1 -0.14 -0.15 0.15 -0.20 -0.07 0.19 0.23 0.24 -0.13 9 6 0.15 -0.15 -0.15 -0.12 0.09 0.14 -0.06 -0.02 -0.02 10 1 0.14 -0.15 -0.15 -0.05 0.13 0.03 0.29 -0.21 -0.19 11 1 0.15 -0.14 -0.15 -0.21 0.20 0.16 -0.01 0.13 0.17 12 1 0.15 -0.15 -0.14 0.04 0.01 -0.08 -0.05 0.19 0.17 13 6 -0.15 0.15 -0.15 -0.10 0.07 -0.13 0.04 -0.11 0.06 14 1 -0.14 0.15 -0.15 -0.07 0.15 -0.03 0.21 -0.12 0.23 15 1 -0.15 0.14 -0.15 -0.23 0.22 -0.16 -0.10 0.21 -0.13 16 1 -0.15 0.15 -0.14 0.08 -0.03 0.14 0.17 -0.03 0.10 17 7 0.00 0.00 0.00 0.11 -0.21 -0.02 -0.19 -0.09 -0.12 13 14 15 T2 T1 T1 Frequencies -- 940.5590 1077.8248 1077.8248 Red. masses -- 2.6882 1.1940 1.1940 Frc consts -- 1.4011 0.8172 0.8172 IR Inten -- 21.7863 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.04 0.00 -0.05 0.05 -0.05 0.05 0.00 2 1 0.16 0.12 0.00 0.22 0.23 0.11 -0.11 -0.23 -0.22 3 1 -0.21 -0.22 -0.30 -0.22 -0.11 -0.23 0.11 -0.11 0.00 4 1 0.16 0.18 0.03 0.00 0.11 -0.11 0.23 0.11 0.22 5 6 0.13 0.14 -0.10 0.00 -0.05 -0.05 0.05 -0.05 0.00 6 1 0.01 -0.02 -0.07 0.22 0.23 -0.11 0.11 0.23 -0.22 7 1 0.18 0.17 -0.19 -0.22 -0.11 0.23 -0.11 0.11 0.00 8 1 0.02 0.03 -0.10 0.00 0.11 0.11 -0.23 -0.11 0.22 9 6 0.07 -0.11 -0.04 0.00 0.05 -0.05 0.05 0.05 0.00 10 1 0.07 -0.01 -0.15 0.00 -0.11 0.11 -0.23 0.11 0.22 11 1 -0.13 0.19 0.07 0.22 -0.23 -0.11 0.11 -0.23 -0.22 12 1 0.24 -0.15 -0.24 -0.22 0.11 0.23 -0.11 -0.11 0.00 13 6 -0.10 0.06 -0.02 0.00 0.05 0.05 -0.05 -0.05 0.00 14 1 0.21 -0.15 0.09 0.00 -0.11 -0.11 0.23 -0.11 0.22 15 1 0.02 0.05 -0.13 0.22 -0.23 0.11 -0.11 0.23 -0.22 16 1 -0.16 0.24 -0.25 -0.22 0.11 -0.23 0.11 0.11 0.00 17 7 -0.09 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1077.8248 1184.5251 1184.5251 Red. masses -- 1.1940 1.3048 1.3048 Frc consts -- 0.8172 1.0787 1.0787 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.05 0.03 -0.07 0.04 0.06 -0.01 -0.05 2 1 -0.11 0.00 0.11 0.21 0.24 0.18 -0.09 0.03 0.13 3 1 0.11 0.22 0.23 -0.21 -0.03 -0.15 0.09 0.22 0.20 4 1 -0.23 -0.22 -0.11 -0.10 0.02 -0.18 -0.23 -0.22 -0.13 5 6 0.05 0.00 0.05 -0.03 0.07 0.04 -0.06 0.01 -0.05 6 1 -0.11 0.00 -0.11 -0.21 -0.24 0.18 0.09 -0.03 0.13 7 1 0.11 0.22 -0.23 0.21 0.03 -0.15 -0.09 -0.22 0.20 8 1 -0.23 -0.22 0.11 0.10 -0.02 -0.18 0.23 0.22 -0.13 9 6 -0.05 0.00 -0.05 0.03 0.07 -0.04 0.06 0.01 0.05 10 1 0.23 -0.22 -0.11 -0.10 -0.02 0.18 -0.23 0.22 0.13 11 1 0.11 0.00 0.11 0.21 -0.24 -0.18 -0.09 -0.03 -0.13 12 1 -0.11 0.22 0.23 -0.21 0.03 0.15 0.09 -0.22 -0.20 13 6 -0.05 0.00 0.05 -0.03 -0.07 -0.04 -0.06 -0.01 0.05 14 1 0.23 -0.22 0.11 0.10 0.02 0.18 0.23 -0.22 0.13 15 1 0.11 0.00 -0.11 -0.21 0.24 -0.18 0.09 0.03 -0.13 16 1 -0.11 0.22 -0.23 0.21 -0.03 0.15 -0.09 0.22 -0.20 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 -- 1305.6015 1305.6015 1305.6015 Red. masses -- 2.0671 2.0671 2.0671 Frc consts -- 2.0760 2.0760 2.0760 IR Inten -- 1.0808 1.0808 1.0808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.09 -0.04 0.09 -0.01 0.06 0.01 0.04 2 1 0.26 0.06 -0.14 -0.14 -0.23 -0.24 0.03 0.03 0.10 3 1 -0.15 -0.25 -0.23 0.23 -0.14 0.04 -0.09 0.07 -0.05 4 1 0.16 0.29 -0.01 0.14 0.00 0.27 -0.12 -0.03 -0.12 5 6 -0.04 0.00 0.07 -0.04 0.09 0.01 0.08 0.02 0.07 6 1 -0.12 -0.05 0.03 -0.15 -0.23 0.24 -0.22 -0.04 -0.17 7 1 0.14 0.04 -0.14 0.24 -0.13 -0.05 0.10 0.26 -0.19 8 1 0.04 -0.09 -0.10 0.13 -0.01 -0.27 -0.20 -0.28 0.04 9 6 -0.04 -0.04 0.08 -0.02 0.09 -0.02 0.09 0.03 0.06 10 1 0.07 0.11 -0.19 0.01 -0.11 0.16 -0.23 0.24 0.16 11 1 -0.19 0.13 0.09 0.18 -0.19 -0.09 -0.13 -0.07 -0.26 12 1 0.22 -0.02 -0.16 -0.19 0.01 0.08 -0.02 -0.29 -0.16 13 6 -0.06 -0.01 0.08 -0.02 0.09 0.02 0.07 0.04 0.04 14 1 0.18 -0.26 0.08 0.01 -0.12 -0.16 -0.16 0.00 -0.23 15 1 0.19 0.02 -0.20 0.19 -0.19 0.09 0.12 -0.15 0.19 16 1 -0.07 0.27 -0.21 -0.19 0.01 -0.09 -0.21 -0.10 -0.09 17 7 0.11 0.04 -0.19 0.07 -0.21 0.00 -0.18 -0.06 -0.12 22 23 24 T2 T2 T2 Frequencies -- 1455.5195 1455.5195 1455.5195 Red. masses -- 1.1442 1.1442 1.1442 Frc consts -- 1.4282 1.4282 1.4282 IR Inten -- 5.4540 5.4540 5.4540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.01 -0.02 -0.02 0.03 0.02 0.03 2 1 0.17 0.34 0.15 0.04 0.13 0.08 -0.09 -0.20 -0.09 3 1 0.15 0.16 0.33 0.06 0.08 0.14 -0.12 -0.09 -0.21 4 1 0.33 0.17 0.14 0.12 0.05 0.06 -0.21 -0.09 -0.12 5 6 0.02 0.01 -0.01 -0.04 -0.05 0.04 0.03 0.02 -0.03 6 1 -0.06 -0.10 0.03 0.16 0.36 -0.17 -0.09 -0.19 0.08 7 1 -0.04 -0.03 0.08 0.16 0.18 -0.35 -0.11 -0.08 0.20 8 1 -0.10 -0.06 0.04 0.35 0.17 -0.16 -0.20 -0.08 0.11 9 6 0.02 -0.01 -0.01 -0.03 0.04 0.04 -0.04 0.03 0.04 10 1 -0.12 0.07 0.05 0.28 -0.14 -0.12 0.28 -0.12 -0.15 11 1 -0.07 0.11 0.04 0.13 -0.29 -0.15 0.12 -0.27 -0.12 12 1 -0.05 0.04 0.10 0.12 -0.15 -0.29 0.15 -0.12 -0.28 13 6 -0.04 0.04 -0.04 0.00 0.01 -0.01 -0.03 0.03 -0.04 14 1 0.31 -0.16 0.13 0.06 -0.02 0.03 0.27 -0.11 0.14 15 1 0.16 -0.32 0.15 0.02 -0.07 0.05 0.11 -0.26 0.12 16 1 0.13 -0.15 0.30 0.02 -0.05 0.07 0.14 -0.12 0.27 17 7 -0.02 0.00 -0.03 -0.03 -0.01 0.02 -0.01 0.04 0.00 25 26 27 T1 T1 T1 Frequencies -- 1487.4734 1487.4734 1487.4734 Red. masses -- 1.0437 1.0437 1.0437 Frc consts -- 1.3606 1.3606 1.3606 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.02 0.00 0.02 0.02 -0.02 0.00 2 1 -0.07 0.14 0.19 0.25 0.00 -0.25 -0.19 -0.14 0.07 3 1 0.07 -0.19 -0.14 0.19 -0.07 0.14 -0.25 0.25 0.00 4 1 0.00 -0.26 0.26 -0.14 0.07 -0.18 0.14 0.19 -0.07 5 6 0.00 0.02 0.02 -0.02 0.00 -0.02 -0.02 0.02 0.00 6 1 -0.07 0.14 -0.19 0.25 0.00 0.25 0.19 0.14 0.07 7 1 0.07 -0.19 0.14 0.19 -0.07 -0.14 0.25 -0.25 0.00 8 1 0.00 -0.25 -0.26 -0.14 0.07 0.19 -0.14 -0.19 -0.07 9 6 0.00 -0.02 0.02 0.02 0.00 0.02 -0.02 -0.02 0.00 10 1 0.00 0.25 -0.25 0.14 0.07 -0.19 -0.14 0.19 -0.07 11 1 -0.07 -0.14 -0.19 -0.26 0.00 -0.26 0.19 -0.14 0.07 12 1 0.07 0.19 0.14 -0.19 -0.07 0.14 0.25 0.25 0.00 13 6 0.00 -0.02 -0.02 0.02 0.00 -0.02 0.02 0.02 0.00 14 1 0.00 0.25 0.25 0.14 0.07 0.19 0.14 -0.19 -0.07 15 1 -0.07 -0.14 0.18 -0.25 0.00 0.26 -0.19 0.14 0.07 16 1 0.07 0.19 -0.14 -0.19 -0.07 -0.14 -0.25 -0.25 0.00 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 -- 1502.1955 1502.1955 1511.7935 Red. masses -- 1.0342 1.0342 1.1771 Frc consts -- 1.3750 1.3750 1.5851 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.01 -0.02 0.01 0.04 0.04 0.04 2 1 0.23 -0.03 -0.26 -0.12 -0.17 -0.03 -0.11 -0.24 -0.11 3 1 0.16 -0.02 0.16 -0.21 0.26 0.06 -0.11 -0.11 -0.24 4 1 -0.13 0.10 -0.22 0.11 0.24 -0.14 -0.24 -0.11 -0.11 5 6 0.02 0.00 0.02 -0.01 0.02 0.01 -0.04 -0.04 0.04 6 1 -0.23 0.03 -0.26 0.12 0.17 -0.03 0.11 0.24 -0.11 7 1 -0.16 0.02 0.16 0.21 -0.26 0.06 0.11 0.11 -0.24 8 1 0.13 -0.10 -0.22 -0.11 -0.24 -0.14 0.24 0.11 -0.11 9 6 -0.02 0.00 -0.02 0.01 0.02 -0.01 0.04 -0.04 -0.04 10 1 -0.13 -0.10 0.22 0.11 -0.24 0.14 -0.24 0.11 0.11 11 1 0.23 0.03 0.26 -0.12 0.17 0.03 -0.11 0.24 0.11 12 1 0.16 0.02 -0.16 -0.21 -0.26 -0.06 -0.11 0.11 0.24 13 6 0.02 0.00 -0.02 -0.01 -0.02 -0.01 -0.04 0.04 -0.04 14 1 0.13 0.10 0.22 -0.11 0.24 0.14 0.24 -0.11 0.11 15 1 -0.23 -0.03 0.26 0.12 -0.17 0.03 0.11 -0.24 0.11 16 1 -0.16 -0.02 -0.16 0.21 0.26 -0.06 0.11 -0.11 0.24 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1532.3301 1532.3301 1532.3301 Red. masses -- 1.0580 1.0580 1.0580 Frc consts -- 1.4637 1.4637 1.4637 IR Inten -- 53.3736 53.3736 53.3736 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.02 -0.01 0.00 -0.01 0.01 0.01 2 1 -0.16 0.15 0.30 -0.21 -0.13 0.09 0.17 0.12 -0.05 3 1 -0.06 -0.15 -0.23 -0.23 0.21 -0.03 0.20 -0.17 0.02 4 1 0.08 -0.24 0.31 0.17 0.16 0.01 -0.13 -0.13 0.02 5 6 -0.01 0.00 0.00 0.01 -0.02 -0.01 -0.02 0.01 -0.01 6 1 0.09 -0.01 0.11 -0.05 -0.23 0.16 0.29 0.05 0.25 7 1 0.07 -0.02 -0.06 -0.15 0.29 -0.15 0.26 -0.11 -0.16 8 1 -0.07 0.02 0.09 0.08 0.31 0.24 -0.21 -0.01 0.18 9 6 0.00 0.02 -0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 10 1 0.03 -0.29 0.26 -0.09 0.12 -0.03 -0.21 0.02 0.17 11 1 0.00 0.21 0.20 0.09 -0.09 0.02 0.30 -0.06 0.24 12 1 -0.10 -0.25 -0.17 0.12 0.14 0.01 0.27 0.12 -0.16 13 6 0.02 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.00 14 1 0.19 -0.04 0.14 0.01 0.27 0.28 -0.14 0.15 0.02 15 1 -0.25 0.05 0.21 -0.06 -0.18 0.23 0.18 -0.13 -0.05 16 1 -0.23 -0.12 -0.12 0.04 0.22 -0.19 0.21 0.19 0.02 17 7 0.02 0.03 -0.04 0.01 -0.04 -0.02 -0.05 0.00 -0.02 34 35 36 T2 T2 T2 Frequencies -- 3087.3370 3087.3370 3087.3370 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7859 5.7859 5.7859 IR Inten -- 1.0650 1.0650 1.0650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 2 1 0.15 -0.16 0.15 0.16 -0.17 0.16 -0.17 0.18 -0.17 3 1 0.15 0.15 -0.16 0.17 0.17 -0.18 -0.17 -0.17 0.18 4 1 -0.17 0.16 0.16 -0.17 0.16 0.16 0.18 -0.17 -0.17 5 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 6 1 0.17 -0.18 -0.17 -0.16 0.17 0.16 -0.16 0.17 0.16 7 1 0.17 0.17 0.18 -0.16 -0.16 -0.17 -0.15 -0.15 -0.16 8 1 -0.19 0.18 -0.18 0.17 -0.16 0.16 0.16 -0.15 0.15 9 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 10 1 -0.18 -0.17 -0.17 0.15 0.15 0.15 -0.18 -0.17 -0.17 11 1 0.17 0.18 -0.17 -0.15 -0.15 0.15 0.17 0.18 -0.17 12 1 0.17 -0.17 0.18 -0.15 0.15 -0.16 0.17 -0.17 0.18 13 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 14 1 -0.17 -0.16 0.16 -0.19 -0.18 0.18 -0.17 -0.16 0.16 15 1 0.15 0.16 0.15 0.18 0.19 0.18 0.16 0.17 0.16 16 1 0.15 -0.15 -0.16 0.18 -0.18 -0.19 0.16 -0.16 -0.17 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.6230 3188.6002 3188.6002 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8294 6.6419 6.6419 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.03 -0.03 0.03 0.00 -0.03 2 1 -0.16 0.17 -0.16 0.20 -0.21 0.20 0.01 0.00 0.00 3 1 -0.16 -0.16 0.17 -0.20 -0.20 0.21 -0.20 -0.20 0.21 4 1 0.17 -0.16 -0.16 0.00 0.01 0.00 -0.21 0.20 0.19 5 6 -0.01 -0.01 0.01 0.00 0.03 0.03 0.03 0.00 0.03 6 1 0.16 -0.17 -0.16 0.20 -0.21 -0.20 0.00 0.00 0.01 7 1 0.16 0.16 0.17 -0.20 -0.20 -0.21 -0.20 -0.20 -0.21 8 1 -0.17 0.16 -0.16 0.00 0.01 0.00 -0.21 0.21 -0.20 9 6 0.01 -0.01 -0.01 0.00 -0.03 0.03 -0.03 0.00 -0.03 10 1 0.17 0.16 0.16 0.00 0.00 0.01 0.21 0.20 0.19 11 1 -0.16 -0.17 0.16 0.20 0.21 -0.20 -0.01 0.00 0.00 12 1 -0.16 0.16 -0.17 -0.20 0.20 -0.21 0.20 -0.20 0.21 13 6 -0.01 0.01 -0.01 0.00 -0.03 -0.03 -0.03 0.00 0.03 14 1 -0.17 -0.16 0.16 0.00 0.00 -0.01 0.21 0.21 -0.20 15 1 0.16 0.17 0.16 0.20 0.21 0.20 0.00 0.00 0.01 16 1 0.16 -0.16 -0.17 -0.20 0.20 0.21 0.20 -0.20 -0.21 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 -- 3188.6002 3189.4937 3189.4937 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6419 6.6536 6.6536 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 0.03 0.00 -0.03 0.02 -0.04 0.02 2 1 -0.20 0.21 -0.20 0.00 0.01 -0.01 -0.23 0.24 -0.23 3 1 0.00 -0.01 0.00 -0.19 -0.20 0.21 0.13 0.12 -0.13 4 1 -0.21 0.20 0.21 -0.21 0.21 0.20 -0.11 0.10 0.11 5 6 -0.03 0.03 0.00 -0.03 0.00 -0.03 -0.02 0.04 0.02 6 1 0.20 -0.21 -0.20 0.00 -0.01 -0.01 0.23 -0.24 -0.23 7 1 -0.01 0.00 0.00 0.19 0.20 0.21 -0.13 -0.12 -0.13 8 1 0.21 -0.19 0.20 0.21 -0.21 0.20 0.11 -0.10 0.11 9 6 -0.03 -0.03 0.00 0.03 0.00 0.03 0.02 0.04 -0.02 10 1 0.21 0.20 0.21 -0.21 -0.21 -0.20 -0.11 -0.10 -0.11 11 1 0.20 0.21 -0.20 0.00 -0.01 0.01 -0.23 -0.24 0.23 12 1 0.00 -0.01 0.00 -0.19 0.20 -0.21 0.13 -0.12 0.13 13 6 0.03 0.03 0.00 -0.03 0.00 0.03 -0.02 -0.04 -0.02 14 1 -0.21 -0.19 0.20 0.21 0.21 -0.20 0.11 0.10 -0.11 15 1 -0.20 -0.21 -0.20 0.00 0.01 0.01 0.23 0.24 0.23 16 1 0.01 0.00 0.00 0.19 -0.20 -0.21 -0.13 0.12 0.13 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 -- 3194.3606 3194.3606 3194.3606 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6660 6.6660 6.6660 IR Inten -- 0.7926 0.7926 0.7926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 -0.02 -0.02 0.04 -0.02 0.04 -0.02 2 1 0.11 -0.12 0.12 -0.12 0.12 -0.11 0.23 -0.24 0.23 3 1 0.12 0.13 -0.13 0.23 0.23 -0.24 -0.12 -0.11 0.12 4 1 0.24 -0.22 -0.22 0.12 -0.12 -0.12 0.13 -0.12 -0.13 5 6 -0.04 0.02 -0.02 0.02 0.02 0.04 -0.02 0.04 0.02 6 1 0.11 -0.12 -0.12 0.13 -0.13 -0.12 0.23 -0.24 -0.23 7 1 0.12 0.13 0.13 -0.23 -0.23 -0.24 -0.12 -0.11 -0.12 8 1 0.24 -0.23 0.22 -0.12 0.12 -0.11 0.13 -0.12 0.13 9 6 -0.04 -0.02 -0.02 0.02 -0.02 0.04 0.02 0.04 -0.02 10 1 0.24 0.23 0.23 -0.12 -0.12 -0.12 -0.12 -0.11 -0.12 11 1 0.12 0.13 -0.13 0.12 0.12 -0.11 -0.23 -0.24 0.23 12 1 0.11 -0.12 0.12 -0.23 0.23 -0.24 0.13 -0.12 0.13 13 6 -0.04 -0.02 0.02 -0.02 0.02 0.04 0.02 0.04 0.02 14 1 0.24 0.23 -0.23 0.12 0.12 -0.11 -0.12 -0.11 0.12 15 1 0.12 0.13 0.13 -0.13 -0.13 -0.12 -0.22 -0.24 -0.22 16 1 0.11 -0.12 -0.12 0.23 -0.23 -0.24 0.12 -0.11 -0.12 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 -- 390.90861 390.90861 390.90861 X -0.35144 0.00000 0.93621 Y 0.93621 0.00000 0.35144 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22157 0.22157 0.22157 Rotational constants (GHZ): 4.61679 4.61679 4.61679 Zero-point vibrational energy 431038.0 (Joules/Mol) 103.02057 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.67 421.21 421.21 421.21 520.65 (Kelvin) 520.65 656.46 656.46 656.46 1058.46 1353.25 1353.25 1353.25 1550.75 1550.75 1550.75 1704.27 1704.27 1878.47 1878.47 1878.47 2094.17 2094.17 2094.17 2140.14 2140.14 2140.14 2161.32 2161.32 2175.13 2204.68 2204.68 2204.68 4441.98 4441.98 4441.98 4453.91 4587.68 4587.68 4587.68 4588.96 4588.96 4595.97 4595.97 4595.97 Zero-point correction= 0.164174 (Hartree/Particle) Thermal correction to Energy= 0.170794 Thermal correction to Enthalpy= 0.171738 Thermal correction to Gibbs Free Energy= 0.137626 Sum of electronic and zero-point Energies= -214.017110 Sum of electronic and thermal Energies= -214.010491 Sum of electronic and thermal Enthalpies= -214.009546 Sum of electronic and thermal Free Energies= -214.043658 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.175 24.809 71.794 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.656 Vibrational 105.397 18.848 12.314 Vibration 1 0.633 1.855 2.239 Vibration 2 0.688 1.687 1.458 Vibration 3 0.688 1.687 1.458 Vibration 4 0.688 1.687 1.458 Vibration 5 0.736 1.551 1.114 Vibration 6 0.736 1.551 1.114 Vibration 7 0.814 1.347 0.777 Vibration 8 0.814 1.347 0.777 Vibration 9 0.814 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.497141D-63 -63.303520 -145.761742 Total V=0 0.162551D+13 12.210989 28.116842 Vib (Bot) 0.271986D-74 -74.565454 -171.693303 Vib (Bot) 1 0.106042D+01 0.025476 0.058661 Vib (Bot) 2 0.652239D+00 -0.185593 -0.427344 Vib (Bot) 3 0.652239D+00 -0.185593 -0.427344 Vib (Bot) 4 0.652239D+00 -0.185593 -0.427344 Vib (Bot) 5 0.505882D+00 -0.295951 -0.681452 Vib (Bot) 6 0.505882D+00 -0.295951 -0.681452 Vib (Bot) 7 0.373936D+00 -0.427203 -0.983671 Vib (Bot) 8 0.373936D+00 -0.427203 -0.983671 Vib (Bot) 9 0.373936D+00 -0.427203 -0.983671 Vib (V=0) 0.889315D+01 0.949056 2.185281 Vib (V=0) 1 0.167238D+01 0.223336 0.514249 Vib (V=0) 2 0.132184D+01 0.121178 0.279022 Vib (V=0) 3 0.132184D+01 0.121178 0.279022 Vib (V=0) 4 0.132184D+01 0.121178 0.279022 Vib (V=0) 5 0.121128D+01 0.083244 0.191676 Vib (V=0) 6 0.121128D+01 0.083244 0.191676 Vib (V=0) 7 0.112436D+01 0.050906 0.117216 Vib (V=0) 8 0.112436D+01 0.050906 0.117216 Vib (V=0) 9 0.112436D+01 0.050906 0.117216 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.729085D+04 3.862778 8.894375 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023944 -0.000023944 -0.000023944 2 1 -0.000010668 0.000001739 -0.000010668 3 1 -0.000010668 -0.000010668 0.000001739 4 1 0.000001739 -0.000010668 -0.000010668 5 6 0.000023944 0.000023944 -0.000023944 6 1 0.000010668 -0.000001739 -0.000010668 7 1 0.000010668 0.000010668 0.000001739 8 1 -0.000001739 0.000010668 -0.000010668 9 6 -0.000023944 0.000023944 0.000023944 10 1 0.000001739 0.000010668 0.000010668 11 1 -0.000010668 -0.000001739 0.000010668 12 1 -0.000010668 0.000010668 -0.000001739 13 6 0.000023944 -0.000023944 0.000023944 14 1 -0.000001739 -0.000010668 0.000010668 15 1 0.000010668 0.000001739 0.000010668 16 1 0.000010668 -0.000010668 -0.000001739 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023944 RMS 0.000013754 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 --- 0.00136 0.00347 0.00347 0.00347 0.01078 Eigenvalues --- 0.01078 0.01717 0.01717 0.01717 0.05294 Eigenvalues --- 0.06387 0.06387 0.06387 0.06874 0.06874 Eigenvalues --- 0.06874 0.07909 0.07909 0.10824 0.10824 Eigenvalues --- 0.10824 0.11215 0.11215 0.11215 0.13248 Eigenvalues --- 0.13248 0.19574 0.19574 0.19574 0.23923 Eigenvalues --- 0.42164 0.42164 0.42164 0.61822 0.67043 Eigenvalues --- 0.67043 0.67043 0.77902 0.77902 0.77902 Eigenvalues --- 0.90618 0.90618 0.90618 0.94093 0.94093 Angle between quadratic step and forces= 40.57 degrees. ClnCor: largest displacement from symmetrization is 6.97D-11 for atom 4. 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 1.64698 -0.00002 0.00000 -0.00014 -0.00014 1.64684 Y1 1.64698 -0.00002 0.00000 -0.00014 -0.00014 1.64684 Z1 1.64698 -0.00002 0.00000 -0.00014 -0.00014 1.64684 X2 2.82777 -0.00001 0.00000 -0.00017 -0.00017 2.82760 Y2 0.44047 0.00000 0.00000 -0.00014 -0.00014 0.44033 Z2 2.82777 -0.00001 0.00000 -0.00017 -0.00017 2.82760 X3 2.82777 -0.00001 0.00000 -0.00017 -0.00017 2.82760 Y3 2.82777 -0.00001 0.00000 -0.00017 -0.00017 2.82760 Z3 0.44047 0.00000 0.00000 -0.00014 -0.00014 0.44033 X4 0.44047 0.00000 0.00000 -0.00014 -0.00014 0.44033 Y4 2.82777 -0.00001 0.00000 -0.00017 -0.00017 2.82760 Z4 2.82777 -0.00001 0.00000 -0.00017 -0.00017 2.82760 X5 -1.64698 0.00002 0.00000 0.00014 0.00014 -1.64684 Y5 -1.64698 0.00002 0.00000 0.00014 0.00014 -1.64684 Z5 1.64698 -0.00002 0.00000 -0.00014 -0.00014 1.64684 X6 -2.82777 0.00001 0.00000 0.00017 0.00017 -2.82760 Y6 -0.44047 0.00000 0.00000 0.00014 0.00014 -0.44033 Z6 2.82777 -0.00001 0.00000 -0.00017 -0.00017 2.82760 X7 -2.82777 0.00001 0.00000 0.00017 0.00017 -2.82760 Y7 -2.82777 0.00001 0.00000 0.00017 0.00017 -2.82760 Z7 0.44047 0.00000 0.00000 -0.00014 -0.00014 0.44033 X8 -0.44047 0.00000 0.00000 0.00014 0.00014 -0.44033 Y8 -2.82777 0.00001 0.00000 0.00017 0.00017 -2.82760 Z8 2.82777 -0.00001 0.00000 -0.00017 -0.00017 2.82760 X9 1.64698 -0.00002 0.00000 -0.00014 -0.00014 1.64684 Y9 -1.64698 0.00002 0.00000 0.00014 0.00014 -1.64684 Z9 -1.64698 0.00002 0.00000 0.00014 0.00014 -1.64684 X10 0.44047 0.00000 0.00000 -0.00014 -0.00014 0.44033 Y10 -2.82777 0.00001 0.00000 0.00017 0.00017 -2.82760 Z10 -2.82777 0.00001 0.00000 0.00017 0.00017 -2.82760 X11 2.82777 -0.00001 0.00000 -0.00017 -0.00017 2.82760 Y11 -0.44047 0.00000 0.00000 0.00014 0.00014 -0.44033 Z11 -2.82777 0.00001 0.00000 0.00017 0.00017 -2.82760 X12 2.82777 -0.00001 0.00000 -0.00017 -0.00017 2.82760 Y12 -2.82777 0.00001 0.00000 0.00017 0.00017 -2.82760 Z12 -0.44047 0.00000 0.00000 0.00014 0.00014 -0.44033 X13 -1.64698 0.00002 0.00000 0.00014 0.00014 -1.64684 Y13 1.64698 -0.00002 0.00000 -0.00014 -0.00014 1.64684 Z13 -1.64698 0.00002 0.00000 0.00014 0.00014 -1.64684 X14 -0.44047 0.00000 0.00000 0.00014 0.00014 -0.44033 Y14 2.82777 -0.00001 0.00000 -0.00017 -0.00017 2.82760 Z14 -2.82777 0.00001 0.00000 0.00017 0.00017 -2.82760 X15 -2.82777 0.00001 0.00000 0.00017 0.00017 -2.82760 Y15 0.44047 0.00000 0.00000 -0.00014 -0.00014 0.44033 Z15 -2.82777 0.00001 0.00000 0.00017 0.00017 -2.82760 X16 -2.82777 0.00001 0.00000 0.00017 0.00017 -2.82760 Y16 2.82777 -0.00001 0.00000 -0.00017 -0.00017 2.82760 Z16 -0.44047 0.00000 0.00000 0.00014 0.00014 -0.44033 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 0.000024 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000169 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-3.991753D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-012|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| SDG17|23-May-2019|0||# freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultrafine||N(CH3)4frequency||1,1|C,0.871542,0.871542,0. 871542|H,1.496391,0.233085,1.496391|H,1.496391,1.496391,0.233085|H,0.2 33085,1.496391,1.496391|C,-0.871542,-0.871542,0.871542|H,-1.496391,-0. 233085,1.496391|H,-1.496391,-1.496391,0.233085|H,-0.233085,-1.496391,1 .496391|C,0.871542,-0.871542,-0.871542|H,0.233085,-1.496391,-1.496391| H,1.496391,-0.233085,-1.496391|H,1.496391,-1.496391,-0.233085|C,-0.871 542,0.871542,-0.871542|H,-0.233085,1.496391,-1.496391|H,-1.496391,0.23 3085,-1.496391|H,-1.496391,1.496391,-0.233085|N,0.,0.,0.||Version=EM64 W-G09RevD.01|State=1-A1|HF=-214.1812842|RMSD=7.767e-010|RMSF=1.375e-00 5|ZeroPoint=0.1641737|Thermal=0.1707936|Dipole=0.,0.,0.|DipoleDeriv=0. 1908343,0.1201561,0.1201561,0.1201561,0.1908343,0.1201561,0.1201561,0. 1201561,0.1908343,0.0722896,0.0056949,-0.0366714,0.0445872,0.0052481,0 .0445872,-0.0366714,0.0056949,0.0722896,0.0722896,-0.0366714,0.0056949 ,-0.0366714,0.0722896,0.0056949,0.0445872,0.0445872,0.0052481,0.005248 1,0.0445872,0.0445872,0.0056949,0.0722896,-0.0366714,0.0056949,-0.0366 714,0.0722896,0.1908343,0.1201561,-0.1201561,0.1201561,0.1908343,-0.12 01561,-0.1201561,-0.1201561,0.1908343,0.0722896,0.0056949,0.0366714,0. 0445872,0.0052481,-0.0445872,0.0366714,-0.0056949,0.0722896,0.0722896, -0.0366714,-0.0056949,-0.0366714,0.0722896,-0.0056949,-0.0445872,-0.04 45872,0.0052481,0.0052481,0.0445872,-0.0445872,0.0056949,0.0722896,0.0 366714,-0.0056949,0.0366714,0.0722896,0.1908343,-0.1201561,-0.1201561, -0.1201561,0.1908343,0.1201561,-0.1201561,0.1201561,0.1908343,0.005248 1,-0.0445872,-0.0445872,-0.0056949,0.0722896,-0.0366714,-0.0056949,-0. 0366714,0.0722896,0.0722896,-0.0056949,0.0366714,-0.0445872,0.0052481, 0.0445872,0.0366714,0.0056949,0.0722896,0.0722896,0.0366714,-0.0056949 ,0.0366714,0.0722896,0.0056949,-0.0445872,0.0445872,0.0052481,0.190834 3,-0.1201561,0.1201561,-0.120156,0.1908343,-0.1201561,0.1201561,-0.120 1561,0.1908343,0.0052481,-0.0445872,0.0445872,-0.0056949,0.0722896,0.0 366714,0.0056949,0.0366714,0.0722896,0.0722896,-0.0056949,-0.0366714,- 0.0445872,0.0052481,-0.0445872,-0.0366714,-0.0056949,0.0722896,0.07228 96,0.0366714,0.0056949,0.0366714,0.0722896,-0.0056949,0.0445872,-0.044 5872,0.0052481,-0.3626461,0.,0.,0.,-0.3626461,0.,0.,0.,-0.3626461|Pola r=47.6180898,0.,47.6180897,0.,0.,47.6180897|PG=TD [O(N1),4C3(C1),6SGD( H2)]|NImag=0||0.56648118,-0.07261005,0.56648118,-0.07261005,-0.0726100 5,0.56648118,-0.13827085,0.09200115,-0.08747954,0.14836781,0.10078574, -0.15577758,0.10078574,-0.09925276,0.16205706,-0.08747954,0.09200115,- 0.13827085,0.10076466,-0.09925276,0.14836781,-0.13827085,-0.08747954,0 .09200115,0.01345278,0.01119631,-0.01074339,0.14836781,-0.08747954,-0. 13827085,0.09200115,-0.01074339,-0.00862176,0.00996445,0.10076466,0.14 836781,0.10078574,0.10078574,-0.15577758,0.01119631,0.00774346,-0.0086 2176,-0.09925276,-0.09925276,0.16205706,-0.15577758,0.10078574,0.10078 574,-0.00862176,0.00774346,0.01119631,-0.00862176,0.01119631,0.0077434 6,0.16205706,0.09200115,-0.13827085,-0.08747954,0.00996445,-0.00862176 ,-0.01074339,-0.01074339,0.01345278,0.01119631,-0.09925276,0.14836781, 0.09200115,-0.08747954,-0.13827085,-0.01074339,0.01119631,0.01345278,0 .00996445,-0.01074339,-0.00862176,-0.09925276,0.10076466,0.14836781,-0 .01832159,-0.01948340,0.00866663,0.00034477,-0.00005654,0.00117752,-0. 00138325,-0.00114100,-0.00202932,0.00125452,0.00174749,0.00089825,0.56 648118,-0.01948340,-0.01832159,0.00866663,0.00174749,0.00125452,0.0008 9825,-0.00114100,-0.00138325,-0.00202932,-0.00005654,0.00034477,0.0011 7752,-0.07261005,0.56648118,-0.00866663,-0.00866663,0.01496577,-0.0009 4189,-0.00118397,0.00025409,-0.00338995,-0.00338995,-0.00287430,-0.001 18397,-0.00094189,0.00025409,0.07261005,0.07261005,0.56648118,0.000344 77,0.00174749,0.00094189,-0.00021880,0.00001694,0.00001030,0.00022822, -0.00016444,-0.00030253,-0.00012930,-0.00093945,-0.00014134,-0.1382708 5,0.09200115,0.08747954,0.14836781,-0.00005654,0.00125452,0.00118397,0 .00001694,-0.00017510,-0.00018548,0.00010957,0.00010872,0.00009111,-0. 00025986,-0.00012930,-0.00000134,0.10078574,-0.15577758,-0.10078574,-0 .09925276,0.16205706,-0.00117752,-0.00089825,0.00025409,-0.00001030,0. 00018548,0.00007835,-0.00016502,0.00010476,-0.00004673,0.00000134,0.00 014134,0.00058534,0.08747954,-0.09200115,-0.13827085,-0.10076466,0.099 25276,0.14836781,-0.00138325,-0.00114100,0.00338995,0.00022822,0.00010 957,0.00016502,-0.00018944,-0.00085020,-0.00076697,0.00010872,-0.00016 444,-0.00010476,-0.13827085,-0.08747954,-0.09200115,0.01345278,0.01119 631,0.01074339,0.14836781,-0.00114100,-0.00138325,0.00338995,-0.000164 44,0.00010872,-0.00010476,-0.00085020,-0.00018944,-0.00076697,0.000109 57,0.00022822,0.00016502,-0.08747954,-0.13827085,-0.09200115,-0.010743 39,-0.00862176,-0.00996445,0.10076466,0.14836781,0.00202932,0.00202932 ,-0.00287430,0.00030253,-0.00009111,-0.00004673,0.00076697,0.00076697, 0.00123481,-0.00009111,0.00030253,-0.00004673,-0.10078574,-0.10078574, -0.15577758,-0.01119631,-0.00774346,-0.00862176,0.09925276,0.09925276, 0.16205706,0.00125452,-0.00005654,0.00118397,-0.00012930,-0.00025986,- 0.00000134,0.00010872,0.00010957,0.00009111,-0.00017510,0.00001694,-0. 00018548,-0.15577758,0.10078574,-0.10078574,-0.00862176,0.00774346,-0. 01119631,-0.00862176,0.01119631,-0.00774346,0.16205706,0.00174749,0.00 034477,0.00094189,-0.00093945,-0.00012930,-0.00014134,-0.00016444,0.00 022822,-0.00030253,0.00001694,-0.00021880,0.00001030,0.09200115,-0.138 27085,0.08747954,0.00996445,-0.00862176,0.01074339,-0.01074339,0.01345 278,-0.01119631,-0.09925276,0.14836781,-0.00089825,-0.00117752,0.00025 409,0.00014134,0.00000134,0.00058534,0.00010476,-0.00016502,-0.0000467 3,0.00018548,-0.00001030,0.00007835,-0.09200115,0.08747954,-0.13827085 ,0.01074339,-0.01119631,0.01345278,-0.00996445,0.01074339,-0.00862176, 0.09925276,-0.10076466,0.14836781,0.01496577,-0.00866663,-0.00866663,0 .00025409,-0.00118397,-0.00094189,0.00025409,-0.00094189,-0.00118397,- 0.00287430,-0.00338995,-0.00338995,-0.01832159,0.00866663,0.01948340,- 0.00138325,-0.00202932,0.00114100,0.00034477,0.00117752,0.00005654,0.0 0125452,0.00089825,-0.00174749,0.56648118,0.00866663,-0.01832159,-0.01 948340,0.00089825,0.00125452,0.00174749,0.00117752,0.00034477,-0.00005 654,-0.00202932,-0.00138325,-0.00114100,-0.00866663,0.01496577,0.00866 663,-0.00338995,-0.00287430,0.00338995,-0.00094189,0.00025409,0.001183 97,-0.00118397,0.00025409,0.00094189,0.07261005,0.56648118,0.00866663, -0.01948340,-0.01832159,0.00117752,-0.00005654,0.00034477,0.00089825,0 .00174749,0.00125452,-0.00202932,-0.00114100,-0.00138325,0.01948340,-0 .00866663,-0.01832159,0.00114100,0.00202932,-0.00138325,-0.00174749,-0 .00089825,0.00125452,0.00005654,-0.00117752,0.00034477,0.07261005,-0.0 7261005,0.56648118,-0.00287430,0.00202932,0.00202932,-0.00004673,-0.00 009111,0.00030253,-0.00004673,0.00030253,-0.00009111,0.00123481,0.0007 6697,0.00076697,0.00125452,0.00118397,0.00005654,0.00010872,0.00009111 ,-0.00010957,-0.00012930,-0.00000134,0.00025986,-0.00017510,-0.0001854 8,-0.00001694,-0.15577758,-0.10078574,-0.10078574,0.16205706,0.0033899 5,-0.00138325,-0.00114100,-0.00010476,0.00010872,-0.00016444,0.0001650 2,0.00022822,0.00010957,-0.00076697,-0.00018944,-0.00085020,-0.0008982 5,0.00025409,0.00117752,0.00010476,-0.00004673,0.00016502,0.00014134,0 .00058534,-0.00000134,0.00018548,0.00007835,0.00001030,-0.09200115,-0. 13827085,-0.08747954,0.09925276,0.14836781,0.00338995,-0.00114100,-0.0 0138325,0.00016502,0.00010957,0.00022822,-0.00010476,-0.00016444,0.000 10872,-0.00076697,-0.00085020,-0.00018944,-0.00174749,-0.00094189,0.00 034477,0.00016444,0.00030253,0.00022822,0.00093945,0.00014134,-0.00012 930,-0.00001694,-0.00001030,-0.00021880,-0.09200115,-0.08747954,-0.138 27085,0.09925276,0.10076466,0.14836781,0.00025409,-0.00089825,-0.00117 752,0.00007835,0.00018548,-0.00001030,0.00058534,0.00014134,0.00000134 ,-0.00004673,0.00010476,-0.00016502,-0.00138325,0.00338995,0.00114100, -0.00018944,-0.00076697,0.00085020,0.00022822,0.00016502,-0.00010957,0 .00010872,-0.00010476,0.00016444,-0.13827085,-0.09200115,0.08747954,-0 .00862176,-0.00996445,0.01074339,0.14836781,0.00118397,0.00125452,-0.0 0005654,-0.00018548,-0.00017510,0.00001694,-0.00000134,-0.00012930,-0. 00025986,0.00009111,0.00010872,0.00010957,0.00202932,-0.00287430,-0.00 202932,0.00076697,0.00123481,-0.00076697,0.00030253,-0.00004673,0.0000 9111,-0.00009111,-0.00004673,-0.00030253,-0.10078574,-0.15577758,0.100 78574,-0.00774346,-0.00862176,0.01119631,0.09925276,0.16205706,0.00094 189,0.00174749,0.00034477,0.00001030,0.00001694,-0.00021880,-0.0001413 4,-0.00093945,-0.00012930,-0.00030253,-0.00016444,0.00022822,0.0011410 0,-0.00338995,-0.00138325,0.00085020,0.00076697,-0.00018944,0.00016444 ,0.00010476,0.00010872,-0.00010957,-0.00016502,0.00022822,0.08747954,0 .09200115,-0.13827085,-0.01119631,-0.01074339,0.01345278,-0.10076466,- 0.09925276,0.14836781,0.00025409,-0.00117752,-0.00089825,0.00058534,0. 00000134,0.00014134,0.00007835,-0.00001030,0.00018548,-0.00004673,-0.0 0016502,0.00010476,0.00034477,0.00094189,-0.00174749,0.00022822,-0.000 30253,0.00016444,-0.00021880,0.00001030,-0.00001694,-0.00012930,-0.000 14134,0.00093945,-0.13827085,0.08747954,-0.09200115,-0.00862176,0.0107 4339,-0.00996445,0.01345278,-0.01119631,0.01074339,0.14836781,0.000941 89,0.00034477,0.00174749,-0.00014134,-0.00012930,-0.00093945,0.0000103 0,-0.00021880,0.00001694,-0.00030253,0.00022822,-0.00016444,-0.0011775 2,0.00025409,0.00089825,-0.00016502,-0.00004673,-0.00010476,-0.0000103 0,0.00007835,-0.00018548,0.00000134,0.00058534,-0.00014134,0.08747954, -0.13827085,0.09200115,-0.01119631,0.01345278,-0.01074339,0.01074339,- 0.00862176,0.00996445,-0.10076466,0.14836781,0.00118397,-0.00005654,0. 00125452,-0.00000134,-0.00025986,-0.00012930,-0.00018548,0.00001694,-0 .00017510,0.00009111,0.00010957,0.00010872,0.00005654,-0.00118397,0.00 125452,-0.00010957,-0.00009111,0.00010872,-0.00001694,0.00018548,-0.00 017510,0.00025986,0.00000134,-0.00012930,-0.10078574,0.10078574,-0.155 77758,-0.00774346,0.01119631,-0.00862176,-0.01119631,0.00774346,-0.008 62176,0.09925276,-0.09925276,0.16205706,-0.01832159,0.00866663,-0.0194 8340,-0.00138325,-0.00202932,-0.00114100,0.00034477,0.00117752,-0.0000 5654,0.00125452,0.00089825,0.00174749,0.01496577,-0.00866663,0.0086666 3,0.00025409,-0.00118397,0.00094189,0.00025409,-0.00094189,0.00118397, -0.00287430,-0.00338995,0.00338995,-0.01832159,0.01948340,-0.00866663, 0.00125452,-0.00174749,-0.00089825,0.00034477,0.00005654,-0.00117752,- 0.00138325,0.00114100,0.00202932,0.56648118,-0.00866663,0.01496577,-0. 00866663,-0.00338995,-0.00287430,-0.00338995,-0.00094189,0.00025409,-0 .00118397,-0.00118397,0.00025409,-0.00094189,0.00866663,-0.01832159,0. 01948340,0.00089825,0.00125452,-0.00174749,0.00117752,0.00034477,0.000 05654,-0.00202932,-0.00138325,0.00114100,0.01948340,-0.01832159,0.0086 6663,0.00005654,0.00034477,0.00117752,-0.00174749,0.00125452,0.0008982 5,0.00114100,-0.00138325,-0.00202932,0.07261005,0.56648118,-0.01948340 ,0.00866663,-0.01832159,-0.00114100,-0.00202932,-0.00138325,0.00174749 ,0.00089825,0.00125452,-0.00005654,0.00117752,0.00034477,-0.00866663,0 .01948340,-0.01832159,-0.00117752,0.00005654,0.00034477,-0.00089825,-0 .00174749,0.00125452,0.00202932,0.00114100,-0.00138325,0.00866663,-0.0 0866663,0.01496577,0.00118397,-0.00094189,0.00025409,0.00094189,-0.001 18397,0.00025409,0.00338995,-0.00338995,-0.00287430,-0.07261005,0.0726 1005,0.56648118,0.00125452,0.00118397,-0.00005654,0.00010872,0.0000911 1,0.00010957,-0.00012930,-0.00000134,-0.00025986,-0.00017510,-0.000185 48,0.00001694,-0.00287430,0.00202932,-0.00202932,-0.00004673,-0.000091 11,-0.00030253,-0.00004673,0.00030253,0.00009111,0.00123481,0.00076697 ,-0.00076697,0.00125452,0.00005654,-0.00118397,-0.00017510,-0.00001694 ,0.00018548,-0.00012930,0.00025986,0.00000134,0.00010872,-0.00010957,- 0.00009111,-0.15577758,-0.10078574,0.10078574,0.16205706,-0.00089825,0 .00025409,-0.00117752,0.00010476,-0.00004673,-0.00016502,0.00014134,0. 00058534,0.00000134,0.00018548,0.00007835,-0.00001030,0.00338995,-0.00 138325,0.00114100,-0.00010476,0.00010872,0.00016444,0.00016502,0.00022 822,-0.00010957,-0.00076697,-0.00018944,0.00085020,-0.00174749,0.00034 477,0.00094189,-0.00001694,-0.00021880,0.00001030,0.00093945,-0.000129 30,-0.00014134,0.00016444,0.00022822,-0.00030253,-0.09200115,-0.138270 85,0.08747954,0.09925276,0.14836781,0.00174749,0.00094189,0.00034477,- 0.00016444,-0.00030253,0.00022822,-0.00093945,-0.00014134,-0.00012930, 0.00001694,0.00001030,-0.00021880,-0.00338995,0.00114100,-0.00138325,- 0.00016502,-0.00010957,0.00022822,0.00010476,0.00016444,0.00010872,0.0 0076697,0.00085020,-0.00018944,0.00089825,-0.00117752,0.00025409,-0.00 018548,-0.00001030,0.00007835,-0.00014134,0.00000134,0.00058534,-0.000 10476,-0.00016502,-0.00004673,0.09200115,0.08747954,-0.13827085,-0.099 25276,-0.10076466,0.14836781,-0.00138325,0.00338995,-0.00114100,-0.000 18944,-0.00076697,-0.00085020,0.00022822,0.00016502,0.00010957,0.00010 872,-0.00010476,-0.00016444,0.00025409,-0.00089825,0.00117752,0.000078 35,0.00018548,0.00001030,0.00058534,0.00014134,-0.00000134,-0.00004673 ,0.00010476,0.00016502,0.00034477,-0.00174749,-0.00094189,-0.00012930, 0.00093945,0.00014134,-0.00021880,-0.00001694,-0.00001030,0.00022822,0 .00016444,0.00030253,-0.13827085,-0.09200115,-0.08747954,-0.00862176,- 0.00996445,-0.01074339,0.14836781,0.00202932,-0.00287430,0.00202932,0. 00076697,0.00123481,0.00076697,0.00030253,-0.00004673,-0.00009111,-0.0 0009111,-0.00004673,0.00030253,0.00118397,0.00125452,0.00005654,-0.000 18548,-0.00017510,-0.00001694,-0.00000134,-0.00012930,0.00025986,0.000 09111,0.00010872,-0.00010957,0.00005654,0.00125452,0.00118397,0.000259 86,-0.00012930,-0.00000134,-0.00001694,-0.00017510,-0.00018548,-0.0001 0957,0.00010872,0.00009111,-0.10078574,-0.15577758,-0.10078574,-0.0077 4346,-0.00862176,-0.01119631,0.09925276,0.16205706,-0.00114100,0.00338 995,-0.00138325,-0.00085020,-0.00076697,-0.00018944,-0.00016444,-0.000 10476,0.00010872,0.00010957,0.00016502,0.00022822,-0.00094189,-0.00174 749,0.00034477,-0.00001030,-0.00001694,-0.00021880,0.00014134,0.000939 45,-0.00012930,0.00030253,0.00016444,0.00022822,0.00117752,-0.00089825 ,0.00025409,-0.00000134,0.00014134,0.00058534,0.00001030,0.00018548,0. 00007835,0.00016502,0.00010476,-0.00004673,-0.08747954,-0.09200115,-0. 13827085,0.01119631,0.01074339,0.01345278,0.10076466,0.09925276,0.1483 6781,0.00034477,0.00094189,0.00174749,0.00022822,-0.00030253,-0.000164 44,-0.00021880,0.00001030,0.00001694,-0.00012930,-0.00014134,-0.000939 45,0.00025409,-0.00117752,0.00089825,0.00058534,0.00000134,-0.00014134 ,0.00007835,-0.00001030,-0.00018548,-0.00004673,-0.00016502,-0.0001047 6,-0.00138325,0.00114100,-0.00338995,0.00010872,0.00016444,0.00010476, 0.00022822,-0.00010957,-0.00016502,-0.00018944,0.00085020,0.00076697,- 0.13827085,0.08747954,0.09200115,-0.00862176,0.01074339,0.00996445,0.0 1345278,-0.01119631,-0.01074339,0.14836781,-0.00117752,0.00025409,-0.0 0089825,-0.00016502,-0.00004673,0.00010476,-0.00001030,0.00007835,0.00 018548,0.00000134,0.00058534,0.00014134,0.00094189,0.00034477,-0.00174 749,-0.00014134,-0.00012930,0.00093945,0.00001030,-0.00021880,-0.00001 694,-0.00030253,0.00022822,0.00016444,0.00114100,-0.00138325,0.0033899 5,-0.00010957,0.00022822,0.00016502,0.00016444,0.00010872,-0.00010476, 0.00085020,-0.00018944,-0.00076697,0.08747954,-0.13827085,-0.09200115, -0.01119631,0.01345278,0.01074339,0.01074339,-0.00862176,-0.00996445,- 0.10076466,0.14836781,-0.00005654,0.00118397,0.00125452,0.00010957,0.0 0009111,0.00010872,0.00001694,-0.00018548,-0.00017510,-0.00025986,-0.0 0000134,-0.00012930,-0.00118397,0.00005654,0.00125452,0.00000134,0.000 25986,-0.00012930,0.00018548,-0.00001694,-0.00017510,-0.00009111,-0.00 010957,0.00010872,-0.00202932,0.00202932,-0.00287430,0.00009111,0.0003 0253,-0.00004673,-0.00030253,-0.00009111,-0.00004673,-0.00076697,0.000 76697,0.00123481,0.10078574,-0.10078574,-0.15577758,0.00774346,-0.0111 9631,-0.00862176,0.01119631,-0.00774346,-0.00862176,-0.09925276,0.0992 5276,0.16205706,-0.11055046,-0.01923320,-0.01923320,-0.01478819,-0.016 18689,-0.01253515,-0.01478818,-0.01253515,-0.01618689,0.01057932,0.009 58658,0.00958658,-0.11055046,-0.01923320,0.01923320,-0.01478818,-0.016 18689,0.01253514,-0.01478819,-0.01253515,0.01618689,0.01057932,0.00958 658,-0.00958658,-0.11055046,0.01923320,0.01923320,0.01057932,-0.009586 58,-0.00958658,-0.01478819,0.01618689,0.01253515,-0.01478819,0.0125351 5,0.01618689,-0.11055046,0.01923320,-0.01923320,0.01057932,-0.00958658 ,0.00958658,-0.01478818,0.01618689,-0.01253514,-0.01478819,0.01253515, -0.01618689,0.51819006,-0.01923320,-0.11055046,-0.01923320,0.00958658, 0.01057932,0.00958658,-0.01253515,-0.01478819,-0.01618689,-0.01618689, -0.01478819,-0.01253515,-0.01923320,-0.11055046,0.01923320,0.00958658, 0.01057932,-0.00958658,-0.01253515,-0.01478819,0.01618689,-0.01618689, -0.01478819,0.01253515,0.01923320,-0.11055046,-0.01923320,0.01618689,- 0.01478819,-0.01253515,-0.00958658,0.01057932,0.00958658,0.01253515,-0 .01478819,-0.01618689,0.01923320,-0.11055046,0.01923320,0.01618689,-0. 01478819,0.01253515,-0.00958658,0.01057932,-0.00958658,0.01253515,-0.0 1478819,0.01618689,0.,0.51819006,-0.01923320,-0.01923320,-0.11055046,- 0.01253515,-0.01618689,-0.01478819,0.00958658,0.00958658,0.01057932,-0 .01618689,-0.01253515,-0.01478819,0.01923320,0.01923320,-0.11055046,0. 01253515,0.01618689,-0.01478818,-0.00958658,-0.00958658,0.01057932,0.0 1618689,0.01253515,-0.01478819,0.01923320,-0.01923320,-0.11055046,0.01 618689,-0.01253515,-0.01478818,0.01253515,-0.01618689,-0.01478819,-0.0 0958658,0.00958658,0.01057932,-0.01923320,0.01923320,-0.11055046,-0.01 618689,0.01253515,-0.01478818,-0.01253515,0.01618689,-0.01478819,0.009 58658,-0.00958658,0.01057932,0.,0.,0.51819006||0.00002394,0.00002394,0 .00002394,0.00001067,-0.00000174,0.00001067,0.00001067,0.00001067,-0.0 0000174,-0.00000174,0.00001067,0.00001067,-0.00002394,-0.00002394,0.00 002394,-0.00001067,0.00000174,0.00001067,-0.00001067,-0.00001067,-0.00 000174,0.00000174,-0.00001067,0.00001067,0.00002394,-0.00002394,-0.000 02394,-0.00000174,-0.00001067,-0.00001067,0.00001067,0.00000174,-0.000 01067,0.00001067,-0.00001067,0.00000174,-0.00002394,0.00002394,-0.0000 2394,0.00000174,0.00001067,-0.00001067,-0.00001067,-0.00000174,-0.0000 1067,-0.00001067,0.00001067,0.00000174,0.,0.,0.|||@ YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 16:58:27 2019.