Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8492. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ly617\Desktop\2ndYrLab\N(CH3)4\LY_N(CH3)4_FREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=grid=ultr afine ---------------------------------------------------------------------- 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=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------- N(CH3)4+ frequency and MOs -------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87154 0.87154 0.87154 H 1.49641 1.49641 0.23308 H 0.23308 1.49641 1.49641 H 1.49641 0.23308 1.49641 C -0.87154 -0.87154 0.87154 H -1.49641 -0.23308 1.49641 H -1.49641 -1.49641 0.23308 H -0.23308 -1.49641 1.49641 C -0.87154 0.87154 -0.87154 H -0.23308 1.49641 -1.49641 H -1.49641 0.23308 -1.49641 H -1.49641 1.49641 -0.23308 C 0.87154 -0.87154 -0.87154 H 1.49641 -1.49641 -0.23308 H 0.23308 -1.49641 -1.49641 H 1.49641 -0.23308 -1.49641 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 0.871544 0.871544 0.871544 2 1 0 1.496407 1.496407 0.233082 3 1 0 0.233082 1.496407 1.496407 4 1 0 1.496407 0.233082 1.496407 5 6 0 -0.871544 -0.871544 0.871544 6 1 0 -1.496407 -0.233082 1.496407 7 1 0 -1.496407 -1.496407 0.233082 8 1 0 -0.233082 -1.496407 1.496407 9 6 0 -0.871544 0.871544 -0.871544 10 1 0 -0.233082 1.496407 -1.496407 11 1 0 -1.496407 0.233082 -1.496407 12 1 0 -1.496407 1.496407 -0.233082 13 6 0 0.871544 -0.871544 -0.871544 14 1 0 1.496407 -1.496407 -0.233082 15 1 0 0.233082 -1.496407 -1.496407 16 1 0 1.496407 -0.233082 -1.496407 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090202 0.000000 3 H 1.090202 1.786611 0.000000 4 H 1.090202 1.786611 1.786611 0.000000 5 C 2.465099 3.409108 2.686605 2.686605 0.000000 6 H 2.686605 3.680225 2.445867 3.028902 1.090202 7 H 3.409108 4.232478 3.680225 3.680225 1.090202 8 H 2.686605 3.680225 3.028902 2.445867 1.090202 9 C 2.465099 2.686605 2.686605 3.409108 2.465099 10 H 2.686605 2.445867 3.028902 3.680225 3.409108 11 H 3.409108 3.680225 3.680225 4.232478 2.686605 12 H 2.686605 3.028902 2.445867 3.680225 2.686605 13 C 2.465099 2.686605 3.409108 2.686605 2.465099 14 H 2.686605 3.028902 3.680225 2.445867 2.686605 15 H 3.409108 3.680225 4.232478 3.680225 2.686605 16 H 2.686605 2.445867 3.680225 3.028902 3.409108 17 N 1.509558 2.129036 2.129036 2.129036 1.509558 6 7 8 9 10 6 H 0.000000 7 H 1.786611 0.000000 8 H 1.786611 1.786611 0.000000 9 C 2.686605 2.686605 3.409108 0.000000 10 H 3.680225 3.680225 4.232478 1.090202 0.000000 11 H 3.028902 2.445867 3.680225 1.090202 1.786611 12 H 2.445867 3.028902 3.680225 1.090202 1.786611 13 C 3.409108 2.686605 2.686605 2.465099 2.686605 14 H 3.680225 3.028902 2.445867 3.409108 3.680225 15 H 3.680225 2.445867 3.028902 2.686605 3.028902 16 H 4.232478 3.680225 3.680225 2.686605 2.445867 17 N 2.129036 2.129036 2.129036 1.509558 2.129036 11 12 13 14 15 11 H 0.000000 12 H 1.786611 0.000000 13 C 2.686605 3.409108 0.000000 14 H 3.680225 4.232478 1.090202 0.000000 15 H 2.445867 3.680225 1.090202 1.786611 0.000000 16 H 3.028902 3.680225 1.090202 1.786611 1.786611 17 N 2.129036 2.129036 1.509558 2.129036 2.129036 16 17 16 H 0.000000 17 N 2.129036 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 0.871544 0.871544 0.871544 2 1 0 1.496407 1.496407 0.233082 3 1 0 0.233082 1.496407 1.496407 4 1 0 1.496407 0.233082 1.496407 5 6 0 -0.871544 -0.871544 0.871544 6 1 0 -1.496407 -0.233082 1.496407 7 1 0 -1.496407 -1.496407 0.233082 8 1 0 -0.233082 -1.496407 1.496407 9 6 0 -0.871544 0.871544 -0.871544 10 1 0 -0.233082 1.496407 -1.496407 11 1 0 -1.496407 0.233082 -1.496407 12 1 0 -1.496407 1.496407 -0.233082 13 6 0 0.871544 -0.871544 -0.871544 14 1 0 1.496407 -1.496407 -0.233082 15 1 0 0.233082 -1.496407 -1.496407 16 1 0 1.496407 -0.233082 -1.496407 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6167393 4.6167393 4.6167393 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 213.0753892567 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) = -214.181284158 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 4.28D-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 2.58D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-11 1.08D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.70D-14 4.21D-08. InvSVY: IOpt=1 It= 1 EMax= 9.24D-16 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 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19636 -0.92551 -0.92551 -0.92551 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62245 -0.62245 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -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 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03885 0.03885 Alpha virt. eigenvalues -- 0.03885 0.29163 0.29163 0.29163 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37125 0.44843 0.44843 0.44843 Alpha virt. eigenvalues -- 0.54822 0.54822 0.54822 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67851 0.67851 0.67851 0.67959 Alpha virt. eigenvalues -- 0.73000 0.73118 0.73118 0.73118 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77914 0.77914 0.77914 1.03592 Alpha virt. eigenvalues -- 1.03592 1.27487 1.27487 1.27487 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30282 1.58808 1.61869 1.61869 Alpha virt. eigenvalues -- 1.61869 1.63902 1.63902 1.69267 1.69267 Alpha virt. eigenvalues -- 1.69267 1.82224 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86847 1.86847 1.86847 1.90596 1.91314 Alpha virt. eigenvalues -- 1.91314 1.91314 1.92354 1.92354 2.10500 Alpha virt. eigenvalues -- 2.10500 2.10500 2.21818 2.21818 2.21818 Alpha virt. eigenvalues -- 2.40713 2.40713 2.44137 2.44137 2.44137 Alpha virt. eigenvalues -- 2.47225 2.47833 2.47833 2.47833 2.66401 Alpha virt. eigenvalues -- 2.66401 2.66401 2.71252 2.71252 2.75258 Alpha virt. eigenvalues -- 2.75258 2.75258 2.95972 3.03753 3.03753 Alpha virt. eigenvalues -- 3.03753 3.20518 3.20518 3.20518 3.23319 Alpha virt. eigenvalues -- 3.23319 3.23319 3.32437 3.32437 3.96303 Alpha virt. eigenvalues -- 4.31120 4.33170 4.33170 4.33170 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64879 -10.41436 -10.41436 -10.41436 -10.41434 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 4 2PY -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 5 2PZ -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00002 0.00002 0.00160 -0.00018 8 3PY 0.00004 0.00002 0.00160 0.00002 -0.00018 9 3PZ 0.00004 0.00160 0.00002 0.00002 -0.00018 10 4XX 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 11 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 13 4XY 0.00010 0.00003 -0.00008 -0.00008 0.00001 14 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 15 4YZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 16 2 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 17 2S -0.00004 0.00196 0.00096 0.00096 0.00108 18 3PX 0.00004 0.00002 0.00009 -0.00002 0.00004 19 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 20 3PZ 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 21 3 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 22 2S -0.00004 0.00096 0.00096 0.00196 0.00108 23 3PX 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 24 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 25 3PZ 0.00004 -0.00002 0.00009 0.00002 0.00004 26 4 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 27 2S -0.00004 0.00096 0.00196 0.00096 0.00108 28 3PX 0.00004 0.00009 0.00002 -0.00002 0.00004 29 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 30 3PZ 0.00004 -0.00002 0.00002 0.00009 0.00004 31 5 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 32 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 33 2PX 0.00016 0.00021 -0.00021 -0.00037 0.00021 34 2PY 0.00016 0.00021 -0.00037 -0.00021 0.00021 35 2PZ -0.00016 -0.00037 0.00021 0.00021 -0.00021 36 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 37 3PX -0.00004 -0.00002 0.00002 0.00160 0.00018 38 3PY -0.00004 -0.00002 0.00160 0.00002 0.00018 39 3PZ 0.00004 0.00160 -0.00002 -0.00002 -0.00018 40 4XX 0.00010 -0.00436 0.00436 0.00445 -0.00457 41 4YY 0.00010 -0.00436 0.00445 0.00436 -0.00457 42 4ZZ 0.00010 -0.00445 0.00436 0.00436 -0.00457 43 4XY 0.00010 0.00003 0.00008 0.00008 0.00001 44 4XZ -0.00010 0.00008 0.00003 -0.00008 -0.00001 45 4YZ -0.00010 0.00008 -0.00008 0.00003 -0.00001 46 6 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 47 2S -0.00004 0.00096 -0.00196 -0.00096 0.00108 48 3PX -0.00004 -0.00009 0.00002 -0.00002 -0.00004 49 3PY -0.00002 0.00008 -0.00011 -0.00008 0.00003 50 3PZ 0.00004 -0.00002 -0.00002 -0.00009 0.00004 51 7 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 52 2S -0.00004 0.00196 -0.00096 -0.00096 0.00108 53 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 54 3PY -0.00004 -0.00002 -0.00002 0.00009 -0.00004 55 3PZ 0.00002 -0.00011 0.00008 0.00008 -0.00003 56 8 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 57 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 58 3PX -0.00002 0.00008 -0.00008 -0.00011 0.00003 59 3PY -0.00004 -0.00009 -0.00002 0.00002 -0.00004 60 3PZ 0.00004 -0.00002 -0.00009 -0.00002 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0.00027 0.00001 0.00001 -0.00004 101 102 103 104 105 101 4YY 0.00056 102 4ZZ 0.00007 0.00056 103 4XY 0.00000 0.00000 0.00150 104 4XZ 0.00000 0.00000 0.00000 0.00150 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 106 14 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 107 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 108 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 109 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 110 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 111 15 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 112 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 113 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 114 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 115 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 116 16 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 117 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 118 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 119 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 120 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 121 17 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00062 0.00062 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 107 108 109 110 106 14 H 1S 0.21393 107 2S 0.09196 0.10133 108 3PX 0.00000 0.00000 0.00026 109 3PY 0.00000 0.00000 0.00000 0.00026 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 111 15 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 112 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 113 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 117 2S -0.00527 -0.01262 0.00000 0.00009 0.00008 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09196 0.10133 113 3PX 0.00000 0.00000 0.00021 114 3PY 0.00000 0.00000 0.00000 0.00026 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 116 16 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 117 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 118 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09196 0.10133 118 3PX 0.00000 0.00000 0.00026 119 3PY 0.00000 0.00000 0.00000 0.00021 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40081 123 2PX 0.00000 0.00000 0.53109 124 2PY 0.00000 0.00000 0.00000 0.53109 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53109 126 3S -0.03896 0.38783 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15965 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15965 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15965 130 4XX -0.00068 -0.00459 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00459 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00459 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64214 127 3PX 0.00000 0.18061 128 3PY 0.00000 0.00000 0.18061 129 3PZ 0.00000 0.00000 0.00000 0.18061 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00118 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00006 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00006 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00118 132 4ZZ -0.00006 0.00118 133 4XY 0.00000 0.00000 0.00136 134 4XZ 0.00000 0.00000 0.00000 0.00136 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.69692 4 2PY 0.69692 5 2PZ 0.69692 6 3S 0.60783 7 3PX 0.27017 8 3PY 0.27017 9 3PZ 0.27017 10 4XX -0.01202 11 4YY -0.01202 12 4ZZ -0.01202 13 4XY 0.01188 14 4XZ 0.01188 15 4YZ 0.01188 16 2 H 1S 0.52576 17 2S 0.28076 18 3PX 0.00421 19 3PY 0.00421 20 3PZ 0.00345 21 3 H 1S 0.52576 22 2S 0.28076 23 3PX 0.00345 24 3PY 0.00421 25 3PZ 0.00421 26 4 H 1S 0.52576 27 2S 0.28076 28 3PX 0.00421 29 3PY 0.00345 30 3PZ 0.00421 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69692 34 2PY 0.69692 35 2PZ 0.69692 36 3S 0.60783 37 3PX 0.27017 38 3PY 0.27017 39 3PZ 0.27017 40 4XX -0.01202 41 4YY -0.01202 42 4ZZ -0.01202 43 4XY 0.01188 44 4XZ 0.01188 45 4YZ 0.01188 46 6 H 1S 0.52576 47 2S 0.28076 48 3PX 0.00421 49 3PY 0.00345 50 3PZ 0.00421 51 7 H 1S 0.52576 52 2S 0.28076 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52576 57 2S 0.28076 58 3PX 0.00345 59 3PY 0.00421 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69692 64 2PY 0.69692 65 2PZ 0.69692 66 3S 0.60783 67 3PX 0.27017 68 3PY 0.27017 69 3PZ 0.27017 70 4XX -0.01202 71 4YY -0.01202 72 4ZZ -0.01202 73 4XY 0.01188 74 4XZ 0.01188 75 4YZ 0.01188 76 10 H 1S 0.52576 77 2S 0.28076 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52576 82 2S 0.28076 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52576 87 2S 0.28076 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.69692 94 2PY 0.69692 95 2PZ 0.69692 96 3S 0.60783 97 3PX 0.27017 98 3PY 0.27017 99 3PZ 0.27017 100 4XX -0.01202 101 4YY -0.01202 102 4ZZ -0.01202 103 4XY 0.01188 104 4XZ 0.01188 105 4YZ 0.01188 106 14 H 1S 0.52576 107 2S 0.28076 108 3PX 0.00421 109 3PY 0.00421 110 3PZ 0.00345 111 15 H 1S 0.52576 112 2S 0.28076 113 3PX 0.00345 114 3PY 0.00421 115 3PZ 0.00421 116 16 H 1S 0.52576 117 2S 0.28076 118 3PX 0.00421 119 3PY 0.00345 120 3PZ 0.00421 121 17 N 1S 1.99176 122 2S 0.77961 123 2PX 0.82465 124 2PY 0.82465 125 2PZ 0.82465 126 3S 0.88683 127 3PX 0.41433 128 3PY 0.41433 129 3PZ 0.41433 130 4XX -0.00508 131 4YY -0.00508 132 4ZZ -0.00508 133 4XY 0.01243 134 4XZ 0.01243 135 4YZ 0.01243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928657 0.390113 0.390113 0.390113 -0.045902 -0.002988 2 H 0.390113 0.499900 -0.023036 -0.023036 0.003860 0.000010 3 H 0.390113 -0.023036 0.499900 -0.023036 -0.002988 0.003155 4 H 0.390113 -0.023036 -0.023036 0.499900 -0.002988 -0.000389 5 C -0.045902 0.003860 -0.002988 -0.002988 4.928657 0.390113 6 H -0.002988 0.000010 0.003155 -0.000389 0.390113 0.499900 7 H 0.003860 -0.000192 0.000010 0.000010 0.390113 -0.023036 8 H -0.002988 0.000010 -0.000389 0.003155 0.390113 -0.023036 9 C -0.045902 -0.002988 -0.002988 0.003860 -0.045902 -0.002988 10 H -0.002988 0.003155 -0.000389 0.000010 0.003860 0.000010 11 H 0.003860 0.000010 0.000010 -0.000192 -0.002988 -0.000389 12 H -0.002988 -0.000389 0.003155 0.000010 -0.002988 0.003155 13 C -0.045902 -0.002988 0.003860 -0.002988 -0.045902 0.003860 14 H -0.002988 -0.000389 0.000010 0.003155 -0.002988 0.000010 15 H 0.003860 0.000010 -0.000192 0.000010 -0.002988 0.000010 16 H -0.002988 0.003155 0.000010 -0.000389 0.003860 -0.000192 17 N 0.240644 -0.028836 -0.028836 -0.028836 0.240644 -0.028836 7 8 9 10 11 12 1 C 0.003860 -0.002988 -0.045902 -0.002988 0.003860 -0.002988 2 H -0.000192 0.000010 -0.002988 0.003155 0.000010 -0.000389 3 H 0.000010 -0.000389 -0.002988 -0.000389 0.000010 0.003155 4 H 0.000010 0.003155 0.003860 0.000010 -0.000192 0.000010 5 C 0.390113 0.390113 -0.045902 0.003860 -0.002988 -0.002988 6 H -0.023036 -0.023036 -0.002988 0.000010 -0.000389 0.003155 7 H 0.499900 -0.023036 -0.002988 0.000010 0.003155 -0.000389 8 H -0.023036 0.499900 0.003860 -0.000192 0.000010 0.000010 9 C -0.002988 0.003860 4.928657 0.390113 0.390113 0.390113 10 H 0.000010 -0.000192 0.390113 0.499900 -0.023036 -0.023036 11 H 0.003155 0.000010 0.390113 -0.023036 0.499900 -0.023036 12 H -0.000389 0.000010 0.390113 -0.023036 -0.023036 0.499900 13 C -0.002988 -0.002988 -0.045902 -0.002988 -0.002988 0.003860 14 H -0.000389 0.003155 0.003860 0.000010 0.000010 -0.000192 15 H 0.003155 -0.000389 -0.002988 -0.000389 0.003155 0.000010 16 H 0.000010 0.000010 -0.002988 0.003155 -0.000389 0.000010 17 N -0.028836 -0.028836 0.240644 -0.028836 -0.028836 -0.028836 13 14 15 16 17 1 C -0.045902 -0.002988 0.003860 -0.002988 0.240644 2 H -0.002988 -0.000389 0.000010 0.003155 -0.028836 3 H 0.003860 0.000010 -0.000192 0.000010 -0.028836 4 H -0.002988 0.003155 0.000010 -0.000389 -0.028836 5 C -0.045902 -0.002988 -0.002988 0.003860 0.240644 6 H 0.003860 0.000010 0.000010 -0.000192 -0.028836 7 H -0.002988 -0.000389 0.003155 0.000010 -0.028836 8 H -0.002988 0.003155 -0.000389 0.000010 -0.028836 9 C -0.045902 0.003860 -0.002988 -0.002988 0.240644 10 H -0.002988 0.000010 -0.000389 0.003155 -0.028836 11 H -0.002988 0.000010 0.003155 -0.000389 -0.028836 12 H 0.003860 -0.000192 0.000010 0.000010 -0.028836 13 C 4.928657 0.390113 0.390113 0.390113 0.240644 14 H 0.390113 0.499900 -0.023036 -0.023036 -0.028836 15 H 0.390113 -0.023036 0.499900 -0.023036 -0.028836 16 H 0.390113 -0.023036 -0.023036 0.499900 -0.028836 17 N 0.240644 -0.028836 -0.028836 -0.028836 6.780647 Mulliken charges: 1 1 C -0.195585 2 H 0.181628 3 H 0.181628 4 H 0.181628 5 C -0.195585 6 H 0.181628 7 H 0.181628 8 H 0.181628 9 C -0.195585 10 H 0.181628 11 H 0.181628 12 H 0.181628 13 C -0.195585 14 H 0.181628 15 H 0.181628 16 H 0.181628 17 N -0.397192 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349298 5 C 0.349298 9 C 0.349298 13 C 0.349298 17 N -0.397192 APT charges: 1 1 C 0.190844 2 H 0.049940 3 H 0.049940 4 H 0.049940 5 C 0.190844 6 H 0.049940 7 H 0.049940 8 H 0.049940 9 C 0.190844 10 H 0.049940 11 H 0.049940 12 H 0.049940 13 C 0.190844 14 H 0.049940 15 H 0.049940 16 H 0.049940 17 N -0.362660 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340665 5 C 0.340665 9 C 0.340665 13 C 0.340665 17 N -0.362660 Electronic spatial extent (au): = 447.1737 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= -25.8372 YY= -25.8372 ZZ= -25.8372 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.9857 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1147 YYYY= -181.1147 ZZZZ= -181.1147 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9895 XXZZ= -53.9895 YYZZ= -53.9895 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130753892567D+02 E-N=-9.116110378493D+02 KE= 2.120105946203D+02 Symmetry A KE= 8.621749090097D+01 Symmetry B1 KE= 4.193103457309D+01 Symmetry B2 KE= 4.193103457309D+01 Symmetry B3 KE= 4.193103457309D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648792 21.960541 2 (T2)--O -10.414357 15.884884 3 (T2)--O -10.414357 15.884884 4 (T2)--O -10.414357 15.884884 5 (A1)--O -10.414338 15.880953 6 (A1)--O -1.196362 1.779366 7 (T2)--O -0.925514 1.425028 8 (T2)--O -0.925514 1.425028 9 (T2)--O -0.925514 1.425028 10 (A1)--O -0.807441 1.477543 11 (T2)--O -0.698917 1.209724 12 (T2)--O -0.698917 1.209724 13 (T2)--O -0.698917 1.209724 14 (E)--O -0.622450 1.005171 15 (E)--O -0.622450 1.005171 16 (T1)--O -0.580342 1.123449 17 (T1)--O -0.580342 1.123449 18 (T1)--O -0.580342 1.123449 19 (T2)--O -0.579319 1.322432 20 (T2)--O -0.579319 1.322432 21 (T2)--O -0.579319 1.322432 22 (A1)--V -0.133036 1.098031 23 (A1)--V -0.068671 1.893990 24 (T2)--V -0.066640 1.237637 25 (T2)--V -0.066640 1.237637 26 (T2)--V -0.066640 1.237637 27 (T2)--V -0.026332 1.422703 28 (T2)--V -0.026332 1.422703 29 (T2)--V -0.026332 1.422703 30 (E)--V -0.011620 0.925557 31 (E)--V -0.011620 0.925557 32 (T2)--V -0.004282 1.250572 33 (T2)--V -0.004282 1.250572 34 (T2)--V -0.004282 1.250572 35 (T1)--V 0.038855 1.082426 36 (T1)--V 0.038855 1.082426 37 (T1)--V 0.038855 1.082426 38 (T2)--V 0.291635 1.860468 39 (T2)--V 0.291635 1.860468 40 (T2)--V 0.291635 1.860468 41 (E)--V 0.296800 1.612257 42 (E)--V 0.296800 1.612257 43 (A1)--V 0.371249 2.561430 44 (T2)--V 0.448429 1.799554 45 (T2)--V 0.448429 1.799554 46 (T2)--V 0.448429 1.799554 47 (T2)--V 0.548220 2.690045 48 (T2)--V 0.548220 2.690045 49 (T2)--V 0.548220 2.690045 50 (T1)--V 0.624800 2.184528 51 (T1)--V 0.624800 2.184528 52 (T1)--V 0.624800 2.184528 53 (T1)--V 0.678507 2.039013 54 (T1)--V 0.678507 2.039013 55 (T1)--V 0.678507 2.039013 56 (A1)--V 0.679594 2.465214 57 (A1)--V 0.730000 2.008313 58 (T2)--V 0.731179 2.542686 59 (T2)--V 0.731179 2.542686 60 (T2)--V 0.731179 2.542686 61 (E)--V 0.738262 2.409699 62 (E)--V 0.738262 2.409699 63 (T2)--V 0.779136 2.514938 64 (T2)--V 0.779136 2.514938 65 (T2)--V 0.779136 2.514938 66 (E)--V 1.035916 2.366741 67 (E)--V 1.035916 2.366741 68 (T2)--V 1.274869 2.475784 69 (T2)--V 1.274869 2.475784 70 (T2)--V 1.274869 2.475784 71 (T1)--V 1.302821 2.559880 72 (T1)--V 1.302821 2.559880 73 (T1)--V 1.302821 2.559880 74 (A1)--V 1.588083 3.270679 75 (T2)--V 1.618689 3.118611 76 (T2)--V 1.618689 3.118611 77 (T2)--V 1.618689 3.118611 78 (E)--V 1.639023 2.948429 79 (E)--V 1.639023 2.948429 80 (T2)--V 1.692673 3.372159 81 (T2)--V 1.692673 3.372159 82 (T2)--V 1.692673 3.372159 83 (T1)--V 1.822243 2.892486 84 (T1)--V 1.822243 2.892486 85 (T1)--V 1.822243 2.892486 86 (A2)--V 1.836581 2.834222 87 (T2)--V 1.868472 3.234570 88 (T2)--V 1.868472 3.234570 89 (T2)--V 1.868472 3.234570 90 (A1)--V 1.905955 3.698321 91 (T1)--V 1.913138 3.202413 92 (T1)--V 1.913138 3.202413 93 (T1)--V 1.913138 3.202413 94 (E)--V 1.923541 3.138701 95 (E)--V 1.923541 3.138701 96 (T2)--V 2.104997 3.465407 97 (T2)--V 2.104997 3.465407 98 (T2)--V 2.104997 3.465407 99 (T1)--V 2.218175 3.347257 100 (T1)--V 2.218175 3.347257 101 (T1)--V 2.218175 3.347257 102 (E)--V 2.407132 3.679532 103 (E)--V 2.407132 3.679532 104 (T2)--V 2.441367 3.627589 105 (T2)--V 2.441367 3.627589 106 (T2)--V 2.441367 3.627589 107 (A1)--V 2.472253 3.568494 108 (T2)--V 2.478327 3.769309 109 (T2)--V 2.478327 3.769309 110 (T2)--V 2.478327 3.769309 111 (T1)--V 2.664005 3.788351 112 (T1)--V 2.664005 3.788351 113 (T1)--V 2.664005 3.788351 114 (E)--V 2.712517 4.020339 115 (E)--V 2.712517 4.020339 116 (T2)--V 2.752585 4.201461 117 (T2)--V 2.752585 4.201461 118 (T2)--V 2.752585 4.201461 119 (A1)--V 2.959723 4.909426 120 (T2)--V 3.037529 4.951139 121 (T2)--V 3.037529 4.951139 122 (T2)--V 3.037529 4.951139 123 (T1)--V 3.205181 5.056423 124 (T1)--V 3.205181 5.056423 125 (T1)--V 3.205181 5.056423 126 (T2)--V 3.233188 5.098812 127 (T2)--V 3.233188 5.098812 128 (T2)--V 3.233188 5.098812 129 (E)--V 3.324373 5.146909 130 (E)--V 3.324373 5.146909 131 (A1)--V 3.963033 10.540514 132 (A1)--V 4.311200 10.095470 133 (T2)--V 4.331704 10.115312 134 (T2)--V 4.331704 10.115312 135 (T2)--V 4.331704 10.115312 Total kinetic energy from orbitals= 2.120105946203D+02 Exact polarizability: 47.619 0.000 47.619 0.000 0.000 47.619 Approx polarizability: 63.546 0.000 63.546 0.000 0.000 63.546 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N(CH3)4+ frequency and MOs Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29168 2 C 1 S Val( 2S) 1.11524 -0.47643 3 C 1 S Ryd( 3S) 0.00132 1.10842 4 C 1 S Ryd( 4S) 0.00001 4.13153 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 2.26500 12 C 1 dxz Ryd( 3d) 0.00114 2.26500 13 C 1 dyz Ryd( 3d) 0.00114 2.26500 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85417 15 C 1 dz2 Ryd( 3d) 0.00017 1.85417 16 H 2 S Val( 1S) 0.72993 -0.09194 17 H 2 S Ryd( 2S) 0.00050 0.47457 18 H 2 px Ryd( 2p) 0.00019 2.37452 19 H 2 py Ryd( 2p) 0.00019 2.37452 20 H 2 pz Ryd( 2p) 0.00012 2.35335 21 H 3 S Val( 1S) 0.72993 -0.09194 22 H 3 S Ryd( 2S) 0.00050 0.47457 23 H 3 px Ryd( 2p) 0.00012 2.35335 24 H 3 py Ryd( 2p) 0.00019 2.37452 25 H 3 pz Ryd( 2p) 0.00019 2.37452 26 H 4 S Val( 1S) 0.72993 -0.09194 27 H 4 S Ryd( 2S) 0.00050 0.47457 28 H 4 px Ryd( 2p) 0.00019 2.37452 29 H 4 py Ryd( 2p) 0.00012 2.35335 30 H 4 pz Ryd( 2p) 0.00019 2.37452 31 C 5 S Cor( 1S) 1.99947 -10.29168 32 C 5 S Val( 2S) 1.11524 -0.47643 33 C 5 S Ryd( 3S) 0.00132 1.10842 34 C 5 S Ryd( 4S) 0.00001 4.13153 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 2.26500 42 C 5 dxz Ryd( 3d) 0.00114 2.26500 43 C 5 dyz Ryd( 3d) 0.00114 2.26500 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85417 45 C 5 dz2 Ryd( 3d) 0.00017 1.85417 46 H 6 S Val( 1S) 0.72993 -0.09194 47 H 6 S Ryd( 2S) 0.00050 0.47457 48 H 6 px Ryd( 2p) 0.00019 2.37452 49 H 6 py Ryd( 2p) 0.00012 2.35335 50 H 6 pz Ryd( 2p) 0.00019 2.37452 51 H 7 S Val( 1S) 0.72993 -0.09194 52 H 7 S Ryd( 2S) 0.00050 0.47457 53 H 7 px Ryd( 2p) 0.00019 2.37452 54 H 7 py Ryd( 2p) 0.00019 2.37452 55 H 7 pz Ryd( 2p) 0.00012 2.35335 56 H 8 S Val( 1S) 0.72993 -0.09194 57 H 8 S Ryd( 2S) 0.00050 0.47457 58 H 8 px Ryd( 2p) 0.00012 2.35335 59 H 8 py Ryd( 2p) 0.00019 2.37452 60 H 8 pz Ryd( 2p) 0.00019 2.37452 61 C 9 S Cor( 1S) 1.99947 -10.29168 62 C 9 S Val( 2S) 1.11524 -0.47643 63 C 9 S Ryd( 3S) 0.00132 1.10842 64 C 9 S Ryd( 4S) 0.00001 4.13153 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 2.26500 72 C 9 dxz Ryd( 3d) 0.00114 2.26500 73 C 9 dyz Ryd( 3d) 0.00114 2.26500 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85417 75 C 9 dz2 Ryd( 3d) 0.00017 1.85417 76 H 10 S Val( 1S) 0.72993 -0.09194 77 H 10 S Ryd( 2S) 0.00050 0.47457 78 H 10 px Ryd( 2p) 0.00012 2.35335 79 H 10 py Ryd( 2p) 0.00019 2.37452 80 H 10 pz Ryd( 2p) 0.00019 2.37452 81 H 11 S Val( 1S) 0.72993 -0.09194 82 H 11 S Ryd( 2S) 0.00050 0.47457 83 H 11 px Ryd( 2p) 0.00019 2.37452 84 H 11 py Ryd( 2p) 0.00012 2.35335 85 H 11 pz Ryd( 2p) 0.00019 2.37452 86 H 12 S Val( 1S) 0.72993 -0.09194 87 H 12 S Ryd( 2S) 0.00050 0.47457 88 H 12 px Ryd( 2p) 0.00019 2.37452 89 H 12 py Ryd( 2p) 0.00019 2.37452 90 H 12 pz Ryd( 2p) 0.00012 2.35335 91 C 13 S Cor( 1S) 1.99947 -10.29168 92 C 13 S Val( 2S) 1.11524 -0.47643 93 C 13 S Ryd( 3S) 0.00132 1.10842 94 C 13 S Ryd( 4S) 0.00001 4.13153 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 2.26500 102 C 13 dxz Ryd( 3d) 0.00114 2.26500 103 C 13 dyz Ryd( 3d) 0.00114 2.26500 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85417 105 C 13 dz2 Ryd( 3d) 0.00017 1.85417 106 H 14 S Val( 1S) 0.72993 -0.09194 107 H 14 S Ryd( 2S) 0.00050 0.47457 108 H 14 px Ryd( 2p) 0.00019 2.37452 109 H 14 py Ryd( 2p) 0.00019 2.37452 110 H 14 pz Ryd( 2p) 0.00012 2.35335 111 H 15 S Val( 1S) 0.72993 -0.09194 112 H 15 S Ryd( 2S) 0.00050 0.47457 113 H 15 px Ryd( 2p) 0.00012 2.35335 114 H 15 py Ryd( 2p) 0.00019 2.37452 115 H 15 pz Ryd( 2p) 0.00019 2.37452 116 H 16 S Val( 1S) 0.72993 -0.09194 117 H 16 S Ryd( 2S) 0.00050 0.47457 118 H 16 px Ryd( 2p) 0.00019 2.37452 119 H 16 py Ryd( 2p) 0.00012 2.35335 120 H 16 pz Ryd( 2p) 0.00019 2.37452 121 N 17 S Cor( 1S) 1.99950 -14.47977 122 N 17 S Val( 2S) 1.25390 -0.81914 123 N 17 S Ryd( 3S) 0.00062 1.57271 124 N 17 S Ryd( 4S) 0.00000 3.84400 125 N 17 px Val( 2p) 1.34527 -0.49705 126 N 17 px Ryd( 3p) 0.00024 0.77525 127 N 17 py Val( 2p) 1.34527 -0.49705 128 N 17 py Ryd( 3p) 0.00024 0.77525 129 N 17 pz Val( 2p) 1.34527 -0.49705 130 N 17 pz Ryd( 3p) 0.00024 0.77525 131 N 17 dxy Ryd( 3d) 0.00106 2.14118 132 N 17 dxz Ryd( 3d) 0.00106 2.14118 133 N 17 dyz Ryd( 3d) 0.00106 2.14118 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 -0.48341 1.99947 4.46945 0.01449 6.48341 H 2 0.26906 0.00000 0.72993 0.00100 0.73094 H 3 0.26906 0.00000 0.72993 0.00100 0.73094 H 4 0.26906 0.00000 0.72993 0.00100 0.73094 C 5 -0.48341 1.99947 4.46945 0.01449 6.48341 H 6 0.26906 0.00000 0.72993 0.00100 0.73094 H 7 0.26906 0.00000 0.72993 0.00100 0.73094 H 8 0.26906 0.00000 0.72993 0.00100 0.73094 C 9 -0.48341 1.99947 4.46945 0.01449 6.48341 H 10 0.26906 0.00000 0.72993 0.00100 0.73094 H 11 0.26906 0.00000 0.72993 0.00100 0.73094 H 12 0.26906 0.00000 0.72993 0.00100 0.73094 C 13 -0.48341 1.99947 4.46945 0.01449 6.48341 H 14 0.26906 0.00000 0.72993 0.00100 0.73094 H 15 0.26906 0.00000 0.72993 0.00100 0.73094 H 16 0.26906 0.00000 0.72993 0.00100 0.73094 N 17 -0.29513 1.99950 5.28972 0.00591 7.29513 ======================================================================= * 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 0.4843 0.0069 -0.5152 0.0245 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0245 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 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 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -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 0.4843 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 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0245 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 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 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 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 0.0179 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%)d50.73( 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 0.0293 -0.0203 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 -0.0203 0.0293 0.0293 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 0.0293 -0.0203 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 0.0179 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%)d50.73( 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 0.0179 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%)d50.73( 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 0.0179 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%)d50.73( 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 0.0293 -0.0293 0.0203 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 -0.0203 -0.0293 -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 0.0203 -0.0293 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%)d16.33( 94.23%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2394 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%)d16.33( 94.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2394 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%)d16.33( 94.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2394 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 -0.4843 -0.0069 0.5152 -0.0245 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 121. (0.00458) 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 0.5152 -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 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 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 -0.4843 -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 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)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 -0.4843 -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 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 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 -0.5152 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 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 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 -0.5152 0.0245 0.4843 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)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 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 13 - 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 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.98 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 /129. BD*( 1) C 9 - H 11 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 /135. BD*( 1) C 13 - 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 /131. BD*( 1) C 9 - 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 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 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 /134. BD*( 1) C 13 - H 16 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 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - 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 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.98 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 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.94 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 /121. BD*( 1) C 1 - H 3 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 /124. BD*( 1) C 5 - H 6 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 127(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71140 135(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),129(v),133(v) 88(v),66(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71140 135(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 131(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90679 23(v),120(v),128(v),134(v) 66(v),88(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71140 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71140 123(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),126(v),132(v) 44(v),22(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71140 131(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 127(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90679 67(v),121(v),124(v),130(v) 22(v),44(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29154 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29154 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29154 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29154 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 0.69100 23. RY*( 2) C 1 0.00304 0.69100 24. RY*( 3) C 1 0.00145 0.91445 25. RY*( 4) C 1 0.00027 0.83220 26. RY*( 5) C 1 0.00001 2.16122 27. RY*( 6) C 1 0.00001 2.16113 28. RY*( 7) C 1 0.00001 2.15985 29. RY*( 8) C 1 0.00001 1.83147 30. RY*( 9) C 1 0.00001 1.83145 31. RY*( 10) C 1 0.00000 3.88484 32. RY*( 1) H 2 0.00050 0.46986 33. RY*( 2) H 2 0.00006 2.17026 34. RY*( 3) H 2 0.00005 2.15979 35. RY*( 4) H 2 0.00000 2.77203 36. RY*( 1) H 3 0.00050 0.46986 37. RY*( 2) H 3 0.00006 2.17026 38. RY*( 3) H 3 0.00005 2.15979 39. RY*( 4) H 3 0.00000 2.77203 40. RY*( 1) H 4 0.00050 0.46986 41. RY*( 2) H 4 0.00006 2.17026 42. RY*( 3) H 4 0.00005 2.15979 43. RY*( 4) H 4 0.00000 2.77203 44. RY*( 1) C 5 0.00304 0.69100 45. RY*( 2) C 5 0.00304 0.69100 46. RY*( 3) C 5 0.00145 0.91445 47. RY*( 4) C 5 0.00027 0.83220 48. RY*( 5) C 5 0.00001 2.16122 49. RY*( 6) C 5 0.00001 2.16113 50. RY*( 7) C 5 0.00001 2.15985 51. RY*( 8) C 5 0.00001 1.83147 52. RY*( 9) C 5 0.00001 1.83145 53. RY*( 10) C 5 0.00000 3.88484 54. RY*( 1) H 6 0.00050 0.46986 55. RY*( 2) H 6 0.00006 2.17026 56. RY*( 3) H 6 0.00005 2.15979 57. RY*( 4) H 6 0.00000 2.77203 58. RY*( 1) H 7 0.00050 0.46986 59. RY*( 2) H 7 0.00006 2.17026 60. RY*( 3) H 7 0.00005 2.15979 61. RY*( 4) H 7 0.00000 2.77203 62. RY*( 1) H 8 0.00050 0.46986 63. RY*( 2) H 8 0.00006 2.17026 64. RY*( 3) H 8 0.00005 2.15979 65. RY*( 4) H 8 0.00000 2.77203 66. RY*( 1) C 9 0.00304 0.69100 67. RY*( 2) C 9 0.00304 0.69100 68. RY*( 3) C 9 0.00145 0.91445 69. RY*( 4) C 9 0.00027 0.83220 70. RY*( 5) C 9 0.00001 2.16122 71. RY*( 6) C 9 0.00001 2.16113 72. RY*( 7) C 9 0.00001 2.15985 73. RY*( 8) C 9 0.00001 1.83147 74. RY*( 9) C 9 0.00001 1.83145 75. RY*( 10) C 9 0.00000 3.88484 76. RY*( 1) H 10 0.00050 0.46986 77. RY*( 2) H 10 0.00006 2.17026 78. RY*( 3) H 10 0.00005 2.15979 79. RY*( 4) H 10 0.00000 2.77203 80. RY*( 1) H 11 0.00050 0.46986 81. RY*( 2) H 11 0.00006 2.17026 82. RY*( 3) H 11 0.00005 2.15979 83. RY*( 4) H 11 0.00000 2.77203 84. RY*( 1) H 12 0.00050 0.46986 85. RY*( 2) H 12 0.00006 2.17026 86. RY*( 3) H 12 0.00005 2.15979 87. RY*( 4) H 12 0.00000 2.77203 88. RY*( 1) C 13 0.00304 0.69100 89. RY*( 2) C 13 0.00304 0.69100 90. RY*( 3) C 13 0.00145 0.91445 91. RY*( 4) C 13 0.00027 0.83220 92. RY*( 5) C 13 0.00001 2.16122 93. RY*( 6) C 13 0.00001 2.16113 94. RY*( 7) C 13 0.00001 2.15985 95. RY*( 8) C 13 0.00001 1.83147 96. RY*( 9) C 13 0.00001 1.83145 97. RY*( 10) C 13 0.00000 3.88484 98. RY*( 1) H 14 0.00050 0.46986 99. RY*( 2) H 14 0.00006 2.17026 100. RY*( 3) H 14 0.00005 2.15979 101. RY*( 4) H 14 0.00000 2.77203 102. RY*( 1) H 15 0.00050 0.46986 103. RY*( 2) H 15 0.00006 2.17026 104. RY*( 3) H 15 0.00005 2.15979 105. RY*( 4) H 15 0.00000 2.77203 106. RY*( 1) H 16 0.00050 0.46986 107. RY*( 2) H 16 0.00006 2.17026 108. RY*( 3) H 16 0.00005 2.15979 109. RY*( 4) H 16 0.00000 2.77203 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 2.12405 114. RY*( 5) N 17 0.00058 2.12405 115. RY*( 6) N 17 0.00058 2.12405 116. RY*( 7) N 17 0.00022 0.79011 117. RY*( 8) N 17 0.00022 0.79011 118. RY*( 9) N 17 0.00022 0.79011 119. RY*( 10) N 17 0.00000 3.84401 120. BD*( 1) C 1 - H 2 0.00458 0.27778 121. BD*( 1) C 1 - H 3 0.00458 0.27778 122. BD*( 1) C 1 - H 4 0.00458 0.27778 123. BD*( 1) C 1 - N 17 0.01803 0.06145 124. BD*( 1) C 5 - H 6 0.00458 0.27778 125. BD*( 1) C 5 - H 7 0.00458 0.27778 126. BD*( 1) C 5 - H 8 0.00458 0.27778 127. BD*( 1) C 5 - N 17 0.01803 0.06145 128. BD*( 1) C 9 - H 10 0.00458 0.27778 129. BD*( 1) C 9 - H 11 0.00458 0.27778 130. BD*( 1) C 9 - H 12 0.00458 0.27778 131. BD*( 1) C 9 - N 17 0.01803 0.06145 132. BD*( 1) C 13 - H 14 0.00458 0.27778 133. BD*( 1) C 13 - H 15 0.00458 0.27778 134. BD*( 1) C 13 - H 16 0.00458 0.27778 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 --- -0.0009 -0.0006 -0.0003 22.9947 22.9947 22.9947 Low frequencies --- 189.2288 293.0077 293.0077 Diagonal vibrational polarizability: 1.3985254 1.3985254 1.3985254 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 -- 189.2288 293.0064 293.0064 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0213 0.0523 0.0523 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.00 2 1 -0.20 0.20 0.00 -0.01 0.01 0.04 -0.30 0.30 0.00 3 1 0.00 -0.20 0.20 -0.02 -0.03 0.03 -0.02 -0.28 0.28 4 1 0.20 0.00 -0.20 -0.01 -0.02 0.01 0.28 0.02 -0.28 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 6 1 -0.20 0.00 -0.20 -0.01 -0.02 -0.02 0.28 0.02 0.28 7 1 0.20 -0.20 0.00 -0.01 0.01 -0.04 -0.30 0.30 0.00 8 1 0.00 0.20 0.20 -0.02 -0.03 -0.03 -0.02 -0.28 -0.28 9 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 -0.02 10 1 0.00 -0.20 -0.20 0.02 -0.28 -0.28 0.02 -0.01 -0.01 11 1 -0.20 0.00 0.20 -0.28 0.02 0.28 0.03 -0.02 -0.03 12 1 0.20 0.20 0.00 0.30 0.30 0.00 -0.01 -0.01 -0.04 13 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.02 14 1 -0.20 -0.20 0.00 0.30 0.30 0.00 -0.01 -0.01 0.04 15 1 0.00 0.20 -0.20 0.02 -0.28 0.28 0.02 -0.01 0.01 16 1 0.20 0.00 0.20 -0.28 0.02 -0.28 0.03 -0.02 0.03 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 293.0064 361.8903 361.8903 Red. masses -- 1.0331 2.3481 2.3481 Frc consts -- 0.0523 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 -0.02 0.02 0.00 -0.12 0.12 0.00 -0.07 -0.07 0.14 2 1 0.18 -0.18 0.00 -0.17 0.17 0.00 0.01 0.01 0.30 3 1 -0.03 0.22 -0.21 -0.26 0.08 -0.09 -0.15 -0.15 0.14 4 1 -0.22 0.03 0.21 -0.08 0.26 0.09 -0.15 -0.15 0.14 5 6 0.02 -0.02 0.00 0.12 -0.12 0.00 0.07 0.07 0.14 6 1 0.21 -0.03 0.21 0.08 -0.26 0.09 0.15 0.15 0.14 7 1 -0.18 0.18 0.00 0.17 -0.17 0.00 -0.01 -0.01 0.30 8 1 0.03 -0.21 -0.21 0.26 -0.08 -0.09 0.15 0.15 0.14 9 6 -0.02 -0.02 0.00 0.12 0.12 0.00 0.07 -0.07 -0.14 10 1 -0.03 -0.22 -0.21 0.26 0.08 0.09 0.15 -0.15 -0.14 11 1 -0.22 -0.03 0.21 0.08 0.26 -0.09 0.15 -0.15 -0.14 12 1 0.18 0.18 0.00 0.17 0.17 0.00 -0.01 0.01 -0.30 13 6 0.02 0.02 0.00 -0.12 -0.12 0.00 -0.07 0.07 -0.14 14 1 -0.18 -0.18 0.00 -0.17 -0.17 0.00 0.01 -0.01 -0.30 15 1 0.03 0.21 -0.21 -0.26 -0.08 0.09 -0.15 0.15 -0.14 16 1 0.21 0.03 0.21 -0.08 -0.26 -0.09 -0.15 0.15 -0.14 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 456.2907 456.2907 456.2907 Red. masses -- 2.3676 2.3676 2.3676 Frc consts -- 0.2904 0.2904 0.2904 IR Inten -- 0.2524 0.2524 0.2524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 -0.15 0.09 -0.09 0.00 -0.11 -0.11 0.02 2 1 -0.13 -0.13 -0.28 0.17 -0.17 0.00 -0.01 -0.01 0.23 3 1 0.01 0.01 -0.15 0.30 -0.03 0.14 -0.20 -0.21 0.03 4 1 0.01 0.01 -0.15 0.03 -0.30 -0.14 -0.21 -0.20 0.03 5 6 -0.06 -0.06 0.16 0.09 -0.09 0.00 0.11 0.11 0.02 6 1 0.02 0.02 0.15 0.03 -0.30 0.14 0.21 0.20 0.03 7 1 -0.13 -0.13 0.29 0.17 -0.17 0.00 0.01 0.01 0.22 8 1 0.02 0.02 0.15 0.30 -0.03 -0.14 0.20 0.21 0.03 9 6 0.09 0.09 0.00 -0.06 0.06 -0.15 -0.11 0.11 0.02 10 1 0.30 0.03 0.14 0.02 -0.02 -0.15 -0.20 0.21 0.03 11 1 0.02 0.30 -0.14 0.02 -0.02 -0.15 -0.21 0.20 0.03 12 1 0.17 0.17 0.00 -0.13 0.13 -0.28 -0.01 0.00 0.22 13 6 0.09 0.09 0.00 -0.06 0.06 0.15 0.11 -0.11 0.02 14 1 0.17 0.17 0.00 -0.13 0.13 0.28 0.00 -0.01 0.22 15 1 0.30 0.02 -0.14 0.02 -0.01 0.15 0.20 -0.21 0.03 16 1 0.03 0.30 0.14 0.01 -0.02 0.15 0.21 -0.20 0.03 17 7 -0.11 -0.10 0.00 -0.10 0.11 0.00 0.00 0.00 -0.15 10 11 12 A1 T2 T2 Frequencies -- 735.6616 940.5721 940.5721 Red. masses -- 4.0044 2.6883 2.6883 Frc consts -- 1.2769 1.4012 1.4012 IR Inten -- 0.0000 21.7883 21.7883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 0.07 0.07 0.00 0.12 0.12 0.15 2 1 -0.15 -0.15 -0.14 0.23 0.23 0.30 0.03 0.03 -0.03 3 1 -0.14 -0.15 -0.15 -0.12 -0.14 0.01 0.11 0.15 0.11 4 1 -0.15 -0.14 -0.15 -0.14 -0.12 0.01 0.15 0.11 0.11 5 6 0.15 0.15 -0.15 -0.12 -0.12 0.08 0.07 0.07 -0.12 6 1 0.15 0.14 -0.15 0.03 0.04 0.06 0.20 0.16 -0.09 7 1 0.15 0.15 -0.14 -0.21 -0.21 0.24 -0.10 -0.10 0.19 8 1 0.14 0.15 -0.15 0.04 0.03 0.06 0.16 0.20 -0.09 9 6 0.15 -0.15 0.15 0.11 -0.08 0.04 -0.01 -0.07 0.01 10 1 0.14 -0.15 0.15 -0.15 0.12 -0.03 0.22 -0.11 0.22 11 1 0.15 -0.14 0.15 -0.04 0.01 0.10 -0.15 0.27 -0.20 12 1 0.15 -0.15 0.14 0.19 -0.24 0.27 0.15 0.02 0.08 13 6 -0.15 0.15 0.15 -0.08 0.11 0.04 -0.07 -0.01 0.01 14 1 -0.15 0.15 0.14 -0.24 0.19 0.27 0.02 0.15 0.08 15 1 -0.14 0.15 0.15 0.01 -0.04 0.10 0.27 -0.15 -0.20 16 1 -0.15 0.14 0.15 0.12 -0.15 -0.03 -0.11 0.22 0.22 17 7 0.00 0.00 0.00 0.05 0.05 -0.23 -0.16 -0.16 -0.07 13 14 15 T2 T1 T1 Frequencies -- 940.5721 1077.8752 1077.8752 Red. masses -- 2.6883 1.1940 1.1940 Frc consts -- 1.4012 0.8173 0.8173 IR Inten -- 21.7883 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 0.04 0.02 -0.06 -0.02 0.04 -0.03 2 1 0.09 -0.09 0.00 0.18 0.24 0.30 0.16 0.02 0.13 3 1 0.26 0.14 0.22 -0.21 -0.24 -0.06 0.08 -0.02 0.14 4 1 -0.14 -0.26 -0.22 -0.18 -0.08 0.06 -0.16 -0.21 -0.14 5 6 -0.04 0.04 0.00 0.04 0.02 0.06 -0.02 0.04 0.03 6 1 -0.14 -0.26 0.22 -0.18 -0.08 -0.06 -0.16 -0.21 0.14 7 1 0.09 -0.09 0.00 0.18 0.24 -0.30 0.16 0.02 -0.13 8 1 0.26 0.14 -0.22 -0.21 -0.24 0.06 0.08 -0.02 -0.14 9 6 0.10 -0.10 0.14 -0.04 -0.02 0.03 0.02 -0.04 -0.06 10 1 0.14 -0.19 0.10 0.21 -0.16 0.14 -0.08 0.18 0.06 11 1 0.19 -0.14 0.10 0.02 0.08 -0.14 -0.24 0.21 -0.06 12 1 -0.04 0.04 -0.12 -0.02 0.16 -0.13 0.24 -0.18 0.30 13 6 0.10 -0.10 -0.14 -0.04 -0.02 -0.03 0.02 -0.04 0.06 14 1 -0.04 0.04 0.12 -0.02 0.16 0.13 0.24 -0.18 -0.30 15 1 0.14 -0.19 -0.10 0.21 -0.16 -0.14 -0.08 0.18 -0.06 16 1 0.19 -0.14 -0.10 0.02 0.08 0.14 -0.24 0.21 0.06 17 7 -0.17 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1077.8752 1184.5642 1184.5642 Red. masses -- 1.1940 1.3048 1.3048 Frc consts -- 0.8173 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 -0.05 0.00 0.03 0.03 -0.07 -0.06 0.06 0.00 2 1 -0.11 0.11 0.00 0.20 0.20 0.25 0.11 -0.11 0.00 3 1 -0.23 -0.11 -0.22 -0.12 -0.19 0.00 0.21 0.11 0.23 4 1 0.11 0.23 0.22 -0.19 -0.12 0.00 -0.11 -0.21 -0.23 5 6 -0.05 0.05 0.00 -0.03 -0.03 -0.07 0.06 -0.06 0.00 6 1 -0.11 -0.23 0.22 0.19 0.12 0.00 0.11 0.21 -0.23 7 1 0.11 -0.11 0.00 -0.20 -0.20 0.25 -0.11 0.11 0.00 8 1 0.23 0.11 -0.22 0.12 0.19 0.00 -0.21 -0.11 0.23 9 6 0.05 0.05 0.00 -0.03 0.03 0.07 0.06 0.06 0.00 10 1 -0.23 0.11 -0.22 0.12 -0.19 0.00 -0.21 0.11 -0.23 11 1 0.11 -0.23 0.22 0.19 -0.12 0.00 0.11 -0.21 0.23 12 1 -0.11 -0.11 0.00 -0.20 0.20 -0.25 -0.11 -0.11 0.00 13 6 -0.05 -0.05 0.00 0.03 -0.03 0.07 -0.06 -0.06 0.00 14 1 0.11 0.11 0.00 0.20 -0.20 -0.25 0.11 0.11 0.00 15 1 0.23 -0.11 -0.22 -0.12 0.19 0.00 0.21 -0.11 -0.23 16 1 -0.11 0.23 0.22 -0.19 0.12 0.00 -0.11 0.21 0.23 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.6169 1305.6169 1305.6169 Red. masses -- 2.0669 2.0669 2.0669 Frc consts -- 2.0759 2.0759 2.0759 IR Inten -- 1.0813 1.0813 1.0813 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 0.00 -0.03 -0.03 0.10 0.05 0.05 0.01 2 1 -0.21 0.21 0.00 -0.20 -0.20 -0.24 0.06 0.06 0.03 3 1 -0.20 -0.08 -0.28 0.09 0.26 -0.07 -0.09 -0.10 0.02 4 1 0.08 0.20 0.28 0.26 0.09 -0.07 -0.10 -0.09 0.02 5 6 0.08 -0.08 0.00 0.00 0.00 0.09 0.06 0.06 0.04 6 1 0.08 0.20 -0.28 -0.17 -0.03 -0.05 -0.22 -0.12 -0.05 7 1 -0.21 0.21 0.00 0.14 0.14 -0.19 0.16 0.16 -0.15 8 1 -0.20 -0.08 0.28 -0.03 -0.17 -0.05 -0.12 -0.22 -0.05 9 6 0.06 -0.06 -0.02 -0.03 -0.01 0.09 0.07 0.08 0.03 10 1 -0.11 0.17 0.04 0.12 -0.24 0.01 -0.18 0.01 -0.29 11 1 -0.17 0.11 0.04 0.20 -0.01 -0.14 0.13 -0.21 0.25 12 1 0.11 -0.11 0.09 -0.11 0.22 -0.21 -0.25 -0.15 -0.06 13 6 0.06 -0.06 0.02 -0.01 -0.03 0.09 0.08 0.07 0.03 14 1 0.11 -0.11 -0.09 0.22 -0.11 -0.21 -0.15 -0.25 -0.06 15 1 -0.11 0.17 -0.04 -0.01 0.20 -0.14 -0.21 0.13 0.25 16 1 -0.17 0.11 -0.04 -0.24 0.12 0.01 0.01 -0.18 -0.29 17 7 -0.16 0.16 0.00 0.04 0.04 -0.21 -0.15 -0.15 -0.06 22 23 24 T2 T2 T2 Frequencies -- 1455.5532 1455.5532 1455.5532 Red. masses -- 1.1442 1.1442 1.1442 Frc consts -- 1.4282 1.4282 1.4282 IR Inten -- 5.4541 5.4541 5.4541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 0.00 0.00 0.00 -0.03 -0.03 -0.02 2 1 0.17 0.17 0.36 -0.02 0.02 0.00 0.10 0.10 0.21 3 1 0.35 0.15 0.17 -0.01 0.00 -0.02 0.22 0.12 0.09 4 1 0.15 0.35 0.17 0.00 0.01 0.02 0.12 0.22 0.09 5 6 -0.04 -0.04 0.04 0.00 0.00 0.00 0.03 0.03 -0.03 6 1 0.14 0.32 -0.16 0.00 0.01 -0.02 -0.14 -0.26 0.11 7 1 0.16 0.16 -0.33 -0.02 0.02 0.00 -0.11 -0.11 0.25 8 1 0.32 0.14 -0.16 -0.01 0.00 0.02 -0.26 -0.14 0.11 9 6 0.00 0.01 0.00 -0.04 0.04 -0.05 -0.03 0.03 -0.03 10 1 0.01 -0.01 -0.01 0.33 -0.15 0.17 0.24 -0.13 0.10 11 1 0.01 -0.02 0.02 0.15 -0.33 0.17 0.13 -0.24 0.10 12 1 -0.01 -0.03 0.01 0.16 -0.16 0.34 0.11 -0.10 0.23 13 6 0.01 0.00 0.00 -0.04 0.04 0.05 0.03 -0.03 -0.03 14 1 -0.03 -0.01 0.01 0.16 -0.16 -0.34 -0.10 0.11 0.23 15 1 -0.02 0.01 0.02 0.33 -0.15 -0.17 -0.24 0.13 0.10 16 1 -0.01 0.01 -0.01 0.15 -0.33 -0.17 -0.13 0.24 0.10 17 7 -0.03 -0.03 0.00 -0.03 0.03 0.00 0.00 0.00 -0.04 25 26 27 T1 T1 T1 Frequencies -- 1487.4942 1487.4942 1487.4942 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 0.02 -0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.01 0.03 2 1 -0.26 0.25 -0.01 0.16 -0.20 -0.05 0.11 0.05 0.20 3 1 0.15 0.17 -0.05 -0.07 -0.19 0.13 -0.12 0.20 -0.29 4 1 -0.20 -0.14 0.09 0.07 0.13 0.03 0.24 -0.08 -0.31 5 6 -0.02 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.01 -0.03 6 1 0.17 0.15 0.05 0.07 0.12 -0.03 0.26 -0.06 0.32 7 1 0.25 -0.26 0.01 0.15 -0.19 0.05 0.14 0.02 -0.20 8 1 -0.14 -0.20 -0.09 -0.07 -0.18 -0.12 -0.13 0.17 0.28 9 6 0.02 0.02 0.00 0.01 -0.02 -0.03 0.02 0.01 -0.01 10 1 0.14 -0.18 -0.06 0.07 0.26 0.31 0.13 -0.08 0.03 11 1 -0.18 0.14 0.07 -0.18 -0.13 0.29 -0.20 0.08 0.13 12 1 -0.24 -0.24 0.00 -0.03 0.13 -0.20 -0.21 -0.17 -0.05 13 6 -0.02 -0.02 0.00 0.01 -0.02 0.03 0.02 0.01 0.01 14 1 0.26 0.27 0.00 -0.04 0.12 0.20 -0.18 -0.14 0.05 15 1 -0.15 0.20 -0.07 0.07 0.25 -0.31 0.12 -0.06 -0.04 16 1 0.19 -0.15 0.07 -0.19 -0.12 -0.29 -0.17 0.06 -0.12 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 -- 1502.2148 1502.2148 1511.8280 Red. masses -- 1.0342 1.0342 1.1771 Frc consts -- 1.3751 1.3751 1.5852 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.01 0.01 -0.02 0.04 0.04 0.04 2 1 0.25 -0.25 0.00 -0.08 -0.08 -0.17 -0.11 -0.11 -0.24 3 1 -0.15 -0.19 0.06 0.09 -0.18 0.25 -0.24 -0.11 -0.11 4 1 0.19 0.15 -0.06 -0.18 0.08 0.26 -0.11 -0.24 -0.11 5 6 0.02 -0.02 0.00 -0.01 -0.01 -0.02 -0.04 -0.04 0.04 6 1 -0.19 -0.15 -0.06 0.18 -0.08 0.26 0.11 0.24 -0.11 7 1 -0.25 0.25 0.00 0.08 0.08 -0.17 0.11 0.11 -0.24 8 1 0.15 0.19 0.06 -0.09 0.18 0.25 0.24 0.11 -0.11 9 6 0.02 0.02 0.00 -0.01 0.01 0.02 -0.04 0.04 -0.04 10 1 0.15 -0.19 -0.06 -0.09 -0.18 -0.25 0.24 -0.11 0.11 11 1 -0.19 0.15 0.06 0.18 0.08 -0.26 0.11 -0.24 0.11 12 1 -0.25 -0.25 0.00 0.08 -0.08 0.17 0.11 -0.11 0.24 13 6 -0.02 -0.02 0.00 0.01 -0.01 0.02 0.04 -0.04 -0.04 14 1 0.25 0.25 0.00 -0.08 0.08 0.17 -0.11 0.11 0.24 15 1 -0.15 0.19 -0.06 0.09 0.18 -0.25 -0.24 0.11 0.11 16 1 0.19 -0.15 0.06 -0.18 -0.08 -0.26 -0.11 0.24 0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1532.3464 1532.3464 1532.3464 Red. masses -- 1.0580 1.0580 1.0580 Frc consts -- 1.4637 1.4637 1.4637 IR Inten -- 53.3706 53.3706 53.3706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 0.01 2 1 0.29 -0.29 0.00 0.09 0.09 0.19 0.06 0.06 0.12 3 1 -0.20 -0.24 0.05 -0.10 0.17 -0.27 -0.05 0.11 -0.15 4 1 0.24 0.20 -0.05 0.17 -0.10 -0.27 0.11 -0.05 -0.15 5 6 -0.02 0.02 0.00 0.01 0.01 0.01 0.00 0.00 -0.02 6 1 0.24 0.20 0.05 -0.15 0.09 -0.24 0.13 -0.07 0.19 7 1 0.29 -0.29 0.00 -0.08 -0.08 0.17 0.07 0.07 -0.15 8 1 -0.20 -0.24 -0.05 0.09 -0.15 -0.24 -0.07 0.13 0.19 9 6 0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 -0.02 0.00 10 1 -0.06 -0.12 -0.17 -0.11 -0.14 -0.25 -0.19 0.25 0.07 11 1 0.12 0.06 -0.17 0.18 0.08 -0.26 0.23 -0.21 -0.03 12 1 0.07 -0.07 0.14 0.11 -0.06 0.18 0.29 0.30 -0.01 13 6 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.02 -0.02 0.00 14 1 0.07 -0.07 -0.14 -0.06 0.11 0.18 0.30 0.29 -0.01 15 1 -0.06 -0.12 0.17 0.08 0.18 -0.26 -0.21 0.23 -0.03 16 1 0.12 0.06 0.17 -0.14 -0.11 -0.25 0.25 -0.19 0.07 17 7 -0.04 0.04 0.00 0.00 0.00 0.05 -0.04 -0.04 0.00 34 35 36 T2 T2 T2 Frequencies -- 3087.1736 3087.1736 3087.1736 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7852 5.7852 5.7852 IR Inten -- 1.0651 1.0651 1.0651 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.02 0.02 0.01 0.01 0.01 2 1 -0.03 -0.03 0.03 -0.23 -0.23 0.25 -0.16 -0.16 0.17 3 1 0.03 -0.03 -0.03 0.25 -0.24 -0.24 0.16 -0.15 -0.15 4 1 -0.02 0.02 -0.02 -0.24 0.25 -0.24 -0.15 0.16 -0.15 5 6 0.00 0.00 0.00 0.02 0.02 -0.02 -0.01 -0.01 0.01 6 1 -0.01 0.02 0.01 -0.23 0.24 0.23 0.17 -0.18 -0.17 7 1 -0.02 -0.02 -0.02 -0.22 -0.22 -0.24 0.17 0.17 0.18 8 1 0.02 -0.02 0.02 0.24 -0.23 0.23 -0.18 0.17 -0.17 9 6 0.02 -0.02 0.02 0.00 0.00 0.00 0.01 -0.01 0.01 10 1 0.25 0.23 -0.23 -0.02 -0.01 0.01 0.17 0.16 -0.16 11 1 -0.23 -0.25 -0.23 0.02 0.02 0.02 -0.16 -0.17 -0.16 12 1 -0.23 0.23 0.24 0.02 -0.02 -0.02 -0.16 0.16 0.17 13 6 0.02 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 14 1 -0.22 0.22 -0.24 0.03 -0.03 0.03 0.17 -0.17 0.18 15 1 0.24 0.23 0.23 -0.02 -0.02 -0.02 -0.18 -0.17 -0.17 16 1 -0.23 -0.24 0.23 0.03 0.03 -0.03 0.17 0.18 -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 -- 3095.4601 3188.4232 3188.4232 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8288 6.6412 6.6412 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 0.04 -0.01 -0.03 0.00 -0.04 0.04 2 1 -0.16 -0.16 0.17 -0.16 -0.17 0.18 0.23 0.23 -0.24 3 1 0.17 -0.16 -0.16 -0.22 0.22 0.21 0.01 -0.02 -0.01 4 1 -0.16 0.17 -0.16 -0.04 0.05 -0.05 -0.22 0.22 -0.21 5 6 -0.01 -0.01 0.01 0.03 0.00 0.03 -0.01 -0.03 -0.04 6 1 0.16 -0.17 -0.16 -0.01 0.01 0.02 -0.18 0.19 0.18 7 1 0.16 0.16 0.17 -0.17 -0.17 -0.18 0.23 0.23 0.24 8 1 -0.17 0.16 -0.16 -0.19 0.18 -0.18 0.05 -0.05 0.04 9 6 -0.01 0.01 -0.01 -0.03 0.01 0.04 0.01 0.04 0.03 10 1 -0.17 -0.16 0.16 0.19 0.18 -0.18 -0.05 -0.04 0.05 11 1 0.16 0.17 0.16 -0.05 -0.05 -0.04 -0.21 -0.22 -0.21 12 1 0.16 -0.16 -0.17 0.22 -0.23 -0.24 0.17 -0.16 -0.17 13 6 0.01 -0.01 -0.01 -0.04 0.00 -0.04 0.00 0.03 -0.03 14 1 -0.16 0.16 -0.17 0.22 -0.23 0.24 0.17 -0.16 0.17 15 1 0.17 0.16 0.16 0.22 0.22 0.21 -0.01 -0.01 -0.02 16 1 -0.16 -0.17 0.16 -0.02 -0.01 0.01 -0.18 -0.19 0.18 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 -- 3188.4232 3189.3167 3189.3167 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6412 6.6528 6.6528 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 0.03 0.00 0.02 0.02 -0.04 2 1 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.23 -0.23 0.24 3 1 -0.19 0.18 0.19 0.21 -0.20 -0.20 -0.12 0.12 0.11 4 1 -0.18 0.19 -0.18 0.20 -0.21 0.20 0.12 -0.12 0.11 5 6 -0.04 0.04 0.00 0.03 -0.03 0.00 -0.02 -0.02 -0.04 6 1 0.21 -0.23 -0.22 -0.20 0.21 0.20 -0.12 0.12 0.11 7 1 -0.01 0.00 0.00 0.01 -0.01 0.00 0.23 0.23 0.24 8 1 0.22 -0.21 0.22 -0.21 0.20 -0.20 0.12 -0.12 0.11 9 6 0.04 0.03 -0.01 0.03 0.03 0.00 -0.02 0.02 0.04 10 1 -0.22 -0.21 0.21 -0.21 -0.20 0.20 0.12 0.12 -0.11 11 1 -0.18 -0.19 -0.18 -0.20 -0.21 -0.20 -0.12 -0.12 -0.11 12 1 -0.03 0.04 0.03 0.01 0.01 0.00 0.23 -0.23 -0.24 13 6 -0.03 -0.04 0.01 -0.03 -0.03 0.00 0.02 -0.02 0.04 14 1 -0.04 0.03 -0.03 -0.01 -0.01 0.00 -0.23 0.23 -0.24 15 1 0.19 0.18 0.19 0.21 0.20 0.20 -0.12 -0.12 -0.11 16 1 0.22 0.23 -0.22 0.20 0.21 -0.20 0.12 0.12 -0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3194.1841 3194.1841 3194.1841 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6653 6.6653 6.6653 IR Inten -- 0.7931 0.7931 0.7931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 0.04 -0.04 0.01 -0.02 -0.02 0.04 2 1 0.16 0.16 -0.16 0.05 0.04 -0.04 0.23 0.23 -0.24 3 1 0.15 -0.14 -0.14 -0.23 0.21 0.22 0.12 -0.12 -0.11 4 1 -0.01 0.01 0.00 -0.25 0.27 -0.26 -0.13 0.13 -0.12 5 6 -0.02 0.00 -0.03 0.04 -0.04 -0.01 0.02 0.02 0.04 6 1 -0.01 0.01 0.01 -0.26 0.27 0.26 0.12 -0.12 -0.11 7 1 0.16 0.17 0.17 0.05 0.04 0.05 -0.22 -0.22 -0.24 8 1 0.15 -0.14 0.14 -0.22 0.21 -0.22 -0.12 0.12 -0.11 9 6 -0.04 -0.04 0.01 0.00 -0.02 -0.03 -0.02 0.02 0.04 10 1 0.27 0.25 -0.26 -0.01 -0.01 0.01 0.13 0.13 -0.12 11 1 0.21 0.23 0.22 0.14 0.15 0.14 -0.12 -0.12 -0.11 12 1 0.03 -0.05 -0.04 -0.17 0.16 0.17 0.23 -0.23 -0.24 13 6 -0.04 -0.04 -0.01 0.00 -0.02 0.03 0.02 -0.02 0.04 14 1 0.04 -0.05 0.05 -0.16 0.16 -0.17 -0.23 0.23 -0.24 15 1 0.27 0.26 0.26 -0.01 -0.01 0.00 -0.12 -0.12 -0.11 16 1 0.21 0.22 -0.22 0.14 0.15 -0.14 0.13 0.13 -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 -- 390.91252 390.91252 390.91252 X 0.00000 -0.66436 0.74741 Y 0.00000 0.74741 0.66436 Z 1.00000 0.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22157 0.22157 0.22157 Rotational constants (GHZ): 4.61674 4.61674 4.61674 Zero-point vibrational energy 431037.0 (Joules/Mol) 103.02031 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.26 421.57 421.57 421.57 520.68 (Kelvin) 520.68 656.50 656.50 656.50 1058.45 1353.27 1353.27 1353.27 1550.82 1550.82 1550.82 1704.32 1704.32 1878.49 1878.49 1878.49 2094.21 2094.21 2094.21 2140.17 2140.17 2140.17 2161.35 2161.35 2175.18 2204.70 2204.70 2204.70 4441.75 4441.75 4441.75 4453.67 4587.42 4587.42 4587.42 4588.71 4588.71 4595.71 4595.71 4595.71 Zero-point correction= 0.164173 (Hartree/Particle) Thermal correction to Energy= 0.170791 Thermal correction to Enthalpy= 0.171736 Thermal correction to Gibbs Free Energy= 0.137628 Sum of electronic and zero-point Energies= -214.017111 Sum of electronic and thermal Energies= -214.010493 Sum of electronic and thermal Enthalpies= -214.009549 Sum of electronic and thermal Free Energies= -214.043656 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.173 24.807 71.785 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.656 Vibrational 105.396 18.845 12.305 Vibration 1 0.633 1.855 2.235 Vibration 2 0.688 1.687 1.457 Vibration 3 0.688 1.687 1.457 Vibration 4 0.688 1.687 1.457 Vibration 5 0.736 1.551 1.114 Vibration 6 0.736 1.551 1.114 Vibration 7 0.815 1.347 0.777 Vibration 8 0.815 1.347 0.777 Vibration 9 0.815 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.496064D-63 -63.304463 -145.763912 Total V=0 0.162129D+13 12.209862 28.114246 Vib (Bot) 0.271392D-74 -74.566403 -171.695488 Vib (Bot) 1 0.105796D+01 0.024469 0.056342 Vib (Bot) 2 0.651585D+00 -0.186029 -0.428347 Vib (Bot) 3 0.651585D+00 -0.186029 -0.428347 Vib (Bot) 4 0.651585D+00 -0.186029 -0.428347 Vib (Bot) 5 0.505843D+00 -0.295985 -0.681530 Vib (Bot) 6 0.505843D+00 -0.295985 -0.681530 Vib (Bot) 7 0.373904D+00 -0.427240 -0.983757 Vib (Bot) 8 0.373904D+00 -0.427240 -0.983757 Vib (Bot) 9 0.373904D+00 -0.427240 -0.983757 Vib (V=0) 0.886996D+01 0.947921 2.182670 Vib (V=0) 1 0.167016D+01 0.222758 0.512920 Vib (V=0) 2 0.132132D+01 0.121007 0.278630 Vib (V=0) 3 0.132132D+01 0.121007 0.278630 Vib (V=0) 4 0.132132D+01 0.121007 0.278630 Vib (V=0) 5 0.121125D+01 0.083234 0.191653 Vib (V=0) 6 0.121125D+01 0.083234 0.191653 Vib (V=0) 7 0.112434D+01 0.050899 0.117199 Vib (V=0) 8 0.112434D+01 0.050899 0.117199 Vib (V=0) 9 0.112434D+01 0.050899 0.117199 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.729096D+04 3.862785 8.894390 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017075 -0.000017075 -0.000017075 2 1 -0.000018360 -0.000018360 0.000008375 3 1 0.000008375 -0.000018360 -0.000018360 4 1 -0.000018360 0.000008375 -0.000018360 5 6 0.000017075 0.000017075 -0.000017075 6 1 0.000018360 -0.000008375 -0.000018360 7 1 0.000018360 0.000018360 0.000008375 8 1 -0.000008375 0.000018360 -0.000018360 9 6 0.000017075 -0.000017075 0.000017075 10 1 -0.000008375 -0.000018360 0.000018360 11 1 0.000018360 0.000008375 0.000018360 12 1 0.000018360 -0.000018360 -0.000008375 13 6 -0.000017075 0.000017075 0.000017075 14 1 -0.000018360 0.000018360 -0.000008375 15 1 0.000008375 0.000018360 0.000018360 16 1 -0.000018360 -0.000008375 0.000018360 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018360 RMS 0.000015612 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 --- 0.00137 0.00347 0.00347 0.00347 0.01078 Eigenvalues --- 0.01078 0.01718 0.01718 0.01718 0.05294 Eigenvalues --- 0.06387 0.06387 0.06387 0.06874 0.06874 Eigenvalues --- 0.06874 0.07910 0.07910 0.10825 0.10825 Eigenvalues --- 0.10825 0.11215 0.11215 0.11215 0.13249 Eigenvalues --- 0.13249 0.19574 0.19574 0.19574 0.23922 Eigenvalues --- 0.42161 0.42161 0.42161 0.61819 0.67040 Eigenvalues --- 0.67040 0.67040 0.77894 0.77894 0.77894 Eigenvalues --- 0.90611 0.90611 0.90611 0.94084 0.94084 Angle between quadratic step and forces= 38.53 degrees. ClnCor: largest displacement from symmetrization is 7.06D-12 for atom 6. 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 2.82780 -0.00002 0.00000 -0.00020 -0.00020 2.82760 Y2 2.82780 -0.00002 0.00000 -0.00020 -0.00020 2.82760 Z2 0.44046 0.00001 0.00000 -0.00013 -0.00013 0.44033 X3 0.44046 0.00001 0.00000 -0.00013 -0.00013 0.44033 Y3 2.82780 -0.00002 0.00000 -0.00020 -0.00020 2.82760 Z3 2.82780 -0.00002 0.00000 -0.00020 -0.00020 2.82760 X4 2.82780 -0.00002 0.00000 -0.00020 -0.00020 2.82760 Y4 0.44046 0.00001 0.00000 -0.00013 -0.00013 0.44033 Z4 2.82780 -0.00002 0.00000 -0.00020 -0.00020 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 -2.82780 0.00002 0.00000 0.00020 0.00020 -2.82760 Y6 -0.44046 -0.00001 0.00000 0.00013 0.00013 -0.44033 Z6 2.82780 -0.00002 0.00000 -0.00020 -0.00020 2.82760 X7 -2.82780 0.00002 0.00000 0.00020 0.00020 -2.82760 Y7 -2.82780 0.00002 0.00000 0.00020 0.00020 -2.82760 Z7 0.44046 0.00001 0.00000 -0.00013 -0.00013 0.44033 X8 -0.44046 -0.00001 0.00000 0.00013 0.00013 -0.44033 Y8 -2.82780 0.00002 0.00000 0.00020 0.00020 -2.82760 Z8 2.82780 -0.00002 0.00000 -0.00020 -0.00020 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 -0.44046 -0.00001 0.00000 0.00013 0.00013 -0.44033 Y10 2.82780 -0.00002 0.00000 -0.00020 -0.00020 2.82760 Z10 -2.82780 0.00002 0.00000 0.00020 0.00020 -2.82760 X11 -2.82780 0.00002 0.00000 0.00020 0.00020 -2.82760 Y11 0.44046 0.00001 0.00000 -0.00013 -0.00013 0.44033 Z11 -2.82780 0.00002 0.00000 0.00020 0.00020 -2.82760 X12 -2.82780 0.00002 0.00000 0.00020 0.00020 -2.82760 Y12 2.82780 -0.00002 0.00000 -0.00020 -0.00020 2.82760 Z12 -0.44046 -0.00001 0.00000 0.00013 0.00013 -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 2.82780 -0.00002 0.00000 -0.00020 -0.00020 2.82760 Y14 -2.82780 0.00002 0.00000 0.00020 0.00020 -2.82760 Z14 -0.44046 -0.00001 0.00000 0.00013 0.00013 -0.44033 X15 0.44046 0.00001 0.00000 -0.00013 -0.00013 0.44033 Y15 -2.82780 0.00002 0.00000 0.00020 0.00020 -2.82760 Z15 -2.82780 0.00002 0.00000 0.00020 0.00020 -2.82760 X16 2.82780 -0.00002 0.00000 -0.00020 -0.00020 2.82760 Y16 -0.44046 -0.00001 0.00000 0.00013 0.00013 -0.44033 Z16 -2.82780 0.00002 0.00000 0.00020 0.00020 -2.82760 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000200 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-5.172624D-08 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 15:20:45 2019.