Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8136. 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 22-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jgh116\2nd year\Computational Labs\MO Computational\2n dyearlab\Project\JGH116_[N(CH3)4]+_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=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]+ Optimisation + Frequency ----------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87153 0.87153 0.87153 H 1.49637 0.23305 1.49637 H 1.49637 1.49637 0.23305 H 0.23305 1.49637 1.49637 C -0.87153 -0.87153 0.87153 H -1.49637 -0.23305 1.49637 H -1.49637 -1.49637 0.23305 H -0.23305 -1.49637 1.49637 C -0.87153 0.87153 -0.87153 H -0.23305 1.49637 -1.49637 H -1.49637 0.23305 -1.49637 H -1.49637 1.49637 -0.23305 C 0.87153 -0.87153 -0.87153 H 1.49637 -1.49637 -0.23305 H 0.23305 -1.49637 -1.49637 H 1.49637 -0.23305 -1.49637 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 0.871534 0.871534 0.871534 2 1 0 1.496372 0.233050 1.496372 3 1 0 1.496372 1.496372 0.233050 4 1 0 0.233050 1.496372 1.496372 5 6 0 -0.871534 -0.871534 0.871534 6 1 0 -1.496372 -0.233050 1.496372 7 1 0 -1.496372 -1.496372 0.233050 8 1 0 -0.233050 -1.496372 1.496372 9 6 0 -0.871534 0.871534 -0.871534 10 1 0 -0.233050 1.496372 -1.496372 11 1 0 -1.496372 0.233050 -1.496372 12 1 0 -1.496372 1.496372 -0.233050 13 6 0 0.871534 -0.871534 -0.871534 14 1 0 1.496372 -1.496372 -0.233050 15 1 0 0.233050 -1.496372 -1.496372 16 1 0 1.496372 -0.233050 -1.496372 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090187 0.000000 3 H 1.090187 1.786607 0.000000 4 H 1.090187 1.786607 1.786607 0.000000 5 C 2.465070 2.686542 3.409050 2.686542 0.000000 6 H 2.686542 3.028823 3.680136 2.445772 1.090187 7 H 3.409050 3.680136 4.232379 3.680136 1.090187 8 H 2.686542 2.445772 3.680136 3.028823 1.090187 9 C 2.465070 3.409050 2.686542 2.686542 2.465070 10 H 2.686542 3.680136 2.445772 3.028823 3.409050 11 H 3.409050 4.232379 3.680136 3.680136 2.686542 12 H 2.686542 3.680136 3.028823 2.445772 2.686542 13 C 2.465070 2.686542 2.686542 3.409050 2.465070 14 H 2.686542 2.445772 3.028823 3.680136 2.686542 15 H 3.409050 3.680136 3.680136 4.232379 2.686542 16 H 2.686542 3.028823 2.445772 3.680136 3.409050 17 N 1.509541 2.128983 2.128983 2.128983 1.509541 6 7 8 9 10 6 H 0.000000 7 H 1.786607 0.000000 8 H 1.786607 1.786607 0.000000 9 C 2.686542 2.686542 3.409050 0.000000 10 H 3.680136 3.680136 4.232379 1.090187 0.000000 11 H 3.028823 2.445772 3.680136 1.090187 1.786607 12 H 2.445772 3.028823 3.680136 1.090187 1.786607 13 C 3.409050 2.686542 2.686542 2.465070 2.686542 14 H 3.680136 3.028823 2.445772 3.409050 3.680136 15 H 3.680136 2.445772 3.028823 2.686542 3.028823 16 H 4.232379 3.680136 3.680136 2.686542 2.445772 17 N 2.128983 2.128983 2.128983 1.509541 2.128983 11 12 13 14 15 11 H 0.000000 12 H 1.786607 0.000000 13 C 2.686542 3.409050 0.000000 14 H 3.680136 4.232379 1.090187 0.000000 15 H 2.445772 3.680136 1.090187 1.786607 0.000000 16 H 3.028823 3.680136 1.090187 1.786607 1.786607 17 N 2.128983 2.128983 1.509541 2.128983 2.128983 16 17 16 H 0.000000 17 N 2.128983 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 0.871534 0.871534 0.871534 2 1 0 1.496372 0.233050 1.496372 3 1 0 1.496372 1.496372 0.233050 4 1 0 0.233050 1.496372 1.496372 5 6 0 -0.871534 -0.871534 0.871534 6 1 0 -1.496372 -0.233050 1.496372 7 1 0 -1.496372 -1.496372 0.233050 8 1 0 -0.233050 -1.496372 1.496372 9 6 0 -0.871534 0.871534 -0.871534 10 1 0 -0.233050 1.496372 -1.496372 11 1 0 -1.496372 0.233050 -1.496372 12 1 0 -1.496372 1.496372 -0.233050 13 6 0 0.871534 -0.871534 -0.871534 14 1 0 1.496372 -1.496372 -0.233050 15 1 0 0.233050 -1.496372 -1.496372 16 1 0 1.496372 -0.233050 -1.496372 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168862 4.6168862 4.6168862 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 213.0787385362 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: 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) = -214.181326590 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -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=52708985. 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= 2.60D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.93D-04 4.20D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.14D-06 6.43D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.77D-09 2.60D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-11 1.09D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.46D-14 4.23D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 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 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19638 -0.92553 -0.92553 -0.92553 -0.80745 Alpha occ. eigenvalues -- -0.69893 -0.69893 -0.69893 -0.62246 -0.62246 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13307 -0.06866 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02634 -0.02634 -0.02634 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00430 -0.00430 -0.00430 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29160 0.29160 0.29160 0.29675 Alpha virt. eigenvalues -- 0.29675 0.37122 0.44839 0.44839 0.44839 Alpha virt. eigenvalues -- 0.54820 0.54820 0.54820 0.62479 0.62479 Alpha virt. eigenvalues -- 0.62479 0.67851 0.67851 0.67851 0.67956 Alpha virt. eigenvalues -- 0.72994 0.73114 0.73114 0.73114 0.73825 Alpha virt. eigenvalues -- 0.73825 0.77915 0.77915 0.77915 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27490 1.27490 1.27490 1.30284 Alpha virt. eigenvalues -- 1.30284 1.30284 1.58807 1.61871 1.61871 Alpha virt. eigenvalues -- 1.61871 1.63905 1.63905 1.69266 1.69266 Alpha virt. eigenvalues -- 1.69266 1.82223 1.82223 1.82223 1.83657 Alpha virt. eigenvalues -- 1.86844 1.86844 1.86844 1.90596 1.91314 Alpha virt. eigenvalues -- 1.91314 1.91314 1.92352 1.92352 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21822 2.21822 2.21822 Alpha virt. eigenvalues -- 2.40718 2.40718 2.44138 2.44138 2.44138 Alpha virt. eigenvalues -- 2.47222 2.47829 2.47829 2.47829 2.66402 Alpha virt. eigenvalues -- 2.66402 2.66402 2.71256 2.71256 2.75261 Alpha virt. eigenvalues -- 2.75261 2.75261 2.95978 3.03758 3.03758 Alpha virt. eigenvalues -- 3.03758 3.20519 3.20519 3.20519 3.23321 Alpha virt. eigenvalues -- 3.23321 3.23321 3.32437 3.32437 3.96295 Alpha virt. eigenvalues -- 4.31121 4.33168 4.33168 4.33168 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64879 -10.41437 -10.41437 -10.41437 -10.41435 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 4 2PY -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 5 2PZ -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00160 0.00002 0.00002 -0.00018 8 3PY 0.00004 0.00002 0.00160 0.00002 -0.00018 9 3PZ 0.00004 0.00002 0.00002 0.00160 -0.00018 10 4XX 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 11 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 13 4XY 0.00010 -0.00008 -0.00008 0.00003 0.00001 14 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 15 4YZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 16 2 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 17 2S -0.00004 0.00096 0.00196 0.00096 0.00108 18 3PX 0.00004 -0.00002 0.00002 0.00009 0.00004 19 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 20 3PZ 0.00004 0.00009 0.00002 -0.00002 0.00004 21 3 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 22 2S -0.00004 0.00096 0.00096 0.00196 0.00108 23 3PX 0.00004 -0.00002 0.00009 0.00002 0.00004 24 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 25 3PZ 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 26 4 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 27 2S -0.00004 0.00196 0.00096 0.00096 0.00108 28 3PX 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 29 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 30 3PZ 0.00004 0.00002 0.00009 -0.00002 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 -0.00037 -0.00021 0.00021 0.00021 34 2PY 0.00016 -0.00021 -0.00037 0.00021 0.00021 35 2PZ -0.00016 0.00021 0.00021 -0.00037 -0.00021 36 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 37 3PX -0.00004 0.00160 0.00002 -0.00002 0.00018 38 3PY -0.00004 0.00002 0.00160 -0.00002 0.00018 39 3PZ 0.00004 -0.00002 -0.00002 0.00160 -0.00018 40 4XX 0.00010 0.00445 0.00436 -0.00436 -0.00457 41 4YY 0.00010 0.00436 0.00445 -0.00436 -0.00457 42 4ZZ 0.00010 0.00436 0.00436 -0.00445 -0.00457 43 4XY 0.00010 0.00008 0.00008 0.00003 0.00001 44 4XZ -0.00010 -0.00008 0.00003 0.00008 -0.00001 45 4YZ -0.00010 0.00003 -0.00008 0.00008 -0.00001 46 6 H 1S -0.00002 0.00006 -0.00014 -0.00006 -0.00015 47 2S -0.00004 -0.00096 -0.00196 0.00096 0.00108 48 3PX -0.00004 -0.00002 0.00002 -0.00009 -0.00004 49 3PY -0.00002 -0.00008 -0.00011 0.00008 0.00003 50 3PZ 0.00004 -0.00009 -0.00002 -0.00002 0.00004 51 7 H 1S -0.00002 0.00006 0.00006 0.00014 -0.00015 52 2S -0.00004 -0.00096 -0.00096 0.00196 0.00108 53 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 54 3PY -0.00004 0.00009 -0.00002 -0.00002 -0.00004 55 3PZ 0.00002 0.00008 0.00008 -0.00011 -0.00003 56 8 H 1S -0.00002 -0.00014 0.00006 -0.00006 -0.00015 57 2S -0.00004 -0.00196 -0.00096 0.00096 0.00108 58 3PX -0.00002 -0.00011 -0.00008 0.00008 0.00003 59 3PY -0.00004 0.00002 -0.00002 -0.00009 -0.00004 60 3PZ 0.00004 -0.00002 -0.00009 -0.00002 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2S -0.04344 -0.04344 -0.16266 0.31585 0.31585 53 3PX -0.06530 -0.22431 -0.05824 0.09613 0.20771 54 3PY -0.22431 -0.06530 -0.05824 0.20771 0.09613 55 3PZ 0.16426 0.16426 0.07211 -0.22240 -0.22240 56 8 H 1S 0.01195 0.01158 -0.01158 0.03243 0.00000 57 2S 0.16266 -0.04344 0.04344 -0.31585 0.00000 58 3PX 0.07211 -0.16426 0.16426 -0.22240 0.00000 59 3PY 0.05824 -0.06530 0.22431 -0.20771 -0.11904 60 3PZ -0.05824 0.22431 -0.06530 0.09613 -0.11904 61 9 C 1S -0.02154 0.02154 -0.02154 0.00000 0.00000 62 2S 0.15408 -0.15408 0.15408 0.00000 0.00000 63 2PX 0.04282 -0.12189 0.12189 0.02475 0.00000 64 2PY -0.12189 0.04282 -0.12189 0.00000 0.02475 65 2PZ 0.12189 -0.12189 0.04282 -0.02475 0.02475 66 3S 0.46432 -0.46432 0.46432 0.00000 0.00000 67 3PX 0.04484 -0.38653 0.38653 -0.36642 0.00000 68 3PY -0.38653 0.04484 -0.38653 0.00000 -0.36642 69 3PZ 0.38653 -0.38653 0.04484 0.36642 -0.36642 70 4XX -0.24772 -0.11204 0.11204 -0.20749 0.00000 71 4YY 0.11204 0.24772 0.11204 0.00000 0.20749 72 4ZZ 0.11204 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0.11236 17 2S 0.02938 0.18071 -0.31385 -0.12283 -0.12283 18 3PX -0.04840 0.08227 -0.10840 -0.05148 -0.10401 19 3PY 0.08154 -0.07200 0.14680 0.11071 0.11071 20 3PZ -0.04840 0.08227 -0.10840 -0.10401 -0.05148 21 3 H 1S 0.15527 -0.09958 0.11236 0.11236 0.10734 22 2S 0.02938 0.18071 -0.12283 -0.12283 -0.31385 23 3PX -0.04840 0.08227 -0.10401 -0.05148 -0.10840 24 3PY -0.04840 0.08227 -0.05148 -0.10401 -0.10840 25 3PZ 0.08154 -0.07200 0.11071 0.11071 0.14680 26 4 H 1S 0.15527 -0.09958 0.11236 0.10734 0.11236 27 2S 0.02938 0.18071 -0.12283 -0.31385 -0.12283 28 3PX 0.08154 -0.07200 0.11071 0.14680 0.11071 29 3PY -0.04840 0.08227 -0.05148 -0.10840 -0.10401 30 3PZ -0.04840 0.08227 -0.10401 -0.10840 -0.05148 31 5 C 1S -0.09711 0.20465 0.25707 0.25707 -0.25707 32 2S 0.66407 -1.34358 -1.26369 -1.26369 1.26369 33 2PX 0.02252 -0.02109 -0.02662 0.03756 0.02662 34 2PY 0.02252 -0.02109 0.03756 -0.02662 0.02662 35 2PZ -0.02252 0.02109 0.02662 0.02662 0.03756 36 3S -0.79976 -1.16640 -1.33813 -1.33813 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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 0.09195 0.10132 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 0.09195 0.10132 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 2.05981 122 2S -0.02646 0.40080 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 0.38782 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15967 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15967 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15967 130 4XX -0.00068 -0.00460 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00460 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00460 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 0.64213 127 3PX 0.00000 0.18067 128 3PY 0.00000 0.00000 0.18067 129 3PZ 0.00000 0.00000 0.00000 0.18067 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 0.69483 3 2PX 0.69692 4 2PY 0.69692 5 2PZ 0.69692 6 3S 0.60782 7 3PX 0.27019 8 3PY 0.27019 9 3PZ 0.27019 10 4XX -0.01203 11 4YY -0.01203 12 4ZZ -0.01203 13 4XY 0.01188 14 4XZ 0.01188 15 4YZ 0.01188 16 2 H 1S 0.52575 17 2S 0.28074 18 3PX 0.00420 19 3PY 0.00345 20 3PZ 0.00420 21 3 H 1S 0.52575 22 2S 0.28074 23 3PX 0.00420 24 3PY 0.00420 25 3PZ 0.00345 26 4 H 1S 0.52575 27 2S 0.28074 28 3PX 0.00345 29 3PY 0.00420 30 3PZ 0.00420 31 5 C 1S 1.99207 32 2S 0.69483 33 2PX 0.69692 34 2PY 0.69692 35 2PZ 0.69692 36 3S 0.60782 37 3PX 0.27019 38 3PY 0.27019 39 3PZ 0.27019 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01188 44 4XZ 0.01188 45 4YZ 0.01188 46 6 H 1S 0.52575 47 2S 0.28074 48 3PX 0.00420 49 3PY 0.00345 50 3PZ 0.00420 51 7 H 1S 0.52575 52 2S 0.28074 53 3PX 0.00420 54 3PY 0.00420 55 3PZ 0.00345 56 8 H 1S 0.52575 57 2S 0.28074 58 3PX 0.00345 59 3PY 0.00420 60 3PZ 0.00420 61 9 C 1S 1.99207 62 2S 0.69483 63 2PX 0.69692 64 2PY 0.69692 65 2PZ 0.69692 66 3S 0.60782 67 3PX 0.27019 68 3PY 0.27019 69 3PZ 0.27019 70 4XX -0.01203 71 4YY -0.01203 72 4ZZ -0.01203 73 4XY 0.01188 74 4XZ 0.01188 75 4YZ 0.01188 76 10 H 1S 0.52575 77 2S 0.28074 78 3PX 0.00345 79 3PY 0.00420 80 3PZ 0.00420 81 11 H 1S 0.52575 82 2S 0.28074 83 3PX 0.00420 84 3PY 0.00345 85 3PZ 0.00420 86 12 H 1S 0.52575 87 2S 0.28074 88 3PX 0.00420 89 3PY 0.00420 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69483 93 2PX 0.69692 94 2PY 0.69692 95 2PZ 0.69692 96 3S 0.60782 97 3PX 0.27019 98 3PY 0.27019 99 3PZ 0.27019 100 4XX -0.01203 101 4YY -0.01203 102 4ZZ -0.01203 103 4XY 0.01188 104 4XZ 0.01188 105 4YZ 0.01188 106 14 H 1S 0.52575 107 2S 0.28074 108 3PX 0.00420 109 3PY 0.00420 110 3PZ 0.00345 111 15 H 1S 0.52575 112 2S 0.28074 113 3PX 0.00345 114 3PY 0.00420 115 3PZ 0.00420 116 16 H 1S 0.52575 117 2S 0.28074 118 3PX 0.00420 119 3PY 0.00345 120 3PZ 0.00420 121 17 N 1S 1.99176 122 2S 0.77960 123 2PX 0.82465 124 2PY 0.82465 125 2PZ 0.82465 126 3S 0.88676 127 3PX 0.41442 128 3PY 0.41442 129 3PZ 0.41442 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 4.928635 0.390114 0.390114 0.390114 -0.045884 -0.002988 2 H 0.390114 0.499873 -0.023034 -0.023034 -0.002988 -0.000389 3 H 0.390114 -0.023034 0.499873 -0.023034 0.003861 0.000011 4 H 0.390114 -0.023034 -0.023034 0.499873 -0.002988 0.003156 5 C -0.045884 -0.002988 0.003861 -0.002988 4.928635 0.390114 6 H -0.002988 -0.000389 0.000011 0.003156 0.390114 0.499873 7 H 0.003861 0.000011 -0.000192 0.000011 0.390114 -0.023034 8 H -0.002988 0.003156 0.000011 -0.000389 0.390114 -0.023034 9 C -0.045884 0.003861 -0.002988 -0.002988 -0.045884 -0.002988 10 H -0.002988 0.000011 0.003156 -0.000389 0.003861 0.000011 11 H 0.003861 -0.000192 0.000011 0.000011 -0.002988 -0.000389 12 H -0.002988 0.000011 -0.000389 0.003156 -0.002988 0.003156 13 C -0.045884 -0.002988 -0.002988 0.003861 -0.045884 0.003861 14 H -0.002988 0.003156 -0.000389 0.000011 -0.002988 0.000011 15 H 0.003861 0.000011 0.000011 -0.000192 -0.002988 0.000011 16 H -0.002988 -0.000389 0.003156 0.000011 0.003861 -0.000192 17 N 0.240628 -0.028835 -0.028835 -0.028835 0.240628 -0.028835 7 8 9 10 11 12 1 C 0.003861 -0.002988 -0.045884 -0.002988 0.003861 -0.002988 2 H 0.000011 0.003156 0.003861 0.000011 -0.000192 0.000011 3 H -0.000192 0.000011 -0.002988 0.003156 0.000011 -0.000389 4 H 0.000011 -0.000389 -0.002988 -0.000389 0.000011 0.003156 5 C 0.390114 0.390114 -0.045884 0.003861 -0.002988 -0.002988 6 H -0.023034 -0.023034 -0.002988 0.000011 -0.000389 0.003156 7 H 0.499873 -0.023034 -0.002988 0.000011 0.003156 -0.000389 8 H -0.023034 0.499873 0.003861 -0.000192 0.000011 0.000011 9 C -0.002988 0.003861 4.928635 0.390114 0.390114 0.390114 10 H 0.000011 -0.000192 0.390114 0.499873 -0.023034 -0.023034 11 H 0.003156 0.000011 0.390114 -0.023034 0.499873 -0.023034 12 H -0.000389 0.000011 0.390114 -0.023034 -0.023034 0.499873 13 C -0.002988 -0.002988 -0.045884 -0.002988 -0.002988 0.003861 14 H -0.000389 0.003156 0.003861 0.000011 0.000011 -0.000192 15 H 0.003156 -0.000389 -0.002988 -0.000389 0.003156 0.000011 16 H 0.000011 0.000011 -0.002988 0.003156 -0.000389 0.000011 17 N -0.028835 -0.028835 0.240628 -0.028835 -0.028835 -0.028835 13 14 15 16 17 1 C -0.045884 -0.002988 0.003861 -0.002988 0.240628 2 H -0.002988 0.003156 0.000011 -0.000389 -0.028835 3 H -0.002988 -0.000389 0.000011 0.003156 -0.028835 4 H 0.003861 0.000011 -0.000192 0.000011 -0.028835 5 C -0.045884 -0.002988 -0.002988 0.003861 0.240628 6 H 0.003861 0.000011 0.000011 -0.000192 -0.028835 7 H -0.002988 -0.000389 0.003156 0.000011 -0.028835 8 H -0.002988 0.003156 -0.000389 0.000011 -0.028835 9 C -0.045884 0.003861 -0.002988 -0.002988 0.240628 10 H -0.002988 0.000011 -0.000389 0.003156 -0.028835 11 H -0.002988 0.000011 0.003156 -0.000389 -0.028835 12 H 0.003861 -0.000192 0.000011 0.000011 -0.028835 13 C 4.928635 0.390114 0.390114 0.390114 0.240628 14 H 0.390114 0.499873 -0.023034 -0.023034 -0.028835 15 H 0.390114 -0.023034 0.499873 -0.023034 -0.028835 16 H 0.390114 -0.023034 -0.023034 0.499873 -0.028835 17 N 0.240628 -0.028835 -0.028835 -0.028835 6.780892 Mulliken charges: 1 1 C -0.195605 2 H 0.181650 3 H 0.181650 4 H 0.181650 5 C -0.195605 6 H 0.181650 7 H 0.181650 8 H 0.181650 9 C -0.195605 10 H 0.181650 11 H 0.181650 12 H 0.181650 13 C -0.195605 14 H 0.181650 15 H 0.181650 16 H 0.181650 17 N -0.397380 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349345 5 C 0.349345 9 C 0.349345 13 C 0.349345 17 N -0.397380 APT charges: 1 1 C 0.190558 2 H 0.049948 3 H 0.049948 4 H 0.049948 5 C 0.190558 6 H 0.049948 7 H 0.049948 8 H 0.049948 9 C 0.190558 10 H 0.049948 11 H 0.049948 12 H 0.049948 13 C 0.190558 14 H 0.049948 15 H 0.049948 16 H 0.049948 17 N -0.361614 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340404 5 C 0.340404 9 C 0.340404 13 C 0.340404 17 N -0.361614 Electronic spatial extent (au): = 447.1596 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8371 YY= -25.8371 ZZ= -25.8371 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.9853 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1086 YYYY= -181.1086 ZZZZ= -181.1086 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9875 XXZZ= -53.9875 YYZZ= -53.9875 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130787385362D+02 E-N=-9.116174374940D+02 KE= 2.120106561801D+02 Symmetry A KE= 8.621744294816D+01 Symmetry B1 KE= 4.193107107730D+01 Symmetry B2 KE= 4.193107107730D+01 Symmetry B3 KE= 4.193107107730D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648789 21.960540 2 (T2)--O -10.414367 15.884884 3 (T2)--O -10.414367 15.884884 4 (T2)--O -10.414367 15.884884 5 (A1)--O -10.414348 15.880953 6 (A1)--O -1.196378 1.779329 7 (T2)--O -0.925527 1.425010 8 (T2)--O -0.925527 1.425010 9 (T2)--O -0.925527 1.425010 10 (A1)--O -0.807447 1.477573 11 (T2)--O -0.698932 1.209655 12 (T2)--O -0.698932 1.209655 13 (T2)--O -0.698932 1.209655 14 (E)--O -0.622464 1.005163 15 (E)--O -0.622464 1.005163 16 (T1)--O -0.580347 1.123476 17 (T1)--O -0.580347 1.123476 18 (T1)--O -0.580347 1.123476 19 (T2)--O -0.579324 1.322510 20 (T2)--O -0.579324 1.322510 21 (T2)--O -0.579324 1.322510 22 (A1)--V -0.133074 1.098030 23 (A1)--V -0.068663 1.893774 24 (T2)--V -0.066634 1.237382 25 (T2)--V -0.066634 1.237382 26 (T2)--V -0.066634 1.237382 27 (T2)--V -0.026338 1.422969 28 (T2)--V -0.026338 1.422969 29 (T2)--V -0.026338 1.422969 30 (E)--V -0.011622 0.925492 31 (E)--V -0.011622 0.925492 32 (T2)--V -0.004296 1.250386 33 (T2)--V -0.004296 1.250386 34 (T2)--V -0.004296 1.250386 35 (T1)--V 0.038864 1.082421 36 (T1)--V 0.038864 1.082421 37 (T1)--V 0.038864 1.082421 38 (T2)--V 0.291596 1.860517 39 (T2)--V 0.291596 1.860517 40 (T2)--V 0.291596 1.860517 41 (E)--V 0.296745 1.612329 42 (E)--V 0.296745 1.612329 43 (A1)--V 0.371218 2.561761 44 (T2)--V 0.448390 1.799600 45 (T2)--V 0.448390 1.799600 46 (T2)--V 0.448390 1.799600 47 (T2)--V 0.548197 2.690275 48 (T2)--V 0.548197 2.690275 49 (T2)--V 0.548197 2.690275 50 (T1)--V 0.624785 2.184372 51 (T1)--V 0.624785 2.184372 52 (T1)--V 0.624785 2.184372 53 (T1)--V 0.678513 2.039148 54 (T1)--V 0.678513 2.039148 55 (T1)--V 0.678513 2.039148 56 (A1)--V 0.679564 2.464558 57 (A1)--V 0.729941 2.008945 58 (T2)--V 0.731141 2.542641 59 (T2)--V 0.731141 2.542641 60 (T2)--V 0.731141 2.542641 61 (E)--V 0.738247 2.409691 62 (E)--V 0.738247 2.409691 63 (T2)--V 0.779146 2.514944 64 (T2)--V 0.779146 2.514944 65 (T2)--V 0.779146 2.514944 66 (E)--V 1.035903 2.366750 67 (E)--V 1.035903 2.366750 68 (T2)--V 1.274898 2.475804 69 (T2)--V 1.274898 2.475804 70 (T2)--V 1.274898 2.475804 71 (T1)--V 1.302839 2.559896 72 (T1)--V 1.302839 2.559896 73 (T1)--V 1.302839 2.559896 74 (A1)--V 1.588068 3.270578 75 (T2)--V 1.618711 3.118647 76 (T2)--V 1.618711 3.118647 77 (T2)--V 1.618711 3.118647 78 (E)--V 1.639045 2.948478 79 (E)--V 1.639045 2.948478 80 (T2)--V 1.692660 3.372189 81 (T2)--V 1.692660 3.372189 82 (T2)--V 1.692660 3.372189 83 (T1)--V 1.822234 2.892487 84 (T1)--V 1.822234 2.892487 85 (T1)--V 1.822234 2.892487 86 (A2)--V 1.836574 2.834225 87 (T2)--V 1.868443 3.234570 88 (T2)--V 1.868443 3.234570 89 (T2)--V 1.868443 3.234570 90 (A1)--V 1.905962 3.698431 91 (T1)--V 1.913136 3.202393 92 (T1)--V 1.913136 3.202393 93 (T1)--V 1.913136 3.202393 94 (E)--V 1.923523 3.138713 95 (E)--V 1.923523 3.138713 96 (T2)--V 2.104981 3.465441 97 (T2)--V 2.104981 3.465441 98 (T2)--V 2.104981 3.465441 99 (T1)--V 2.218220 3.347329 100 (T1)--V 2.218220 3.347329 101 (T1)--V 2.218220 3.347329 102 (E)--V 2.407183 3.679601 103 (E)--V 2.407183 3.679601 104 (T2)--V 2.441379 3.627520 105 (T2)--V 2.441379 3.627520 106 (T2)--V 2.441379 3.627520 107 (A1)--V 2.472218 3.568480 108 (T2)--V 2.478294 3.769378 109 (T2)--V 2.478294 3.769378 110 (T2)--V 2.478294 3.769378 111 (T1)--V 2.664024 3.788379 112 (T1)--V 2.664024 3.788379 113 (T1)--V 2.664024 3.788379 114 (E)--V 2.712559 4.020406 115 (E)--V 2.712559 4.020406 116 (T2)--V 2.752615 4.201484 117 (T2)--V 2.752615 4.201484 118 (T2)--V 2.752615 4.201484 119 (A1)--V 2.959776 4.909453 120 (T2)--V 3.037576 4.951250 121 (T2)--V 3.037576 4.951250 122 (T2)--V 3.037576 4.951250 123 (T1)--V 3.205194 5.056514 124 (T1)--V 3.205194 5.056514 125 (T1)--V 3.205194 5.056514 126 (T2)--V 3.233208 5.098907 127 (T2)--V 3.233208 5.098907 128 (T2)--V 3.233208 5.098907 129 (E)--V 3.324371 5.146990 130 (E)--V 3.324371 5.146990 131 (A1)--V 3.962947 10.540580 132 (A1)--V 4.311212 10.095610 133 (T2)--V 4.331678 10.115373 134 (T2)--V 4.331678 10.115373 135 (T2)--V 4.331678 10.115373 Total kinetic energy from orbitals= 2.120106561801D+02 Exact polarizability: 47.620 0.000 47.620 0.000 0.000 47.620 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]+ Optimisation + Frequency Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29169 2 C 1 S Val( 2S) 1.11522 -0.47642 3 C 1 S Ryd( 3S) 0.00132 1.10832 4 C 1 S Ryd( 4S) 0.00001 4.13160 5 C 1 px Val( 2p) 1.11808 -0.28837 6 C 1 px Ryd( 3p) 0.00313 0.48238 7 C 1 py Val( 2p) 1.11808 -0.28837 8 C 1 py Ryd( 3p) 0.00313 0.48238 9 C 1 pz Val( 2p) 1.11808 -0.28837 10 C 1 pz Ryd( 3p) 0.00313 0.48238 11 C 1 dxy Ryd( 3d) 0.00114 2.26501 12 C 1 dxz Ryd( 3d) 0.00114 2.26501 13 C 1 dyz Ryd( 3d) 0.00114 2.26501 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85418 15 C 1 dz2 Ryd( 3d) 0.00017 1.85418 16 H 2 S Val( 1S) 0.72993 -0.09193 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) 0.00012 2.35338 20 H 2 pz Ryd( 2p) 0.00019 2.37452 21 H 3 S Val( 1S) 0.72993 -0.09193 22 H 3 S Ryd( 2S) 0.00050 0.47457 23 H 3 px Ryd( 2p) 0.00019 2.37452 24 H 3 py Ryd( 2p) 0.00019 2.37452 25 H 3 pz Ryd( 2p) 0.00012 2.35338 26 H 4 S Val( 1S) 0.72993 -0.09193 27 H 4 S Ryd( 2S) 0.00050 0.47457 28 H 4 px Ryd( 2p) 0.00012 2.35338 29 H 4 py Ryd( 2p) 0.00019 2.37452 30 H 4 pz Ryd( 2p) 0.00019 2.37452 31 C 5 S Cor( 1S) 1.99947 -10.29169 32 C 5 S Val( 2S) 1.11522 -0.47642 33 C 5 S Ryd( 3S) 0.00132 1.10832 34 C 5 S Ryd( 4S) 0.00001 4.13160 35 C 5 px Val( 2p) 1.11808 -0.28837 36 C 5 px Ryd( 3p) 0.00313 0.48238 37 C 5 py Val( 2p) 1.11808 -0.28837 38 C 5 py Ryd( 3p) 0.00313 0.48238 39 C 5 pz Val( 2p) 1.11808 -0.28837 40 C 5 pz Ryd( 3p) 0.00313 0.48238 41 C 5 dxy Ryd( 3d) 0.00114 2.26501 42 C 5 dxz Ryd( 3d) 0.00114 2.26501 43 C 5 dyz Ryd( 3d) 0.00114 2.26501 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85418 45 C 5 dz2 Ryd( 3d) 0.00017 1.85418 46 H 6 S Val( 1S) 0.72993 -0.09193 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 2.35338 50 H 6 pz Ryd( 2p) 0.00019 2.37452 51 H 7 S Val( 1S) 0.72993 -0.09193 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 2.35338 56 H 8 S Val( 1S) 0.72993 -0.09193 57 H 8 S Ryd( 2S) 0.00050 0.47457 58 H 8 px Ryd( 2p) 0.00012 2.35338 59 H 8 py Ryd( 2p) 0.00019 2.37452 60 H 8 pz Ryd( 2p) 0.00019 2.37452 61 C 9 S Cor( 1S) 1.99947 -10.29169 62 C 9 S Val( 2S) 1.11522 -0.47642 63 C 9 S Ryd( 3S) 0.00132 1.10832 64 C 9 S Ryd( 4S) 0.00001 4.13160 65 C 9 px Val( 2p) 1.11808 -0.28837 66 C 9 px Ryd( 3p) 0.00313 0.48238 67 C 9 py Val( 2p) 1.11808 -0.28837 68 C 9 py Ryd( 3p) 0.00313 0.48238 69 C 9 pz Val( 2p) 1.11808 -0.28837 70 C 9 pz Ryd( 3p) 0.00313 0.48238 71 C 9 dxy Ryd( 3d) 0.00114 2.26501 72 C 9 dxz Ryd( 3d) 0.00114 2.26501 73 C 9 dyz Ryd( 3d) 0.00114 2.26501 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85418 75 C 9 dz2 Ryd( 3d) 0.00017 1.85418 76 H 10 S Val( 1S) 0.72993 -0.09193 77 H 10 S Ryd( 2S) 0.00050 0.47457 78 H 10 px Ryd( 2p) 0.00012 2.35338 79 H 10 py Ryd( 2p) 0.00019 2.37452 80 H 10 pz Ryd( 2p) 0.00019 2.37452 81 H 11 S Val( 1S) 0.72993 -0.09193 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 2.35338 85 H 11 pz Ryd( 2p) 0.00019 2.37452 86 H 12 S Val( 1S) 0.72993 -0.09193 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 2.35338 91 C 13 S Cor( 1S) 1.99947 -10.29169 92 C 13 S Val( 2S) 1.11522 -0.47642 93 C 13 S Ryd( 3S) 0.00132 1.10832 94 C 13 S Ryd( 4S) 0.00001 4.13160 95 C 13 px Val( 2p) 1.11808 -0.28837 96 C 13 px Ryd( 3p) 0.00313 0.48238 97 C 13 py Val( 2p) 1.11808 -0.28837 98 C 13 py Ryd( 3p) 0.00313 0.48238 99 C 13 pz Val( 2p) 1.11808 -0.28837 100 C 13 pz Ryd( 3p) 0.00313 0.48238 101 C 13 dxy Ryd( 3d) 0.00114 2.26501 102 C 13 dxz Ryd( 3d) 0.00114 2.26501 103 C 13 dyz Ryd( 3d) 0.00114 2.26501 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85418 105 C 13 dz2 Ryd( 3d) 0.00017 1.85418 106 H 14 S Val( 1S) 0.72993 -0.09193 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 2.35338 111 H 15 S Val( 1S) 0.72993 -0.09193 112 H 15 S Ryd( 2S) 0.00050 0.47457 113 H 15 px Ryd( 2p) 0.00012 2.35338 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 -0.09193 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 2.35338 120 H 16 pz Ryd( 2p) 0.00019 2.37452 121 N 17 S Cor( 1S) 1.99950 -14.47976 122 N 17 S Val( 2S) 1.25388 -0.81913 123 N 17 S Ryd( 3S) 0.00062 1.57244 124 N 17 S Ryd( 4S) 0.00000 3.84422 125 N 17 px Val( 2p) 1.34530 -0.49706 126 N 17 px Ryd( 3p) 0.00024 0.77512 127 N 17 py Val( 2p) 1.34530 -0.49706 128 N 17 py Ryd( 3p) 0.00024 0.77512 129 N 17 pz Val( 2p) 1.34530 -0.49706 130 N 17 pz Ryd( 3p) 0.00024 0.77512 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 4.46946 0.01449 6.48341 H 2 0.26907 0.00000 0.72993 0.00100 0.73093 H 3 0.26907 0.00000 0.72993 0.00100 0.73093 H 4 0.26907 0.00000 0.72993 0.00100 0.73093 C 5 -0.48341 1.99947 4.46946 0.01449 6.48341 H 6 0.26907 0.00000 0.72993 0.00100 0.73093 H 7 0.26907 0.00000 0.72993 0.00100 0.73093 H 8 0.26907 0.00000 0.72993 0.00100 0.73093 C 9 -0.48341 1.99947 4.46946 0.01449 6.48341 H 10 0.26907 0.00000 0.72993 0.00100 0.73093 H 11 0.26907 0.00000 0.72993 0.00100 0.73093 H 12 0.26907 0.00000 0.72993 0.00100 0.73093 C 13 -0.48341 1.99947 4.46946 0.01449 6.48341 H 14 0.26907 0.00000 0.72993 0.00100 0.73093 H 15 0.26907 0.00000 0.72993 0.00100 0.73093 H 16 0.26907 0.00000 0.72993 0.00100 0.73093 N 17 -0.29519 1.99950 5.28979 0.00591 7.29519 ======================================================================= * Total * 1.00000 9.99736 31.92674 0.07590 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92674 ( 99.7711% of 32) Natural Minimal Basis 41.92410 ( 99.8193% of 42) Natural Rydberg Basis 0.07590 ( 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 41.82968 0.17032 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83233 ( 99.476% of 32) ================== ============================ Total Lewis 41.82968 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12713 ( 0.303% of 42) Rydberg non-Lewis 0.04319 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17032 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 4. (1.98453) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (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 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4843 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 -0.0246 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 10. (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 -0.0246 0.4843 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 11. (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 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 12. (1.98453) 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 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4843 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 -0.0246 -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 0.2009 -0.1031 -0.0977 -0.0030 -0.1956 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.89%)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%)d50.44( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.56( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 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 -0.0202 0.0293 33. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 0.0293 -0.0202 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 -0.0202 0.0293 0.0293 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1956 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1956 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.89%)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%)d50.44( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.56( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 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 0.0202 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 -0.0202 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 -0.0293 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 0.2009 0.1031 -0.0977 0.0030 0.1956 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.89%)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%)d50.44( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.56( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 0.0293 -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 -0.0202 -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 0.0202 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1956 0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1956 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.89%)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%)d50.44( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.56( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 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 0.0202 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 -0.0293 -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 0.0202 -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( 5.69%)d16.59( 94.31%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.69%)d16.59( 94.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2376 0.9712 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.69%)d16.59( 94.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2376 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.2376 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2376 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.2376 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00458) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 121. (0.00458) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 122. (0.00458) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 124. (0.00458) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00458) 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 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00458) 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 -0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01803) 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 0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 129. (0.00458) 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 0.0246 -0.4843 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 130. (0.00458) 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 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)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 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 133. (0.00458) 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 0.0246 -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 0.0246 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 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 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 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /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 /120. BD*( 1) C 1 - H 2 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 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /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 -0.71141 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 135(v) 4. BD ( 1) C 1 - N 17 1.98453 -0.90680 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 -0.71141 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71141 131(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90680 23(v),121(v),128(v),134(v) 66(v),88(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71141 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71141 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90680 89(v),120(v),126(v),132(v) 44(v),22(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71141 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71141 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71141 127(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90680 67(v),122(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 -14.47990 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69099 23. RY*( 2) C 1 0.00304 0.69099 24. RY*( 3) C 1 0.00145 0.91439 25. RY*( 4) C 1 0.00027 0.83208 26. RY*( 5) C 1 0.00001 2.16123 27. RY*( 6) C 1 0.00001 2.16113 28. RY*( 7) C 1 0.00001 2.15986 29. RY*( 8) C 1 0.00001 1.83148 30. RY*( 9) C 1 0.00001 1.83146 31. RY*( 10) C 1 0.00000 3.88491 32. RY*( 1) H 2 0.00050 0.46985 33. RY*( 2) H 2 0.00006 2.17027 34. RY*( 3) H 2 0.00005 2.15979 35. RY*( 4) H 2 0.00000 2.77205 36. RY*( 1) H 3 0.00050 0.46985 37. RY*( 2) H 3 0.00006 2.17027 38. RY*( 3) H 3 0.00005 2.15979 39. RY*( 4) H 3 0.00000 2.77205 40. RY*( 1) H 4 0.00050 0.46985 41. RY*( 2) H 4 0.00006 2.17027 42. RY*( 3) H 4 0.00005 2.15979 43. RY*( 4) H 4 0.00000 2.77205 44. RY*( 1) C 5 0.00304 0.69099 45. RY*( 2) C 5 0.00304 0.69099 46. RY*( 3) C 5 0.00145 0.91439 47. RY*( 4) C 5 0.00027 0.83208 48. RY*( 5) C 5 0.00001 2.16123 49. RY*( 6) C 5 0.00001 2.16113 50. RY*( 7) C 5 0.00001 2.15986 51. RY*( 8) C 5 0.00001 1.83148 52. RY*( 9) C 5 0.00001 1.83146 53. RY*( 10) C 5 0.00000 3.88491 54. RY*( 1) H 6 0.00050 0.46985 55. RY*( 2) H 6 0.00006 2.17027 56. RY*( 3) H 6 0.00005 2.15979 57. RY*( 4) H 6 0.00000 2.77205 58. RY*( 1) H 7 0.00050 0.46985 59. RY*( 2) H 7 0.00006 2.17027 60. RY*( 3) H 7 0.00005 2.15979 61. RY*( 4) H 7 0.00000 2.77205 62. RY*( 1) H 8 0.00050 0.46985 63. RY*( 2) H 8 0.00006 2.17027 64. RY*( 3) H 8 0.00005 2.15979 65. RY*( 4) H 8 0.00000 2.77205 66. RY*( 1) C 9 0.00304 0.69099 67. RY*( 2) C 9 0.00304 0.69099 68. RY*( 3) C 9 0.00145 0.91439 69. RY*( 4) C 9 0.00027 0.83208 70. RY*( 5) C 9 0.00001 2.16123 71. RY*( 6) C 9 0.00001 2.16113 72. RY*( 7) C 9 0.00001 2.15986 73. RY*( 8) C 9 0.00001 1.83148 74. RY*( 9) C 9 0.00001 1.83146 75. RY*( 10) C 9 0.00000 3.88491 76. RY*( 1) H 10 0.00050 0.46985 77. RY*( 2) H 10 0.00006 2.17027 78. RY*( 3) H 10 0.00005 2.15979 79. RY*( 4) H 10 0.00000 2.77205 80. RY*( 1) H 11 0.00050 0.46985 81. RY*( 2) H 11 0.00006 2.17027 82. RY*( 3) H 11 0.00005 2.15979 83. RY*( 4) H 11 0.00000 2.77205 84. RY*( 1) H 12 0.00050 0.46985 85. RY*( 2) H 12 0.00006 2.17027 86. RY*( 3) H 12 0.00005 2.15979 87. RY*( 4) H 12 0.00000 2.77205 88. RY*( 1) C 13 0.00304 0.69099 89. RY*( 2) C 13 0.00304 0.69099 90. RY*( 3) C 13 0.00145 0.91439 91. RY*( 4) C 13 0.00027 0.83208 92. RY*( 5) C 13 0.00001 2.16123 93. RY*( 6) C 13 0.00001 2.16113 94. RY*( 7) C 13 0.00001 2.15986 95. RY*( 8) C 13 0.00001 1.83148 96. RY*( 9) C 13 0.00001 1.83146 97. RY*( 10) C 13 0.00000 3.88491 98. RY*( 1) H 14 0.00050 0.46985 99. RY*( 2) H 14 0.00006 2.17027 100. RY*( 3) H 14 0.00005 2.15979 101. RY*( 4) H 14 0.00000 2.77205 102. RY*( 1) H 15 0.00050 0.46985 103. RY*( 2) H 15 0.00006 2.17027 104. RY*( 3) H 15 0.00005 2.15979 105. RY*( 4) H 15 0.00000 2.77205 106. RY*( 1) H 16 0.00050 0.46985 107. RY*( 2) H 16 0.00006 2.17027 108. RY*( 3) H 16 0.00005 2.15979 109. RY*( 4) H 16 0.00000 2.77205 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 1.57214 113. RY*( 4) N 17 0.00058 2.12472 114. RY*( 5) N 17 0.00058 2.12472 115. RY*( 6) N 17 0.00058 2.12472 116. RY*( 7) N 17 0.00022 0.78932 117. RY*( 8) N 17 0.00022 0.78932 118. RY*( 9) N 17 0.00022 0.78932 119. RY*( 10) N 17 0.00000 3.84423 120. BD*( 1) C 1 - H 2 0.00458 0.27779 121. BD*( 1) C 1 - H 3 0.00458 0.27779 122. BD*( 1) C 1 - H 4 0.00458 0.27779 123. BD*( 1) C 1 - N 17 0.01803 0.06146 124. BD*( 1) C 5 - H 6 0.00458 0.27779 125. BD*( 1) C 5 - H 7 0.00458 0.27779 126. BD*( 1) C 5 - H 8 0.00458 0.27779 127. BD*( 1) C 5 - N 17 0.01803 0.06146 128. BD*( 1) C 9 - H 10 0.00458 0.27779 129. BD*( 1) C 9 - H 11 0.00458 0.27779 130. BD*( 1) C 9 - H 12 0.00458 0.27779 131. BD*( 1) C 9 - N 17 0.01803 0.06146 132. BD*( 1) C 13 - H 14 0.00458 0.27779 133. BD*( 1) C 13 - H 15 0.00458 0.27779 134. BD*( 1) C 13 - H 16 0.00458 0.27779 135. BD*( 1) C 13 - N 17 0.01803 0.06146 ------------------------------- Total Lewis 41.82968 ( 99.5945%) Valence non-Lewis 0.12713 ( 0.3027%) Rydberg non-Lewis 0.04319 ( 0.1028%) ------------------------------- 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 --- 0.0010 0.0015 0.0015 35.2559 35.2559 35.2559 Low frequencies --- 217.2586 316.3846 316.3846 Diagonal vibrational polarizability: 1.3869530 1.3869530 1.3869530 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 217.2586 316.3073 316.3073 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0280 0.0609 0.0609 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 0.00 -0.01 0.02 -0.01 2 1 0.20 0.00 -0.20 -0.22 0.03 0.21 0.26 0.03 -0.26 3 1 -0.20 0.20 0.00 0.18 -0.18 0.00 -0.27 0.27 -0.02 4 1 0.00 -0.20 0.20 -0.03 0.22 -0.21 -0.01 -0.24 0.24 5 6 0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 0.02 0.01 6 1 -0.20 0.00 -0.20 0.22 -0.03 0.21 0.26 0.03 0.26 7 1 0.20 -0.20 0.00 -0.18 0.18 0.00 -0.27 0.27 0.02 8 1 0.00 0.20 0.20 0.03 -0.22 -0.21 -0.01 -0.24 -0.24 9 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.01 -0.02 -0.02 10 1 0.00 -0.20 -0.20 -0.03 -0.21 -0.21 0.01 0.10 0.10 11 1 -0.20 0.00 0.20 -0.21 -0.03 0.21 0.14 -0.03 -0.14 12 1 0.20 0.20 0.00 0.18 0.18 0.00 -0.13 -0.13 -0.04 13 6 0.00 0.00 0.00 0.02 0.02 0.00 0.01 -0.02 0.02 14 1 -0.20 -0.20 0.00 -0.18 -0.18 0.00 -0.13 -0.13 0.04 15 1 0.00 0.20 -0.20 0.03 0.22 -0.21 0.01 0.10 -0.10 16 1 0.20 0.00 0.20 0.22 0.03 0.21 0.14 -0.03 0.14 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 316.3073 363.4045 363.4045 Red. masses -- 1.0333 2.3580 2.3580 Frc consts -- 0.0609 0.1835 0.1835 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 -0.13 0.01 0.12 -0.07 0.14 -0.08 2 1 0.10 -0.01 -0.10 -0.17 0.01 0.17 0.01 0.30 0.00 3 1 -0.13 0.13 0.04 -0.09 0.10 0.25 -0.15 0.14 -0.16 4 1 -0.03 -0.14 0.14 -0.26 -0.08 0.07 -0.14 0.15 -0.15 5 6 -0.02 -0.01 -0.02 0.13 -0.01 0.12 0.07 -0.14 -0.08 6 1 0.10 -0.01 0.10 0.17 -0.01 0.17 -0.01 -0.30 0.00 7 1 -0.13 0.13 -0.04 0.09 -0.10 0.25 0.15 -0.14 -0.16 8 1 -0.03 -0.14 -0.14 0.26 0.08 0.07 0.14 -0.15 -0.15 9 6 0.02 0.01 -0.01 0.13 0.01 -0.12 0.07 0.14 0.08 10 1 0.03 -0.26 -0.26 0.26 -0.08 -0.07 0.14 0.15 0.15 11 1 -0.24 0.01 0.24 0.17 0.01 -0.17 -0.01 0.30 0.00 12 1 0.27 0.27 -0.02 0.09 0.10 -0.25 0.15 0.14 0.16 13 6 0.02 0.01 0.01 -0.13 -0.01 -0.12 -0.07 -0.14 0.08 14 1 0.27 0.27 0.02 -0.09 -0.10 -0.25 -0.15 -0.14 0.16 15 1 0.03 -0.26 0.26 -0.26 0.08 -0.07 -0.14 -0.15 0.15 16 1 -0.24 0.01 -0.24 -0.17 -0.01 -0.17 0.01 -0.30 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 457.6594 457.6594 457.6594 Red. masses -- 2.3736 2.3736 2.3736 Frc consts -- 0.2929 0.2929 0.2929 IR Inten -- 0.2639 0.2639 0.2639 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.15 0.06 -0.09 0.02 -0.13 0.11 -0.01 -0.07 2 1 0.14 0.28 0.12 0.03 0.22 -0.04 0.16 -0.06 -0.17 3 1 -0.01 0.15 -0.02 -0.20 0.00 -0.26 0.07 -0.15 -0.25 4 1 0.00 0.16 -0.01 -0.13 0.06 -0.21 0.34 0.13 0.02 5 6 -0.09 -0.01 -0.09 -0.12 -0.02 0.12 -0.03 -0.16 0.04 6 1 -0.17 -0.02 -0.16 -0.04 0.15 0.03 -0.12 -0.32 0.13 7 1 -0.02 0.14 -0.30 -0.20 -0.01 0.19 0.06 -0.16 -0.05 8 1 -0.29 -0.15 -0.03 -0.19 -0.01 0.20 0.07 -0.15 -0.06 9 6 0.07 -0.16 0.06 0.13 0.02 0.09 0.06 0.00 -0.12 10 1 -0.01 -0.16 -0.02 0.26 -0.01 0.20 0.25 -0.14 -0.07 11 1 0.14 -0.29 0.12 0.05 0.21 -0.03 0.16 -0.04 -0.17 12 1 -0.02 -0.15 -0.03 0.21 0.06 0.13 -0.02 0.14 -0.33 13 6 -0.10 0.01 -0.09 0.09 0.05 -0.09 -0.08 0.15 0.09 14 1 -0.03 -0.14 -0.29 0.21 0.06 -0.20 -0.03 0.15 0.04 15 1 -0.30 0.15 -0.02 0.19 0.06 -0.21 -0.02 0.14 0.03 16 1 -0.17 0.01 -0.16 -0.02 0.28 0.02 -0.12 0.23 0.14 17 7 0.10 0.00 0.11 -0.02 -0.14 0.02 -0.11 0.03 0.10 10 11 12 A1 T2 T2 Frequencies -- 735.6515 942.9341 942.9341 Red. masses -- 4.0395 2.6892 2.6892 Frc consts -- 1.2880 1.4087 1.4087 IR Inten -- 0.0000 21.4274 21.4274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.07 0.01 -0.04 0.12 0.14 0.14 2 1 -0.15 -0.13 -0.15 -0.17 -0.28 -0.24 0.07 0.00 0.04 3 1 -0.15 -0.15 -0.13 0.08 -0.09 0.01 0.10 0.06 0.04 4 1 -0.13 -0.15 -0.15 0.22 0.09 0.19 0.14 0.14 0.16 5 6 0.15 0.15 -0.15 -0.06 0.02 0.03 0.02 0.04 -0.10 6 1 0.15 0.13 -0.15 -0.19 -0.29 0.24 0.16 0.09 -0.01 7 1 0.15 0.15 -0.13 0.11 -0.06 -0.05 -0.12 -0.17 0.24 8 1 0.13 0.15 -0.15 0.21 0.08 -0.19 0.22 0.23 -0.12 9 6 0.15 -0.15 0.15 0.10 -0.08 0.13 0.04 -0.11 0.06 10 1 0.13 -0.15 0.15 0.07 -0.15 0.03 0.21 -0.12 0.23 11 1 0.15 -0.13 0.15 0.22 -0.21 0.15 -0.11 0.22 -0.14 12 1 0.15 -0.15 0.13 -0.08 0.03 -0.14 0.17 -0.03 0.11 13 6 -0.15 0.15 0.15 0.11 -0.09 -0.14 -0.06 -0.01 -0.02 14 1 -0.15 0.15 0.13 -0.05 0.00 0.10 -0.05 0.19 0.17 15 1 -0.13 0.15 0.15 0.06 -0.14 -0.04 0.29 -0.21 -0.19 16 1 -0.15 0.13 0.15 0.21 -0.20 -0.15 -0.02 0.14 0.18 17 7 0.00 0.00 0.00 -0.12 0.20 0.02 -0.18 -0.09 -0.12 13 14 15 T2 T1 T1 Frequencies -- 942.9341 1080.2897 1080.2897 Red. masses -- 2.6892 1.1939 1.1939 Frc consts -- 1.4087 0.8209 0.8209 IR Inten -- 21.4274 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.04 0.00 0.05 -0.05 0.05 -0.05 0.00 2 1 0.16 0.12 0.00 -0.22 -0.23 -0.11 0.11 0.23 0.22 3 1 -0.21 -0.22 -0.30 0.22 0.11 0.23 -0.11 0.11 0.00 4 1 0.16 0.18 0.04 0.00 -0.11 0.11 -0.23 -0.11 -0.22 5 6 0.13 0.14 -0.10 0.00 0.05 0.05 -0.05 0.05 0.00 6 1 0.00 -0.03 -0.06 -0.22 -0.23 0.11 -0.11 -0.23 0.22 7 1 0.18 0.17 -0.18 0.22 0.11 -0.23 0.11 -0.11 0.00 8 1 0.01 0.02 -0.09 0.00 -0.11 -0.11 0.23 0.11 -0.22 9 6 -0.10 0.06 -0.02 0.00 -0.05 -0.05 0.05 0.05 0.00 10 1 0.21 -0.16 0.09 0.00 0.11 0.11 -0.23 0.11 -0.22 11 1 0.02 0.04 -0.13 -0.22 0.23 -0.11 0.11 -0.23 0.22 12 1 -0.16 0.24 -0.25 0.22 -0.11 0.23 -0.11 -0.11 0.00 13 6 0.07 -0.12 -0.05 0.00 -0.05 0.05 -0.05 -0.05 0.00 14 1 0.24 -0.15 -0.23 0.22 -0.11 -0.23 0.11 0.11 0.00 15 1 0.07 0.00 -0.15 0.00 0.11 -0.11 0.23 -0.11 -0.22 16 1 -0.13 0.19 0.07 -0.22 0.23 0.11 -0.11 0.23 0.22 17 7 -0.10 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1080.2897 1187.7359 1187.7359 Red. masses -- 1.1939 1.3018 1.3018 Frc consts -- 0.8209 1.0820 1.0820 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.05 -0.03 0.07 -0.04 0.06 -0.01 -0.05 2 1 0.11 0.00 -0.11 -0.21 -0.25 -0.18 -0.09 0.03 0.13 3 1 -0.11 -0.22 -0.23 0.21 0.02 0.15 0.09 0.22 0.20 4 1 0.23 0.22 0.11 0.10 -0.02 0.18 -0.23 -0.22 -0.13 5 6 -0.05 0.00 -0.05 0.03 -0.07 -0.04 -0.06 0.01 -0.05 6 1 0.11 0.00 0.11 0.21 0.25 -0.18 0.09 -0.03 0.13 7 1 -0.11 -0.22 0.23 -0.21 -0.02 0.15 -0.09 -0.22 0.20 8 1 0.23 0.22 -0.11 -0.10 0.02 0.18 0.23 0.22 -0.13 9 6 0.05 0.00 -0.05 0.03 0.07 0.04 -0.06 -0.01 0.05 10 1 -0.23 0.22 -0.11 -0.10 -0.02 -0.18 0.23 -0.22 0.13 11 1 -0.11 0.00 0.11 0.21 -0.25 0.18 0.09 0.03 -0.13 12 1 0.11 -0.22 0.23 -0.21 0.02 -0.15 -0.09 0.22 -0.20 13 6 0.05 0.00 0.05 -0.03 -0.07 0.04 0.06 0.01 0.05 14 1 0.11 -0.22 -0.23 0.21 -0.02 -0.15 0.09 -0.22 -0.20 15 1 -0.23 0.22 0.11 0.10 0.02 -0.18 -0.23 0.22 0.13 16 1 -0.11 0.00 -0.11 -0.21 0.25 0.18 -0.09 -0.03 -0.13 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 -- 1305.6156 1305.6156 1305.6156 Red. masses -- 2.0697 2.0697 2.0697 Frc consts -- 2.0787 2.0787 2.0787 IR Inten -- 1.0697 1.0697 1.0697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.09 -0.04 0.09 -0.01 0.07 0.01 0.04 2 1 0.25 0.07 -0.13 -0.14 -0.23 -0.24 0.02 0.03 0.09 3 1 -0.16 -0.25 -0.23 0.23 -0.14 0.03 -0.09 0.06 -0.06 4 1 0.16 0.29 -0.01 0.13 0.00 0.26 -0.13 -0.04 -0.12 5 6 -0.04 0.00 0.07 -0.04 0.09 0.01 0.08 0.02 0.07 6 1 -0.12 -0.04 0.02 -0.15 -0.24 0.24 -0.22 -0.04 -0.17 7 1 0.14 0.05 -0.15 0.24 -0.13 -0.04 0.10 0.26 -0.19 8 1 0.05 -0.08 -0.10 0.13 -0.01 -0.27 -0.20 -0.28 0.05 9 6 -0.06 -0.01 0.08 -0.02 0.09 0.02 0.07 0.04 0.05 10 1 0.18 -0.26 0.08 0.02 -0.13 -0.15 -0.16 0.00 -0.23 11 1 0.18 0.02 -0.20 0.19 -0.20 0.09 0.11 -0.14 0.19 12 1 -0.07 0.27 -0.21 -0.19 0.01 -0.09 -0.21 -0.10 -0.09 13 6 -0.04 -0.04 0.08 -0.02 0.09 -0.01 0.09 0.03 0.06 14 1 0.23 -0.02 -0.17 -0.18 0.00 0.07 -0.01 -0.29 -0.16 15 1 0.08 0.11 -0.19 0.01 -0.11 0.15 -0.23 0.24 0.16 16 1 -0.19 0.13 0.09 0.18 -0.19 -0.10 -0.13 -0.07 -0.26 17 7 0.11 0.04 -0.19 0.07 -0.21 -0.01 -0.18 -0.06 -0.12 22 23 24 T2 T2 T2 Frequencies -- 1455.7813 1455.7813 1455.7813 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4264 1.4264 1.4264 IR Inten -- 5.9075 5.9075 5.9075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.01 -0.02 -0.02 0.03 0.02 0.03 2 1 0.17 0.34 0.16 0.04 0.12 0.08 -0.09 -0.19 -0.08 3 1 0.15 0.16 0.33 0.06 0.08 0.14 -0.11 -0.08 -0.20 4 1 0.34 0.17 0.15 0.11 0.04 0.06 -0.21 -0.09 -0.11 5 6 0.01 0.01 0.00 -0.04 -0.05 0.04 0.03 0.02 -0.02 6 1 -0.06 -0.08 0.02 0.17 0.37 -0.18 -0.08 -0.17 0.08 7 1 -0.03 -0.02 0.06 0.16 0.18 -0.36 -0.11 -0.07 0.19 8 1 -0.08 -0.06 0.03 0.36 0.17 -0.16 -0.19 -0.08 0.11 9 6 -0.04 0.04 -0.03 0.00 0.01 -0.01 -0.03 0.03 -0.04 10 1 0.31 -0.16 0.13 0.03 -0.01 0.02 0.27 -0.12 0.14 11 1 0.16 -0.32 0.15 0.00 -0.05 0.04 0.12 -0.26 0.12 12 1 0.13 -0.15 0.30 0.01 -0.04 0.05 0.14 -0.12 0.27 13 6 0.02 -0.01 -0.01 -0.03 0.04 0.03 -0.04 0.03 0.04 14 1 -0.05 0.03 0.09 0.12 -0.15 -0.28 0.15 -0.13 -0.29 15 1 -0.11 0.07 0.05 0.27 -0.14 -0.12 0.29 -0.12 -0.15 16 1 -0.07 0.10 0.03 0.13 -0.29 -0.14 0.12 -0.27 -0.13 17 7 -0.02 0.00 -0.04 -0.04 -0.01 0.02 -0.01 0.04 0.00 25 26 27 T1 T1 T1 Frequencies -- 1489.7954 1489.7954 1489.7954 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3647 1.3647 1.3647 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.02 0.00 0.02 0.02 -0.02 0.00 2 1 -0.07 0.14 0.19 0.25 0.00 -0.26 -0.19 -0.14 0.07 3 1 0.07 -0.19 -0.14 0.19 -0.07 0.14 -0.25 0.26 0.00 4 1 0.00 -0.25 0.25 -0.14 0.07 -0.19 0.14 0.19 -0.07 5 6 0.00 0.02 0.02 -0.02 0.00 -0.02 -0.02 0.02 0.00 6 1 -0.07 0.14 -0.19 0.25 0.00 0.26 0.19 0.14 0.07 7 1 0.07 -0.19 0.14 0.19 -0.07 -0.14 0.25 -0.25 0.00 8 1 0.00 -0.25 -0.25 -0.14 0.07 0.19 -0.14 -0.19 -0.07 9 6 0.00 -0.02 -0.02 0.02 0.00 -0.02 0.02 0.02 0.00 10 1 0.00 0.25 0.25 0.14 0.07 0.19 0.14 -0.19 -0.07 11 1 -0.07 -0.14 0.19 -0.25 0.00 0.25 -0.19 0.14 0.07 12 1 0.07 0.19 -0.14 -0.19 -0.07 -0.14 -0.25 -0.25 0.00 13 6 0.00 -0.02 0.02 0.02 0.00 0.02 -0.02 -0.02 0.00 14 1 0.07 0.19 0.14 -0.19 -0.07 0.14 0.25 0.25 0.00 15 1 0.00 0.26 -0.26 0.14 0.07 -0.19 -0.14 0.19 -0.07 16 1 -0.07 -0.14 -0.19 -0.25 0.00 -0.25 0.19 -0.14 0.07 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1504.1312 1504.1312 1509.2777 Red. masses -- 1.0342 1.0342 1.1745 Frc consts -- 1.3786 1.3786 1.5763 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.01 0.02 -0.01 0.04 0.04 0.04 2 1 -0.23 0.03 0.26 0.12 0.17 0.03 -0.11 -0.24 -0.11 3 1 -0.16 0.02 -0.16 0.21 -0.26 -0.06 -0.11 -0.11 -0.24 4 1 0.13 -0.10 0.22 -0.11 -0.24 0.15 -0.24 -0.11 -0.11 5 6 -0.02 0.00 -0.02 0.01 -0.02 -0.01 -0.04 -0.04 0.04 6 1 0.23 -0.03 0.26 -0.12 -0.17 0.03 0.11 0.24 -0.11 7 1 0.16 -0.02 -0.16 -0.21 0.26 -0.06 0.11 0.11 -0.24 8 1 -0.13 0.10 0.22 0.11 0.24 0.15 0.24 0.11 -0.11 9 6 -0.02 0.00 0.02 0.01 0.02 0.01 -0.04 0.04 -0.04 10 1 -0.13 -0.10 -0.22 0.11 -0.24 -0.15 0.24 -0.11 0.11 11 1 0.23 0.03 -0.26 -0.12 0.17 -0.03 0.11 -0.24 0.11 12 1 0.16 0.02 0.16 -0.21 -0.26 0.06 0.11 -0.11 0.24 13 6 0.02 0.00 0.02 -0.01 -0.02 0.01 0.04 -0.04 -0.04 14 1 -0.16 -0.02 0.16 0.21 0.26 0.06 -0.11 0.11 0.24 15 1 0.13 0.10 -0.22 -0.11 0.24 -0.15 -0.24 0.11 0.11 16 1 -0.23 -0.03 -0.26 0.12 -0.17 -0.03 -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 -- 1534.5950 1534.5950 1534.5950 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4677 1.4677 1.4677 IR Inten -- 53.1638 53.1638 53.1638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.02 -0.01 0.00 -0.01 0.01 0.01 2 1 0.16 -0.14 -0.30 -0.21 -0.13 0.09 0.17 0.12 -0.05 3 1 0.06 0.15 0.23 -0.24 0.21 -0.03 0.20 -0.17 0.02 4 1 -0.08 0.24 -0.31 0.17 0.16 0.00 -0.13 -0.13 0.02 5 6 0.01 0.00 0.00 0.01 -0.02 -0.01 -0.02 0.01 -0.01 6 1 -0.09 0.01 -0.11 -0.05 -0.22 0.16 0.29 0.05 0.25 7 1 -0.07 0.02 0.06 -0.15 0.29 -0.15 0.26 -0.11 -0.16 8 1 0.07 -0.02 -0.09 0.08 0.31 0.24 -0.20 -0.01 0.18 9 6 -0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.00 10 1 -0.18 0.03 -0.14 0.01 0.27 0.28 -0.14 0.15 0.03 11 1 0.25 -0.05 -0.21 -0.06 -0.18 0.23 0.18 -0.13 -0.05 12 1 0.23 0.12 0.12 0.04 0.22 -0.19 0.21 0.19 0.01 13 6 0.00 -0.02 0.01 -0.01 0.00 0.01 -0.02 -0.01 -0.01 14 1 0.10 0.25 0.17 0.12 0.14 0.01 0.27 0.12 -0.16 15 1 -0.03 0.29 -0.26 -0.09 0.12 -0.03 -0.21 0.02 0.17 16 1 0.00 -0.20 -0.20 0.09 -0.09 0.01 0.30 -0.06 0.24 17 7 -0.02 -0.03 0.04 0.01 -0.04 -0.02 -0.05 0.00 -0.02 34 35 36 T2 T2 T2 Frequencies -- 3088.1338 3088.1338 3088.1338 Red. masses -- 1.0300 1.0300 1.0300 Frc consts -- 5.7876 5.7876 5.7876 IR Inten -- 1.0711 1.0711 1.0711 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 2 1 -0.15 0.16 -0.15 -0.17 0.19 -0.17 -0.16 0.17 -0.16 3 1 -0.15 -0.15 0.16 -0.18 -0.18 0.19 -0.16 -0.16 0.17 4 1 0.17 -0.16 -0.16 0.19 -0.18 -0.17 0.17 -0.16 -0.16 5 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 6 1 -0.17 0.18 0.17 0.15 -0.16 -0.15 -0.17 0.18 0.17 7 1 -0.17 -0.17 -0.18 0.15 0.15 0.16 -0.16 -0.16 -0.17 8 1 0.19 -0.18 0.18 -0.16 0.15 -0.15 0.17 -0.16 0.16 9 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 10 1 0.16 0.15 -0.15 0.18 0.17 -0.17 -0.18 -0.17 0.17 11 1 -0.15 -0.16 -0.15 -0.17 -0.18 -0.17 0.17 0.18 0.17 12 1 -0.15 0.15 0.16 -0.17 0.17 0.18 0.17 -0.17 -0.18 13 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 14 1 -0.17 0.17 -0.18 0.16 -0.16 0.17 0.16 -0.16 0.17 15 1 0.18 0.17 0.17 -0.16 -0.16 -0.15 -0.17 -0.16 -0.16 16 1 -0.17 -0.18 0.17 0.16 0.17 -0.16 0.16 0.17 -0.16 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.3123 3190.1223 3190.1223 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8266 6.6482 6.6482 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.03 0.03 0.03 0.00 -0.03 2 1 -0.16 0.17 -0.16 -0.20 0.21 -0.20 0.01 0.00 0.00 3 1 -0.16 -0.16 0.17 0.20 0.19 -0.21 -0.20 -0.21 0.21 4 1 0.17 -0.16 -0.16 0.00 0.00 0.01 -0.21 0.20 0.20 5 6 -0.01 -0.01 0.01 0.00 -0.03 -0.03 0.03 0.00 0.03 6 1 0.16 -0.17 -0.16 -0.20 0.21 0.20 0.01 -0.01 0.00 7 1 0.16 0.16 0.17 0.20 0.19 0.21 -0.20 -0.21 -0.21 8 1 -0.17 0.16 -0.16 0.00 0.00 -0.01 -0.21 0.20 -0.20 9 6 -0.01 0.01 -0.01 0.00 0.03 0.03 -0.03 0.00 0.03 10 1 -0.17 -0.16 0.16 0.00 0.01 0.00 0.21 0.20 -0.20 11 1 0.16 0.17 0.16 -0.20 -0.21 -0.20 0.00 0.00 0.01 12 1 0.16 -0.16 -0.17 0.21 -0.20 -0.21 0.19 -0.20 -0.21 13 6 0.01 -0.01 -0.01 0.00 0.03 -0.03 -0.03 0.00 -0.03 14 1 -0.16 0.16 -0.17 0.21 -0.20 0.21 0.19 -0.20 0.21 15 1 0.17 0.16 0.16 0.00 0.01 0.00 0.21 0.20 0.20 16 1 -0.16 -0.17 0.16 -0.20 -0.21 0.20 0.00 0.01 -0.01 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3190.1223 3190.9575 3190.9575 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6482 6.6591 6.6591 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 -0.03 0.00 0.03 -0.02 0.04 -0.02 2 1 -0.20 0.21 -0.20 0.00 -0.01 0.01 0.23 -0.24 0.23 3 1 0.01 0.00 0.00 0.19 0.20 -0.21 -0.13 -0.12 0.13 4 1 -0.21 0.20 0.20 0.21 -0.21 -0.20 0.12 -0.10 -0.11 5 6 -0.03 0.03 0.00 0.03 0.00 0.03 0.02 -0.04 -0.02 6 1 0.20 -0.21 -0.20 0.00 0.01 0.01 -0.23 0.24 0.23 7 1 0.00 0.01 0.00 -0.19 -0.20 -0.21 0.13 0.12 0.13 8 1 0.21 -0.20 0.20 -0.21 0.21 -0.20 -0.12 0.10 -0.11 9 6 0.03 0.03 0.00 0.03 0.00 -0.03 0.02 0.04 0.02 10 1 -0.21 -0.20 0.20 -0.21 -0.21 0.20 -0.12 -0.10 0.11 11 1 -0.20 -0.21 -0.20 0.00 -0.01 -0.01 -0.23 -0.24 -0.23 12 1 0.00 0.01 0.00 -0.19 0.20 0.21 0.13 -0.12 -0.13 13 6 -0.03 -0.03 0.00 -0.03 0.00 -0.03 -0.02 -0.04 0.02 14 1 -0.01 0.00 0.00 0.19 -0.20 0.21 -0.13 0.12 -0.13 15 1 0.21 0.20 0.20 0.21 0.21 0.20 0.12 0.10 0.11 16 1 0.20 0.21 -0.20 0.00 0.01 -0.01 0.23 0.24 -0.23 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3195.0942 3195.0942 3195.0942 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6689 6.6689 6.6689 IR Inten -- 0.7807 0.7807 0.7807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 -0.02 -0.02 0.04 0.02 -0.04 0.02 2 1 0.11 -0.12 0.12 -0.13 0.13 -0.12 -0.23 0.24 -0.23 3 1 0.12 0.12 -0.13 0.23 0.23 -0.24 0.12 0.11 -0.12 4 1 0.24 -0.23 -0.23 0.12 -0.12 -0.11 -0.13 0.12 0.13 5 6 -0.04 0.02 -0.02 0.02 0.02 0.04 0.02 -0.04 -0.02 6 1 0.11 -0.12 -0.12 0.12 -0.12 -0.11 -0.23 0.24 0.23 7 1 0.12 0.12 0.12 -0.23 -0.23 -0.24 0.12 0.12 0.12 8 1 0.24 -0.23 0.23 -0.13 0.12 -0.12 -0.12 0.12 -0.12 9 6 -0.04 -0.02 0.02 -0.02 0.02 0.04 -0.02 -0.04 -0.02 10 1 0.24 0.23 -0.23 0.12 0.12 -0.12 0.12 0.11 -0.12 11 1 0.12 0.13 0.13 -0.12 -0.12 -0.11 0.23 0.24 0.23 12 1 0.11 -0.12 -0.12 0.23 -0.23 -0.24 -0.13 0.12 0.13 13 6 -0.04 -0.02 -0.02 0.02 -0.02 0.04 -0.02 -0.04 0.02 14 1 0.11 -0.12 0.12 -0.23 0.23 -0.24 -0.12 0.11 -0.12 15 1 0.24 0.23 0.23 -0.12 -0.12 -0.11 0.12 0.11 0.12 16 1 0.12 0.13 -0.13 0.13 0.13 -0.12 0.22 0.24 -0.22 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 -- 390.90008 390.90008 390.90008 X 0.00000 0.92308 0.38462 Y 0.00000 -0.38462 0.92308 Z 1.00000 0.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22158 0.22158 0.22158 Rotational constants (GHZ): 4.61689 4.61689 4.61689 Zero-point vibrational energy 431965.2 (Joules/Mol) 103.24216 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 312.59 455.10 455.10 455.10 522.86 (Kelvin) 522.86 658.47 658.47 658.47 1058.44 1356.67 1356.67 1356.67 1554.29 1554.29 1554.29 1708.88 1708.88 1878.49 1878.49 1878.49 2094.54 2094.54 2094.54 2143.48 2143.48 2143.48 2164.11 2164.11 2171.51 2207.94 2207.94 2207.94 4443.13 4443.13 4443.13 4453.46 4589.87 4589.87 4589.87 4591.07 4591.07 4597.02 4597.02 4597.02 Zero-point correction= 0.164527 (Hartree/Particle) Thermal correction to Energy= 0.171005 Thermal correction to Enthalpy= 0.171950 Thermal correction to Gibbs Free Energy= 0.138160 Sum of electronic and zero-point Energies= -214.016800 Sum of electronic and thermal Energies= -214.010321 Sum of electronic and thermal Enthalpies= -214.009377 Sum of electronic and thermal Free Energies= -214.043167 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.308 24.595 71.117 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.656 Vibrational 105.530 18.633 11.637 Vibration 1 0.646 1.815 1.982 Vibration 2 0.703 1.642 1.329 Vibration 3 0.703 1.642 1.329 Vibration 4 0.703 1.642 1.329 Vibration 5 0.737 1.548 1.108 Vibration 6 0.737 1.548 1.108 Vibration 7 0.816 1.344 0.773 Vibration 8 0.816 1.344 0.773 Vibration 9 0.816 1.344 0.773 Q Log10(Q) Ln(Q) Total Bot 0.282533D-63 -63.548930 -146.326820 Total V=0 0.134279D+13 12.128009 27.925773 Vib (Bot) 0.154579D-74 -74.810850 -172.258348 Vib (Bot) 1 0.911494D+00 -0.040246 -0.092671 Vib (Bot) 2 0.595609D+00 -0.225038 -0.518170 Vib (Bot) 3 0.595609D+00 -0.225038 -0.518170 Vib (Bot) 4 0.595609D+00 -0.225038 -0.518170 Vib (Bot) 5 0.503224D+00 -0.298239 -0.686720 Vib (Bot) 6 0.503224D+00 -0.298239 -0.686720 Vib (Bot) 7 0.372366D+00 -0.429030 -0.987877 Vib (Bot) 8 0.372366D+00 -0.429030 -0.987877 Vib (Bot) 9 0.372366D+00 -0.429030 -0.987877 Vib (V=0) 0.734665D+01 0.866089 1.994244 Vib (V=0) 1 0.153963D+01 0.187415 0.431539 Vib (V=0) 2 0.127766D+01 0.106414 0.245028 Vib (V=0) 3 0.127766D+01 0.106414 0.245028 Vib (V=0) 4 0.127766D+01 0.106414 0.245028 Vib (V=0) 5 0.120939D+01 0.082566 0.190116 Vib (V=0) 6 0.120939D+01 0.082566 0.190116 Vib (V=0) 7 0.112342D+01 0.050543 0.116381 Vib (V=0) 8 0.112342D+01 0.050543 0.116381 Vib (V=0) 9 0.112342D+01 0.050543 0.116381 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.729061D+04 3.862764 8.894342 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056129 -0.000056129 -0.000056129 2 1 -0.000007550 0.000090825 -0.000007550 3 1 -0.000007550 -0.000007550 0.000090825 4 1 0.000090825 -0.000007550 -0.000007550 5 6 0.000056129 0.000056129 -0.000056129 6 1 0.000007550 -0.000090825 -0.000007550 7 1 0.000007550 0.000007550 0.000090825 8 1 -0.000090825 0.000007550 -0.000007550 9 6 0.000056129 -0.000056129 0.000056129 10 1 -0.000090825 -0.000007550 0.000007550 11 1 0.000007550 0.000090825 0.000007550 12 1 0.000007550 -0.000007550 -0.000090825 13 6 -0.000056129 0.000056129 0.000056129 14 1 -0.000007550 0.000007550 -0.000090825 15 1 0.000090825 0.000007550 0.000007550 16 1 -0.000007550 -0.000090825 0.000007550 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090825 RMS 0.000052049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00180 0.00401 0.00401 0.00401 0.01091 Eigenvalues --- 0.01091 0.01729 0.01729 0.01729 0.05313 Eigenvalues --- 0.06415 0.06415 0.06415 0.06914 0.06914 Eigenvalues --- 0.06914 0.07931 0.07931 0.10849 0.10849 Eigenvalues --- 0.10849 0.11251 0.11251 0.11251 0.13277 Eigenvalues --- 0.13277 0.19524 0.19524 0.19524 0.23884 Eigenvalues --- 0.42315 0.42315 0.42315 0.61492 0.66927 Eigenvalues --- 0.66927 0.66927 0.77941 0.77941 0.77941 Eigenvalues --- 0.90661 0.90661 0.90661 0.94137 0.94137 Angle between quadratic step and forces= 39.43 degrees. ClnCor: largest displacement from symmetrization is 1.94D-10 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 1. 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 1.64696 -0.00006 0.00000 -0.00005 -0.00005 1.64691 Y1 1.64696 -0.00006 0.00000 -0.00005 -0.00005 1.64691 Z1 1.64696 -0.00006 0.00000 -0.00005 -0.00005 1.64691 X2 2.82773 -0.00001 0.00000 0.00023 0.00023 2.82796 Y2 0.44040 0.00009 0.00000 0.00076 0.00076 0.44116 Z2 2.82773 -0.00001 0.00000 0.00023 0.00023 2.82796 X3 2.82773 -0.00001 0.00000 0.00023 0.00023 2.82796 Y3 2.82773 -0.00001 0.00000 0.00023 0.00023 2.82796 Z3 0.44040 0.00009 0.00000 0.00076 0.00076 0.44116 X4 0.44040 0.00009 0.00000 0.00076 0.00076 0.44116 Y4 2.82773 -0.00001 0.00000 0.00023 0.00023 2.82796 Z4 2.82773 -0.00001 0.00000 0.00023 0.00023 2.82796 X5 -1.64696 0.00006 0.00000 0.00005 0.00005 -1.64691 Y5 -1.64696 0.00006 0.00000 0.00005 0.00005 -1.64691 Z5 1.64696 -0.00006 0.00000 -0.00005 -0.00005 1.64691 X6 -2.82773 0.00001 0.00000 -0.00023 -0.00023 -2.82796 Y6 -0.44040 -0.00009 0.00000 -0.00076 -0.00076 -0.44116 Z6 2.82773 -0.00001 0.00000 0.00023 0.00023 2.82796 X7 -2.82773 0.00001 0.00000 -0.00023 -0.00023 -2.82796 Y7 -2.82773 0.00001 0.00000 -0.00023 -0.00023 -2.82796 Z7 0.44040 0.00009 0.00000 0.00076 0.00076 0.44116 X8 -0.44040 -0.00009 0.00000 -0.00076 -0.00076 -0.44116 Y8 -2.82773 0.00001 0.00000 -0.00023 -0.00023 -2.82796 Z8 2.82773 -0.00001 0.00000 0.00023 0.00023 2.82796 X9 -1.64696 0.00006 0.00000 0.00005 0.00005 -1.64691 Y9 1.64696 -0.00006 0.00000 -0.00005 -0.00005 1.64691 Z9 -1.64696 0.00006 0.00000 0.00005 0.00005 -1.64691 X10 -0.44040 -0.00009 0.00000 -0.00076 -0.00076 -0.44116 Y10 2.82773 -0.00001 0.00000 0.00023 0.00023 2.82796 Z10 -2.82773 0.00001 0.00000 -0.00023 -0.00023 -2.82796 X11 -2.82773 0.00001 0.00000 -0.00023 -0.00023 -2.82796 Y11 0.44040 0.00009 0.00000 0.00076 0.00076 0.44116 Z11 -2.82773 0.00001 0.00000 -0.00023 -0.00023 -2.82796 X12 -2.82773 0.00001 0.00000 -0.00023 -0.00023 -2.82796 Y12 2.82773 -0.00001 0.00000 0.00023 0.00023 2.82796 Z12 -0.44040 -0.00009 0.00000 -0.00076 -0.00076 -0.44116 X13 1.64696 -0.00006 0.00000 -0.00005 -0.00005 1.64691 Y13 -1.64696 0.00006 0.00000 0.00005 0.00005 -1.64691 Z13 -1.64696 0.00006 0.00000 0.00005 0.00005 -1.64691 X14 2.82773 -0.00001 0.00000 0.00023 0.00023 2.82796 Y14 -2.82773 0.00001 0.00000 -0.00023 -0.00023 -2.82796 Z14 -0.44040 -0.00009 0.00000 -0.00076 -0.00076 -0.44116 X15 0.44040 0.00009 0.00000 0.00076 0.00076 0.44116 Y15 -2.82773 0.00001 0.00000 -0.00023 -0.00023 -2.82796 Z15 -2.82773 0.00001 0.00000 -0.00023 -0.00023 -2.82796 X16 2.82773 -0.00001 0.00000 0.00023 0.00023 2.82796 Y16 -0.44040 -0.00009 0.00000 -0.00076 -0.00076 -0.44116 Z16 -2.82773 0.00001 0.00000 -0.00023 -0.00023 -2.82796 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 0.000091 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000762 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-4.122561D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-130|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)|JGH1 16|22-May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connecti vity||[N(CH3)4]+ Optimisation + Frequency||1,1|C,0.871534,0.871534,0.8 71534|H,1.496372,0.23305,1.496372|H,1.496372,1.496372,0.23305|H,0.2330 5,1.496372,1.496372|C,-0.871534,-0.871534,0.871534|H,-1.496372,-0.2330 5,1.496372|H,-1.496372,-1.496372,0.23305|H,-0.23305,-1.496372,1.496372 |C,-0.871534,0.871534,-0.871534|H,-0.23305,1.496372,-1.496372|H,-1.496 372,0.23305,-1.496372|H,-1.496372,1.496372,-0.23305|C,0.871534,-0.8715 34,-0.871534|H,1.496372,-1.496372,-0.23305|H,0.23305,-1.496372,-1.4963 72|H,1.496372,-0.23305,-1.496372|N,0.,0.,0.||Version=EM64W-G09RevD.01| State=1-A1|HF=-214.1813266|RMSD=2.162e-009|RMSF=5.205e-005|ZeroPoint=0 .1645269|Thermal=0.1710055|Dipole=0.,0.,0.|DipoleDeriv=0.1905583,0.120 0819,0.1200819,0.1200819,0.1905583,0.1200819,0.1200819,0.1200819,0.190 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IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 2 minutes 56.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 22 17:20:34 2018.