Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10044. 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 02-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\oja16\Desktop\3rdyearlab\N_ion_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------------- [N(CH3)4]+ Frequency Analysis ----------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87146 0.87146 0.87146 H 1.49623 0.23318 1.49623 H 1.49623 1.49623 0.23318 H 0.23318 1.49623 1.49623 C -0.87146 -0.87146 0.87146 H -1.49623 -0.23318 1.49623 H -1.49623 -1.49623 0.23318 H -0.23318 -1.49623 1.49623 C -0.87146 0.87146 -0.87146 H -0.23318 1.49623 -1.49623 H -1.49623 0.23318 -1.49623 H -1.49623 1.49623 -0.23318 C 0.87146 -0.87146 -0.87146 H 0.23318 -1.49623 -1.49623 H 1.49623 -0.23318 -1.49623 H 1.49623 -1.49623 -0.23318 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 0.871464 0.871464 0.871464 2 1 0 1.496226 0.233177 1.496226 3 1 0 1.496226 1.496226 0.233177 4 1 0 0.233177 1.496226 1.496226 5 6 0 -0.871464 -0.871464 0.871464 6 1 0 -1.496226 -0.233177 1.496226 7 1 0 -1.496226 -1.496226 0.233177 8 1 0 -0.233177 -1.496226 1.496226 9 6 0 -0.871464 0.871464 -0.871464 10 1 0 -0.233177 1.496226 -1.496226 11 1 0 -1.496226 0.233177 -1.496226 12 1 0 -1.496226 1.496226 -0.233177 13 6 0 0.871464 -0.871464 -0.871464 14 1 0 0.233177 -1.496226 -1.496226 15 1 0 1.496226 -0.233177 -1.496226 16 1 0 1.496226 -1.496226 -0.233177 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089984 0.000000 3 H 1.089984 1.786221 0.000000 4 H 1.089984 1.786221 1.786221 0.000000 5 C 2.464872 2.686357 3.408713 2.686357 0.000000 6 H 2.686357 3.028573 3.679796 2.445745 1.089984 7 H 3.408713 3.679796 4.231966 3.679796 1.089984 8 H 2.686357 2.445745 3.679796 3.028573 1.089984 9 C 2.464872 3.408713 2.686357 2.686357 2.464872 10 H 2.686357 3.679796 2.445745 3.028573 3.408713 11 H 3.408713 4.231966 3.679796 3.679796 2.686357 12 H 2.686357 3.679796 3.028573 2.445745 2.686357 13 C 2.464872 2.686357 2.686357 3.408713 2.464872 14 H 3.408713 3.679796 3.679796 4.231966 2.686357 15 H 2.686357 3.028573 2.445745 3.679796 3.408713 16 H 2.686357 2.445745 3.028573 3.679796 2.686357 17 N 1.509420 2.128792 2.128792 2.128792 1.509420 6 7 8 9 10 6 H 0.000000 7 H 1.786221 0.000000 8 H 1.786221 1.786221 0.000000 9 C 2.686357 2.686357 3.408713 0.000000 10 H 3.679796 3.679796 4.231966 1.089984 0.000000 11 H 3.028573 2.445745 3.679796 1.089984 1.786221 12 H 2.445745 3.028573 3.679796 1.089984 1.786221 13 C 3.408713 2.686357 2.686357 2.464872 2.686357 14 H 3.679796 2.445745 3.028573 2.686357 3.028573 15 H 4.231966 3.679796 3.679796 2.686357 2.445745 16 H 3.679796 3.028573 2.445745 3.408713 3.679796 17 N 2.128792 2.128792 2.128792 1.509420 2.128792 11 12 13 14 15 11 H 0.000000 12 H 1.786221 0.000000 13 C 2.686357 3.408713 0.000000 14 H 2.445745 3.679796 1.089984 0.000000 15 H 3.028573 3.679796 1.089984 1.786221 0.000000 16 H 3.679796 4.231966 1.089984 1.786221 1.786221 17 N 2.128792 2.128792 1.509420 2.128792 2.128792 16 17 16 H 0.000000 17 N 2.128792 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 0.871464 0.871464 0.871464 2 1 0 1.496226 0.233177 1.496226 3 1 0 1.496226 1.496226 0.233177 4 1 0 0.233177 1.496226 1.496226 5 6 0 -0.871464 -0.871464 0.871464 6 1 0 -1.496226 -0.233177 1.496226 7 1 0 -1.496226 -1.496226 0.233177 8 1 0 -0.233177 -1.496226 1.496226 9 6 0 -0.871464 0.871464 -0.871464 10 1 0 -0.233177 1.496226 -1.496226 11 1 0 -1.496226 0.233177 -1.496226 12 1 0 -1.496226 1.496226 -0.233177 13 6 0 0.871464 -0.871464 -0.871464 14 1 0 0.233177 -1.496226 -1.496226 15 1 0 1.496226 -0.233177 -1.496226 16 1 0 1.496226 -1.496226 -0.233177 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176574 4.6176574 4.6176574 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 213.0999784382 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181283947 A.U. after 12 cycles NFock= 12 Conv=0.78D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52710525. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.59D-02 3.15D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.91D-04 4.37D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-06 6.38D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.58D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.15D-11 1.13D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.88D-14 4.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.60 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 -- -14.64880 -10.41430 -10.41430 -10.41430 -10.41428 Alpha occ. eigenvalues -- -1.19646 -0.92560 -0.92560 -0.92560 -0.80751 Alpha occ. eigenvalues -- -0.69900 -0.69900 -0.69900 -0.62251 -0.62251 Alpha occ. eigenvalues -- -0.58039 -0.58039 -0.58039 -0.57936 -0.57936 Alpha occ. eigenvalues -- -0.57936 Alpha virt. eigenvalues -- -0.13300 -0.06860 -0.06659 -0.06659 -0.06659 Alpha virt. eigenvalues -- -0.02628 -0.02628 -0.02628 -0.01156 -0.01156 Alpha virt. eigenvalues -- -0.00423 -0.00423 -0.00423 0.03893 0.03893 Alpha virt. eigenvalues -- 0.03893 0.29162 0.29162 0.29162 0.29675 Alpha virt. eigenvalues -- 0.29675 0.37132 0.44845 0.44845 0.44845 Alpha virt. eigenvalues -- 0.54829 0.54829 0.54829 0.62482 0.62482 Alpha virt. eigenvalues -- 0.62482 0.67854 0.67854 0.67854 0.67984 Alpha virt. eigenvalues -- 0.73007 0.73123 0.73123 0.73123 0.73834 Alpha virt. eigenvalues -- 0.73834 0.77929 0.77929 0.77929 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27500 1.27500 1.27500 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30282 1.58822 1.61881 1.61881 Alpha virt. eigenvalues -- 1.61881 1.63906 1.63906 1.69278 1.69278 Alpha virt. eigenvalues -- 1.69278 1.82237 1.82237 1.82237 1.83665 Alpha virt. eigenvalues -- 1.86881 1.86881 1.86881 1.90597 1.91345 Alpha virt. eigenvalues -- 1.91345 1.91345 1.92383 1.92383 2.10507 Alpha virt. eigenvalues -- 2.10507 2.10507 2.21835 2.21835 2.21835 Alpha virt. eigenvalues -- 2.40744 2.40744 2.44153 2.44153 2.44153 Alpha virt. eigenvalues -- 2.47262 2.47866 2.47866 2.47866 2.66444 Alpha virt. eigenvalues -- 2.66444 2.66444 2.71299 2.71299 2.75310 Alpha virt. eigenvalues -- 2.75310 2.75310 2.96034 3.03806 3.03806 Alpha virt. eigenvalues -- 3.03806 3.20557 3.20557 3.20557 3.23360 Alpha virt. eigenvalues -- 3.23360 3.23360 3.32486 3.32486 3.96325 Alpha virt. eigenvalues -- 4.31133 4.33180 4.33180 4.33180 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64880 -10.41430 -10.41430 -10.41430 -10.41428 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 0.00197 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 0.00197 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 0.00197 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 -0.00197 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 0.00197 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 -0.00197 -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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0.00053 0.00024 0.00019 0.00007 -0.00004 116 16 H 1S 0.04381 0.01813 0.01813 0.02592 -0.00084 117 2S 0.02312 0.01517 0.01517 0.02131 -0.00048 118 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 119 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 120 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 121 17 N 1S 0.00086 -0.00006 -0.00006 -0.00006 0.00000 122 2S -0.01291 0.00068 0.00068 0.00068 0.00014 123 2PX 0.00318 -0.00147 0.00311 0.00311 -0.00031 124 2PY 0.00318 0.00311 -0.00147 0.00311 0.00026 125 2PZ 0.00318 0.00311 0.00311 -0.00147 0.00026 126 3S -0.04565 0.00174 0.00174 0.00174 0.00062 127 3PX 0.00205 -0.00500 0.00451 0.00451 -0.00079 128 3PY 0.00205 0.00451 -0.00500 0.00451 0.00053 129 3PZ 0.00205 0.00451 0.00451 -0.00500 0.00053 130 4XX 0.00042 -0.00074 0.00054 0.00054 -0.00001 131 4YY 0.00042 0.00054 -0.00074 0.00054 0.00000 132 4ZZ 0.00042 0.00054 0.00054 -0.00074 0.00000 133 4XY 0.00041 0.00001 0.00001 0.00027 0.00000 134 4XZ 0.00041 0.00001 0.00027 0.00001 0.00000 135 4YZ 0.00041 0.00027 0.00001 0.00001 -0.00004 101 102 103 104 105 101 4YY 0.00056 102 4ZZ 0.00007 0.00056 103 4XY 0.00000 0.00000 0.00150 104 4XZ 0.00000 0.00000 0.00000 0.00150 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 106 14 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 107 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 108 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 109 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 110 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 111 15 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 112 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 113 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 114 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 115 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 116 16 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 117 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 118 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 119 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 120 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 121 17 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00062 0.00062 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 107 108 109 110 106 14 H 1S 0.21396 107 2S 0.09194 0.10130 108 3PX 0.00000 0.00000 0.00021 109 3PY 0.00000 0.00000 0.00000 0.00026 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 111 15 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 112 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 113 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 114 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 117 2S -0.00527 -0.01262 0.00008 0.00000 0.00009 118 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00008 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 111 112 113 114 115 111 15 H 1S 0.21396 112 2S 0.09194 0.10130 113 3PX 0.00000 0.00000 0.00026 114 3PY 0.00000 0.00000 0.00000 0.00021 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 116 16 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 117 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00008 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 0.00000 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 116 117 118 119 120 116 16 H 1S 0.21396 117 2S 0.09194 0.10130 118 3PX 0.00000 0.00000 0.00026 119 3PY 0.00000 0.00000 0.00000 0.00026 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 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 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40080 123 2PX 0.00000 0.00000 0.53112 124 2PY 0.00000 0.00000 0.00000 0.53112 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53112 126 3S -0.03896 0.38780 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15965 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15965 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15965 130 4XX -0.00068 -0.00460 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 0.64202 127 3PX 0.00000 0.18059 128 3PY 0.00000 0.00000 0.18059 129 3PZ 0.00000 0.00000 0.00000 0.18059 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00118 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00006 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00006 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00118 132 4ZZ -0.00006 0.00118 133 4XY 0.00000 0.00000 0.00136 134 4XZ 0.00000 0.00000 0.00000 0.00136 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.69703 4 2PY 0.69703 5 2PZ 0.69703 6 3S 0.60765 7 3PX 0.27012 8 3PY 0.27012 9 3PZ 0.27012 10 4XX -0.01202 11 4YY -0.01202 12 4ZZ -0.01202 13 4XY 0.01189 14 4XZ 0.01189 15 4YZ 0.01189 16 2 H 1S 0.52584 17 2S 0.28066 18 3PX 0.00421 19 3PY 0.00345 20 3PZ 0.00421 21 3 H 1S 0.52584 22 2S 0.28066 23 3PX 0.00421 24 3PY 0.00421 25 3PZ 0.00345 26 4 H 1S 0.52584 27 2S 0.28066 28 3PX 0.00345 29 3PY 0.00421 30 3PZ 0.00421 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69703 34 2PY 0.69703 35 2PZ 0.69703 36 3S 0.60765 37 3PX 0.27012 38 3PY 0.27012 39 3PZ 0.27012 40 4XX -0.01202 41 4YY -0.01202 42 4ZZ -0.01202 43 4XY 0.01189 44 4XZ 0.01189 45 4YZ 0.01189 46 6 H 1S 0.52584 47 2S 0.28066 48 3PX 0.00421 49 3PY 0.00345 50 3PZ 0.00421 51 7 H 1S 0.52584 52 2S 0.28066 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52584 57 2S 0.28066 58 3PX 0.00345 59 3PY 0.00421 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69703 64 2PY 0.69703 65 2PZ 0.69703 66 3S 0.60765 67 3PX 0.27012 68 3PY 0.27012 69 3PZ 0.27012 70 4XX -0.01202 71 4YY -0.01202 72 4ZZ -0.01202 73 4XY 0.01189 74 4XZ 0.01189 75 4YZ 0.01189 76 10 H 1S 0.52584 77 2S 0.28066 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52584 82 2S 0.28066 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52584 87 2S 0.28066 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.69703 94 2PY 0.69703 95 2PZ 0.69703 96 3S 0.60765 97 3PX 0.27012 98 3PY 0.27012 99 3PZ 0.27012 100 4XX -0.01202 101 4YY -0.01202 102 4ZZ -0.01202 103 4XY 0.01189 104 4XZ 0.01189 105 4YZ 0.01189 106 14 H 1S 0.52584 107 2S 0.28066 108 3PX 0.00345 109 3PY 0.00421 110 3PZ 0.00421 111 15 H 1S 0.52584 112 2S 0.28066 113 3PX 0.00421 114 3PY 0.00345 115 3PZ 0.00421 116 16 H 1S 0.52584 117 2S 0.28066 118 3PX 0.00421 119 3PY 0.00421 120 3PZ 0.00345 121 17 N 1S 1.99176 122 2S 0.77960 123 2PX 0.82471 124 2PY 0.82471 125 2PZ 0.82471 126 3S 0.88675 127 3PX 0.41430 128 3PY 0.41430 129 3PZ 0.41430 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 4.928532 0.390152 0.390152 0.390152 -0.045918 -0.002990 2 H 0.390152 0.499873 -0.023042 -0.023042 -0.002990 -0.000389 3 H 0.390152 -0.023042 0.499873 -0.023042 0.003863 0.000010 4 H 0.390152 -0.023042 -0.023042 0.499873 -0.002990 0.003156 5 C -0.045918 -0.002990 0.003863 -0.002990 4.928532 0.390152 6 H -0.002990 -0.000389 0.000010 0.003156 0.390152 0.499873 7 H 0.003863 0.000010 -0.000192 0.000010 0.390152 -0.023042 8 H -0.002990 0.003156 0.000010 -0.000389 0.390152 -0.023042 9 C -0.045918 0.003863 -0.002990 -0.002990 -0.045918 -0.002990 10 H -0.002990 0.000010 0.003156 -0.000389 0.003863 0.000010 11 H 0.003863 -0.000192 0.000010 0.000010 -0.002990 -0.000389 12 H -0.002990 0.000010 -0.000389 0.003156 -0.002990 0.003156 13 C -0.045918 -0.002990 -0.002990 0.003863 -0.045918 0.003863 14 H 0.003863 0.000010 0.000010 -0.000192 -0.002990 0.000010 15 H -0.002990 -0.000389 0.003156 0.000010 0.003863 -0.000192 16 H -0.002990 0.003156 -0.000389 0.000010 -0.002990 0.000010 17 N 0.240710 -0.028839 -0.028839 -0.028839 0.240710 -0.028839 7 8 9 10 11 12 1 C 0.003863 -0.002990 -0.045918 -0.002990 0.003863 -0.002990 2 H 0.000010 0.003156 0.003863 0.000010 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002990 0.003156 0.000010 -0.000389 4 H 0.000010 -0.000389 -0.002990 -0.000389 0.000010 0.003156 5 C 0.390152 0.390152 -0.045918 0.003863 -0.002990 -0.002990 6 H -0.023042 -0.023042 -0.002990 0.000010 -0.000389 0.003156 7 H 0.499873 -0.023042 -0.002990 0.000010 0.003156 -0.000389 8 H -0.023042 0.499873 0.003863 -0.000192 0.000010 0.000010 9 C -0.002990 0.003863 4.928532 0.390152 0.390152 0.390152 10 H 0.000010 -0.000192 0.390152 0.499873 -0.023042 -0.023042 11 H 0.003156 0.000010 0.390152 -0.023042 0.499873 -0.023042 12 H -0.000389 0.000010 0.390152 -0.023042 -0.023042 0.499873 13 C -0.002990 -0.002990 -0.045918 -0.002990 -0.002990 0.003863 14 H 0.003156 -0.000389 -0.002990 -0.000389 0.003156 0.000010 15 H 0.000010 0.000010 -0.002990 0.003156 -0.000389 0.000010 16 H -0.000389 0.003156 0.003863 0.000010 0.000010 -0.000192 17 N -0.028839 -0.028839 0.240710 -0.028839 -0.028839 -0.028839 13 14 15 16 17 1 C -0.045918 0.003863 -0.002990 -0.002990 0.240710 2 H -0.002990 0.000010 -0.000389 0.003156 -0.028839 3 H -0.002990 0.000010 0.003156 -0.000389 -0.028839 4 H 0.003863 -0.000192 0.000010 0.000010 -0.028839 5 C -0.045918 -0.002990 0.003863 -0.002990 0.240710 6 H 0.003863 0.000010 -0.000192 0.000010 -0.028839 7 H -0.002990 0.003156 0.000010 -0.000389 -0.028839 8 H -0.002990 -0.000389 0.000010 0.003156 -0.028839 9 C -0.045918 -0.002990 -0.002990 0.003863 0.240710 10 H -0.002990 -0.000389 0.003156 0.000010 -0.028839 11 H -0.002990 0.003156 -0.000389 0.000010 -0.028839 12 H 0.003863 0.000010 0.000010 -0.000192 -0.028839 13 C 4.928532 0.390152 0.390152 0.390152 0.240710 14 H 0.390152 0.499873 -0.023042 -0.023042 -0.028839 15 H 0.390152 -0.023042 0.499873 -0.023042 -0.028839 16 H 0.390152 -0.023042 -0.023042 0.499873 -0.028839 17 N 0.240710 -0.028839 -0.028839 -0.028839 6.780420 Mulliken charges: 1 1 C -0.195596 2 H 0.181631 3 H 0.181631 4 H 0.181631 5 C -0.195596 6 H 0.181631 7 H 0.181631 8 H 0.181631 9 C -0.195596 10 H 0.181631 11 H 0.181631 12 H 0.181631 13 C -0.195596 14 H 0.181631 15 H 0.181631 16 H 0.181631 17 N -0.397189 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349297 5 C 0.349297 9 C 0.349297 13 C 0.349297 17 N -0.397189 APT charges: 1 1 C 0.190704 2 H 0.049970 3 H 0.049970 4 H 0.049970 5 C 0.190704 6 H 0.049970 7 H 0.049970 8 H 0.049970 9 C 0.190704 10 H 0.049970 11 H 0.049970 12 H 0.049970 13 C 0.190704 14 H 0.049970 15 H 0.049970 16 H 0.049970 17 N -0.362453 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340613 5 C 0.340613 9 C 0.340613 13 C 0.340613 17 N -0.362453 Electronic spatial extent (au): = 447.0926 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= -25.8368 YY= -25.8368 ZZ= -25.8368 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= 0.9886 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0693 YYYY= -181.0693 ZZZZ= -181.0693 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9772 XXZZ= -53.9772 YYZZ= -53.9772 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130999784382D+02 E-N=-9.116622177584D+02 KE= 2.120149319643D+02 Symmetry A KE= 8.621830886924D+01 Symmetry B1 KE= 4.193220769836D+01 Symmetry B2 KE= 4.193220769836D+01 Symmetry B3 KE= 4.193220769836D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648796 21.960532 2 (T2)--O -10.414297 15.884862 3 (T2)--O -10.414297 15.884862 4 (T2)--O -10.414297 15.884862 5 (A1)--O -10.414278 15.880931 6 (A1)--O -1.196463 1.779428 7 (T2)--O -0.925601 1.425139 8 (T2)--O -0.925601 1.425139 9 (T2)--O -0.925601 1.425139 10 (A1)--O -0.807514 1.477630 11 (T2)--O -0.698997 1.209850 12 (T2)--O -0.698997 1.209850 13 (T2)--O -0.698997 1.209850 14 (E)--O -0.622512 1.005316 15 (E)--O -0.622512 1.005316 16 (T1)--O -0.580391 1.123636 17 (T1)--O -0.580391 1.123636 18 (T1)--O -0.580391 1.123636 19 (T2)--O -0.579363 1.322617 20 (T2)--O -0.579363 1.322617 21 (T2)--O -0.579363 1.322617 22 (A1)--V -0.133000 1.097978 23 (A1)--V -0.068603 1.893581 24 (T2)--V -0.066586 1.237486 25 (T2)--V -0.066586 1.237486 26 (T2)--V -0.066586 1.237486 27 (T2)--V -0.026283 1.422694 28 (T2)--V -0.026283 1.422694 29 (T2)--V -0.026283 1.422694 30 (E)--V -0.011556 0.925482 31 (E)--V -0.011556 0.925482 32 (T2)--V -0.004226 1.250187 33 (T2)--V -0.004226 1.250187 34 (T2)--V -0.004226 1.250187 35 (T1)--V 0.038928 1.082258 36 (T1)--V 0.038928 1.082258 37 (T1)--V 0.038928 1.082258 38 (T2)--V 0.291624 1.860591 39 (T2)--V 0.291624 1.860591 40 (T2)--V 0.291624 1.860591 41 (E)--V 0.296748 1.612058 42 (E)--V 0.296748 1.612058 43 (A1)--V 0.371321 2.562064 44 (T2)--V 0.448453 1.799336 45 (T2)--V 0.448453 1.799336 46 (T2)--V 0.448453 1.799336 47 (T2)--V 0.548287 2.690440 48 (T2)--V 0.548287 2.690440 49 (T2)--V 0.548287 2.690440 50 (T1)--V 0.624816 2.183856 51 (T1)--V 0.624816 2.183856 52 (T1)--V 0.624816 2.183856 53 (T1)--V 0.678537 2.039791 54 (T1)--V 0.678537 2.039791 55 (T1)--V 0.678537 2.039791 56 (A1)--V 0.679837 2.465019 57 (A1)--V 0.730074 2.009149 58 (T2)--V 0.731233 2.542747 59 (T2)--V 0.731233 2.542747 60 (T2)--V 0.731233 2.542747 61 (E)--V 0.738345 2.409841 62 (E)--V 0.738345 2.409841 63 (T2)--V 0.779294 2.515455 64 (T2)--V 0.779294 2.515455 65 (T2)--V 0.779294 2.515455 66 (E)--V 1.035891 2.366883 67 (E)--V 1.035891 2.366883 68 (T2)--V 1.275001 2.475951 69 (T2)--V 1.275001 2.475951 70 (T2)--V 1.275001 2.475951 71 (T1)--V 1.302819 2.559950 72 (T1)--V 1.302819 2.559950 73 (T1)--V 1.302819 2.559950 74 (A1)--V 1.588223 3.270543 75 (T2)--V 1.618810 3.118098 76 (T2)--V 1.618810 3.118098 77 (T2)--V 1.618810 3.118098 78 (E)--V 1.639058 2.948585 79 (E)--V 1.639058 2.948585 80 (T2)--V 1.692782 3.373054 81 (T2)--V 1.692782 3.373054 82 (T2)--V 1.692782 3.373054 83 (T1)--V 1.822367 2.892329 84 (T1)--V 1.822367 2.892329 85 (T1)--V 1.822367 2.892329 86 (A2)--V 1.836654 2.834381 87 (T2)--V 1.868812 3.234938 88 (T2)--V 1.868812 3.234938 89 (T2)--V 1.868812 3.234938 90 (A1)--V 1.905972 3.698933 91 (T1)--V 1.913445 3.203090 92 (T1)--V 1.913445 3.203090 93 (T1)--V 1.913445 3.203090 94 (E)--V 1.923835 3.138988 95 (E)--V 1.923835 3.138988 96 (T2)--V 2.105066 3.465858 97 (T2)--V 2.105066 3.465858 98 (T2)--V 2.105066 3.465858 99 (T1)--V 2.218346 3.347559 100 (T1)--V 2.218346 3.347559 101 (T1)--V 2.218346 3.347559 102 (E)--V 2.407436 3.680116 103 (E)--V 2.407436 3.680116 104 (T2)--V 2.441532 3.628563 105 (T2)--V 2.441532 3.628563 106 (T2)--V 2.441532 3.628563 107 (A1)--V 2.472617 3.569045 108 (T2)--V 2.478656 3.769105 109 (T2)--V 2.478656 3.769105 110 (T2)--V 2.478656 3.769105 111 (T1)--V 2.664445 3.788889 112 (T1)--V 2.664445 3.788889 113 (T1)--V 2.664445 3.788889 114 (E)--V 2.712986 4.020911 115 (E)--V 2.712986 4.020911 116 (T2)--V 2.753104 4.202007 117 (T2)--V 2.753104 4.202007 118 (T2)--V 2.753104 4.202007 119 (A1)--V 2.960342 4.910204 120 (T2)--V 3.038061 4.952258 121 (T2)--V 3.038061 4.952258 122 (T2)--V 3.038061 4.952258 123 (T1)--V 3.205569 5.057638 124 (T1)--V 3.205569 5.057638 125 (T1)--V 3.205569 5.057638 126 (T2)--V 3.233602 5.100012 127 (T2)--V 3.233602 5.100012 128 (T2)--V 3.233602 5.100012 129 (E)--V 3.324860 5.148109 130 (E)--V 3.324860 5.148109 131 (A1)--V 3.963248 10.541310 132 (A1)--V 4.311334 10.095540 133 (T2)--V 4.331800 10.115448 134 (T2)--V 4.331800 10.115448 135 (T2)--V 4.331800 10.115448 Total kinetic energy from orbitals= 2.120149319643D+02 Exact polarizability: 47.602 0.000 47.602 0.000 0.000 47.602 Approx polarizability: 63.519 0.000 63.519 0.000 0.000 63.519 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [N(CH3)4]+ Frequency Analysis 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 -10.29157 2 C 1 S Val( 2S) 1.11506 -0.47625 3 C 1 S Ryd( 3S) 0.00132 1.10849 4 C 1 S Ryd( 4S) 0.00001 4.13165 5 C 1 px Val( 2p) 1.11810 -0.28831 6 C 1 px Ryd( 3p) 0.00313 0.48239 7 C 1 py Val( 2p) 1.11810 -0.28831 8 C 1 py Ryd( 3p) 0.00313 0.48239 9 C 1 pz Val( 2p) 1.11810 -0.28831 10 C 1 pz Ryd( 3p) 0.00313 0.48239 11 C 1 dxy Ryd( 3d) 0.00114 2.26530 12 C 1 dxz Ryd( 3d) 0.00114 2.26530 13 C 1 dyz Ryd( 3d) 0.00114 2.26530 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85440 15 C 1 dz2 Ryd( 3d) 0.00017 1.85440 16 H 2 S Val( 1S) 0.72997 -0.09180 17 H 2 S Ryd( 2S) 0.00050 0.47448 18 H 2 px Ryd( 2p) 0.00019 2.37480 19 H 2 py Ryd( 2p) 0.00012 2.35360 20 H 2 pz Ryd( 2p) 0.00019 2.37480 21 H 3 S Val( 1S) 0.72997 -0.09180 22 H 3 S Ryd( 2S) 0.00050 0.47448 23 H 3 px Ryd( 2p) 0.00019 2.37480 24 H 3 py Ryd( 2p) 0.00019 2.37480 25 H 3 pz Ryd( 2p) 0.00012 2.35360 26 H 4 S Val( 1S) 0.72997 -0.09180 27 H 4 S Ryd( 2S) 0.00050 0.47448 28 H 4 px Ryd( 2p) 0.00012 2.35360 29 H 4 py Ryd( 2p) 0.00019 2.37480 30 H 4 pz Ryd( 2p) 0.00019 2.37480 31 C 5 S Cor( 1S) 1.99947 -10.29157 32 C 5 S Val( 2S) 1.11506 -0.47625 33 C 5 S Ryd( 3S) 0.00132 1.10849 34 C 5 S Ryd( 4S) 0.00001 4.13165 35 C 5 px Val( 2p) 1.11810 -0.28831 36 C 5 px Ryd( 3p) 0.00313 0.48239 37 C 5 py Val( 2p) 1.11810 -0.28831 38 C 5 py Ryd( 3p) 0.00313 0.48239 39 C 5 pz Val( 2p) 1.11810 -0.28831 40 C 5 pz Ryd( 3p) 0.00313 0.48239 41 C 5 dxy Ryd( 3d) 0.00114 2.26530 42 C 5 dxz Ryd( 3d) 0.00114 2.26530 43 C 5 dyz Ryd( 3d) 0.00114 2.26530 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85440 45 C 5 dz2 Ryd( 3d) 0.00017 1.85440 46 H 6 S Val( 1S) 0.72997 -0.09180 47 H 6 S Ryd( 2S) 0.00050 0.47448 48 H 6 px Ryd( 2p) 0.00019 2.37480 49 H 6 py Ryd( 2p) 0.00012 2.35360 50 H 6 pz Ryd( 2p) 0.00019 2.37480 51 H 7 S Val( 1S) 0.72997 -0.09180 52 H 7 S Ryd( 2S) 0.00050 0.47448 53 H 7 px Ryd( 2p) 0.00019 2.37480 54 H 7 py Ryd( 2p) 0.00019 2.37480 55 H 7 pz Ryd( 2p) 0.00012 2.35360 56 H 8 S Val( 1S) 0.72997 -0.09180 57 H 8 S Ryd( 2S) 0.00050 0.47448 58 H 8 px Ryd( 2p) 0.00012 2.35360 59 H 8 py Ryd( 2p) 0.00019 2.37480 60 H 8 pz Ryd( 2p) 0.00019 2.37480 61 C 9 S Cor( 1S) 1.99947 -10.29157 62 C 9 S Val( 2S) 1.11506 -0.47625 63 C 9 S Ryd( 3S) 0.00132 1.10849 64 C 9 S Ryd( 4S) 0.00001 4.13165 65 C 9 px Val( 2p) 1.11810 -0.28831 66 C 9 px Ryd( 3p) 0.00313 0.48239 67 C 9 py Val( 2p) 1.11810 -0.28831 68 C 9 py Ryd( 3p) 0.00313 0.48239 69 C 9 pz Val( 2p) 1.11810 -0.28831 70 C 9 pz Ryd( 3p) 0.00313 0.48239 71 C 9 dxy Ryd( 3d) 0.00114 2.26530 72 C 9 dxz Ryd( 3d) 0.00114 2.26530 73 C 9 dyz Ryd( 3d) 0.00114 2.26530 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85440 75 C 9 dz2 Ryd( 3d) 0.00017 1.85440 76 H 10 S Val( 1S) 0.72997 -0.09180 77 H 10 S Ryd( 2S) 0.00050 0.47448 78 H 10 px Ryd( 2p) 0.00012 2.35360 79 H 10 py Ryd( 2p) 0.00019 2.37480 80 H 10 pz Ryd( 2p) 0.00019 2.37480 81 H 11 S Val( 1S) 0.72997 -0.09180 82 H 11 S Ryd( 2S) 0.00050 0.47448 83 H 11 px Ryd( 2p) 0.00019 2.37480 84 H 11 py Ryd( 2p) 0.00012 2.35360 85 H 11 pz Ryd( 2p) 0.00019 2.37480 86 H 12 S Val( 1S) 0.72997 -0.09180 87 H 12 S Ryd( 2S) 0.00050 0.47448 88 H 12 px Ryd( 2p) 0.00019 2.37480 89 H 12 py Ryd( 2p) 0.00019 2.37480 90 H 12 pz Ryd( 2p) 0.00012 2.35360 91 C 13 S Cor( 1S) 1.99947 -10.29157 92 C 13 S Val( 2S) 1.11506 -0.47625 93 C 13 S Ryd( 3S) 0.00132 1.10849 94 C 13 S Ryd( 4S) 0.00001 4.13165 95 C 13 px Val( 2p) 1.11810 -0.28831 96 C 13 px Ryd( 3p) 0.00313 0.48239 97 C 13 py Val( 2p) 1.11810 -0.28831 98 C 13 py Ryd( 3p) 0.00313 0.48239 99 C 13 pz Val( 2p) 1.11810 -0.28831 100 C 13 pz Ryd( 3p) 0.00313 0.48239 101 C 13 dxy Ryd( 3d) 0.00114 2.26530 102 C 13 dxz Ryd( 3d) 0.00114 2.26530 103 C 13 dyz Ryd( 3d) 0.00114 2.26530 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85440 105 C 13 dz2 Ryd( 3d) 0.00017 1.85440 106 H 14 S Val( 1S) 0.72997 -0.09180 107 H 14 S Ryd( 2S) 0.00050 0.47448 108 H 14 px Ryd( 2p) 0.00012 2.35360 109 H 14 py Ryd( 2p) 0.00019 2.37480 110 H 14 pz Ryd( 2p) 0.00019 2.37480 111 H 15 S Val( 1S) 0.72997 -0.09180 112 H 15 S Ryd( 2S) 0.00050 0.47448 113 H 15 px Ryd( 2p) 0.00019 2.37480 114 H 15 py Ryd( 2p) 0.00012 2.35360 115 H 15 pz Ryd( 2p) 0.00019 2.37480 116 H 16 S Val( 1S) 0.72997 -0.09180 117 H 16 S Ryd( 2S) 0.00050 0.47448 118 H 16 px Ryd( 2p) 0.00019 2.37480 119 H 16 py Ryd( 2p) 0.00019 2.37480 120 H 16 pz Ryd( 2p) 0.00012 2.35360 121 N 17 S Cor( 1S) 1.99950 -14.47976 122 N 17 S Val( 2S) 1.25379 -0.81908 123 N 17 S Ryd( 3S) 0.00062 1.57280 124 N 17 S Ryd( 4S) 0.00000 3.84422 125 N 17 px Val( 2p) 1.34528 -0.49707 126 N 17 px Ryd( 3p) 0.00024 0.77523 127 N 17 py Val( 2p) 1.34528 -0.49707 128 N 17 py Ryd( 3p) 0.00024 0.77523 129 N 17 pz Val( 2p) 1.34528 -0.49707 130 N 17 pz Ryd( 3p) 0.00024 0.77523 131 N 17 dxy Ryd( 3d) 0.00106 2.14139 132 N 17 dxz Ryd( 3d) 0.00106 2.14139 133 N 17 dyz Ryd( 3d) 0.00106 2.14139 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71282 135 N 17 dz2 Ryd( 3d) 0.00070 1.71282 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48332 1.99947 4.46936 0.01449 6.48332 H 2 0.26902 0.00000 0.72997 0.00100 0.73098 H 3 0.26902 0.00000 0.72997 0.00100 0.73098 H 4 0.26902 0.00000 0.72997 0.00100 0.73098 C 5 -0.48332 1.99947 4.46936 0.01449 6.48332 H 6 0.26902 0.00000 0.72997 0.00100 0.73098 H 7 0.26902 0.00000 0.72997 0.00100 0.73098 H 8 0.26902 0.00000 0.72997 0.00100 0.73098 C 9 -0.48332 1.99947 4.46936 0.01449 6.48332 H 10 0.26902 0.00000 0.72997 0.00100 0.73098 H 11 0.26902 0.00000 0.72997 0.00100 0.73098 H 12 0.26902 0.00000 0.72997 0.00100 0.73098 C 13 -0.48332 1.99947 4.46936 0.01449 6.48332 H 14 0.26902 0.00000 0.72997 0.00100 0.73098 H 15 0.26902 0.00000 0.72997 0.00100 0.73098 H 16 0.26902 0.00000 0.72997 0.00100 0.73098 N 17 -0.29503 1.99950 5.28963 0.00591 7.29503 ======================================================================= * Total * 1.00000 9.99736 31.92672 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92672 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) 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 41.82962 0.17038 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83228 ( 99.476% of 32) ================== ============================ Total Lewis 41.82962 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12715 ( 0.303% of 42) Rydberg non-Lewis 0.04323 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17038 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 -0.5152 0.0245 0.4843 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 0.4843 0.0069 -0.5152 0.0245 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0245 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 -0.5152 0.0245 -0.4843 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 0.4843 0.0069 0.5152 -0.0245 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0245 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0245 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 0.5152 -0.0245 0.4843 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 -0.4843 -0.0069 -0.5152 0.0245 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0245 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 0.5152 -0.0245 -0.4843 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 -0.4843 -0.0069 0.5152 -0.0245 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8145* 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 0.1957 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0178 0.7748 0.2008 -0.1031 -0.0977 -0.0030 -0.1957 24. (0.00145) RY*( 3) C 1 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0759 0.0759 0.0759 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 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%)d50.41( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.66( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.22( 4.30%)d48.53( 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%)d26.88( 96.41%) 31. (0.00000) RY*(10) C 1 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0203 0.0294 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 0.0294 0.0294 -0.0203 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0203 0.0294 0.0294 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1957 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0178 0.7748 0.2008 0.1031 0.0977 -0.0030 -0.1957 46. (0.00145) RY*( 3) C 5 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0759 -0.0759 -0.0759 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 -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%)d50.41( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.66( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.22( 4.30%)d48.53( 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%)d26.88( 96.41%) 53. (0.00000) RY*(10) C 5 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0203 0.0294 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0203 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 -0.0294 0.0294 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1957 -0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0178 0.7748 0.2008 0.1031 -0.0977 0.0030 0.1957 68. (0.00145) RY*( 3) C 9 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0759 0.0759 -0.0759 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 -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%)d50.41( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.66( 93.78%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.22( 4.30%)d48.53( 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%)d26.88( 96.41%) 75. (0.00000) RY*(10) C 9 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 0.0294 -0.0294 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0203 -0.0294 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0203 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1957 0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0178 0.7748 0.2008 -0.1031 0.0977 0.0030 0.1957 90. (0.00145) RY*( 3) C 13 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0759 -0.0759 0.0759 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 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%)d50.41( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.66( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.22( 4.30%)d48.53( 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%)d26.88( 96.41%) 97. (0.00000) RY*(10) C 13 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0203 -0.0294 -0.0294 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 0.0294 0.0203 -0.0294 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0203 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 112. (0.00062) RY*( 3) N 17 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.76%)d16.35( 94.24%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9707 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.76%)d16.35( 94.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2393 0.9707 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.76%)d16.35( 94.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2393 0.0000 0.0000 0.0000 0.9707 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.2392 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2392 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 0.0000 0.2392 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 0.5152 -0.0245 -0.4843 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.4843 -0.0069 0.5152 -0.0245 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 122. (0.00459) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0245 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8145* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 124. (0.00459) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.5152 -0.0245 0.4843 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.4843 -0.0069 -0.5152 0.0245 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0245 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8145* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0245 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.5152 0.0245 -0.4843 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 130. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.4843 0.0069 0.5152 -0.0245 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8145* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0245 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 133. (0.00459) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.5152 0.0245 0.4843 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 134. (0.00459) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 0.4843 0.0069 -0.5152 0.0245 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8145* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 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 /132. BD*( 1) C 13 - H 14 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 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /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 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.98 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 -0.71147 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71147 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71147 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90688 45(v),125(v),129(v),132(v) 88(v),66(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71147 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71147 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71147 131(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90688 23(v),121(v),128(v),133(v) 66(v),88(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71147 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71147 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71147 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90688 89(v),120(v),126(v),134(v) 44(v),22(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71147 123(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71147 127(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71147 131(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90688 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 -10.29143 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29143 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29143 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29143 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47989 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69103 23. RY*( 2) C 1 0.00304 0.69103 24. RY*( 3) C 1 0.00145 0.91453 25. RY*( 4) C 1 0.00027 0.83237 26. RY*( 5) C 1 0.00001 2.16158 27. RY*( 6) C 1 0.00001 2.16148 28. RY*( 7) C 1 0.00001 2.16021 29. RY*( 8) C 1 0.00001 1.83167 30. RY*( 9) C 1 0.00001 1.83165 31. RY*( 10) C 1 0.00000 3.88452 32. RY*( 1) H 2 0.00050 0.46975 33. RY*( 2) H 2 0.00006 2.17045 34. RY*( 3) H 2 0.00005 2.16001 35. RY*( 4) H 2 0.00000 2.77244 36. RY*( 1) H 3 0.00050 0.46975 37. RY*( 2) H 3 0.00006 2.17045 38. RY*( 3) H 3 0.00005 2.16001 39. RY*( 4) H 3 0.00000 2.77244 40. RY*( 1) H 4 0.00050 0.46975 41. RY*( 2) H 4 0.00006 2.17045 42. RY*( 3) H 4 0.00005 2.16001 43. RY*( 4) H 4 0.00000 2.77244 44. RY*( 1) C 5 0.00304 0.69103 45. RY*( 2) C 5 0.00304 0.69103 46. RY*( 3) C 5 0.00145 0.91453 47. RY*( 4) C 5 0.00027 0.83237 48. RY*( 5) C 5 0.00001 2.16158 49. RY*( 6) C 5 0.00001 2.16148 50. RY*( 7) C 5 0.00001 2.16021 51. RY*( 8) C 5 0.00001 1.83167 52. RY*( 9) C 5 0.00001 1.83165 53. RY*( 10) C 5 0.00000 3.88452 54. RY*( 1) H 6 0.00050 0.46975 55. RY*( 2) H 6 0.00006 2.17045 56. RY*( 3) H 6 0.00005 2.16001 57. RY*( 4) H 6 0.00000 2.77244 58. RY*( 1) H 7 0.00050 0.46975 59. RY*( 2) H 7 0.00006 2.17045 60. RY*( 3) H 7 0.00005 2.16001 61. RY*( 4) H 7 0.00000 2.77244 62. RY*( 1) H 8 0.00050 0.46975 63. RY*( 2) H 8 0.00006 2.17045 64. RY*( 3) H 8 0.00005 2.16001 65. RY*( 4) H 8 0.00000 2.77244 66. RY*( 1) C 9 0.00304 0.69103 67. RY*( 2) C 9 0.00304 0.69103 68. RY*( 3) C 9 0.00145 0.91453 69. RY*( 4) C 9 0.00027 0.83237 70. RY*( 5) C 9 0.00001 2.16158 71. RY*( 6) C 9 0.00001 2.16148 72. RY*( 7) C 9 0.00001 2.16021 73. RY*( 8) C 9 0.00001 1.83167 74. RY*( 9) C 9 0.00001 1.83165 75. RY*( 10) C 9 0.00000 3.88452 76. RY*( 1) H 10 0.00050 0.46975 77. RY*( 2) H 10 0.00006 2.17045 78. RY*( 3) H 10 0.00005 2.16001 79. RY*( 4) H 10 0.00000 2.77244 80. RY*( 1) H 11 0.00050 0.46975 81. RY*( 2) H 11 0.00006 2.17045 82. RY*( 3) H 11 0.00005 2.16001 83. RY*( 4) H 11 0.00000 2.77244 84. RY*( 1) H 12 0.00050 0.46975 85. RY*( 2) H 12 0.00006 2.17045 86. RY*( 3) H 12 0.00005 2.16001 87. RY*( 4) H 12 0.00000 2.77244 88. RY*( 1) C 13 0.00304 0.69103 89. RY*( 2) C 13 0.00304 0.69103 90. RY*( 3) C 13 0.00145 0.91453 91. RY*( 4) C 13 0.00027 0.83237 92. RY*( 5) C 13 0.00001 2.16158 93. RY*( 6) C 13 0.00001 2.16148 94. RY*( 7) C 13 0.00001 2.16021 95. RY*( 8) C 13 0.00001 1.83167 96. RY*( 9) C 13 0.00001 1.83165 97. RY*( 10) C 13 0.00000 3.88452 98. RY*( 1) H 14 0.00050 0.46975 99. RY*( 2) H 14 0.00006 2.17045 100. RY*( 3) H 14 0.00005 2.16001 101. RY*( 4) H 14 0.00000 2.77244 102. RY*( 1) H 15 0.00050 0.46975 103. RY*( 2) H 15 0.00006 2.17045 104. RY*( 3) H 15 0.00005 2.16001 105. RY*( 4) H 15 0.00000 2.77244 106. RY*( 1) H 16 0.00050 0.46975 107. RY*( 2) H 16 0.00006 2.17045 108. RY*( 3) H 16 0.00005 2.16001 109. RY*( 4) H 16 0.00000 2.77244 110. RY*( 1) N 17 0.00070 1.71282 111. RY*( 2) N 17 0.00070 1.71282 112. RY*( 3) N 17 0.00062 1.57250 113. RY*( 4) N 17 0.00058 2.12429 114. RY*( 5) N 17 0.00058 2.12429 115. RY*( 6) N 17 0.00058 2.12429 116. RY*( 7) N 17 0.00022 0.79007 117. RY*( 8) N 17 0.00022 0.79007 118. RY*( 9) N 17 0.00022 0.79007 119. RY*( 10) N 17 0.00000 3.84422 120. BD*( 1) C 1 - H 2 0.00459 0.27809 121. BD*( 1) C 1 - H 3 0.00459 0.27809 122. BD*( 1) C 1 - H 4 0.00459 0.27809 123. BD*( 1) C 1 - N 17 0.01803 0.06158 124. BD*( 1) C 5 - H 6 0.00459 0.27809 125. BD*( 1) C 5 - H 7 0.00459 0.27809 126. BD*( 1) C 5 - H 8 0.00459 0.27809 127. BD*( 1) C 5 - N 17 0.01803 0.06158 128. BD*( 1) C 9 - H 10 0.00459 0.27809 129. BD*( 1) C 9 - H 11 0.00459 0.27809 130. BD*( 1) C 9 - H 12 0.00459 0.27809 131. BD*( 1) C 9 - N 17 0.01803 0.06158 132. BD*( 1) C 13 - H 14 0.00459 0.27809 133. BD*( 1) C 13 - H 15 0.00459 0.27809 134. BD*( 1) C 13 - H 16 0.00459 0.27809 135. BD*( 1) C 13 - N 17 0.01803 0.06158 ------------------------------- Total Lewis 41.82962 ( 99.5943%) Valence non-Lewis 0.12715 ( 0.3027%) Rydberg non-Lewis 0.04323 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0010 -0.0009 -0.0008 18.0173 18.0173 18.0173 Low frequencies --- 184.2077 289.9327 289.9327 Diagonal vibrational polarizability: 1.3978986 1.3978986 1.3978986 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 -- 184.2077 289.9325 289.9325 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0201 0.0512 0.0512 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 0.00 -0.02 0.00 0.02 2 1 0.20 0.00 -0.20 -0.21 0.03 0.21 0.18 0.00 -0.18 3 1 -0.20 0.20 0.00 0.18 -0.18 0.00 -0.21 0.21 0.03 4 1 0.00 -0.20 0.20 -0.03 0.21 -0.21 -0.03 -0.21 0.21 5 6 0.00 0.00 0.00 0.02 -0.02 0.00 -0.02 0.00 -0.02 6 1 -0.20 0.00 -0.20 0.22 -0.03 0.21 0.18 0.00 0.18 7 1 0.20 -0.20 0.00 -0.18 0.18 0.00 -0.21 0.21 -0.03 8 1 0.00 0.20 0.20 0.03 -0.22 -0.21 -0.03 -0.21 -0.21 9 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.02 0.00 -0.02 10 1 0.00 -0.20 -0.20 -0.03 -0.21 -0.21 0.03 -0.22 -0.22 11 1 -0.20 0.00 0.20 -0.21 -0.03 0.21 -0.19 0.00 0.19 12 1 0.20 0.20 0.00 0.18 0.18 0.00 0.22 0.22 -0.03 13 6 0.00 0.00 0.00 0.02 0.02 0.00 0.02 0.00 0.02 14 1 0.00 0.20 -0.20 0.03 0.22 -0.21 0.03 -0.22 0.22 15 1 0.20 0.00 0.20 0.22 0.03 0.21 -0.19 0.00 -0.19 16 1 -0.20 -0.20 0.00 -0.18 -0.18 0.00 0.22 0.22 0.03 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 289.9325 361.6463 361.6463 Red. masses -- 1.0331 2.3465 2.3465 Frc consts -- 0.0512 0.1808 0.1808 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.13 0.01 0.12 -0.07 0.14 -0.08 2 1 -0.22 -0.03 0.22 -0.17 0.01 0.17 0.02 0.30 0.00 3 1 0.22 -0.22 0.03 -0.09 0.10 0.25 -0.15 0.14 -0.16 4 1 0.00 0.19 -0.19 -0.26 -0.08 0.07 -0.14 0.15 -0.16 5 6 0.00 -0.02 -0.02 0.13 -0.01 0.12 0.07 -0.14 -0.08 6 1 -0.21 -0.03 -0.22 0.17 -0.01 0.17 -0.02 -0.30 0.00 7 1 0.22 -0.22 -0.03 0.09 -0.10 0.25 0.15 -0.14 -0.16 8 1 0.00 0.18 0.18 0.26 0.08 0.07 0.14 -0.15 -0.16 9 6 0.00 0.02 0.02 0.13 0.01 -0.12 0.07 0.14 0.08 10 1 0.00 -0.18 -0.18 0.26 -0.08 -0.07 0.14 0.15 0.16 11 1 -0.21 0.03 0.21 0.17 0.01 -0.17 -0.02 0.30 0.00 12 1 0.21 0.21 0.03 0.09 0.10 -0.25 0.15 0.14 0.16 13 6 0.00 0.02 -0.02 -0.13 -0.01 -0.12 -0.07 -0.14 0.08 14 1 0.00 -0.18 0.18 -0.26 0.08 -0.07 -0.14 -0.15 0.16 15 1 -0.21 0.03 -0.21 -0.17 -0.01 -0.17 0.02 -0.30 0.00 16 1 0.21 0.21 -0.03 -0.09 -0.10 -0.25 -0.15 -0.14 0.16 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 455.9849 455.9850 455.9850 Red. masses -- 2.3651 2.3651 2.3651 Frc consts -- 0.2897 0.2897 0.2897 IR Inten -- 0.2489 0.2489 0.2489 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.15 0.06 0.08 -0.02 0.13 0.12 -0.01 -0.06 2 1 0.13 0.28 0.12 -0.05 -0.21 0.06 0.16 -0.08 -0.16 3 1 -0.01 0.15 -0.02 0.19 0.02 0.28 0.09 -0.15 -0.22 4 1 0.00 0.16 -0.01 0.10 -0.07 0.21 0.35 0.12 0.04 5 6 -0.09 0.00 -0.09 0.12 0.03 -0.12 -0.02 -0.15 0.03 6 1 -0.17 -0.01 -0.17 0.05 -0.12 -0.05 -0.12 -0.34 0.13 7 1 -0.02 0.14 -0.30 0.20 0.02 -0.18 0.08 -0.16 -0.07 8 1 -0.30 -0.15 -0.03 0.19 0.02 -0.20 0.09 -0.15 -0.08 9 6 0.06 -0.15 0.06 -0.13 -0.02 -0.08 0.05 0.00 -0.12 10 1 -0.01 -0.16 -0.02 -0.28 0.02 -0.19 0.22 -0.14 -0.09 11 1 0.13 -0.28 0.12 -0.06 -0.21 0.05 0.15 -0.06 -0.17 12 1 -0.02 -0.15 -0.03 -0.21 -0.07 -0.10 -0.04 0.13 -0.34 13 6 -0.09 0.00 -0.09 -0.08 -0.07 0.08 -0.09 0.14 0.10 14 1 -0.30 0.15 -0.02 -0.19 -0.08 0.21 -0.04 0.13 0.05 15 1 -0.17 0.01 -0.17 0.03 -0.30 -0.03 -0.12 0.20 0.13 16 1 -0.03 -0.14 -0.30 -0.21 -0.07 0.20 -0.05 0.14 0.06 17 7 0.10 0.00 0.11 0.03 0.14 -0.03 -0.10 0.05 0.10 10 11 12 A1 T2 T2 Frequencies -- 735.9514 940.6241 940.6241 Red. masses -- 4.0041 2.6856 2.6856 Frc consts -- 1.2778 1.4000 1.4000 IR Inten -- 0.0000 21.7630 21.7630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.08 0.00 -0.05 0.12 0.14 0.14 2 1 -0.15 -0.14 -0.15 -0.18 -0.28 -0.24 0.07 0.00 0.03 3 1 -0.15 -0.15 -0.14 0.07 -0.09 0.01 0.11 0.06 0.05 4 1 -0.14 -0.15 -0.15 0.21 0.08 0.18 0.15 0.15 0.17 5 6 0.15 0.15 -0.15 -0.06 0.02 0.04 0.02 0.04 -0.10 6 1 0.15 0.14 -0.15 -0.19 -0.29 0.24 0.15 0.08 0.00 7 1 0.15 0.15 -0.14 0.11 -0.05 -0.06 -0.12 -0.17 0.23 8 1 0.14 0.15 -0.15 0.20 0.07 -0.19 0.23 0.24 -0.13 9 6 0.15 -0.15 0.15 0.10 -0.07 0.13 0.04 -0.11 0.06 10 1 0.14 -0.15 0.15 0.07 -0.15 0.03 0.21 -0.12 0.23 11 1 0.15 -0.14 0.15 0.23 -0.22 0.16 -0.10 0.21 -0.13 12 1 0.15 -0.15 0.14 -0.08 0.03 -0.14 0.17 -0.03 0.10 13 6 -0.15 0.15 0.15 0.12 -0.09 -0.14 -0.06 -0.02 -0.02 14 1 -0.14 0.15 0.15 0.05 -0.13 -0.03 0.29 -0.21 -0.19 15 1 -0.15 0.14 0.15 0.21 -0.20 -0.16 -0.01 0.13 0.17 16 1 -0.15 0.15 0.14 -0.04 -0.01 0.08 -0.05 0.19 0.17 17 7 0.00 0.00 0.00 -0.11 0.21 0.02 -0.19 -0.09 -0.12 13 14 15 T2 T1 T1 Frequencies -- 940.6241 1077.2896 1077.2896 Red. masses -- 2.6856 1.1940 1.1940 Frc consts -- 1.4000 0.8165 0.8165 IR Inten -- 21.7630 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.04 0.00 0.05 -0.05 0.05 -0.05 0.00 2 1 0.16 0.12 0.00 -0.22 -0.23 -0.11 0.11 0.23 0.22 3 1 -0.21 -0.22 -0.30 0.22 0.11 0.23 -0.11 0.11 0.00 4 1 0.16 0.18 0.03 0.00 -0.11 0.11 -0.23 -0.11 -0.22 5 6 0.13 0.14 -0.10 0.00 0.05 0.05 -0.05 0.05 0.00 6 1 0.01 -0.02 -0.07 -0.22 -0.23 0.11 -0.11 -0.23 0.22 7 1 0.18 0.17 -0.19 0.22 0.11 -0.23 0.11 -0.11 0.00 8 1 0.02 0.03 -0.10 0.00 -0.11 -0.11 0.23 0.11 -0.22 9 6 -0.10 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 0.05 -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 -0.04 0.00 -0.05 0.05 -0.05 -0.05 0.00 14 1 0.07 -0.01 -0.15 0.00 0.11 -0.11 0.23 -0.11 -0.22 15 1 -0.13 0.19 0.07 -0.22 0.23 0.11 -0.11 0.23 0.22 16 1 0.24 -0.15 -0.24 0.22 -0.11 -0.23 0.11 0.11 0.00 17 7 -0.09 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1077.2896 1184.1057 1184.1057 Red. masses -- 1.1940 1.3053 1.3053 Frc consts -- 0.8165 1.0783 1.0783 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.05 -0.03 0.07 -0.04 0.06 -0.01 -0.05 2 1 0.11 0.00 -0.11 -0.21 -0.24 -0.18 -0.09 0.03 0.13 3 1 -0.11 -0.22 -0.23 0.21 0.03 0.15 0.09 0.22 0.20 4 1 0.23 0.22 0.11 0.10 -0.02 0.18 -0.23 -0.22 -0.13 5 6 -0.05 0.00 -0.05 0.03 -0.07 -0.04 -0.06 0.01 -0.05 6 1 0.11 0.00 0.11 0.21 0.24 -0.18 0.09 -0.03 0.13 7 1 -0.11 -0.22 0.23 -0.21 -0.03 0.15 -0.09 -0.22 0.20 8 1 0.23 0.22 -0.11 -0.10 0.02 0.18 0.23 0.22 -0.13 9 6 0.05 0.00 -0.05 0.03 0.07 0.04 -0.06 -0.01 0.05 10 1 -0.23 0.22 -0.11 -0.10 -0.02 -0.18 0.23 -0.22 0.13 11 1 -0.11 0.00 0.11 0.21 -0.24 0.18 0.09 0.03 -0.13 12 1 0.11 -0.22 0.23 -0.21 0.03 -0.15 -0.09 0.22 -0.20 13 6 0.05 0.00 0.05 -0.03 -0.07 0.04 0.06 0.01 0.05 14 1 -0.23 0.22 0.11 0.10 0.02 -0.18 -0.23 0.22 0.13 15 1 -0.11 0.00 -0.11 -0.21 0.24 0.18 -0.09 -0.03 -0.13 16 1 0.11 -0.22 -0.23 0.21 -0.03 -0.15 0.09 -0.22 -0.20 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.4905 1305.4905 1305.4905 Red. masses -- 2.0701 2.0701 2.0701 Frc consts -- 2.0787 2.0787 2.0787 IR Inten -- 1.0746 1.0746 1.0746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.09 -0.04 0.09 -0.01 0.06 0.01 0.04 2 1 0.26 0.06 -0.14 -0.14 -0.23 -0.24 0.03 0.03 0.10 3 1 -0.15 -0.25 -0.23 0.23 -0.14 0.04 -0.09 0.07 -0.05 4 1 0.16 0.29 -0.01 0.14 0.00 0.27 -0.12 -0.03 -0.12 5 6 -0.04 0.00 0.07 -0.04 0.09 0.01 0.08 0.02 0.07 6 1 -0.12 -0.05 0.03 -0.15 -0.23 0.24 -0.22 -0.04 -0.17 7 1 0.14 0.04 -0.14 0.24 -0.13 -0.05 0.10 0.26 -0.19 8 1 0.05 -0.09 -0.10 0.13 -0.01 -0.27 -0.20 -0.28 0.04 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 0.01 -0.12 -0.16 -0.16 0.00 -0.23 11 1 0.19 0.02 -0.20 0.19 -0.19 0.09 0.12 -0.15 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 0.07 0.11 -0.19 0.01 -0.11 0.16 -0.23 0.24 0.16 15 1 -0.19 0.13 0.09 0.18 -0.19 -0.09 -0.13 -0.07 -0.26 16 1 0.22 -0.02 -0.16 -0.19 0.01 0.08 -0.02 -0.29 -0.16 17 7 0.12 0.04 -0.19 0.07 -0.21 0.00 -0.18 -0.06 -0.12 22 23 24 T2 T2 T2 Frequencies -- 1455.2343 1455.2343 1455.2343 Red. masses -- 1.1441 1.1441 1.1441 Frc consts -- 1.4276 1.4276 1.4276 IR Inten -- 5.4547 5.4547 5.4547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.01 -0.02 -0.02 0.03 0.02 0.03 2 1 0.17 0.34 0.15 0.04 0.13 0.08 -0.09 -0.20 -0.09 3 1 0.15 0.16 0.33 0.06 0.08 0.14 -0.12 -0.09 -0.21 4 1 0.33 0.17 0.14 0.12 0.05 0.06 -0.21 -0.09 -0.12 5 6 0.02 0.01 -0.01 -0.04 -0.05 0.04 0.03 0.02 -0.03 6 1 -0.06 -0.09 0.03 0.16 0.36 -0.17 -0.09 -0.19 0.08 7 1 -0.04 -0.03 0.08 0.15 0.18 -0.35 -0.11 -0.08 0.20 8 1 -0.10 -0.06 0.04 0.35 0.17 -0.16 -0.20 -0.08 0.11 9 6 -0.04 0.04 -0.04 0.00 0.01 -0.01 -0.03 0.03 -0.04 10 1 0.31 -0.16 0.13 0.06 -0.02 0.03 0.27 -0.11 0.14 11 1 0.16 -0.32 0.15 0.01 -0.07 0.05 0.11 -0.26 0.12 12 1 0.13 -0.15 0.31 0.02 -0.05 0.07 0.14 -0.12 0.27 13 6 0.02 -0.01 -0.01 -0.03 0.04 0.04 -0.04 0.03 0.04 14 1 -0.12 0.07 0.05 0.28 -0.14 -0.12 0.28 -0.12 -0.15 15 1 -0.07 0.11 0.03 0.13 -0.29 -0.15 0.12 -0.27 -0.12 16 1 -0.05 0.04 0.10 0.12 -0.15 -0.29 0.15 -0.12 -0.28 17 7 -0.02 0.00 -0.03 -0.03 0.00 0.02 -0.01 0.04 0.00 25 26 27 T1 T1 T1 Frequencies -- 1487.2736 1487.2736 1487.2736 Red. masses -- 1.0437 1.0437 1.0437 Frc consts -- 1.3602 1.3602 1.3602 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.02 0.00 0.02 -0.02 0.02 0.00 2 1 0.07 -0.14 -0.19 0.25 0.00 -0.25 0.19 0.14 -0.07 3 1 -0.07 0.19 0.14 0.18 -0.07 0.14 0.26 -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 0.26 0.00 0.25 -0.18 -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 0.26 0.26 -0.14 0.06 0.18 0.14 0.19 0.07 9 6 0.00 0.02 0.02 0.02 0.00 -0.02 -0.02 -0.02 0.00 10 1 0.00 -0.25 -0.25 0.14 0.07 0.19 -0.14 0.19 0.07 11 1 0.07 0.14 -0.19 -0.26 0.00 0.26 0.18 -0.14 -0.06 12 1 -0.07 -0.19 0.14 -0.19 -0.07 -0.14 0.25 0.25 0.00 13 6 0.00 0.02 -0.02 0.02 0.00 0.02 0.02 0.02 0.00 14 1 0.00 -0.25 0.25 0.14 0.07 -0.19 0.14 -0.18 0.06 15 1 0.07 0.14 0.19 -0.25 0.00 -0.25 -0.19 0.14 -0.07 16 1 -0.07 -0.19 -0.14 -0.18 -0.06 0.14 -0.26 -0.25 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1502.0136 1502.0136 1511.5134 Red. masses -- 1.0342 1.0342 1.1771 Frc consts -- 1.3746 1.3746 1.5845 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.01 -0.02 0.01 -0.04 -0.04 -0.04 2 1 0.23 -0.03 -0.26 -0.12 -0.17 -0.03 0.11 0.24 0.11 3 1 0.16 -0.02 0.16 -0.21 0.26 0.06 0.11 0.11 0.24 4 1 -0.13 0.10 -0.22 0.11 0.24 -0.14 0.24 0.11 0.11 5 6 0.02 0.00 0.02 -0.01 0.02 0.01 0.04 0.04 -0.04 6 1 -0.23 0.03 -0.26 0.12 0.17 -0.03 -0.11 -0.24 0.11 7 1 -0.16 0.02 0.16 0.21 -0.26 0.06 -0.11 -0.11 0.24 8 1 0.13 -0.10 -0.22 -0.11 -0.24 -0.14 -0.24 -0.11 0.11 9 6 0.02 0.00 -0.02 -0.01 -0.02 -0.01 0.04 -0.04 0.04 10 1 0.13 0.10 0.22 -0.11 0.24 0.14 -0.24 0.11 -0.11 11 1 -0.23 -0.03 0.26 0.12 -0.17 0.03 -0.11 0.24 -0.11 12 1 -0.16 -0.02 -0.16 0.21 0.26 -0.06 -0.11 0.11 -0.24 13 6 -0.02 0.00 -0.02 0.01 0.02 -0.01 -0.04 0.04 0.04 14 1 -0.13 -0.10 0.22 0.11 -0.24 0.14 0.24 -0.11 -0.11 15 1 0.23 0.03 0.26 -0.12 0.17 0.03 0.11 -0.24 -0.11 16 1 0.16 0.02 -0.16 -0.21 -0.26 -0.06 0.11 -0.11 -0.24 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1532.1822 1532.1822 1532.1822 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4636 1.4636 1.4636 IR Inten -- 53.4208 53.4208 53.4208 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.02 -0.01 0.00 0.01 -0.01 -0.01 2 1 -0.16 0.15 0.30 -0.21 -0.13 0.09 -0.17 -0.12 0.05 3 1 -0.06 -0.15 -0.23 -0.23 0.21 -0.03 -0.20 0.17 -0.02 4 1 0.08 -0.24 0.31 0.17 0.16 0.01 0.13 0.13 -0.02 5 6 -0.01 0.00 0.00 0.01 -0.02 -0.01 0.02 -0.01 0.01 6 1 0.09 -0.01 0.11 -0.05 -0.23 0.16 -0.29 -0.05 -0.25 7 1 0.07 -0.02 -0.06 -0.15 0.29 -0.15 -0.26 0.11 0.16 8 1 -0.07 0.01 0.09 0.08 0.31 0.24 0.21 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 0.19 -0.04 0.14 0.01 0.27 0.28 0.14 -0.15 -0.02 11 1 -0.25 0.05 0.20 -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 -0.02 13 6 0.00 0.02 -0.01 -0.01 0.00 0.00 0.02 0.01 0.01 14 1 0.03 -0.29 0.26 -0.09 0.12 -0.03 0.21 -0.02 -0.17 15 1 0.00 0.21 0.20 0.09 -0.09 0.02 -0.30 0.06 -0.24 16 1 -0.10 -0.25 -0.17 0.12 0.14 0.01 -0.27 -0.12 0.16 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 -- 3089.0872 3089.0872 3089.0872 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7925 5.7925 5.7925 IR Inten -- 1.0629 1.0629 1.0629 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 0.18 -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 0.18 -0.17 -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 -0.16 0.16 0.18 0.17 -0.17 -0.17 -0.16 0.16 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 -0.18 0.18 0.19 0.16 -0.16 -0.17 13 6 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 14 1 -0.19 -0.18 -0.18 -0.16 -0.15 -0.15 -0.17 -0.16 -0.16 15 1 0.17 0.18 -0.17 0.15 0.16 -0.15 0.17 0.18 -0.17 16 1 0.17 -0.17 0.18 0.16 -0.16 0.17 0.16 -0.16 0.17 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3097.3700 3190.4312 3190.4312 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8361 6.6495 6.6495 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 0.00 0.00 -0.01 3 1 0.16 0.16 -0.17 -0.21 -0.20 0.21 -0.19 -0.20 0.21 4 1 -0.17 0.16 0.16 0.00 0.01 0.00 -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 0.00 0.00 0.01 7 1 -0.16 -0.16 -0.17 -0.21 -0.20 -0.21 -0.19 -0.20 -0.21 8 1 0.17 -0.16 0.16 0.00 0.01 0.00 -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 0.00 -0.01 0.21 0.20 -0.20 11 1 -0.16 -0.17 -0.16 0.20 0.21 0.20 -0.01 0.00 0.00 12 1 -0.16 0.16 0.17 -0.20 0.19 0.21 0.20 -0.21 -0.21 13 6 -0.01 0.01 0.01 0.00 -0.03 0.03 -0.03 0.00 -0.03 14 1 -0.17 -0.16 -0.16 0.00 0.00 0.01 0.21 0.20 0.20 15 1 0.16 0.17 -0.16 0.20 0.21 -0.20 -0.01 0.00 0.00 16 1 0.16 -0.16 0.17 -0.20 0.19 -0.21 0.20 -0.21 0.21 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3190.4312 3191.3243 3191.3243 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6495 6.6612 6.6612 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 0.11 -0.10 -0.11 5 6 -0.03 0.03 0.00 0.03 0.00 0.03 0.02 -0.04 -0.02 6 1 0.20 -0.21 -0.20 0.00 0.01 0.01 -0.23 0.24 0.23 7 1 0.00 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 -0.11 0.10 -0.11 9 6 0.03 0.03 0.00 0.03 0.00 -0.03 0.02 0.04 0.02 10 1 -0.21 -0.20 0.20 -0.21 -0.21 0.20 -0.11 -0.10 0.11 11 1 -0.20 -0.21 -0.20 0.00 -0.01 -0.01 -0.23 -0.24 -0.23 12 1 0.01 0.01 0.00 -0.19 0.20 0.21 0.13 -0.12 -0.13 13 6 -0.03 -0.03 0.00 -0.03 0.00 -0.03 -0.02 -0.04 0.02 14 1 0.21 0.20 0.20 0.21 0.21 0.20 0.11 0.10 0.11 15 1 0.20 0.21 -0.20 0.00 0.01 -0.01 0.23 0.24 -0.23 16 1 -0.01 -0.01 0.00 0.19 -0.20 0.21 -0.13 0.12 -0.13 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3196.1879 3196.1879 3196.1879 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6736 6.6736 6.6736 IR Inten -- 0.7891 0.7891 0.7891 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 -0.11 0.12 0.13 -0.13 0.12 -0.23 0.24 -0.23 3 1 0.12 0.13 -0.13 -0.23 -0.23 0.24 0.12 0.11 -0.12 4 1 0.24 -0.23 -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 0.11 0.12 8 1 0.23 -0.22 0.22 0.13 -0.13 0.12 -0.13 0.12 -0.13 9 6 -0.04 -0.02 0.02 0.02 -0.02 -0.04 -0.02 -0.04 -0.02 10 1 0.24 0.23 -0.23 -0.12 -0.12 0.11 0.12 0.11 -0.12 11 1 0.12 0.13 0.13 0.12 0.12 0.11 0.23 0.24 0.22 12 1 0.11 -0.12 -0.12 -0.23 0.23 0.24 -0.13 0.12 0.13 13 6 -0.04 -0.02 -0.02 -0.02 0.02 -0.04 -0.02 -0.04 0.02 14 1 0.24 0.23 0.23 0.12 0.13 0.12 0.12 0.11 0.12 15 1 0.12 0.13 -0.13 -0.12 -0.12 0.11 0.22 0.23 -0.22 16 1 0.11 -0.12 0.12 0.23 -0.23 0.24 -0.13 0.12 -0.12 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.83480 390.83480 390.83480 X 0.97014 0.24254 0.00000 Y -0.24254 0.97014 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22161 0.22161 0.22161 Rotational constants (GHZ): 4.61766 4.61766 4.61766 Zero-point vibrational energy 431052.7 (Joules/Mol) 103.02406 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 265.03 417.15 417.15 417.15 520.33 (Kelvin) 520.33 656.06 656.06 656.06 1058.87 1353.35 1353.35 1353.35 1549.98 1549.98 1549.98 1703.66 1703.66 1878.31 1878.31 1878.31 2093.75 2093.75 2093.75 2139.85 2139.85 2139.85 2161.06 2161.06 2174.73 2204.47 2204.47 2204.47 4444.50 4444.50 4444.50 4456.42 4590.31 4590.31 4590.31 4591.60 4591.60 4598.60 4598.60 4598.60 Zero-point correction= 0.164179 (Hartree/Particle) Thermal correction to Energy= 0.170819 Thermal correction to Enthalpy= 0.171763 Thermal correction to Gibbs Free Energy= 0.137604 Sum of electronic and zero-point Energies= -214.017105 Sum of electronic and thermal Energies= -214.010465 Sum of electronic and thermal Enthalpies= -214.009521 Sum of electronic and thermal Free Energies= -214.043680 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.190 24.836 71.893 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.413 18.874 12.413 Vibration 1 0.631 1.861 2.285 Vibration 2 0.686 1.692 1.474 Vibration 3 0.686 1.692 1.474 Vibration 4 0.686 1.692 1.474 Vibration 5 0.736 1.551 1.115 Vibration 6 0.736 1.551 1.115 Vibration 7 0.814 1.348 0.778 Vibration 8 0.814 1.348 0.778 Vibration 9 0.814 1.348 0.778 Q Log10(Q) Ln(Q) Total Bot 0.508862D-63 -63.293400 -145.738439 Total V=0 0.167366D+13 12.223668 28.146036 Vib (Bot) 0.278477D-74 -74.555211 -171.669717 Vib (Bot) 1 0.108875D+01 0.036928 0.085030 Vib (Bot) 2 0.659603D+00 -0.180717 -0.416117 Vib (Bot) 3 0.659603D+00 -0.180717 -0.416117 Vib (Bot) 4 0.659603D+00 -0.180717 -0.416117 Vib (Bot) 5 0.506267D+00 -0.295621 -0.680692 Vib (Bot) 6 0.506267D+00 -0.295621 -0.680692 Vib (Bot) 7 0.374248D+00 -0.426840 -0.982835 Vib (Bot) 8 0.374248D+00 -0.426840 -0.982835 Vib (Bot) 9 0.374248D+00 -0.426840 -0.982835 Vib (V=0) 0.915919D+01 0.961857 2.214758 Vib (V=0) 1 0.169807D+01 0.229956 0.529493 Vib (V=0) 2 0.132769D+01 0.123098 0.283443 Vib (V=0) 3 0.132769D+01 0.123098 0.283443 Vib (V=0) 4 0.132769D+01 0.123098 0.283443 Vib (V=0) 5 0.121155D+01 0.083342 0.191902 Vib (V=0) 6 0.121155D+01 0.083342 0.191902 Vib (V=0) 7 0.112455D+01 0.050979 0.117382 Vib (V=0) 8 0.112455D+01 0.050979 0.117382 Vib (V=0) 9 0.112455D+01 0.050979 0.117382 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728878D+04 3.862655 8.894092 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047960 -0.000047960 -0.000047960 2 1 0.000064615 -0.000082850 0.000064615 3 1 0.000064615 0.000064615 -0.000082850 4 1 -0.000082850 0.000064615 0.000064615 5 6 0.000047960 0.000047960 -0.000047960 6 1 -0.000064615 0.000082850 0.000064615 7 1 -0.000064615 -0.000064615 -0.000082850 8 1 0.000082850 -0.000064615 0.000064615 9 6 0.000047960 -0.000047960 0.000047960 10 1 0.000082850 0.000064615 -0.000064615 11 1 -0.000064615 -0.000082850 -0.000064615 12 1 -0.000064615 0.000064615 0.000082850 13 6 -0.000047960 0.000047960 0.000047960 14 1 -0.000082850 -0.000064615 -0.000064615 15 1 0.000064615 0.000082850 -0.000064615 16 1 0.000064615 -0.000064615 0.000082850 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082850 RMS 0.000064195 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 --- 0.00129 0.00340 0.00340 0.00340 0.01076 Eigenvalues --- 0.01076 0.01714 0.01714 0.01714 0.05296 Eigenvalues --- 0.06384 0.06384 0.06384 0.06873 0.06873 Eigenvalues --- 0.06873 0.07908 0.07908 0.10821 0.10821 Eigenvalues --- 0.10821 0.11212 0.11212 0.11212 0.13248 Eigenvalues --- 0.13248 0.19575 0.19575 0.19575 0.23933 Eigenvalues --- 0.42200 0.42200 0.42200 0.61874 0.67102 Eigenvalues --- 0.67102 0.67102 0.77980 0.77980 0.77980 Eigenvalues --- 0.90694 0.90694 0.90694 0.94181 0.94181 Angle between quadratic step and forces= 27.18 degrees. ClnCor: largest displacement from symmetrization is 1.47D-10 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-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 1.64683 -0.00005 0.00000 0.00001 0.00001 1.64684 Y1 1.64683 -0.00005 0.00000 0.00001 0.00001 1.64684 Z1 1.64683 -0.00005 0.00000 0.00001 0.00001 1.64684 X2 2.82746 0.00006 0.00000 0.00014 0.00014 2.82760 Y2 0.44064 -0.00008 0.00000 -0.00031 -0.00031 0.44033 Z2 2.82746 0.00006 0.00000 0.00014 0.00014 2.82760 X3 2.82746 0.00006 0.00000 0.00014 0.00014 2.82760 Y3 2.82746 0.00006 0.00000 0.00014 0.00014 2.82760 Z3 0.44064 -0.00008 0.00000 -0.00031 -0.00031 0.44033 X4 0.44064 -0.00008 0.00000 -0.00031 -0.00031 0.44033 Y4 2.82746 0.00006 0.00000 0.00014 0.00014 2.82760 Z4 2.82746 0.00006 0.00000 0.00014 0.00014 2.82760 X5 -1.64683 0.00005 0.00000 -0.00001 -0.00001 -1.64684 Y5 -1.64683 0.00005 0.00000 -0.00001 -0.00001 -1.64684 Z5 1.64683 -0.00005 0.00000 0.00001 0.00001 1.64684 X6 -2.82746 -0.00006 0.00000 -0.00014 -0.00014 -2.82760 Y6 -0.44064 0.00008 0.00000 0.00031 0.00031 -0.44033 Z6 2.82746 0.00006 0.00000 0.00014 0.00014 2.82760 X7 -2.82746 -0.00006 0.00000 -0.00014 -0.00014 -2.82760 Y7 -2.82746 -0.00006 0.00000 -0.00014 -0.00014 -2.82760 Z7 0.44064 -0.00008 0.00000 -0.00031 -0.00031 0.44033 X8 -0.44064 0.00008 0.00000 0.00031 0.00031 -0.44033 Y8 -2.82746 -0.00006 0.00000 -0.00014 -0.00014 -2.82760 Z8 2.82746 0.00006 0.00000 0.00014 0.00014 2.82760 X9 -1.64683 0.00005 0.00000 -0.00001 -0.00001 -1.64684 Y9 1.64683 -0.00005 0.00000 0.00001 0.00001 1.64684 Z9 -1.64683 0.00005 0.00000 -0.00001 -0.00001 -1.64684 X10 -0.44064 0.00008 0.00000 0.00031 0.00031 -0.44033 Y10 2.82746 0.00006 0.00000 0.00014 0.00014 2.82760 Z10 -2.82746 -0.00006 0.00000 -0.00014 -0.00014 -2.82760 X11 -2.82746 -0.00006 0.00000 -0.00014 -0.00014 -2.82760 Y11 0.44064 -0.00008 0.00000 -0.00031 -0.00031 0.44033 Z11 -2.82746 -0.00006 0.00000 -0.00014 -0.00014 -2.82760 X12 -2.82746 -0.00006 0.00000 -0.00014 -0.00014 -2.82760 Y12 2.82746 0.00006 0.00000 0.00014 0.00014 2.82760 Z12 -0.44064 0.00008 0.00000 0.00031 0.00031 -0.44033 X13 1.64683 -0.00005 0.00000 0.00001 0.00001 1.64684 Y13 -1.64683 0.00005 0.00000 -0.00001 -0.00001 -1.64684 Z13 -1.64683 0.00005 0.00000 -0.00001 -0.00001 -1.64684 X14 0.44064 -0.00008 0.00000 -0.00031 -0.00031 0.44033 Y14 -2.82746 -0.00006 0.00000 -0.00014 -0.00014 -2.82760 Z14 -2.82746 -0.00006 0.00000 -0.00014 -0.00014 -2.82760 X15 2.82746 0.00006 0.00000 0.00014 0.00014 2.82760 Y15 -0.44064 0.00008 0.00000 0.00031 0.00031 -0.44033 Z15 -2.82746 -0.00006 0.00000 -0.00014 -0.00014 -2.82760 X16 2.82746 0.00006 0.00000 0.00014 0.00014 2.82760 Y16 -2.82746 -0.00006 0.00000 -0.00014 -0.00014 -2.82760 Z16 -0.44064 0.00008 0.00000 0.00031 0.00031 -0.44033 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000312 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-2.626410D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-048|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| OJA16|02-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity integral=grid=ultrafine||[N(CH3)4]+ Frequency Analysis||1,1|C, 0.871464,0.871464,0.871464|H,1.496226,0.233177,1.496226|H,1.496226,1.4 96226,0.233177|H,0.233177,1.496226,1.496226|C,-0.871464,-0.871464,0.87 1464|H,-1.496226,-0.233177,1.496226|H,-1.496226,-1.496226,0.233177|H,- 0.233177,-1.496226,1.496226|C,-0.871464,0.871464,-0.871464|H,-0.233177 ,1.496226,-1.496226|H,-1.496226,0.233177,-1.496226|H,-1.496226,1.49622 6,-0.233177|C,0.871464,-0.871464,-0.871464|H,0.233177,-1.496226,-1.496 226|H,1.496226,-0.233177,-1.496226|H,1.496226,-1.496226,-0.233177|N,0. ,0.,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-214.1812839|RMSD=7.785 e-010|RMSF=6.420e-005|ZeroPoint=0.1641793|Thermal=0.1708188|Dipole=0., 0.,0.|DipoleDeriv=0.1907036,0.1201424,0.1201424,0.1201424,0.1907036,0. 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Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 16:08:03 2019.