Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11884. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\xyk17\Desktop\3rdyearlab\XYK17_tma_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 and MOs ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87146 0.87146 0.87146 H 1.49626 0.23323 1.49626 H 1.49626 1.49626 0.23323 H 0.23323 1.49626 1.49626 C -0.87146 -0.87146 0.87146 H -1.49626 -0.23323 1.49626 H -1.49626 -1.49626 0.23323 H -0.23323 -1.49626 1.49626 C -0.87146 0.87146 -0.87146 H -0.23323 1.49626 -1.49626 H -1.49626 0.23323 -1.49626 H -1.49626 1.49626 -0.23323 C 0.87146 -0.87146 -0.87146 H 1.49626 -0.23323 -1.49626 H 1.49626 -1.49626 -0.23323 H 0.23323 -1.49626 -1.49626 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 0.871463 0.871463 0.871463 2 1 0 1.496262 0.233234 1.496262 3 1 0 1.496262 1.496262 0.233234 4 1 0 0.233234 1.496262 1.496262 5 6 0 -0.871463 -0.871463 0.871463 6 1 0 -1.496262 -0.233234 1.496262 7 1 0 -1.496262 -1.496262 0.233234 8 1 0 -0.233234 -1.496262 1.496262 9 6 0 -0.871463 0.871463 -0.871463 10 1 0 -0.233234 1.496262 -1.496262 11 1 0 -1.496262 0.233234 -1.496262 12 1 0 -1.496262 1.496262 -0.233234 13 6 0 0.871463 -0.871463 -0.871463 14 1 0 1.496262 -0.233234 -1.496262 15 1 0 1.496262 -1.496262 -0.233234 16 1 0 0.233234 -1.496262 -1.496262 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089993 0.000000 3 H 1.089993 1.786191 0.000000 4 H 1.089993 1.786191 1.786191 0.000000 5 C 2.464870 2.686420 3.408750 2.686420 0.000000 6 H 2.686420 3.028662 3.679891 2.445877 1.089993 7 H 3.408750 3.679891 4.232068 3.679891 1.089993 8 H 2.686420 2.445877 3.679891 3.028662 1.089993 9 C 2.464870 3.408750 2.686420 2.686420 2.464870 10 H 2.686420 3.679891 2.445877 3.028662 3.408750 11 H 3.408750 4.232068 3.679891 3.679891 2.686420 12 H 2.686420 3.679891 3.028662 2.445877 2.686420 13 C 2.464870 2.686420 2.686420 3.408750 2.464870 14 H 2.686420 3.028662 2.445877 3.679891 3.408750 15 H 2.686420 2.445877 3.028662 3.679891 2.686420 16 H 3.408750 3.679891 3.679891 4.232068 2.686420 17 N 1.509418 2.128849 2.128849 2.128849 1.509418 6 7 8 9 10 6 H 0.000000 7 H 1.786191 0.000000 8 H 1.786191 1.786191 0.000000 9 C 2.686420 2.686420 3.408750 0.000000 10 H 3.679891 3.679891 4.232068 1.089993 0.000000 11 H 3.028662 2.445877 3.679891 1.089993 1.786191 12 H 2.445877 3.028662 3.679891 1.089993 1.786191 13 C 3.408750 2.686420 2.686420 2.464870 2.686420 14 H 4.232068 3.679891 3.679891 2.686420 2.445877 15 H 3.679891 3.028662 2.445877 3.408750 3.679891 16 H 3.679891 2.445877 3.028662 2.686420 3.028662 17 N 2.128849 2.128849 2.128849 1.509418 2.128849 11 12 13 14 15 11 H 0.000000 12 H 1.786191 0.000000 13 C 2.686420 3.408750 0.000000 14 H 3.028662 3.679891 1.089993 0.000000 15 H 3.679891 4.232068 1.089993 1.786191 0.000000 16 H 2.445877 3.679891 1.089993 1.786191 1.786191 17 N 2.128849 2.128849 1.509418 2.128849 2.128849 16 17 16 H 0.000000 17 N 2.128849 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 0.871463 0.871463 0.871463 2 1 0 1.496262 0.233234 1.496262 3 1 0 1.496262 1.496262 0.233234 4 1 0 0.233234 1.496262 1.496262 5 6 0 -0.871463 -0.871463 0.871463 6 1 0 -1.496262 -0.233234 1.496262 7 1 0 -1.496262 -1.496262 0.233234 8 1 0 -0.233234 -1.496262 1.496262 9 6 0 -0.871463 0.871463 -0.871463 10 1 0 -0.233234 1.496262 -1.496262 11 1 0 -1.496262 0.233234 -1.496262 12 1 0 -1.496262 1.496262 -0.233234 13 6 0 0.871463 -0.871463 -0.871463 14 1 0 1.496262 -0.233234 -1.496262 15 1 0 1.496262 -1.496262 -0.233234 16 1 0 0.233234 -1.496262 -1.496262 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175821 4.6175821 4.6175821 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 213.0982378373 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) = -214.181283936 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 4.26D-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 1.08D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.87D-14 4.45D-08. InvSVY: IOpt=1 It= 1 EMax= 7.39D-16 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 -- -14.64881 -10.41430 -10.41430 -10.41430 -10.41428 Alpha occ. eigenvalues -- -1.19646 -0.92560 -0.92560 -0.92560 -0.80752 Alpha occ. eigenvalues -- -0.69900 -0.69900 -0.69900 -0.62250 -0.62250 Alpha occ. eigenvalues -- -0.58038 -0.58038 -0.58038 -0.57936 -0.57936 Alpha occ. eigenvalues -- -0.57936 Alpha virt. eigenvalues -- -0.13299 -0.06861 -0.06658 -0.06658 -0.06658 Alpha virt. eigenvalues -- -0.02629 -0.02629 -0.02629 -0.01157 -0.01157 Alpha virt. eigenvalues -- -0.00422 -0.00422 -0.00422 0.03892 0.03892 Alpha virt. eigenvalues -- 0.03892 0.29162 0.29162 0.29162 0.29676 Alpha virt. eigenvalues -- 0.29676 0.37132 0.44848 0.44848 0.44848 Alpha virt. eigenvalues -- 0.54827 0.54827 0.54827 0.62484 0.62484 Alpha virt. eigenvalues -- 0.62484 0.67853 0.67853 0.67853 0.67984 Alpha virt. eigenvalues -- 0.73008 0.73125 0.73125 0.73125 0.73834 Alpha virt. eigenvalues -- 0.73834 0.77929 0.77929 0.77929 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27497 1.27497 1.27497 1.30280 Alpha virt. eigenvalues -- 1.30280 1.30280 1.58821 1.61879 1.61879 Alpha virt. eigenvalues -- 1.61879 1.63901 1.63901 1.69274 1.69274 Alpha virt. eigenvalues -- 1.69274 1.82239 1.82239 1.82239 1.83667 Alpha virt. eigenvalues -- 1.86883 1.86883 1.86883 1.90596 1.91348 Alpha virt. eigenvalues -- 1.91348 1.91348 1.92387 1.92387 2.10506 Alpha virt. eigenvalues -- 2.10506 2.10506 2.21830 2.21830 2.21830 Alpha virt. eigenvalues -- 2.40737 2.40737 2.44153 2.44153 2.44153 Alpha virt. eigenvalues -- 2.47270 2.47871 2.47871 2.47871 2.66445 Alpha virt. eigenvalues -- 2.66445 2.66445 2.71296 2.71296 2.75310 Alpha virt. eigenvalues -- 2.75310 2.75310 2.96030 3.03802 3.03802 Alpha virt. eigenvalues -- 3.03802 3.20558 3.20558 3.20558 3.23358 Alpha virt. eigenvalues -- 3.23358 3.23358 3.32489 3.32489 3.96325 Alpha virt. eigenvalues -- 4.31132 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 -- -14.64881 -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 -0.00021 -0.00037 -0.00021 -0.00021 4 2PY -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 5 2PZ -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00002 0.00160 0.00002 -0.00018 8 3PY 0.00004 0.00002 0.00002 0.00160 -0.00018 9 3PZ 0.00004 0.00160 0.00002 0.00002 -0.00018 10 4XX 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 11 4YY 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 12 4ZZ 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 13 4XY 0.00010 0.00003 -0.00008 -0.00008 0.00001 14 4XZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 15 4YZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 16 2 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 17 2S -0.00004 0.00096 0.00096 0.00197 0.00108 18 3PX 0.00004 0.00009 -0.00002 0.00002 0.00004 19 3PY 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 20 3PZ 0.00004 -0.00002 0.00009 0.00002 0.00004 21 3 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 22 2S -0.00004 0.00197 0.00096 0.00096 0.00108 23 3PX 0.00004 0.00002 -0.00002 0.00009 0.00004 24 3PY 0.00004 0.00002 0.00009 -0.00002 0.00004 25 3PZ 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 26 4 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 27 2S -0.00004 0.00096 0.00197 0.00096 0.00108 28 3PX 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 29 3PY 0.00004 0.00009 0.00002 -0.00002 0.00004 30 3PZ 0.00004 -0.00002 0.00002 0.00009 0.00004 31 5 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 32 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 33 2PX 0.00016 0.00021 -0.00037 -0.00021 0.00021 34 2PY 0.00016 0.00021 -0.00021 -0.00037 0.00021 35 2PZ -0.00016 -0.00037 0.00021 0.00021 -0.00021 36 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 37 3PX -0.00004 -0.00002 0.00160 0.00002 0.00018 38 3PY -0.00004 -0.00002 0.00002 0.00160 0.00018 39 3PZ 0.00004 0.00160 -0.00002 -0.00002 -0.00018 40 4XX 0.00010 -0.00436 0.00445 0.00436 -0.00457 41 4YY 0.00010 -0.00436 0.00436 0.00445 -0.00457 42 4ZZ 0.00010 -0.00445 0.00436 0.00436 -0.00457 43 4XY 0.00010 0.00003 0.00008 0.00008 0.00001 44 4XZ -0.00010 0.00008 -0.00008 0.00003 -0.00001 45 4YZ -0.00010 0.00008 0.00003 -0.00008 -0.00001 46 6 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 47 2S -0.00004 0.00096 -0.00096 -0.00197 0.00108 48 3PX -0.00004 -0.00009 -0.00002 0.00002 -0.00004 49 3PY -0.00002 0.00008 -0.00008 -0.00011 0.00003 50 3PZ 0.00004 -0.00002 -0.00009 -0.00002 0.00004 51 7 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 52 2S -0.00004 0.00197 -0.00096 -0.00096 0.00108 53 3PX -0.00004 -0.00002 -0.00002 0.00009 -0.00004 54 3PY -0.00004 -0.00002 0.00009 -0.00002 -0.00004 55 3PZ 0.00002 -0.00011 0.00008 0.00008 -0.00003 56 8 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 57 2S -0.00004 0.00096 -0.00197 -0.00096 0.00108 58 3PX -0.00002 0.00008 -0.00011 -0.00008 0.00003 59 3PY -0.00004 -0.00009 0.00002 -0.00002 -0.00004 60 3PZ 0.00004 -0.00002 -0.00002 -0.00009 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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 0.00026 109 3PY 0.00000 0.00000 0.00000 0.00021 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 111 15 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 112 2S -0.00527 -0.01263 0.00000 0.00008 0.00009 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 115 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 117 2S -0.00527 -0.01263 0.00009 0.00008 0.00000 118 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -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 -0.00465 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 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 0.00026 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 116 16 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 117 2S -0.00527 -0.01263 0.00009 0.00000 0.00008 118 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00465 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 116 117 118 119 120 116 16 H 1S 0.21396 117 2S 0.09194 0.10130 118 3PX 0.00000 0.00000 0.00021 119 3PY 0.00000 0.00000 0.00000 0.00026 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 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 -0.00465 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 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 0.38779 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15964 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15964 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15964 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 0.64199 127 3PX 0.00000 0.18057 128 3PY 0.00000 0.00000 0.18057 129 3PZ 0.00000 0.00000 0.00000 0.18057 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 0.27013 8 3PY 0.27013 9 3PZ 0.27013 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 0.52583 17 2S 0.28066 18 3PX 0.00421 19 3PY 0.00345 20 3PZ 0.00421 21 3 H 1S 0.52583 22 2S 0.28066 23 3PX 0.00421 24 3PY 0.00421 25 3PZ 0.00345 26 4 H 1S 0.52583 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 0.27013 38 3PY 0.27013 39 3PZ 0.27013 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 0.52583 47 2S 0.28066 48 3PX 0.00421 49 3PY 0.00345 50 3PZ 0.00421 51 7 H 1S 0.52583 52 2S 0.28066 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52583 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 0.27013 68 3PY 0.27013 69 3PZ 0.27013 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 0.52583 77 2S 0.28066 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52583 82 2S 0.28066 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52583 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 0.27013 98 3PY 0.27013 99 3PZ 0.27013 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 0.52583 107 2S 0.28066 108 3PX 0.00421 109 3PY 0.00345 110 3PZ 0.00421 111 15 H 1S 0.52583 112 2S 0.28066 113 3PX 0.00421 114 3PY 0.00421 115 3PZ 0.00345 116 16 H 1S 0.52583 117 2S 0.28066 118 3PX 0.00345 119 3PY 0.00421 120 3PZ 0.00421 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 0.41429 128 3PY 0.41429 129 3PZ 0.41429 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 4.928549 0.390149 0.390149 0.390149 -0.045918 -0.002989 2 H 0.390149 0.499871 -0.023044 -0.023044 -0.002989 -0.000389 3 H 0.390149 -0.023044 0.499871 -0.023044 0.003863 0.000010 4 H 0.390149 -0.023044 -0.023044 0.499871 -0.002989 0.003155 5 C -0.045918 -0.002989 0.003863 -0.002989 4.928549 0.390149 6 H -0.002989 -0.000389 0.000010 0.003155 0.390149 0.499871 7 H 0.003863 0.000010 -0.000192 0.000010 0.390149 -0.023044 8 H -0.002989 0.003155 0.000010 -0.000389 0.390149 -0.023044 9 C -0.045918 0.003863 -0.002989 -0.002989 -0.045918 -0.002989 10 H -0.002989 0.000010 0.003155 -0.000389 0.003863 0.000010 11 H 0.003863 -0.000192 0.000010 0.000010 -0.002989 -0.000389 12 H -0.002989 0.000010 -0.000389 0.003155 -0.002989 0.003155 13 C -0.045918 -0.002989 -0.002989 0.003863 -0.045918 0.003863 14 H -0.002989 -0.000389 0.003155 0.000010 0.003863 -0.000192 15 H -0.002989 0.003155 -0.000389 0.000010 -0.002989 0.000010 16 H 0.003863 0.000010 0.000010 -0.000192 -0.002989 0.000010 17 N 0.240720 -0.028835 -0.028835 -0.028835 0.240720 -0.028835 7 8 9 10 11 12 1 C 0.003863 -0.002989 -0.045918 -0.002989 0.003863 -0.002989 2 H 0.000010 0.003155 0.003863 0.000010 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002989 0.003155 0.000010 -0.000389 4 H 0.000010 -0.000389 -0.002989 -0.000389 0.000010 0.003155 5 C 0.390149 0.390149 -0.045918 0.003863 -0.002989 -0.002989 6 H -0.023044 -0.023044 -0.002989 0.000010 -0.000389 0.003155 7 H 0.499871 -0.023044 -0.002989 0.000010 0.003155 -0.000389 8 H -0.023044 0.499871 0.003863 -0.000192 0.000010 0.000010 9 C -0.002989 0.003863 4.928549 0.390149 0.390149 0.390149 10 H 0.000010 -0.000192 0.390149 0.499871 -0.023044 -0.023044 11 H 0.003155 0.000010 0.390149 -0.023044 0.499871 -0.023044 12 H -0.000389 0.000010 0.390149 -0.023044 -0.023044 0.499871 13 C -0.002989 -0.002989 -0.045918 -0.002989 -0.002989 0.003863 14 H 0.000010 0.000010 -0.002989 0.003155 -0.000389 0.000010 15 H -0.000389 0.003155 0.003863 0.000010 0.000010 -0.000192 16 H 0.003155 -0.000389 -0.002989 -0.000389 0.003155 0.000010 17 N -0.028835 -0.028835 0.240720 -0.028835 -0.028835 -0.028835 13 14 15 16 17 1 C -0.045918 -0.002989 -0.002989 0.003863 0.240720 2 H -0.002989 -0.000389 0.003155 0.000010 -0.028835 3 H -0.002989 0.003155 -0.000389 0.000010 -0.028835 4 H 0.003863 0.000010 0.000010 -0.000192 -0.028835 5 C -0.045918 0.003863 -0.002989 -0.002989 0.240720 6 H 0.003863 -0.000192 0.000010 0.000010 -0.028835 7 H -0.002989 0.000010 -0.000389 0.003155 -0.028835 8 H -0.002989 0.000010 0.003155 -0.000389 -0.028835 9 C -0.045918 -0.002989 0.003863 -0.002989 0.240720 10 H -0.002989 0.003155 0.000010 -0.000389 -0.028835 11 H -0.002989 -0.000389 0.000010 0.003155 -0.028835 12 H 0.003863 0.000010 -0.000192 0.000010 -0.028835 13 C 4.928549 0.390149 0.390149 0.390149 0.240720 14 H 0.390149 0.499871 -0.023044 -0.023044 -0.028835 15 H 0.390149 -0.023044 0.499871 -0.023044 -0.028835 16 H 0.390149 -0.023044 -0.023044 0.499871 -0.028835 17 N 0.240720 -0.028835 -0.028835 -0.028835 6.780315 Mulliken charges: 1 1 C -0.195617 2 H 0.181637 3 H 0.181637 4 H 0.181637 5 C -0.195617 6 H 0.181637 7 H 0.181637 8 H 0.181637 9 C -0.195617 10 H 0.181637 11 H 0.181637 12 H 0.181637 13 C -0.195617 14 H 0.181637 15 H 0.181637 16 H 0.181637 17 N -0.397174 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349294 5 C 0.349294 9 C 0.349294 13 C 0.349294 17 N -0.397174 APT charges: 1 1 C 0.190694 2 H 0.049970 3 H 0.049970 4 H 0.049970 5 C 0.190694 6 H 0.049970 7 H 0.049970 8 H 0.049970 9 C 0.190694 10 H 0.049970 11 H 0.049970 12 H 0.049970 13 C 0.190694 14 H 0.049970 15 H 0.049970 16 H 0.049970 17 N -0.362414 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340604 5 C 0.340604 9 C 0.340604 13 C 0.340604 17 N -0.362414 Electronic spatial extent (au): = 447.1014 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= -25.8363 YY= -25.8363 ZZ= -25.8363 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= 0.9902 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0702 YYYY= -181.0702 ZZZZ= -181.0702 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9765 XXZZ= -53.9765 YYZZ= -53.9765 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130982378373D+02 E-N=-9.116586360479D+02 KE= 2.120147166206D+02 Symmetry A KE= 8.621825375044D+01 Symmetry B1 KE= 4.193215429005D+01 Symmetry B2 KE= 4.193215429005D+01 Symmetry B3 KE= 4.193215429005D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648807 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 15.880932 6 (A1)--O -1.196463 1.779457 7 (T2)--O -0.925597 1.425143 8 (T2)--O -0.925597 1.425143 9 (T2)--O -0.925597 1.425143 10 (A1)--O -0.807520 1.477584 11 (T2)--O -0.698999 1.209897 12 (T2)--O -0.698999 1.209897 13 (T2)--O -0.698999 1.209897 14 (E)--O -0.622502 1.005310 15 (E)--O -0.622502 1.005310 16 (T1)--O -0.580382 1.123623 17 (T1)--O -0.580382 1.123623 18 (T1)--O -0.580382 1.123623 19 (T2)--O -0.579362 1.322551 20 (T2)--O -0.579362 1.322551 21 (T2)--O -0.579362 1.322551 22 (A1)--V -0.132989 1.098005 23 (A1)--V -0.068611 1.893564 24 (T2)--V -0.066584 1.237684 25 (T2)--V -0.066584 1.237684 26 (T2)--V -0.066584 1.237684 27 (T2)--V -0.026286 1.422428 28 (T2)--V -0.026286 1.422428 29 (T2)--V -0.026286 1.422428 30 (E)--V -0.011569 0.925480 31 (E)--V -0.011569 0.925480 32 (T2)--V -0.004217 1.250300 33 (T2)--V -0.004217 1.250300 34 (T2)--V -0.004217 1.250300 35 (T1)--V 0.038923 1.082269 36 (T1)--V 0.038923 1.082269 37 (T1)--V 0.038923 1.082269 38 (T2)--V 0.291616 1.860528 39 (T2)--V 0.291616 1.860528 40 (T2)--V 0.291616 1.860528 41 (E)--V 0.296757 1.612076 42 (E)--V 0.296757 1.612076 43 (A1)--V 0.371322 2.562068 44 (T2)--V 0.448480 1.799387 45 (T2)--V 0.448480 1.799387 46 (T2)--V 0.448480 1.799387 47 (T2)--V 0.548274 2.690400 48 (T2)--V 0.548274 2.690400 49 (T2)--V 0.548274 2.690400 50 (T1)--V 0.624837 2.184103 51 (T1)--V 0.624837 2.184103 52 (T1)--V 0.624837 2.184103 53 (T1)--V 0.678532 2.039568 54 (T1)--V 0.678532 2.039568 55 (T1)--V 0.678532 2.039568 56 (A1)--V 0.679837 2.465073 57 (A1)--V 0.730080 2.009072 58 (T2)--V 0.731248 2.542731 59 (T2)--V 0.731248 2.542731 60 (T2)--V 0.731248 2.542731 61 (E)--V 0.738338 2.409803 62 (E)--V 0.738338 2.409803 63 (T2)--V 0.779285 2.515481 64 (T2)--V 0.779285 2.515481 65 (T2)--V 0.779285 2.515481 66 (E)--V 1.035904 2.366907 67 (E)--V 1.035904 2.366907 68 (T2)--V 1.274969 2.475910 69 (T2)--V 1.274969 2.475910 70 (T2)--V 1.274969 2.475910 71 (T1)--V 1.302805 2.559929 72 (T1)--V 1.302805 2.559929 73 (T1)--V 1.302805 2.559929 74 (A1)--V 1.588210 3.270581 75 (T2)--V 1.618792 3.117890 76 (T2)--V 1.618792 3.117890 77 (T2)--V 1.618792 3.117890 78 (E)--V 1.639006 2.948535 79 (E)--V 1.639006 2.948535 80 (T2)--V 1.692740 3.373229 81 (T2)--V 1.692740 3.373229 82 (T2)--V 1.692740 3.373229 83 (T1)--V 1.822392 2.892319 84 (T1)--V 1.822392 2.892319 85 (T1)--V 1.822392 2.892319 86 (A2)--V 1.836673 2.834392 87 (T2)--V 1.868830 3.234924 88 (T2)--V 1.868830 3.234924 89 (T2)--V 1.868830 3.234924 90 (A1)--V 1.905956 3.698830 91 (T1)--V 1.913475 3.203181 92 (T1)--V 1.913475 3.203181 93 (T1)--V 1.913475 3.203181 94 (E)--V 1.923871 3.138994 95 (E)--V 1.923871 3.138994 96 (T2)--V 2.105064 3.465862 97 (T2)--V 2.105064 3.465862 98 (T2)--V 2.105064 3.465862 99 (T1)--V 2.218297 3.347468 100 (T1)--V 2.218297 3.347468 101 (T1)--V 2.218297 3.347468 102 (E)--V 2.407369 3.680062 103 (E)--V 2.407369 3.680062 104 (T2)--V 2.441534 3.628874 105 (T2)--V 2.441534 3.628874 106 (T2)--V 2.441534 3.628874 107 (A1)--V 2.472700 3.569131 108 (T2)--V 2.478710 3.768830 109 (T2)--V 2.478710 3.768830 110 (T2)--V 2.478710 3.768830 111 (T1)--V 2.664446 3.788887 112 (T1)--V 2.664446 3.788887 113 (T1)--V 2.664446 3.788887 114 (E)--V 2.712962 4.020876 115 (E)--V 2.712962 4.020876 116 (T2)--V 2.753104 4.202041 117 (T2)--V 2.753104 4.202041 118 (T2)--V 2.753104 4.202041 119 (A1)--V 2.960298 4.910205 120 (T2)--V 3.038017 4.952170 121 (T2)--V 3.038017 4.952170 122 (T2)--V 3.038017 4.952170 123 (T1)--V 3.205577 5.057584 124 (T1)--V 3.205577 5.057584 125 (T1)--V 3.205577 5.057584 126 (T2)--V 3.233578 5.099961 127 (T2)--V 3.233578 5.099961 128 (T2)--V 3.233578 5.099961 129 (E)--V 3.324889 5.148095 130 (E)--V 3.324889 5.148095 131 (A1)--V 3.963253 10.541421 132 (A1)--V 4.311323 10.095429 133 (T2)--V 4.331803 10.115431 134 (T2)--V 4.331803 10.115431 135 (T2)--V 4.331803 10.115431 Total kinetic energy from orbitals= 2.120147166206D+02 Exact polarizability: 47.603 0.000 47.603 0.000 0.000 47.603 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 and MOs Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29158 2 C 1 S Val( 2S) 1.11506 -0.47625 3 C 1 S Ryd( 3S) 0.00132 1.10847 4 C 1 S Ryd( 4S) 0.00001 4.13167 5 C 1 px Val( 2p) 1.11811 -0.28831 6 C 1 px Ryd( 3p) 0.00313 0.48240 7 C 1 py Val( 2p) 1.11811 -0.28831 8 C 1 py Ryd( 3p) 0.00313 0.48240 9 C 1 pz Val( 2p) 1.11811 -0.28831 10 C 1 pz Ryd( 3p) 0.00313 0.48240 11 C 1 dxy Ryd( 3d) 0.00114 2.26529 12 C 1 dxz Ryd( 3d) 0.00114 2.26529 13 C 1 dyz Ryd( 3d) 0.00114 2.26529 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85438 15 C 1 dz2 Ryd( 3d) 0.00017 1.85438 16 H 2 S Val( 1S) 0.72996 -0.09180 17 H 2 S Ryd( 2S) 0.00050 0.47447 18 H 2 px Ryd( 2p) 0.00019 2.37482 19 H 2 py Ryd( 2p) 0.00012 2.35356 20 H 2 pz Ryd( 2p) 0.00019 2.37482 21 H 3 S Val( 1S) 0.72996 -0.09180 22 H 3 S Ryd( 2S) 0.00050 0.47447 23 H 3 px Ryd( 2p) 0.00019 2.37482 24 H 3 py Ryd( 2p) 0.00019 2.37482 25 H 3 pz Ryd( 2p) 0.00012 2.35356 26 H 4 S Val( 1S) 0.72996 -0.09180 27 H 4 S Ryd( 2S) 0.00050 0.47447 28 H 4 px Ryd( 2p) 0.00012 2.35356 29 H 4 py Ryd( 2p) 0.00019 2.37482 30 H 4 pz Ryd( 2p) 0.00019 2.37482 31 C 5 S Cor( 1S) 1.99947 -10.29158 32 C 5 S Val( 2S) 1.11506 -0.47625 33 C 5 S Ryd( 3S) 0.00132 1.10847 34 C 5 S Ryd( 4S) 0.00001 4.13167 35 C 5 px Val( 2p) 1.11811 -0.28831 36 C 5 px Ryd( 3p) 0.00313 0.48240 37 C 5 py Val( 2p) 1.11811 -0.28831 38 C 5 py Ryd( 3p) 0.00313 0.48240 39 C 5 pz Val( 2p) 1.11811 -0.28831 40 C 5 pz Ryd( 3p) 0.00313 0.48240 41 C 5 dxy Ryd( 3d) 0.00114 2.26529 42 C 5 dxz Ryd( 3d) 0.00114 2.26529 43 C 5 dyz Ryd( 3d) 0.00114 2.26529 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85438 45 C 5 dz2 Ryd( 3d) 0.00017 1.85438 46 H 6 S Val( 1S) 0.72996 -0.09180 47 H 6 S Ryd( 2S) 0.00050 0.47447 48 H 6 px Ryd( 2p) 0.00019 2.37482 49 H 6 py Ryd( 2p) 0.00012 2.35356 50 H 6 pz Ryd( 2p) 0.00019 2.37482 51 H 7 S Val( 1S) 0.72996 -0.09180 52 H 7 S Ryd( 2S) 0.00050 0.47447 53 H 7 px Ryd( 2p) 0.00019 2.37482 54 H 7 py Ryd( 2p) 0.00019 2.37482 55 H 7 pz Ryd( 2p) 0.00012 2.35356 56 H 8 S Val( 1S) 0.72996 -0.09180 57 H 8 S Ryd( 2S) 0.00050 0.47447 58 H 8 px Ryd( 2p) 0.00012 2.35356 59 H 8 py Ryd( 2p) 0.00019 2.37482 60 H 8 pz Ryd( 2p) 0.00019 2.37482 61 C 9 S Cor( 1S) 1.99947 -10.29158 62 C 9 S Val( 2S) 1.11506 -0.47625 63 C 9 S Ryd( 3S) 0.00132 1.10847 64 C 9 S Ryd( 4S) 0.00001 4.13167 65 C 9 px Val( 2p) 1.11811 -0.28831 66 C 9 px Ryd( 3p) 0.00313 0.48240 67 C 9 py Val( 2p) 1.11811 -0.28831 68 C 9 py Ryd( 3p) 0.00313 0.48240 69 C 9 pz Val( 2p) 1.11811 -0.28831 70 C 9 pz Ryd( 3p) 0.00313 0.48240 71 C 9 dxy Ryd( 3d) 0.00114 2.26529 72 C 9 dxz Ryd( 3d) 0.00114 2.26529 73 C 9 dyz Ryd( 3d) 0.00114 2.26529 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85438 75 C 9 dz2 Ryd( 3d) 0.00017 1.85438 76 H 10 S Val( 1S) 0.72996 -0.09180 77 H 10 S Ryd( 2S) 0.00050 0.47447 78 H 10 px Ryd( 2p) 0.00012 2.35356 79 H 10 py Ryd( 2p) 0.00019 2.37482 80 H 10 pz Ryd( 2p) 0.00019 2.37482 81 H 11 S Val( 1S) 0.72996 -0.09180 82 H 11 S Ryd( 2S) 0.00050 0.47447 83 H 11 px Ryd( 2p) 0.00019 2.37482 84 H 11 py Ryd( 2p) 0.00012 2.35356 85 H 11 pz Ryd( 2p) 0.00019 2.37482 86 H 12 S Val( 1S) 0.72996 -0.09180 87 H 12 S Ryd( 2S) 0.00050 0.47447 88 H 12 px Ryd( 2p) 0.00019 2.37482 89 H 12 py Ryd( 2p) 0.00019 2.37482 90 H 12 pz Ryd( 2p) 0.00012 2.35356 91 C 13 S Cor( 1S) 1.99947 -10.29158 92 C 13 S Val( 2S) 1.11506 -0.47625 93 C 13 S Ryd( 3S) 0.00132 1.10847 94 C 13 S Ryd( 4S) 0.00001 4.13167 95 C 13 px Val( 2p) 1.11811 -0.28831 96 C 13 px Ryd( 3p) 0.00313 0.48240 97 C 13 py Val( 2p) 1.11811 -0.28831 98 C 13 py Ryd( 3p) 0.00313 0.48240 99 C 13 pz Val( 2p) 1.11811 -0.28831 100 C 13 pz Ryd( 3p) 0.00313 0.48240 101 C 13 dxy Ryd( 3d) 0.00114 2.26529 102 C 13 dxz Ryd( 3d) 0.00114 2.26529 103 C 13 dyz Ryd( 3d) 0.00114 2.26529 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85438 105 C 13 dz2 Ryd( 3d) 0.00017 1.85438 106 H 14 S Val( 1S) 0.72996 -0.09180 107 H 14 S Ryd( 2S) 0.00050 0.47447 108 H 14 px Ryd( 2p) 0.00019 2.37482 109 H 14 py Ryd( 2p) 0.00012 2.35356 110 H 14 pz Ryd( 2p) 0.00019 2.37482 111 H 15 S Val( 1S) 0.72996 -0.09180 112 H 15 S Ryd( 2S) 0.00050 0.47447 113 H 15 px Ryd( 2p) 0.00019 2.37482 114 H 15 py Ryd( 2p) 0.00019 2.37482 115 H 15 pz Ryd( 2p) 0.00012 2.35356 116 H 16 S Val( 1S) 0.72996 -0.09180 117 H 16 S Ryd( 2S) 0.00050 0.47447 118 H 16 px Ryd( 2p) 0.00012 2.35356 119 H 16 py Ryd( 2p) 0.00019 2.37482 120 H 16 pz Ryd( 2p) 0.00019 2.37482 121 N 17 S Cor( 1S) 1.99950 -14.47977 122 N 17 S Val( 2S) 1.25378 -0.81909 123 N 17 S Ryd( 3S) 0.00062 1.57282 124 N 17 S Ryd( 4S) 0.00000 3.84417 125 N 17 px Val( 2p) 1.34528 -0.49707 126 N 17 px Ryd( 3p) 0.00024 0.77526 127 N 17 py Val( 2p) 1.34528 -0.49707 128 N 17 py Ryd( 3p) 0.00024 0.77526 129 N 17 pz Val( 2p) 1.34528 -0.49707 130 N 17 pz Ryd( 3p) 0.00024 0.77526 131 N 17 dxy Ryd( 3d) 0.00106 2.14137 132 N 17 dxz Ryd( 3d) 0.00106 2.14137 133 N 17 dyz Ryd( 3d) 0.00106 2.14137 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71281 135 N 17 dz2 Ryd( 3d) 0.00070 1.71281 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48334 1.99947 4.46938 0.01449 6.48334 H 2 0.26903 0.00000 0.72996 0.00100 0.73097 H 3 0.26903 0.00000 0.72996 0.00100 0.73097 H 4 0.26903 0.00000 0.72996 0.00100 0.73097 C 5 -0.48334 1.99947 4.46938 0.01449 6.48334 H 6 0.26903 0.00000 0.72996 0.00100 0.73097 H 7 0.26903 0.00000 0.72996 0.00100 0.73097 H 8 0.26903 0.00000 0.72996 0.00100 0.73097 C 9 -0.48334 1.99947 4.46938 0.01449 6.48334 H 10 0.26903 0.00000 0.72996 0.00100 0.73097 H 11 0.26903 0.00000 0.72996 0.00100 0.73097 H 12 0.26903 0.00000 0.72996 0.00100 0.73097 C 13 -0.48334 1.99947 4.46938 0.01449 6.48334 H 14 0.26903 0.00000 0.72996 0.00100 0.73097 H 15 0.26903 0.00000 0.72996 0.00100 0.73097 H 16 0.26903 0.00000 0.72996 0.00100 0.73097 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 41.82963 0.17037 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 41.82963 ( 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 0.17037 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.5152 0.0245 0.4844 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 0.4844 0.0069 0.4844 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 0.4844 0.0069 0.4844 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( 20.78%)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 0.4844 0.0069 -0.5152 0.0245 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 0.5152 -0.0245 -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 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.81( 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 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.5152 -0.0245 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.4844 -0.0069 -0.5152 0.0245 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( 20.78%)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 0.4844 0.0069 0.5152 -0.0245 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 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 0.4844 0.0069 -0.4844 -0.0069 0.5152 -0.0245 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 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 0.5152 -0.0245 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.78%)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( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0759 0.0759 0.0759 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 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%)d50.42( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.67( 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 -0.0202 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 -0.0202 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 0.0294 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( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0759 -0.0759 -0.0759 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 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%)d50.42( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.67( 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 0.0202 0.0294 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0202 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 -0.0294 0.0294 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1957 -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( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0759 0.0759 -0.0759 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 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%)d50.42( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.67( 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 0.0202 0.0294 -0.0294 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0202 -0.0294 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0202 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1957 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( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0759 -0.0759 0.0759 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 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%)d50.42( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.67( 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 0.0294 0.0202 -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 -0.0294 0.0202 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 -0.0202 -0.0294 -0.0294 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 112. (0.00062) RY*( 3) N 17 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.79%)d16.28( 94.21%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9706 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.79%)d16.28( 94.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2398 0.9706 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.79%)d16.28( 94.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2398 0.0000 0.0000 0.0000 0.9706 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.25%)d 0.06( 5.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9708 0.2397 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.25%)d 0.06( 5.75%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2397 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.25%)d 0.06( 5.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9708 0.0000 0.0000 0.0000 0.2397 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.5152 -0.0245 -0.4844 -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 -0.4844 -0.0069 -0.4844 -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 -0.4844 -0.0069 -0.4844 -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( 20.78%)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 -0.4844 -0.0069 0.5152 -0.0245 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0245 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 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8145* C 5 s( 20.78%)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 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.5152 0.0245 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 130. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5152 -0.0245 -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( 20.78%)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 -0.4844 -0.0069 -0.5152 0.0245 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -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 -0.4844 -0.0069 0.4844 0.0069 -0.5152 0.0245 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 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 -0.5152 0.0245 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8145* C 13 s( 20.78%)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 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /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 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /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 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.98 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 -0.71146 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71146 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71146 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90689 45(v),125(v),129(v),134(v) 88(v),66(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71146 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71146 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71146 131(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90689 23(v),121(v),128(v),132(v) 66(v),88(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71146 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71146 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71146 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90689 89(v),120(v),126(v),133(v) 44(v),22(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71146 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71146 131(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71146 123(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90689 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 -14.47990 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 0.91447 25. RY*( 4) C 1 0.00027 0.83243 26. RY*( 5) C 1 0.00001 2.16157 27. RY*( 6) C 1 0.00001 2.16147 28. RY*( 7) C 1 0.00001 2.16019 29. RY*( 8) C 1 0.00001 1.83165 30. RY*( 9) C 1 0.00001 1.83163 31. RY*( 10) C 1 0.00000 3.88454 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 2.16000 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 2.16000 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 2.16000 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 0.91447 47. RY*( 4) C 5 0.00027 0.83243 48. RY*( 5) C 5 0.00001 2.16157 49. RY*( 6) C 5 0.00001 2.16147 50. RY*( 7) C 5 0.00001 2.16019 51. RY*( 8) C 5 0.00001 1.83165 52. RY*( 9) C 5 0.00001 1.83163 53. RY*( 10) C 5 0.00000 3.88454 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 2.16000 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 2.16000 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 2.16000 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 0.91447 69. RY*( 4) C 9 0.00027 0.83243 70. RY*( 5) C 9 0.00001 2.16157 71. RY*( 6) C 9 0.00001 2.16147 72. RY*( 7) C 9 0.00001 2.16019 73. RY*( 8) C 9 0.00001 1.83165 74. RY*( 9) C 9 0.00001 1.83163 75. RY*( 10) C 9 0.00000 3.88454 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 2.16000 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 2.16000 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 2.16000 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 0.91447 91. RY*( 4) C 13 0.00027 0.83243 92. RY*( 5) C 13 0.00001 2.16157 93. RY*( 6) C 13 0.00001 2.16147 94. RY*( 7) C 13 0.00001 2.16019 95. RY*( 8) C 13 0.00001 1.83165 96. RY*( 9) C 13 0.00001 1.83163 97. RY*( 10) C 13 0.00000 3.88454 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 2.16000 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 2.16000 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 2.16000 109. RY*( 4) H 16 0.00000 2.77244 110. RY*( 1) N 17 0.00070 1.71281 111. RY*( 2) N 17 0.00070 1.71281 112. RY*( 3) N 17 0.00062 1.57252 113. RY*( 4) N 17 0.00058 2.12407 114. RY*( 5) N 17 0.00058 2.12407 115. RY*( 6) N 17 0.00058 2.12407 116. RY*( 7) N 17 0.00022 0.79029 117. RY*( 8) N 17 0.00022 0.79029 118. RY*( 9) N 17 0.00022 0.79029 119. RY*( 10) N 17 0.00000 3.84418 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 0.06157 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 0.06157 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 0.06157 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 0.06157 ------------------------------- Total Lewis 41.82963 ( 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 --- -0.0009 -0.0006 -0.0006 18.2688 18.2688 18.2688 Low frequencies --- 184.2396 289.9254 289.9254 Diagonal vibrational polarizability: 1.3978935 1.3978935 1.3978935 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 -- 184.2396 289.9253 289.9253 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0202 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 0.19 0.00 -0.19 3 1 -0.20 0.20 0.00 0.18 -0.18 0.00 -0.22 0.22 0.03 4 1 0.00 -0.20 0.20 -0.03 0.21 -0.21 -0.03 -0.22 0.22 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 0.19 0.00 0.19 7 1 0.20 -0.20 0.00 -0.18 0.18 0.00 -0.22 0.22 -0.03 8 1 0.00 0.20 0.20 0.03 -0.22 -0.21 -0.03 -0.22 -0.22 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 -0.21 -0.21 11 1 -0.20 0.00 0.20 -0.21 -0.03 0.21 -0.17 0.00 0.17 12 1 0.20 0.20 0.00 0.18 0.18 0.00 0.21 0.20 -0.03 13 6 0.00 0.00 0.00 0.02 0.02 0.00 0.02 0.00 0.02 14 1 0.20 0.00 0.20 0.22 0.03 0.21 -0.17 0.00 -0.17 15 1 -0.20 -0.20 0.00 -0.18 -0.18 0.00 0.21 0.20 0.03 16 1 0.00 0.20 -0.20 0.03 0.22 -0.21 0.03 -0.21 0.21 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 -- 289.9253 361.6473 361.6474 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 -0.21 -0.03 0.21 -0.17 0.01 0.17 0.02 0.30 0.00 3 1 0.20 -0.21 0.03 -0.09 0.10 0.25 -0.15 0.14 -0.16 4 1 0.00 0.17 -0.17 -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 -0.21 0.17 -0.01 0.17 -0.02 -0.30 0.00 7 1 0.20 -0.21 -0.03 0.09 -0.10 0.25 0.15 -0.14 -0.16 8 1 0.00 0.17 0.17 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 -0.19 -0.19 0.26 -0.08 -0.07 0.14 0.15 0.16 11 1 -0.22 0.03 0.22 0.17 0.01 -0.17 -0.02 0.30 0.00 12 1 0.22 0.22 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 -0.22 0.03 -0.22 -0.17 -0.01 -0.17 0.02 -0.30 0.00 15 1 0.22 0.22 -0.03 -0.09 -0.10 -0.25 -0.15 -0.14 0.16 16 1 0.00 -0.19 0.19 -0.26 0.08 -0.07 -0.14 -0.15 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 -- 455.9855 455.9855 455.9855 Red. masses -- 2.3650 2.3650 2.3650 Frc consts -- 0.2897 0.2897 0.2897 IR Inten -- 0.2486 0.2486 0.2486 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 -0.05 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 -0.11 -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 -0.29 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 -0.35 13 6 -0.09 0.00 -0.09 -0.08 -0.07 0.08 -0.09 0.14 0.10 14 1 -0.17 0.01 -0.17 0.03 -0.30 -0.03 -0.12 0.20 0.13 15 1 -0.03 -0.14 -0.30 -0.21 -0.08 0.20 -0.05 0.14 0.06 16 1 -0.30 0.15 -0.02 -0.19 -0.08 0.21 -0.04 0.13 0.05 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 -- 735.9451 940.6247 940.6247 Red. masses -- 4.0038 2.6854 2.6854 Frc consts -- 1.2777 1.3999 1.3999 IR Inten -- 0.0000 21.7657 21.7657 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 0.04 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 0.22 -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 -0.15 0.14 0.15 0.21 -0.20 -0.16 -0.01 0.13 0.17 15 1 -0.15 0.15 0.14 -0.04 -0.01 0.08 -0.05 0.19 0.17 16 1 -0.14 0.15 0.15 0.05 -0.13 -0.03 0.29 -0.21 -0.19 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 -- 940.6247 1077.2787 1077.2787 Red. masses -- 2.6854 1.1941 1.1941 Frc consts -- 1.3999 0.8165 0.8165 IR Inten -- 21.7657 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 -0.13 0.19 0.07 -0.22 0.23 0.11 -0.11 0.23 0.22 15 1 0.24 -0.15 -0.24 0.22 -0.11 -0.23 0.11 0.11 0.00 16 1 0.07 -0.01 -0.15 0.00 0.11 -0.11 0.23 -0.11 -0.22 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 -- 1077.2787 1184.0873 1184.0873 Red. masses -- 1.1941 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 -0.11 0.00 -0.11 -0.21 0.24 0.18 -0.09 -0.03 -0.13 15 1 0.11 -0.22 -0.23 0.21 -0.03 -0.15 0.09 -0.22 -0.20 16 1 -0.23 0.22 0.11 0.10 0.02 -0.18 -0.23 0.22 0.13 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.4710 1305.4710 1305.4710 Red. masses -- 2.0702 2.0702 2.0702 Frc consts -- 2.0787 2.0787 2.0787 IR Inten -- 1.0740 1.0740 1.0740 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 -0.19 0.13 0.09 0.18 -0.19 -0.09 -0.13 -0.07 -0.26 15 1 0.22 -0.02 -0.16 -0.19 0.01 0.08 -0.02 -0.29 -0.16 16 1 0.07 0.11 -0.19 0.01 -0.11 0.16 -0.23 0.24 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 -- 1455.2609 1455.2609 1455.2609 Red. masses -- 1.1442 1.1442 1.1442 Frc consts -- 1.4276 1.4276 1.4276 IR Inten -- 5.4521 5.4521 5.4521 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 0.14 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 0.22 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 -0.35 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 -0.02 0.07 -0.05 -0.11 0.25 -0.12 12 1 0.13 -0.15 0.31 -0.02 0.05 -0.08 -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 -0.07 0.11 0.03 -0.14 0.29 0.15 -0.12 0.27 0.12 15 1 -0.05 0.04 0.10 -0.12 0.15 0.29 -0.14 0.12 0.28 16 1 -0.12 0.07 0.05 -0.28 0.14 0.12 -0.28 0.12 0.15 17 7 -0.02 0.00 -0.03 0.03 0.00 -0.02 0.00 -0.04 0.00 25 26 27 T1 T1 T1 Frequencies -- 1487.2873 1487.2873 1487.2873 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 -0.19 0.07 -0.14 0.25 -0.25 0.00 4 1 0.00 -0.25 0.26 0.14 -0.07 0.19 -0.14 -0.19 0.07 5 6 0.00 0.02 0.02 0.02 0.00 0.02 0.02 -0.02 0.00 6 1 -0.07 0.14 -0.19 -0.25 0.00 -0.25 -0.19 -0.14 -0.07 7 1 0.07 -0.19 0.14 -0.19 0.07 0.14 -0.25 0.25 0.00 8 1 0.00 -0.26 -0.26 0.14 -0.07 -0.19 0.14 0.19 0.07 9 6 0.00 -0.02 -0.02 -0.02 0.00 0.02 -0.02 -0.02 0.00 10 1 0.00 0.25 0.25 -0.14 -0.07 -0.19 -0.14 0.19 0.07 11 1 -0.07 -0.14 0.19 0.25 0.00 -0.26 0.19 -0.14 -0.07 12 1 0.07 0.19 -0.14 0.19 0.07 0.14 0.25 0.25 0.00 13 6 0.00 -0.02 0.02 -0.02 0.00 -0.02 0.02 0.02 0.00 14 1 -0.07 -0.14 -0.19 0.25 0.00 0.26 -0.19 0.14 -0.07 15 1 0.07 0.19 0.14 0.19 0.07 -0.14 -0.25 -0.25 0.00 16 1 0.00 0.25 -0.25 -0.14 -0.07 0.19 0.14 -0.19 0.07 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1502.0262 1502.0262 1511.5427 Red. masses -- 1.0342 1.0342 1.1771 Frc consts -- 1.3747 1.3747 1.5846 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 -0.04 -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 -0.04 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 0.04 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 0.23 0.03 0.26 -0.12 0.17 0.04 -0.11 0.24 0.11 15 1 0.16 0.02 -0.16 -0.21 -0.26 -0.06 -0.11 0.11 0.24 16 1 -0.13 -0.10 0.22 0.11 -0.24 0.14 -0.24 0.11 0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1532.1862 1532.1862 1532.1862 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 0.14 0.30 -0.21 -0.13 0.09 0.17 0.12 -0.05 3 1 -0.06 -0.15 -0.23 -0.23 0.21 -0.03 0.20 -0.17 0.02 4 1 0.08 -0.24 0.31 0.17 0.16 0.01 -0.13 -0.13 0.02 5 6 -0.01 0.00 0.00 0.01 -0.02 -0.01 -0.02 0.01 -0.01 6 1 0.09 -0.01 0.11 -0.05 -0.23 0.16 0.29 0.05 0.25 7 1 0.07 -0.02 -0.06 -0.15 0.29 -0.15 0.26 -0.11 -0.16 8 1 -0.07 0.02 0.09 0.08 0.31 0.24 -0.21 -0.01 0.18 9 6 0.02 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 0.21 -0.06 -0.18 0.23 0.18 -0.13 -0.05 12 1 -0.23 -0.12 -0.12 0.04 0.22 -0.19 0.21 0.19 0.02 13 6 0.00 0.02 -0.01 -0.01 0.00 0.01 -0.02 -0.01 -0.01 14 1 0.00 0.21 0.20 0.09 -0.09 0.02 0.30 -0.06 0.24 15 1 -0.10 -0.25 -0.17 0.12 0.14 0.02 0.27 0.12 -0.16 16 1 0.03 -0.29 0.26 -0.09 0.12 -0.03 -0.21 0.02 0.17 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 -- 3089.0329 3089.0329 3089.0329 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7923 5.7923 5.7923 IR Inten -- 1.0621 1.0621 1.0621 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 -0.17 0.18 -0.17 3 1 0.15 0.15 -0.16 -0.17 -0.17 0.18 -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 0.16 -0.17 -0.16 0.15 -0.16 -0.15 -0.17 0.18 0.17 7 1 0.16 0.16 0.17 0.16 0.16 0.17 -0.17 -0.16 -0.18 8 1 -0.18 0.17 -0.17 -0.16 0.15 -0.15 0.18 -0.16 0.17 9 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 10 1 -0.17 -0.16 0.16 0.17 0.16 -0.16 -0.17 -0.16 0.16 11 1 0.16 0.17 0.16 -0.16 -0.17 -0.16 0.17 0.18 0.17 12 1 0.16 -0.16 -0.17 -0.17 0.17 0.18 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 0.17 0.18 -0.17 0.16 0.17 -0.16 0.16 0.17 -0.16 15 1 0.17 -0.17 0.18 0.16 -0.16 0.17 0.16 -0.16 0.17 16 1 -0.18 -0.17 -0.17 -0.17 -0.16 -0.16 -0.17 -0.16 -0.16 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3097.3158 3190.3423 3190.3423 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8359 6.6491 6.6491 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 0.20 0.20 -0.21 0.20 0.20 -0.21 4 1 -0.17 0.16 0.16 0.00 0.00 0.01 0.21 -0.21 -0.20 5 6 0.01 0.01 -0.01 0.00 -0.03 -0.03 -0.03 0.00 -0.03 6 1 -0.16 0.17 0.16 -0.20 0.21 0.20 -0.01 0.00 0.00 7 1 -0.16 -0.16 -0.17 0.20 0.20 0.21 0.20 0.20 0.21 8 1 0.17 -0.16 0.16 0.00 0.00 -0.01 0.21 -0.20 0.19 9 6 0.01 -0.01 0.01 0.00 0.03 0.03 0.03 0.00 -0.03 10 1 0.17 0.16 -0.16 0.00 0.01 0.00 -0.21 -0.20 0.19 11 1 -0.16 -0.17 -0.16 -0.20 -0.21 -0.20 0.01 0.00 0.00 12 1 -0.16 0.16 0.17 0.20 -0.20 -0.21 -0.20 0.20 0.21 13 6 -0.01 0.01 0.01 0.00 0.03 -0.03 0.03 0.00 0.03 14 1 0.16 0.17 -0.16 -0.20 -0.21 0.20 0.00 0.00 0.01 15 1 0.16 -0.16 0.17 0.20 -0.20 0.21 -0.20 0.20 -0.21 16 1 -0.17 -0.16 -0.16 0.00 0.01 0.00 -0.21 -0.21 -0.20 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 -- 3190.3423 3191.2354 3191.2354 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6491 6.6608 6.6608 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 -0.19 -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 -0.21 0.21 -0.21 0.20 -0.11 0.10 -0.11 9 6 -0.03 -0.03 0.00 -0.03 0.00 0.03 0.02 0.04 0.02 10 1 0.21 0.20 -0.21 0.21 0.21 -0.20 -0.11 -0.10 0.11 11 1 0.20 0.21 0.20 0.00 0.01 0.01 -0.23 -0.24 -0.23 12 1 0.00 -0.01 0.00 0.19 -0.20 -0.21 0.13 -0.12 -0.13 13 6 0.03 0.03 0.00 0.03 0.00 0.03 -0.02 -0.04 0.02 14 1 -0.20 -0.21 0.20 0.00 -0.01 0.01 0.23 0.24 -0.23 15 1 0.01 0.00 0.00 -0.19 0.20 -0.21 -0.13 0.12 -0.13 16 1 -0.21 -0.19 -0.20 -0.21 -0.21 -0.20 0.11 0.10 0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3196.0991 3196.0991 3196.0991 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6732 6.6732 6.6732 IR Inten -- 0.7898 0.7898 0.7898 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.02 0.02 0.02 -0.04 0.02 -0.04 0.02 2 1 -0.11 0.12 -0.12 0.12 -0.12 0.12 -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 0.12 0.22 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 -0.12 -0.13 0.13 -0.12 -0.12 0.11 0.22 0.24 -0.22 15 1 -0.11 0.12 -0.12 0.23 -0.23 0.24 -0.13 0.12 -0.13 16 1 -0.24 -0.23 -0.23 0.12 0.13 0.12 0.12 0.11 0.12 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.84117 390.84117 390.84117 X -0.69594 0.71810 0.00000 Y 0.71810 0.69594 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): 4.61758 4.61758 4.61758 Zero-point vibrational energy 431047.5 (Joules/Mol) 103.02283 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 265.08 417.14 417.14 417.14 520.33 (Kelvin) 520.33 656.06 656.06 656.06 1058.86 1353.35 1353.35 1353.35 1549.96 1549.96 1549.96 1703.64 1703.64 1878.28 1878.28 1878.28 2093.79 2093.79 2093.79 2139.87 2139.87 2139.87 2161.08 2161.08 2174.77 2204.47 2204.47 2204.47 4444.42 4444.42 4444.42 4456.34 4590.19 4590.19 4590.19 4591.47 4591.47 4598.47 4598.47 4598.47 Zero-point correction= 0.164177 (Hartree/Particle) Thermal correction to Energy= 0.170817 Thermal correction to Enthalpy= 0.171761 Thermal correction to Gibbs Free Energy= 0.137602 Sum of electronic and zero-point Energies= -214.017107 Sum of electronic and thermal Energies= -214.010467 Sum of electronic and thermal Enthalpies= -214.009523 Sum of electronic and thermal Free Energies= -214.043682 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.189 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 105.412 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 0.509892D-63 -63.292521 -145.736416 Total V=0 0.167358D+13 12.223646 28.145986 Vib (Bot) 0.279034D-74 -74.554343 -171.667719 Vib (Bot) 1 0.108855D+01 0.036848 0.084845 Vib (Bot) 2 0.659622D+00 -0.180705 -0.416088 Vib (Bot) 3 0.659622D+00 -0.180705 -0.416088 Vib (Bot) 4 0.659622D+00 -0.180705 -0.416088 Vib (Bot) 5 0.506265D+00 -0.295622 -0.680695 Vib (Bot) 6 0.506265D+00 -0.295622 -0.680696 Vib (Bot) 7 0.374248D+00 -0.426841 -0.982837 Vib (Bot) 8 0.374248D+00 -0.426841 -0.982837 Vib (Bot) 9 0.374248D+00 -0.426841 -0.982837 Vib (V=0) 0.915851D+01 0.961825 2.214684 Vib (V=0) 1 0.169789D+01 0.229909 0.529386 Vib (V=0) 2 0.132771D+01 0.123103 0.283455 Vib (V=0) 3 0.132771D+01 0.123103 0.283455 Vib (V=0) 4 0.132771D+01 0.123103 0.283455 Vib (V=0) 5 0.121155D+01 0.083341 0.191901 Vib (V=0) 6 0.121155D+01 0.083341 0.191901 Vib (V=0) 7 0.112455D+01 0.050978 0.117382 Vib (V=0) 8 0.112455D+01 0.050978 0.117382 Vib (V=0) 9 0.112455D+01 0.050978 0.117382 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728896D+04 3.862666 8.894116 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032631 -0.000032631 -0.000032631 2 1 0.000057368 -0.000089069 0.000057368 3 1 0.000057368 0.000057368 -0.000089069 4 1 -0.000089069 0.000057368 0.000057368 5 6 0.000032631 0.000032631 -0.000032631 6 1 -0.000057368 0.000089069 0.000057368 7 1 -0.000057368 -0.000057368 -0.000089069 8 1 0.000089069 -0.000057368 0.000057368 9 6 0.000032631 -0.000032631 0.000032631 10 1 0.000089069 0.000057368 -0.000057368 11 1 -0.000057368 -0.000089069 -0.000057368 12 1 -0.000057368 0.000057368 0.000089069 13 6 -0.000032631 0.000032631 0.000032631 14 1 0.000057368 0.000089069 -0.000057368 15 1 0.000057368 -0.000057368 0.000089069 16 1 -0.000089069 -0.000057368 -0.000057368 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089069 RMS 0.000060547 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 0.23932 Eigenvalues --- 0.42199 0.42199 0.42199 0.61879 0.67104 Eigenvalues --- 0.67104 0.67104 0.77975 0.77975 0.77975 Eigenvalues --- 0.90689 0.90689 0.90689 0.94174 0.94174 Angle between quadratic step and forces= 32.64 degrees. ClnCor: largest displacement from symmetrization is 1.81D-10 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.64683 -0.00003 0.00000 0.00001 0.00001 1.64684 Y1 1.64683 -0.00003 0.00000 0.00001 0.00001 1.64684 Z1 1.64683 -0.00003 0.00000 0.00001 0.00001 1.64684 X2 2.82753 0.00006 0.00000 0.00007 0.00007 2.82760 Y2 0.44075 -0.00009 0.00000 -0.00042 -0.00042 0.44033 Z2 2.82753 0.00006 0.00000 0.00007 0.00007 2.82760 X3 2.82753 0.00006 0.00000 0.00007 0.00007 2.82760 Y3 2.82753 0.00006 0.00000 0.00007 0.00007 2.82760 Z3 0.44075 -0.00009 0.00000 -0.00042 -0.00042 0.44033 X4 0.44075 -0.00009 0.00000 -0.00042 -0.00042 0.44033 Y4 2.82753 0.00006 0.00000 0.00007 0.00007 2.82760 Z4 2.82753 0.00006 0.00000 0.00007 0.00007 2.82760 X5 -1.64683 0.00003 0.00000 -0.00001 -0.00001 -1.64684 Y5 -1.64683 0.00003 0.00000 -0.00001 -0.00001 -1.64684 Z5 1.64683 -0.00003 0.00000 0.00001 0.00001 1.64684 X6 -2.82753 -0.00006 0.00000 -0.00007 -0.00007 -2.82760 Y6 -0.44075 0.00009 0.00000 0.00042 0.00042 -0.44033 Z6 2.82753 0.00006 0.00000 0.00007 0.00007 2.82760 X7 -2.82753 -0.00006 0.00000 -0.00007 -0.00007 -2.82760 Y7 -2.82753 -0.00006 0.00000 -0.00007 -0.00007 -2.82760 Z7 0.44075 -0.00009 0.00000 -0.00042 -0.00042 0.44033 X8 -0.44075 0.00009 0.00000 0.00042 0.00042 -0.44033 Y8 -2.82753 -0.00006 0.00000 -0.00007 -0.00007 -2.82760 Z8 2.82753 0.00006 0.00000 0.00007 0.00007 2.82760 X9 -1.64683 0.00003 0.00000 -0.00001 -0.00001 -1.64684 Y9 1.64683 -0.00003 0.00000 0.00001 0.00001 1.64684 Z9 -1.64683 0.00003 0.00000 -0.00001 -0.00001 -1.64684 X10 -0.44075 0.00009 0.00000 0.00042 0.00042 -0.44033 Y10 2.82753 0.00006 0.00000 0.00007 0.00007 2.82760 Z10 -2.82753 -0.00006 0.00000 -0.00007 -0.00007 -2.82760 X11 -2.82753 -0.00006 0.00000 -0.00007 -0.00007 -2.82760 Y11 0.44075 -0.00009 0.00000 -0.00042 -0.00042 0.44033 Z11 -2.82753 -0.00006 0.00000 -0.00007 -0.00007 -2.82760 X12 -2.82753 -0.00006 0.00000 -0.00007 -0.00007 -2.82760 Y12 2.82753 0.00006 0.00000 0.00007 0.00007 2.82760 Z12 -0.44075 0.00009 0.00000 0.00042 0.00042 -0.44033 X13 1.64683 -0.00003 0.00000 0.00001 0.00001 1.64684 Y13 -1.64683 0.00003 0.00000 -0.00001 -0.00001 -1.64684 Z13 -1.64683 0.00003 0.00000 -0.00001 -0.00001 -1.64684 X14 2.82753 0.00006 0.00000 0.00007 0.00007 2.82760 Y14 -0.44075 0.00009 0.00000 0.00042 0.00042 -0.44033 Z14 -2.82753 -0.00006 0.00000 -0.00007 -0.00007 -2.82760 X15 2.82753 0.00006 0.00000 0.00007 0.00007 2.82760 Y15 -2.82753 -0.00006 0.00000 -0.00007 -0.00007 -2.82760 Z15 -0.44075 0.00009 0.00000 0.00042 0.00042 -0.44033 X16 0.44075 -0.00009 0.00000 -0.00042 -0.00042 0.44033 Y16 -2.82753 -0.00006 0.00000 -0.00007 -0.00007 -2.82760 Z16 -2.82753 -0.00006 0.00000 -0.00007 -0.00007 -2.82760 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000420 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-2.732744D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-S204-013|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+) |XYK17|22-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity integral=grid=ultrafine||[N(Ch3)4]+ frequency and MOs||1,1|C, 0.871463,0.871463,0.871463|H,1.496262,0.233234,1.496262|H,1.496262,1.4 96262,0.233234|H,0.233234,1.496262,1.496262|C,-0.871463,-0.871463,0.87 1463|H,-1.496262,-0.233234,1.496262|H,-1.496262,-1.496262,0.233234|H,- 0.233234,-1.496262,1.496262|C,-0.871463,0.871463,-0.871463|H,-0.233234 ,1.496262,-1.496262|H,-1.496262,0.233234,-1.496262|H,-1.496262,1.49626 2,-0.233234|C,0.871463,-0.871463,-0.871463|H,1.496262,-0.233234,-1.496 262|H,1.496262,-1.496262,-0.233234|H,0.233234,-1.496262,-1.496262|N,0. ,0.,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-214.1812839|RMSD=7.795 e-010|RMSF=6.055e-005|ZeroPoint=0.1641773|Thermal=0.1708168|Dipole=0., 0.,0.|DipoleDeriv=0.1906936,0.1201448,0.1201448,0.1201448,0.1906936,0. 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0.0366946,0.0057014,0.0366946,0.0723229,-0.0057014,0.0445696,-0.044569 6,0.0052641,0.1906936,-0.1201448,-0.1201448,-0.1201448,0.1906936,0.120 1448,-0.1201448,0.1201448,0.1906936,0.0723229,-0.0057014,0.0366946,-0. 0445696,0.0052641,0.0445696,0.0366946,0.0057014,0.0723229,0.0723229,0. 0366946,-0.0057014,0.0366946,0.0723229,0.0057014,-0.0445696,0.0445696, 0.0052641,0.0052641,-0.0445696,-0.0445696,-0.0057014,0.0723229,-0.0366 946,-0.0057014,-0.0366946,0.0723229,-0.3624143,0.,0.,0.,-0.3624143,0., 0.,0.,-0.3624143|Polar=47.6026443,0.,47.6026442,0.,0.,47.6026442|PG=TD [O(N1),4C3(C1),6SGD(H2)]|NImag=0||0.56686907,-0.07265842,0.56686907,- 0.07265842,-0.07265842,0.56686907,-0.13838424,0.09213327,-0.08763303,0 .14848098,0.10091838,-0.15585863,0.10091838,-0.09938758,0.16214195,-0. 08763303,0.09213327,-0.13838424,0.10091736,-0.09938758,0.14848098,-0.1 3838424,-0.08763303,0.09213327,0.01345973,0.01120349,-0.01074977,0.148 48098,-0.08763303,-0.13838424,0.09213327,-0.01074977,-0.00862696,0.009 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Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 15:21:12 2019.