Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7708. 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 17-May-2019 ****************************************** %chk=H:\YEAR 2\2ndyrlab\DORI_NIONIC_freqMO_final.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------------------- N ionic liquids freq and MO final --------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87149 0.87149 0.87149 H 0.23311 1.49637 1.49637 H 1.49637 0.23311 1.49637 H 1.49637 1.49637 0.23311 C -0.87149 -0.87149 0.87149 H -1.49637 -0.23311 1.49637 H -1.49637 -1.49637 0.23311 H -0.23311 -1.49637 1.49637 C -0.87149 0.87149 -0.87149 H -0.23311 1.49637 -1.49637 H -1.49637 0.23311 -1.49637 H -1.49637 1.49637 -0.23311 N 0. 0. 0. C 0.87149 -0.87149 -0.87149 H 1.49637 -1.49637 -0.23311 H 0.23311 -1.49637 -1.49637 H 1.49637 -0.23311 -1.49637 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 0.871486 0.871486 0.871486 2 1 0 0.233109 1.496367 1.496367 3 1 0 1.496367 0.233109 1.496367 4 1 0 1.496367 1.496367 0.233109 5 6 0 -0.871486 -0.871486 0.871486 6 1 0 -1.496367 -0.233109 1.496367 7 1 0 -1.496367 -1.496367 0.233109 8 1 0 -0.233109 -1.496367 1.496367 9 6 0 -0.871486 0.871486 -0.871486 10 1 0 -0.233109 1.496367 -1.496367 11 1 0 -1.496367 0.233109 -1.496367 12 1 0 -1.496367 1.496367 -0.233109 13 7 0 0.000000 0.000000 0.000000 14 6 0 0.871486 -0.871486 -0.871486 15 1 0 1.496367 -1.496367 -0.233109 16 1 0 0.233109 -1.496367 -1.496367 17 1 0 1.496367 -0.233109 -1.496367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090173 0.000000 3 H 1.090173 1.786517 0.000000 4 H 1.090173 1.786517 1.786517 0.000000 5 C 2.464935 2.686510 2.686510 3.408956 0.000000 6 H 2.686510 2.445848 3.028831 3.680131 1.090173 7 H 3.408956 3.680131 3.680131 4.232365 1.090173 8 H 2.686510 3.028831 2.445848 3.680131 1.090173 9 C 2.464935 2.686510 3.408956 2.686510 2.464935 10 H 2.686510 3.028831 3.680131 2.445848 3.408956 11 H 3.408956 3.680131 4.232365 3.680131 2.686510 12 H 2.686510 2.445848 3.680131 3.028831 2.686510 13 N 1.509458 2.128983 2.128983 2.128983 1.509458 14 C 2.464935 3.408956 2.686510 2.686510 2.464935 15 H 2.686510 3.680131 2.445848 3.028831 2.686510 16 H 3.408956 4.232365 3.680131 3.680131 2.686510 17 H 2.686510 3.680131 3.028831 2.445848 3.408956 6 7 8 9 10 6 H 0.000000 7 H 1.786517 0.000000 8 H 1.786517 1.786517 0.000000 9 C 2.686510 2.686510 3.408956 0.000000 10 H 3.680131 3.680131 4.232365 1.090173 0.000000 11 H 3.028831 2.445848 3.680131 1.090173 1.786517 12 H 2.445848 3.028831 3.680131 1.090173 1.786517 13 N 2.128983 2.128983 2.128983 1.509458 2.128983 14 C 3.408956 2.686510 2.686510 2.464935 2.686510 15 H 3.680131 3.028831 2.445848 3.408956 3.680131 16 H 3.680131 2.445848 3.028831 2.686510 3.028831 17 H 4.232365 3.680131 3.680131 2.686510 2.445848 11 12 13 14 15 11 H 0.000000 12 H 1.786517 0.000000 13 N 2.128983 2.128983 0.000000 14 C 2.686510 3.408956 1.509458 0.000000 15 H 3.680131 4.232365 2.128983 1.090173 0.000000 16 H 2.445848 3.680131 2.128983 1.090173 1.786517 17 H 3.028831 3.680131 2.128983 1.090173 1.786517 16 17 16 H 0.000000 17 H 1.786517 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 0.871486 0.871486 0.871486 2 1 0 0.233109 1.496367 1.496367 3 1 0 1.496367 0.233109 1.496367 4 1 0 1.496367 1.496367 0.233109 5 6 0 -0.871486 -0.871486 0.871486 6 1 0 -1.496367 -0.233109 1.496367 7 1 0 -1.496367 -1.496367 0.233109 8 1 0 -0.233109 -1.496367 1.496367 9 6 0 -0.871486 0.871486 -0.871486 10 1 0 -0.233109 1.496367 -1.496367 11 1 0 -1.496367 0.233109 -1.496367 12 1 0 -1.496367 1.496367 -0.233109 13 7 0 0.000000 0.000000 0.000000 14 6 0 0.871486 -0.871486 -0.871486 15 1 0 1.496367 -1.496367 -0.233109 16 1 0 0.233109 -1.496367 -1.496367 17 1 0 1.496367 -0.233109 -1.496367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6172258 4.6172258 4.6172258 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 213.0857174983 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181326743 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52708985. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.60D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.92D-04 4.29D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.60D-05. 12 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.11D-11 1.13D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.39D-14 4.08D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64881 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19643 -0.92555 -0.92555 -0.92555 -0.80747 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62246 -0.62246 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13305 -0.06864 -0.06662 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01164 -0.01164 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29159 0.29159 0.29159 0.29676 Alpha virt. eigenvalues -- 0.29676 0.37126 0.44843 0.44843 0.44843 Alpha virt. eigenvalues -- 0.54819 0.54819 0.54819 0.62481 0.62481 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67851 0.67851 0.67961 Alpha virt. eigenvalues -- 0.72996 0.73116 0.73116 0.73116 0.73824 Alpha virt. eigenvalues -- 0.73824 0.77915 0.77915 0.77915 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27491 1.27491 1.27491 1.30284 Alpha virt. eigenvalues -- 1.30284 1.30284 1.58811 1.61876 1.61876 Alpha virt. eigenvalues -- 1.61876 1.63898 1.63898 1.69266 1.69266 Alpha virt. eigenvalues -- 1.69266 1.82228 1.82228 1.82228 1.83661 Alpha virt. eigenvalues -- 1.86853 1.86853 1.86853 1.90596 1.91321 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92363 1.92363 2.10497 Alpha virt. eigenvalues -- 2.10497 2.10497 2.21818 2.21818 2.21818 Alpha virt. eigenvalues -- 2.40715 2.40715 2.44141 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47240 2.47841 2.47841 2.47841 2.66408 Alpha virt. eigenvalues -- 2.66408 2.66408 2.71262 2.71262 2.75272 Alpha virt. eigenvalues -- 2.75272 2.75272 2.95979 3.03757 3.03757 Alpha virt. eigenvalues -- 3.03757 3.20524 3.20524 3.20524 3.23323 Alpha virt. eigenvalues -- 3.23323 3.23323 3.32450 3.32450 3.96308 Alpha virt. eigenvalues -- 4.31126 4.33171 4.33171 4.33171 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64881 -10.41436 -10.41436 -10.41436 -10.41434 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 4 2PY -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 5 2PZ -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00002 0.00002 0.00160 -0.00018 8 3PY 0.00004 0.00002 0.00160 0.00002 -0.00018 9 3PZ 0.00004 0.00160 0.00002 0.00002 -0.00018 10 4XX 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 11 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 13 4XY 0.00010 0.00003 -0.00008 -0.00008 0.00001 14 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 15 4YZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 16 2 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 17 2S -0.00004 0.00096 0.00096 0.00196 0.00108 18 3PX 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 19 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 20 3PZ 0.00004 -0.00002 0.00009 0.00002 0.00004 21 3 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 22 2S -0.00004 0.00096 0.00196 0.00096 0.00108 23 3PX 0.00004 0.00009 0.00002 -0.00002 0.00004 24 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 25 3PZ 0.00004 -0.00002 0.00002 0.00009 0.00004 26 4 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 27 2S -0.00004 0.00196 0.00096 0.00096 0.00108 28 3PX 0.00004 0.00002 0.00009 -0.00002 0.00004 29 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 30 3PZ 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 31 5 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 32 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 33 2PX 0.00016 0.00021 -0.00021 -0.00037 0.00021 34 2PY 0.00016 0.00021 -0.00037 -0.00021 0.00021 35 2PZ -0.00016 -0.00037 0.00021 0.00021 -0.00021 36 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 37 3PX -0.00004 -0.00002 0.00002 0.00160 0.00018 38 3PY -0.00004 -0.00002 0.00160 0.00002 0.00018 39 3PZ 0.00004 0.00160 -0.00002 -0.00002 -0.00018 40 4XX 0.00010 -0.00436 0.00436 0.00445 -0.00457 41 4YY 0.00010 -0.00436 0.00445 0.00436 -0.00457 42 4ZZ 0.00010 -0.00445 0.00436 0.00436 -0.00457 43 4XY 0.00010 0.00003 0.00008 0.00008 0.00001 44 4XZ -0.00010 0.00008 0.00003 -0.00008 -0.00001 45 4YZ -0.00010 0.00008 -0.00008 0.00003 -0.00001 46 6 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 47 2S -0.00004 0.00096 -0.00196 -0.00096 0.00108 48 3PX -0.00004 -0.00009 0.00002 -0.00002 -0.00004 49 3PY -0.00002 0.00008 -0.00011 -0.00008 0.00003 50 3PZ 0.00004 -0.00002 -0.00002 -0.00009 0.00004 51 7 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 52 2S -0.00004 0.00196 -0.00096 -0.00096 0.00108 53 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 54 3PY -0.00004 -0.00002 -0.00002 0.00009 -0.00004 55 3PZ 0.00002 -0.00011 0.00008 0.00008 -0.00003 56 8 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 57 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 58 3PX -0.00002 0.00008 -0.00008 -0.00011 0.00003 59 3PY -0.00004 -0.00009 -0.00002 0.00002 -0.00004 60 3PZ 0.00004 -0.00002 -0.00009 -0.00002 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0.00000 -0.03239 52 2S -0.16277 -0.04344 -0.04344 0.00000 0.31589 53 3PX -0.05825 -0.06527 -0.22428 0.11903 0.20769 54 3PY -0.05825 -0.22428 -0.06527 -0.11903 0.09609 55 3PZ 0.07214 0.16428 0.16428 0.00000 -0.22245 56 8 H 1S -0.01159 0.01199 0.01159 -0.03239 0.00000 57 2S 0.04344 0.16277 -0.04344 0.31589 0.00000 58 3PX 0.16428 0.07214 -0.16428 0.22245 0.00000 59 3PY 0.22428 0.05825 -0.06527 0.09609 -0.11903 60 3PZ -0.06527 -0.05825 0.22428 -0.20769 -0.11903 61 9 C 1S -0.02154 -0.02154 0.02154 0.00000 0.00000 62 2S 0.15423 0.15423 -0.15423 0.00000 0.00000 63 2PX 0.12194 0.04287 -0.12194 -0.02478 0.00000 64 2PY -0.12194 -0.12194 0.04287 -0.02478 0.02478 65 2PZ 0.04287 0.12194 -0.12194 0.00000 0.02478 66 3S 0.46427 0.46427 -0.46427 0.00000 0.00000 67 3PX 0.38663 0.04474 -0.38663 0.36655 0.00000 68 3PY -0.38663 -0.38663 0.04474 0.36655 -0.36655 69 3PZ 0.04474 0.38663 -0.38663 0.00000 -0.36655 70 4XX 0.11206 -0.24774 -0.11206 0.20750 0.00000 71 4YY 0.11206 0.11206 0.24774 -0.20750 0.20750 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0.00000 0.00000 0.00026 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 131 17 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 132 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 133 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 134 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.21393 132 2S 0.09195 0.10132 133 3PX 0.00000 0.00000 0.00026 134 3PY 0.00000 0.00000 0.00000 0.00021 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.69694 4 2PY 0.69694 5 2PZ 0.69694 6 3S 0.60778 7 3PX 0.27019 8 3PY 0.27019 9 3PZ 0.27019 10 4XX -0.01203 11 4YY -0.01203 12 4ZZ -0.01203 13 4XY 0.01189 14 4XZ 0.01189 15 4YZ 0.01189 16 2 H 1S 0.52576 17 2S 0.28072 18 3PX 0.00345 19 3PY 0.00421 20 3PZ 0.00421 21 3 H 1S 0.52576 22 2S 0.28072 23 3PX 0.00421 24 3PY 0.00345 25 3PZ 0.00421 26 4 H 1S 0.52576 27 2S 0.28072 28 3PX 0.00421 29 3PY 0.00421 30 3PZ 0.00345 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69694 34 2PY 0.69694 35 2PZ 0.69694 36 3S 0.60778 37 3PX 0.27019 38 3PY 0.27019 39 3PZ 0.27019 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01189 44 4XZ 0.01189 45 4YZ 0.01189 46 6 H 1S 0.52576 47 2S 0.28072 48 3PX 0.00421 49 3PY 0.00345 50 3PZ 0.00421 51 7 H 1S 0.52576 52 2S 0.28072 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52576 57 2S 0.28072 58 3PX 0.00345 59 3PY 0.00421 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69694 64 2PY 0.69694 65 2PZ 0.69694 66 3S 0.60778 67 3PX 0.27019 68 3PY 0.27019 69 3PZ 0.27019 70 4XX -0.01203 71 4YY -0.01203 72 4ZZ -0.01203 73 4XY 0.01189 74 4XZ 0.01189 75 4YZ 0.01189 76 10 H 1S 0.52576 77 2S 0.28072 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52576 82 2S 0.28072 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52576 87 2S 0.28072 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 N 1S 1.99176 92 2S 0.77960 93 2PX 0.82468 94 2PY 0.82468 95 2PZ 0.82468 96 3S 0.88670 97 3PX 0.41439 98 3PY 0.41439 99 3PZ 0.41439 100 4XX -0.00508 101 4YY -0.00508 102 4ZZ -0.00508 103 4XY 0.01243 104 4XZ 0.01243 105 4YZ 0.01243 106 14 C 1S 1.99207 107 2S 0.69482 108 2PX 0.69694 109 2PY 0.69694 110 2PZ 0.69694 111 3S 0.60778 112 3PX 0.27019 113 3PY 0.27019 114 3PZ 0.27019 115 4XX -0.01203 116 4YY -0.01203 117 4ZZ -0.01203 118 4XY 0.01189 119 4XZ 0.01189 120 4YZ 0.01189 121 15 H 1S 0.52576 122 2S 0.28072 123 3PX 0.00421 124 3PY 0.00421 125 3PZ 0.00345 126 16 H 1S 0.52576 127 2S 0.28072 128 3PX 0.00345 129 3PY 0.00421 130 3PZ 0.00421 131 17 H 1S 0.52576 132 2S 0.28072 133 3PX 0.00421 134 3PY 0.00345 135 3PZ 0.00421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928667 0.390116 0.390116 0.390116 -0.045896 -0.002989 2 H 0.390116 0.499868 -0.023037 -0.023037 -0.002989 0.003155 3 H 0.390116 -0.023037 0.499868 -0.023037 -0.002989 -0.000389 4 H 0.390116 -0.023037 -0.023037 0.499868 0.003862 0.000011 5 C -0.045896 -0.002989 -0.002989 0.003862 4.928667 0.390116 6 H -0.002989 0.003155 -0.000389 0.000011 0.390116 0.499868 7 H 0.003862 0.000011 0.000011 -0.000192 0.390116 -0.023037 8 H -0.002989 -0.000389 0.003155 0.000011 0.390116 -0.023037 9 C -0.045896 -0.002989 0.003862 -0.002989 -0.045896 -0.002989 10 H -0.002989 -0.000389 0.000011 0.003155 0.003862 0.000011 11 H 0.003862 0.000011 -0.000192 0.000011 -0.002989 -0.000389 12 H -0.002989 0.003155 0.000011 -0.000389 -0.002989 0.003155 13 N 0.240661 -0.028832 -0.028832 -0.028832 0.240661 -0.028832 14 C -0.045896 0.003862 -0.002989 -0.002989 -0.045896 0.003862 15 H -0.002989 0.000011 0.003155 -0.000389 -0.002989 0.000011 16 H 0.003862 -0.000192 0.000011 0.000011 -0.002989 0.000011 17 H -0.002989 0.000011 -0.000389 0.003155 0.003862 -0.000192 7 8 9 10 11 12 1 C 0.003862 -0.002989 -0.045896 -0.002989 0.003862 -0.002989 2 H 0.000011 -0.000389 -0.002989 -0.000389 0.000011 0.003155 3 H 0.000011 0.003155 0.003862 0.000011 -0.000192 0.000011 4 H -0.000192 0.000011 -0.002989 0.003155 0.000011 -0.000389 5 C 0.390116 0.390116 -0.045896 0.003862 -0.002989 -0.002989 6 H -0.023037 -0.023037 -0.002989 0.000011 -0.000389 0.003155 7 H 0.499868 -0.023037 -0.002989 0.000011 0.003155 -0.000389 8 H -0.023037 0.499868 0.003862 -0.000192 0.000011 0.000011 9 C -0.002989 0.003862 4.928667 0.390116 0.390116 0.390116 10 H 0.000011 -0.000192 0.390116 0.499868 -0.023037 -0.023037 11 H 0.003155 0.000011 0.390116 -0.023037 0.499868 -0.023037 12 H -0.000389 0.000011 0.390116 -0.023037 -0.023037 0.499868 13 N -0.028832 -0.028832 0.240661 -0.028832 -0.028832 -0.028832 14 C -0.002989 -0.002989 -0.045896 -0.002989 -0.002989 0.003862 15 H -0.000389 0.003155 0.003862 0.000011 0.000011 -0.000192 16 H 0.003155 -0.000389 -0.002989 -0.000389 0.003155 0.000011 17 H 0.000011 0.000011 -0.002989 0.003155 -0.000389 0.000011 13 14 15 16 17 1 C 0.240661 -0.045896 -0.002989 0.003862 -0.002989 2 H -0.028832 0.003862 0.000011 -0.000192 0.000011 3 H -0.028832 -0.002989 0.003155 0.000011 -0.000389 4 H -0.028832 -0.002989 -0.000389 0.000011 0.003155 5 C 0.240661 -0.045896 -0.002989 -0.002989 0.003862 6 H -0.028832 0.003862 0.000011 0.000011 -0.000192 7 H -0.028832 -0.002989 -0.000389 0.003155 0.000011 8 H -0.028832 -0.002989 0.003155 -0.000389 0.000011 9 C 0.240661 -0.045896 0.003862 -0.002989 -0.002989 10 H -0.028832 -0.002989 0.000011 -0.000389 0.003155 11 H -0.028832 -0.002989 0.000011 0.003155 -0.000389 12 H -0.028832 0.003862 -0.000192 0.000011 0.000011 13 N 6.780659 0.240661 -0.028832 -0.028832 -0.028832 14 C 0.240661 4.928667 0.390116 0.390116 0.390116 15 H -0.028832 0.390116 0.499868 -0.023037 -0.023037 16 H -0.028832 0.390116 -0.023037 0.499868 -0.023037 17 H -0.028832 0.390116 -0.023037 -0.023037 0.499868 Mulliken charges: 1 1 C -0.195642 2 H 0.181657 3 H 0.181657 4 H 0.181657 5 C -0.195642 6 H 0.181657 7 H 0.181657 8 H 0.181657 9 C -0.195642 10 H 0.181657 11 H 0.181657 12 H 0.181657 13 N -0.397318 14 C -0.195642 15 H 0.181657 16 H 0.181657 17 H 0.181657 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349330 5 C 0.349330 9 C 0.349330 13 N -0.397318 14 C 0.349330 APT charges: 1 1 C 0.190526 2 H 0.049955 3 H 0.049955 4 H 0.049955 5 C 0.190526 6 H 0.049955 7 H 0.049955 8 H 0.049955 9 C 0.190526 10 H 0.049955 11 H 0.049955 12 H 0.049955 13 N -0.361562 14 C 0.190526 15 H 0.049955 16 H 0.049955 17 H 0.049955 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340390 5 C 0.340390 9 C 0.340390 13 N -0.361562 14 C 0.340390 Electronic spatial extent (au): = 447.1374 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= -25.8369 YY= -25.8369 ZZ= -25.8369 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= 0.9874 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0951 YYYY= -181.0951 ZZZZ= -181.0951 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9825 XXZZ= -53.9825 YYZZ= -53.9825 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130857174983D+02 E-N=-9.116314786344D+02 KE= 2.120112812705D+02 Symmetry A KE= 8.621746706303D+01 Symmetry B1 KE= 4.193127140250D+01 Symmetry B2 KE= 4.193127140250D+01 Symmetry B3 KE= 4.193127140250D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648808 21.960536 2 (T2)--O -10.414359 15.884881 3 (T2)--O -10.414359 15.884881 4 (T2)--O -10.414359 15.884881 5 (A1)--O -10.414341 15.880950 6 (A1)--O -1.196435 1.779419 7 (T2)--O -0.925548 1.425062 8 (T2)--O -0.925548 1.425062 9 (T2)--O -0.925548 1.425062 10 (A1)--O -0.807466 1.477478 11 (T2)--O -0.698961 1.209776 12 (T2)--O -0.698961 1.209776 13 (T2)--O -0.698961 1.209776 14 (E)--O -0.622463 1.005175 15 (E)--O -0.622463 1.005175 16 (T1)--O -0.580338 1.123495 17 (T1)--O -0.580338 1.123495 18 (T1)--O -0.580338 1.123495 19 (T2)--O -0.579336 1.322421 20 (T2)--O -0.579336 1.322421 21 (T2)--O -0.579336 1.322421 22 (A1)--V -0.133050 1.097864 23 (A1)--V -0.068644 1.893785 24 (T2)--V -0.066623 1.237357 25 (T2)--V -0.066623 1.237357 26 (T2)--V -0.066623 1.237357 27 (T2)--V -0.026328 1.422595 28 (T2)--V -0.026328 1.422595 29 (T2)--V -0.026328 1.422595 30 (E)--V -0.011636 0.925499 31 (E)--V -0.011636 0.925499 32 (T2)--V -0.004269 1.250704 33 (T2)--V -0.004269 1.250704 34 (T2)--V -0.004269 1.250704 35 (T1)--V 0.038867 1.082433 36 (T1)--V 0.038867 1.082433 37 (T1)--V 0.038867 1.082433 38 (T2)--V 0.291594 1.860573 39 (T2)--V 0.291594 1.860573 40 (T2)--V 0.291594 1.860573 41 (E)--V 0.296755 1.612328 42 (E)--V 0.296755 1.612328 43 (A1)--V 0.371257 2.562144 44 (T2)--V 0.448428 1.799585 45 (T2)--V 0.448428 1.799585 46 (T2)--V 0.448428 1.799585 47 (T2)--V 0.548194 2.690376 48 (T2)--V 0.548194 2.690376 49 (T2)--V 0.548194 2.690376 50 (T1)--V 0.624812 2.184723 51 (T1)--V 0.624812 2.184723 52 (T1)--V 0.624812 2.184723 53 (T1)--V 0.678514 2.038833 54 (T1)--V 0.678514 2.038833 55 (T1)--V 0.678514 2.038833 56 (A1)--V 0.679612 2.464768 57 (A1)--V 0.729960 2.008843 58 (T2)--V 0.731158 2.542628 59 (T2)--V 0.731158 2.542628 60 (T2)--V 0.731158 2.542628 61 (E)--V 0.738235 2.409615 62 (E)--V 0.738235 2.409615 63 (T2)--V 0.779150 2.515039 64 (T2)--V 0.779150 2.515039 65 (T2)--V 0.779150 2.515039 66 (E)--V 1.035908 2.366846 67 (E)--V 1.035908 2.366846 68 (T2)--V 1.274912 2.475814 69 (T2)--V 1.274912 2.475814 70 (T2)--V 1.274912 2.475814 71 (T1)--V 1.302841 2.559907 72 (T1)--V 1.302841 2.559907 73 (T1)--V 1.302841 2.559907 74 (A1)--V 1.588108 3.270560 75 (T2)--V 1.618755 3.118207 76 (T2)--V 1.618755 3.118207 77 (T2)--V 1.618755 3.118207 78 (E)--V 1.638982 2.948453 79 (E)--V 1.638982 2.948453 80 (T2)--V 1.692660 3.372686 81 (T2)--V 1.692660 3.372686 82 (T2)--V 1.692660 3.372686 83 (T1)--V 1.822276 2.892472 84 (T1)--V 1.822276 2.892472 85 (T1)--V 1.822276 2.892472 86 (A2)--V 1.836607 2.834260 87 (T2)--V 1.868527 3.234680 88 (T2)--V 1.868527 3.234680 89 (T2)--V 1.868527 3.234680 90 (A1)--V 1.905958 3.698580 91 (T1)--V 1.913213 3.202578 92 (T1)--V 1.913213 3.202578 93 (T1)--V 1.913213 3.202578 94 (E)--V 1.923627 3.138773 95 (E)--V 1.923627 3.138773 96 (T2)--V 2.104968 3.465544 97 (T2)--V 2.104968 3.465544 98 (T2)--V 2.104968 3.465544 99 (T1)--V 2.218181 3.347269 100 (T1)--V 2.218181 3.347269 101 (T1)--V 2.218181 3.347269 102 (E)--V 2.407153 3.679620 103 (E)--V 2.407153 3.679620 104 (T2)--V 2.441409 3.628082 105 (T2)--V 2.441409 3.628082 106 (T2)--V 2.441409 3.628082 107 (A1)--V 2.472399 3.568711 108 (T2)--V 2.478414 3.768969 109 (T2)--V 2.478414 3.768969 110 (T2)--V 2.478414 3.768969 111 (T1)--V 2.664076 3.788443 112 (T1)--V 2.664076 3.788443 113 (T1)--V 2.664076 3.788443 114 (E)--V 2.712620 4.020529 115 (E)--V 2.712620 4.020529 116 (T2)--V 2.752723 4.201736 117 (T2)--V 2.752723 4.201736 118 (T2)--V 2.752723 4.201736 119 (A1)--V 2.959792 4.909508 120 (T2)--V 3.037572 4.951293 121 (T2)--V 3.037572 4.951293 122 (T2)--V 3.037572 4.951293 123 (T1)--V 3.205242 5.056582 124 (T1)--V 3.205242 5.056582 125 (T1)--V 3.205242 5.056582 126 (T2)--V 3.233229 5.099008 127 (T2)--V 3.233229 5.099008 128 (T2)--V 3.233229 5.099008 129 (E)--V 3.324498 5.147130 130 (E)--V 3.324498 5.147130 131 (A1)--V 3.963076 10.541159 132 (A1)--V 4.311258 10.095433 133 (T2)--V 4.331710 10.115403 134 (T2)--V 4.331710 10.115403 135 (T2)--V 4.331710 10.115403 Total kinetic energy from orbitals= 2.120112812705D+02 Exact polarizability: 47.617 0.000 47.617 0.000 0.000 47.617 Approx polarizability: 63.541 0.000 63.541 0.000 0.000 63.541 ******************************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 ionic liquids freq and MO final Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29167 2 C 1 S Val( 2S) 1.11518 -0.47639 3 C 1 S Ryd( 3S) 0.00132 1.10830 4 C 1 S Ryd( 4S) 0.00001 4.13167 5 C 1 px Val( 2p) 1.11810 -0.28837 6 C 1 px Ryd( 3p) 0.00313 0.48240 7 C 1 py Val( 2p) 1.11810 -0.28837 8 C 1 py Ryd( 3p) 0.00313 0.48240 9 C 1 pz Val( 2p) 1.11810 -0.28837 10 C 1 pz Ryd( 3p) 0.00313 0.48240 11 C 1 dxy Ryd( 3d) 0.00114 2.26504 12 C 1 dxz Ryd( 3d) 0.00114 2.26504 13 C 1 dyz Ryd( 3d) 0.00114 2.26504 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85421 15 C 1 dz2 Ryd( 3d) 0.00017 1.85421 16 H 2 S Val( 1S) 0.72992 -0.09192 17 H 2 S Ryd( 2S) 0.00050 0.47455 18 H 2 px Ryd( 2p) 0.00012 2.35335 19 H 2 py Ryd( 2p) 0.00019 2.37459 20 H 2 pz Ryd( 2p) 0.00019 2.37459 21 H 3 S Val( 1S) 0.72992 -0.09192 22 H 3 S Ryd( 2S) 0.00050 0.47455 23 H 3 px Ryd( 2p) 0.00019 2.37459 24 H 3 py Ryd( 2p) 0.00012 2.35335 25 H 3 pz Ryd( 2p) 0.00019 2.37459 26 H 4 S Val( 1S) 0.72992 -0.09192 27 H 4 S Ryd( 2S) 0.00050 0.47455 28 H 4 px Ryd( 2p) 0.00019 2.37459 29 H 4 py Ryd( 2p) 0.00019 2.37459 30 H 4 pz Ryd( 2p) 0.00012 2.35335 31 C 5 S Cor( 1S) 1.99947 -10.29167 32 C 5 S Val( 2S) 1.11518 -0.47639 33 C 5 S Ryd( 3S) 0.00132 1.10830 34 C 5 S Ryd( 4S) 0.00001 4.13167 35 C 5 px Val( 2p) 1.11810 -0.28837 36 C 5 px Ryd( 3p) 0.00313 0.48240 37 C 5 py Val( 2p) 1.11810 -0.28837 38 C 5 py Ryd( 3p) 0.00313 0.48240 39 C 5 pz Val( 2p) 1.11810 -0.28837 40 C 5 pz Ryd( 3p) 0.00313 0.48240 41 C 5 dxy Ryd( 3d) 0.00114 2.26504 42 C 5 dxz Ryd( 3d) 0.00114 2.26504 43 C 5 dyz Ryd( 3d) 0.00114 2.26504 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85421 45 C 5 dz2 Ryd( 3d) 0.00017 1.85421 46 H 6 S Val( 1S) 0.72992 -0.09192 47 H 6 S Ryd( 2S) 0.00050 0.47455 48 H 6 px Ryd( 2p) 0.00019 2.37459 49 H 6 py Ryd( 2p) 0.00012 2.35335 50 H 6 pz Ryd( 2p) 0.00019 2.37459 51 H 7 S Val( 1S) 0.72992 -0.09192 52 H 7 S Ryd( 2S) 0.00050 0.47455 53 H 7 px Ryd( 2p) 0.00019 2.37459 54 H 7 py Ryd( 2p) 0.00019 2.37459 55 H 7 pz Ryd( 2p) 0.00012 2.35335 56 H 8 S Val( 1S) 0.72992 -0.09192 57 H 8 S Ryd( 2S) 0.00050 0.47455 58 H 8 px Ryd( 2p) 0.00012 2.35335 59 H 8 py Ryd( 2p) 0.00019 2.37459 60 H 8 pz Ryd( 2p) 0.00019 2.37459 61 C 9 S Cor( 1S) 1.99947 -10.29167 62 C 9 S Val( 2S) 1.11518 -0.47639 63 C 9 S Ryd( 3S) 0.00132 1.10830 64 C 9 S Ryd( 4S) 0.00001 4.13167 65 C 9 px Val( 2p) 1.11810 -0.28837 66 C 9 px Ryd( 3p) 0.00313 0.48240 67 C 9 py Val( 2p) 1.11810 -0.28837 68 C 9 py Ryd( 3p) 0.00313 0.48240 69 C 9 pz Val( 2p) 1.11810 -0.28837 70 C 9 pz Ryd( 3p) 0.00313 0.48240 71 C 9 dxy Ryd( 3d) 0.00114 2.26504 72 C 9 dxz Ryd( 3d) 0.00114 2.26504 73 C 9 dyz Ryd( 3d) 0.00114 2.26504 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85421 75 C 9 dz2 Ryd( 3d) 0.00017 1.85421 76 H 10 S Val( 1S) 0.72992 -0.09192 77 H 10 S Ryd( 2S) 0.00050 0.47455 78 H 10 px Ryd( 2p) 0.00012 2.35335 79 H 10 py Ryd( 2p) 0.00019 2.37459 80 H 10 pz Ryd( 2p) 0.00019 2.37459 81 H 11 S Val( 1S) 0.72992 -0.09192 82 H 11 S Ryd( 2S) 0.00050 0.47455 83 H 11 px Ryd( 2p) 0.00019 2.37459 84 H 11 py Ryd( 2p) 0.00012 2.35335 85 H 11 pz Ryd( 2p) 0.00019 2.37459 86 H 12 S Val( 1S) 0.72992 -0.09192 87 H 12 S Ryd( 2S) 0.00050 0.47455 88 H 12 px Ryd( 2p) 0.00019 2.37459 89 H 12 py Ryd( 2p) 0.00019 2.37459 90 H 12 pz Ryd( 2p) 0.00012 2.35335 91 N 13 S Cor( 1S) 1.99950 -14.47975 92 N 13 S Val( 2S) 1.25380 -0.81912 93 N 13 S Ryd( 3S) 0.00062 1.57252 94 N 13 S Ryd( 4S) 0.00000 3.84427 95 N 13 px Val( 2p) 1.34532 -0.49709 96 N 13 px Ryd( 3p) 0.00024 0.77514 97 N 13 py Val( 2p) 1.34532 -0.49709 98 N 13 py Ryd( 3p) 0.00024 0.77514 99 N 13 pz Val( 2p) 1.34532 -0.49709 100 N 13 pz Ryd( 3p) 0.00024 0.77514 101 N 13 dxy Ryd( 3d) 0.00106 2.14127 102 N 13 dxz Ryd( 3d) 0.00106 2.14127 103 N 13 dyz Ryd( 3d) 0.00106 2.14127 104 N 13 dx2y2 Ryd( 3d) 0.00070 1.71275 105 N 13 dz2 Ryd( 3d) 0.00070 1.71275 106 C 14 S Cor( 1S) 1.99947 -10.29167 107 C 14 S Val( 2S) 1.11518 -0.47639 108 C 14 S Ryd( 3S) 0.00132 1.10830 109 C 14 S Ryd( 4S) 0.00001 4.13167 110 C 14 px Val( 2p) 1.11810 -0.28837 111 C 14 px Ryd( 3p) 0.00313 0.48240 112 C 14 py Val( 2p) 1.11810 -0.28837 113 C 14 py Ryd( 3p) 0.00313 0.48240 114 C 14 pz Val( 2p) 1.11810 -0.28837 115 C 14 pz Ryd( 3p) 0.00313 0.48240 116 C 14 dxy Ryd( 3d) 0.00114 2.26504 117 C 14 dxz Ryd( 3d) 0.00114 2.26504 118 C 14 dyz Ryd( 3d) 0.00114 2.26504 119 C 14 dx2y2 Ryd( 3d) 0.00017 1.85421 120 C 14 dz2 Ryd( 3d) 0.00017 1.85421 121 H 15 S Val( 1S) 0.72992 -0.09192 122 H 15 S Ryd( 2S) 0.00050 0.47455 123 H 15 px Ryd( 2p) 0.00019 2.37459 124 H 15 py Ryd( 2p) 0.00019 2.37459 125 H 15 pz Ryd( 2p) 0.00012 2.35335 126 H 16 S Val( 1S) 0.72992 -0.09192 127 H 16 S Ryd( 2S) 0.00050 0.47455 128 H 16 px Ryd( 2p) 0.00012 2.35335 129 H 16 py Ryd( 2p) 0.00019 2.37459 130 H 16 pz Ryd( 2p) 0.00019 2.37459 131 H 17 S Val( 1S) 0.72992 -0.09192 132 H 17 S Ryd( 2S) 0.00050 0.47455 133 H 17 px Ryd( 2p) 0.00019 2.37459 134 H 17 py Ryd( 2p) 0.00012 2.35335 135 H 17 pz Ryd( 2p) 0.00019 2.37459 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48345 1.99947 4.46949 0.01449 6.48345 H 2 0.26908 0.00000 0.72992 0.00100 0.73092 H 3 0.26908 0.00000 0.72992 0.00100 0.73092 H 4 0.26908 0.00000 0.72992 0.00100 0.73092 C 5 -0.48345 1.99947 4.46949 0.01449 6.48345 H 6 0.26908 0.00000 0.72992 0.00100 0.73092 H 7 0.26908 0.00000 0.72992 0.00100 0.73092 H 8 0.26908 0.00000 0.72992 0.00100 0.73092 C 9 -0.48345 1.99947 4.46949 0.01449 6.48345 H 10 0.26908 0.00000 0.72992 0.00100 0.73092 H 11 0.26908 0.00000 0.72992 0.00100 0.73092 H 12 0.26908 0.00000 0.72992 0.00100 0.73092 N 13 -0.29517 1.99950 5.28976 0.00591 7.29517 C 14 -0.48345 1.99947 4.46949 0.01449 6.48345 H 15 0.26908 0.00000 0.72992 0.00100 0.73092 H 16 0.26908 0.00000 0.72992 0.00100 0.73092 H 17 0.26908 0.00000 0.72992 0.00100 0.73092 ======================================================================= * Total * 1.00000 9.99736 31.92673 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92673 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) N 13 [core]2S( 1.25)2p( 4.04) C 14 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 15 1S( 0.73) H 16 1S( 0.73) H 17 1S( 0.73) 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 41.82964 0.17036 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83229 ( 99.476% of 32) ================== ============================ Total Lewis 41.82964 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12715 ( 0.303% of 42) Rydberg non-Lewis 0.04320 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17036 ( 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 -0.5152 0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -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 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 4. (1.98452) BD ( 1) C 1 - N 13 ( 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%) 0.8146* N 13 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 0.0246 -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 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4844 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 13 ( 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%) 0.8146* N 13 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4844 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 -0.0246 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 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 12. (1.98452) BD ( 1) C 9 - N 13 ( 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%) 0.8146* N 13 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. (1.98452) BD ( 1) N 13 - C 14 ( 66.35%) 0.8146* N 13 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 ( 33.65%) 0.5801* C 14 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 14. (1.99118) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 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 -0.0246 -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 14 - H 16 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4844 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. (1.99118) BD ( 1) C 14 - H 17 ( 63.47%) 0.7967* C 14 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 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 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. (1.99950) CR ( 1) N 13 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 21. (1.99946) CR ( 1) C 14 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 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1956 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1956 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.43( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.68( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.54( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0201 0.0294 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 -0.0201 0.0294 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 0.0294 0.0294 -0.0201 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1956 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1956 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.43( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.68( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.54( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0201 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 -0.0201 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 0.0201 -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 0.1956 -0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1956 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.43( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.68( 93.78%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.54( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0201 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 -0.0201 -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 0.0201 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. (0.00070) RY*( 1) N 13 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 89. (0.00070) RY*( 2) N 13 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 90. (0.00062) RY*( 3) N 13 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 91. (0.00058) RY*( 4) N 13 s( 0.00%)p 1.00( 5.70%)d16.55( 94.30%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 92. (0.00058) RY*( 5) N 13 s( 0.00%)p 1.00( 5.70%)d16.55( 94.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2379 0.9711 0.0000 0.0000 0.0000 0.0000 93. (0.00058) RY*( 6) N 13 s( 0.00%)p 1.00( 5.70%)d16.55( 94.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2379 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 0.0000 94. (0.00022) RY*( 7) N 13 s( 0.00%)p 1.00( 94.34%)d 0.06( 5.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.2378 0.0000 0.0000 0.0000 0.0000 95. (0.00022) RY*( 8) N 13 s( 0.00%)p 1.00( 94.34%)d 0.06( 5.66%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2378 0.0000 0.0000 96. (0.00022) RY*( 9) N 13 s( 0.00%)p 1.00( 94.34%)d 0.06( 5.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.0000 0.0000 0.0000 0.2378 0.0000 0.0000 0.0000 97. (0.00000) RY*(10) N 13 s(100.00%) 98. (0.00304) RY*( 1) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1956 0.0030 99. (0.00304) RY*( 2) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1956 100. (0.00145) RY*( 3) C 14 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 101. (0.00027) RY*( 4) C 14 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 102. (0.00001) RY*( 5) C 14 s( 1.86%)p 2.34( 4.35%)d50.43( 93.79%) 103. (0.00001) RY*( 6) C 14 s( 1.85%)p 2.36( 4.37%)d50.68( 93.78%) 104. (0.00001) RY*( 7) C 14 s( 1.93%)p 2.23( 4.30%)d48.54( 93.77%) 105. (0.00001) RY*( 8) C 14 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 106. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 107. (0.00000) RY*(10) C 14 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 108. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0201 109. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 112. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0201 -0.0294 -0.0294 113. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 116. (0.00050) RY*( 1) H 17 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0201 -0.0294 117. (0.00006) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.26%)p99.99( 99.74%) 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 0.5152 -0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 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 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 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 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 123. (0.01803) BD*( 1) C 1 - N 13 ( 66.35%) 0.8146* 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 13 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 -0.0246 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 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00459) 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 -0.0246 -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 13 ( 66.35%) 0.8146* 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 13 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 0.0246 -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 0.0246 -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 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 131. (0.01803) BD*( 1) C 9 - N 13 ( 66.35%) 0.8146* 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 13 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. (0.01803) BD*( 1) N 13 - C 14 ( 33.65%) 0.5801* N 13 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 ( 66.35%) -0.8146* C 14 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 133. (0.00459) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 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 0.0246 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 14 - H 16 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4844 -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. (0.00459) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 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 0.0246 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 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 /132. BD*( 1) N 13 - C 14 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 13 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 13 2.62 0.77 0.040 4. BD ( 1) C 1 - N 13 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 13 / 66. RY*( 1) C 9 0.94 1.60 0.035 4. BD ( 1) C 1 - N 13 / 98. RY*( 1) C 14 0.98 1.60 0.035 4. BD ( 1) C 1 - N 13 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 13 /127. BD*( 1) C 5 - N 13 0.66 0.97 0.023 4. BD ( 1) C 1 - N 13 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 13 /131. BD*( 1) C 9 - N 13 0.66 0.97 0.023 4. BD ( 1) C 1 - N 13 /132. BD*( 1) N 13 - C 14 0.66 0.97 0.023 4. BD ( 1) C 1 - N 13 /134. BD*( 1) C 14 - H 16 1.08 1.18 0.032 5. BD ( 1) C 5 - H 6 /132. BD*( 1) N 13 - C 14 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 13 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 13 2.62 0.77 0.040 8. BD ( 1) C 5 - N 13 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 13 / 66. RY*( 1) C 9 0.98 1.60 0.035 8. BD ( 1) C 5 - N 13 / 98. RY*( 1) C 14 0.94 1.60 0.035 8. BD ( 1) C 5 - N 13 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 8. BD ( 1) C 5 - N 13 /123. BD*( 1) C 1 - N 13 0.66 0.97 0.023 8. BD ( 1) C 5 - N 13 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 8. BD ( 1) C 5 - N 13 /131. BD*( 1) C 9 - N 13 0.66 0.97 0.023 8. BD ( 1) C 5 - N 13 /132. BD*( 1) N 13 - C 14 0.66 0.97 0.023 8. BD ( 1) C 5 - N 13 /135. BD*( 1) C 14 - H 17 1.08 1.18 0.032 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 13 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 13 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /132. BD*( 1) N 13 - C 14 2.62 0.77 0.040 12. BD ( 1) C 9 - N 13 / 22. RY*( 1) C 1 0.94 1.60 0.035 12. BD ( 1) C 9 - N 13 / 44. RY*( 1) C 5 0.98 1.60 0.035 12. BD ( 1) C 9 - N 13 / 99. RY*( 2) C 14 1.28 1.60 0.040 12. BD ( 1) C 9 - N 13 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 12. BD ( 1) C 9 - N 13 /123. BD*( 1) C 1 - N 13 0.66 0.97 0.023 12. BD ( 1) C 9 - N 13 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 12. BD ( 1) C 9 - N 13 /127. BD*( 1) C 5 - N 13 0.66 0.97 0.023 12. BD ( 1) C 9 - N 13 /132. BD*( 1) N 13 - C 14 0.66 0.97 0.023 12. BD ( 1) C 9 - N 13 /133. BD*( 1) C 14 - H 15 1.08 1.18 0.032 13. BD ( 1) N 13 - C 14 / 22. RY*( 1) C 1 0.98 1.60 0.035 13. BD ( 1) N 13 - C 14 / 44. RY*( 1) C 5 0.94 1.60 0.035 13. BD ( 1) N 13 - C 14 / 67. RY*( 2) C 9 1.28 1.60 0.040 13. BD ( 1) N 13 - C 14 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 13. BD ( 1) N 13 - C 14 /123. BD*( 1) C 1 - N 13 0.66 0.97 0.023 13. BD ( 1) N 13 - C 14 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 13. BD ( 1) N 13 - C 14 /127. BD*( 1) C 5 - N 13 0.66 0.97 0.023 13. BD ( 1) N 13 - C 14 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 13. BD ( 1) N 13 - C 14 /131. BD*( 1) C 9 - N 13 0.66 0.97 0.023 14. BD ( 1) C 14 - H 15 /131. BD*( 1) C 9 - N 13 2.62 0.77 0.040 15. BD ( 1) C 14 - H 16 /123. BD*( 1) C 1 - N 13 2.62 0.77 0.040 16. BD ( 1) C 14 - H 17 /127. BD*( 1) C 5 - N 13 2.62 0.77 0.040 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) N 13 / 24. RY*( 3) C 1 0.77 15.39 0.097 20. CR ( 1) N 13 / 46. RY*( 3) C 5 0.77 15.39 0.097 20. CR ( 1) N 13 / 68. RY*( 3) C 9 0.77 15.39 0.097 20. CR ( 1) N 13 /100. RY*( 3) C 14 0.77 15.39 0.097 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.53 10.76 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.53 10.76 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71141 132(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 127(v) 4. BD ( 1) C 1 - N 13 1.98452 -0.90687 45(v),125(v),129(v),134(v) 98(v),66(v),127(g),131(g) 132(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71141 132(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71141 131(v) 8. BD ( 1) C 5 - N 13 1.98452 -0.90687 23(v),122(v),128(v),135(v) 66(v),98(v),123(g),131(g) 132(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71141 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71141 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71141 132(v) 12. BD ( 1) C 9 - N 13 1.98452 -0.90687 99(v),121(v),126(v),133(v) 44(v),22(v),123(g),127(g) 132(g) 13. BD ( 1) N 13 - C 14 1.98452 -0.90687 67(v),120(v),124(v),130(v) 22(v),44(v),123(g),127(g) 131(g) 14. BD ( 1) C 14 - H 15 1.99118 -0.71141 131(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71141 123(v) 16. BD ( 1) C 14 - H 17 1.99118 -0.71141 127(v) 17. CR ( 1) C 1 1.99946 -10.29153 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29153 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29153 76(v),80(v),84(v) 20. CR ( 1) N 13 1.99950 -14.47989 24(v),46(v),68(v),100(v) 21. CR ( 1) C 14 1.99946 -10.29153 108(v),112(v),116(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 0.91433 25. RY*( 4) C 1 0.00027 0.83221 26. RY*( 5) C 1 0.00001 2.16125 27. RY*( 6) C 1 0.00001 2.16116 28. RY*( 7) C 1 0.00001 2.15988 29. RY*( 8) C 1 0.00001 1.83150 30. RY*( 9) C 1 0.00001 1.83148 31. RY*( 10) C 1 0.00000 3.88490 32. RY*( 1) H 2 0.00050 0.46984 33. RY*( 2) H 2 0.00006 2.17029 34. RY*( 3) H 2 0.00005 2.15981 35. RY*( 4) H 2 0.00000 2.77211 36. RY*( 1) H 3 0.00050 0.46984 37. RY*( 2) H 3 0.00006 2.17029 38. RY*( 3) H 3 0.00005 2.15981 39. RY*( 4) H 3 0.00000 2.77211 40. RY*( 1) H 4 0.00050 0.46984 41. RY*( 2) H 4 0.00006 2.17029 42. RY*( 3) H 4 0.00005 2.15981 43. RY*( 4) H 4 0.00000 2.77211 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 0.91433 47. RY*( 4) C 5 0.00027 0.83221 48. RY*( 5) C 5 0.00001 2.16125 49. RY*( 6) C 5 0.00001 2.16116 50. RY*( 7) C 5 0.00001 2.15988 51. RY*( 8) C 5 0.00001 1.83150 52. RY*( 9) C 5 0.00001 1.83148 53. RY*( 10) C 5 0.00000 3.88490 54. RY*( 1) H 6 0.00050 0.46984 55. RY*( 2) H 6 0.00006 2.17029 56. RY*( 3) H 6 0.00005 2.15981 57. RY*( 4) H 6 0.00000 2.77211 58. RY*( 1) H 7 0.00050 0.46984 59. RY*( 2) H 7 0.00006 2.17029 60. RY*( 3) H 7 0.00005 2.15981 61. RY*( 4) H 7 0.00000 2.77211 62. RY*( 1) H 8 0.00050 0.46984 63. RY*( 2) H 8 0.00006 2.17029 64. RY*( 3) H 8 0.00005 2.15981 65. RY*( 4) H 8 0.00000 2.77211 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 0.91433 69. RY*( 4) C 9 0.00027 0.83221 70. RY*( 5) C 9 0.00001 2.16125 71. RY*( 6) C 9 0.00001 2.16116 72. RY*( 7) C 9 0.00001 2.15988 73. RY*( 8) C 9 0.00001 1.83150 74. RY*( 9) C 9 0.00001 1.83148 75. RY*( 10) C 9 0.00000 3.88490 76. RY*( 1) H 10 0.00050 0.46984 77. RY*( 2) H 10 0.00006 2.17029 78. RY*( 3) H 10 0.00005 2.15981 79. RY*( 4) H 10 0.00000 2.77211 80. RY*( 1) H 11 0.00050 0.46984 81. RY*( 2) H 11 0.00006 2.17029 82. RY*( 3) H 11 0.00005 2.15981 83. RY*( 4) H 11 0.00000 2.77211 84. RY*( 1) H 12 0.00050 0.46984 85. RY*( 2) H 12 0.00006 2.17029 86. RY*( 3) H 12 0.00005 2.15981 87. RY*( 4) H 12 0.00000 2.77211 88. RY*( 1) N 13 0.00070 1.71275 89. RY*( 2) N 13 0.00070 1.71275 90. RY*( 3) N 13 0.00062 1.57222 91. RY*( 4) N 13 0.00058 2.12469 92. RY*( 5) N 13 0.00058 2.12469 93. RY*( 6) N 13 0.00058 2.12469 94. RY*( 7) N 13 0.00022 0.78945 95. RY*( 8) N 13 0.00022 0.78945 96. RY*( 9) N 13 0.00022 0.78945 97. RY*( 10) N 13 0.00000 3.84427 98. RY*( 1) C 14 0.00304 0.69103 99. RY*( 2) C 14 0.00304 0.69103 100. RY*( 3) C 14 0.00145 0.91433 101. RY*( 4) C 14 0.00027 0.83221 102. RY*( 5) C 14 0.00001 2.16125 103. RY*( 6) C 14 0.00001 2.16116 104. RY*( 7) C 14 0.00001 2.15988 105. RY*( 8) C 14 0.00001 1.83150 106. RY*( 9) C 14 0.00001 1.83148 107. RY*( 10) C 14 0.00000 3.88490 108. RY*( 1) H 15 0.00050 0.46984 109. RY*( 2) H 15 0.00006 2.17029 110. RY*( 3) H 15 0.00005 2.15981 111. RY*( 4) H 15 0.00000 2.77211 112. RY*( 1) H 16 0.00050 0.46984 113. RY*( 2) H 16 0.00006 2.17029 114. RY*( 3) H 16 0.00005 2.15981 115. RY*( 4) H 16 0.00000 2.77211 116. RY*( 1) H 17 0.00050 0.46984 117. RY*( 2) H 17 0.00006 2.17029 118. RY*( 3) H 17 0.00005 2.15981 119. RY*( 4) H 17 0.00000 2.77211 120. BD*( 1) C 1 - H 2 0.00459 0.27781 121. BD*( 1) C 1 - H 3 0.00459 0.27781 122. BD*( 1) C 1 - H 4 0.00459 0.27781 123. BD*( 1) C 1 - N 13 0.01803 0.06152 124. BD*( 1) C 5 - H 6 0.00459 0.27781 125. BD*( 1) C 5 - H 7 0.00459 0.27781 126. BD*( 1) C 5 - H 8 0.00459 0.27781 127. BD*( 1) C 5 - N 13 0.01803 0.06152 128. BD*( 1) C 9 - H 10 0.00459 0.27781 129. BD*( 1) C 9 - H 11 0.00459 0.27781 130. BD*( 1) C 9 - H 12 0.00459 0.27781 131. BD*( 1) C 9 - N 13 0.01803 0.06152 132. BD*( 1) N 13 - C 14 0.01803 0.06152 133. BD*( 1) C 14 - H 15 0.00459 0.27781 134. BD*( 1) C 14 - H 16 0.00459 0.27781 135. BD*( 1) C 14 - H 17 0.00459 0.27781 ------------------------------- Total Lewis 41.82964 ( 99.5944%) Valence non-Lewis 0.12715 ( 0.3027%) Rydberg non-Lewis 0.04320 ( 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 --- 0.0011 0.0013 0.0014 34.8971 34.8971 34.8971 Low frequencies --- 216.8553 316.1296 316.1296 Diagonal vibrational polarizability: 1.3866120 1.3866120 1.3866120 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 -- 216.8553 316.0544 316.0544 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0279 0.0608 0.0608 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 -0.01 -0.02 0.01 -0.02 0.01 2 1 0.00 -0.20 0.20 0.04 0.11 -0.11 0.02 -0.28 0.28 3 1 0.20 0.00 -0.20 -0.08 -0.01 0.08 0.27 -0.03 -0.27 4 1 -0.20 0.20 0.00 0.12 -0.12 -0.03 -0.25 0.25 0.01 5 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.02 0.02 -0.01 6 1 -0.20 0.00 -0.20 -0.25 0.01 -0.25 -0.13 0.03 -0.12 7 1 0.20 -0.20 0.00 0.27 -0.27 0.03 0.08 -0.08 -0.01 8 1 0.00 0.20 0.20 0.02 0.28 0.28 -0.04 0.11 0.11 9 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.02 0.02 -0.01 10 1 0.00 -0.20 -0.20 -0.02 0.28 0.28 0.04 0.11 0.11 11 1 -0.20 0.00 0.20 0.25 0.01 -0.25 0.12 0.03 -0.12 12 1 0.20 0.20 0.00 -0.27 -0.27 0.03 -0.08 -0.08 -0.01 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.01 -0.02 0.01 15 1 -0.20 -0.20 0.00 -0.13 -0.12 -0.03 0.25 0.25 0.01 16 1 0.00 0.20 -0.20 -0.04 0.11 -0.11 -0.02 -0.28 0.28 17 1 0.20 0.00 0.20 0.08 -0.01 0.08 -0.27 -0.03 -0.27 4 5 6 T1 E E Frequencies -- 316.0544 363.4125 363.4125 Red. masses -- 1.0333 2.3578 2.3578 Frc consts -- 0.0608 0.1835 0.1835 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.00 -0.12 0.12 0.14 -0.07 -0.07 2 1 0.00 0.18 -0.18 0.00 -0.17 0.17 0.30 0.01 0.01 3 1 -0.21 -0.03 0.22 -0.09 -0.26 0.08 0.14 -0.15 -0.15 4 1 0.21 -0.22 0.03 0.09 -0.08 0.26 0.14 -0.15 -0.15 5 6 0.00 -0.02 -0.02 0.00 0.12 0.12 -0.14 0.07 -0.07 6 1 -0.21 -0.03 -0.22 0.09 0.26 0.08 -0.14 0.15 -0.15 7 1 0.21 -0.22 -0.03 -0.09 0.08 0.26 -0.14 0.15 -0.15 8 1 0.00 0.18 0.18 0.00 0.17 0.17 -0.30 -0.01 0.01 9 6 0.00 0.02 0.02 0.00 -0.12 -0.12 -0.14 -0.07 0.07 10 1 0.00 -0.18 -0.18 0.00 -0.17 -0.17 -0.30 0.01 -0.01 11 1 -0.21 0.03 0.21 0.09 -0.26 -0.08 -0.14 -0.15 0.15 12 1 0.21 0.21 0.03 -0.09 -0.08 -0.26 -0.14 -0.15 0.15 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.02 -0.02 0.00 0.12 -0.12 0.14 0.07 0.07 15 1 0.21 0.21 -0.03 0.09 0.08 -0.26 0.14 0.15 0.15 16 1 0.00 -0.18 0.18 0.00 0.17 -0.17 0.30 -0.01 -0.01 17 1 -0.21 0.03 -0.21 -0.09 0.26 -0.08 0.14 0.15 0.15 7 8 9 T2 T2 T2 Frequencies -- 457.6749 457.6749 457.6749 Red. masses -- 2.3733 2.3733 2.3733 Frc consts -- 0.2929 0.2929 0.2929 IR Inten -- 0.2627 0.2627 0.2627 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.09 0.01 0.09 -0.05 0.10 -0.01 -0.12 -0.12 2 1 -0.26 -0.20 -0.01 0.18 -0.07 0.21 0.17 -0.03 -0.03 3 1 -0.21 -0.13 0.06 -0.03 -0.28 -0.01 0.00 -0.19 -0.21 4 1 -0.05 0.03 0.21 0.21 -0.05 0.22 0.00 -0.20 -0.20 5 6 0.08 0.13 0.02 0.13 -0.01 -0.09 0.02 -0.09 0.13 6 1 0.20 0.26 0.00 0.05 -0.20 0.02 0.05 -0.14 0.21 7 1 -0.04 0.04 0.23 0.21 -0.05 -0.13 0.00 -0.20 0.25 8 1 0.13 0.21 0.06 0.26 0.01 -0.20 0.21 0.02 0.04 9 6 -0.09 0.10 0.05 -0.13 0.01 -0.12 0.02 0.12 -0.09 10 1 -0.19 0.21 0.07 -0.21 0.02 -0.20 0.22 0.03 0.03 11 1 -0.21 0.21 0.06 -0.05 -0.15 -0.03 0.00 0.25 -0.20 12 1 0.03 -0.02 0.28 -0.20 0.00 -0.17 0.06 0.21 -0.14 13 7 0.02 -0.03 -0.14 -0.02 0.14 -0.03 -0.15 -0.02 -0.02 14 6 0.12 -0.12 -0.02 -0.08 -0.03 0.12 0.05 0.10 0.10 15 1 0.04 -0.03 0.15 -0.20 0.00 0.26 0.06 0.21 0.19 16 1 0.20 -0.20 -0.01 -0.13 -0.07 0.21 0.27 -0.01 -0.02 17 1 0.20 -0.18 0.00 0.04 -0.23 0.04 0.05 0.20 0.21 10 11 12 A1 T2 T2 Frequencies -- 735.8153 943.0976 943.0976 Red. masses -- 4.0386 2.6880 2.6880 Frc consts -- 1.2883 1.4086 1.4086 IR Inten -- 0.0000 21.4241 21.4241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 0.12 0.14 0.14 0.01 -0.03 0.06 2 1 -0.13 -0.15 -0.15 0.14 0.14 0.16 0.01 0.10 -0.08 3 1 -0.15 -0.13 -0.15 0.07 0.00 0.04 0.23 0.26 0.14 4 1 -0.15 -0.15 -0.13 0.11 0.06 0.04 -0.21 -0.13 -0.25 5 6 0.15 0.15 -0.15 0.02 0.04 -0.10 0.14 0.10 -0.11 6 1 0.15 0.13 -0.15 0.16 0.09 0.00 0.11 0.15 -0.19 7 1 0.15 0.15 -0.13 -0.13 -0.17 0.24 0.08 0.17 -0.11 8 1 0.13 0.15 -0.15 0.22 0.23 -0.12 -0.11 -0.02 0.03 9 6 0.15 -0.15 0.15 0.04 -0.11 0.06 -0.14 0.09 -0.10 10 1 0.13 -0.15 0.15 0.20 -0.11 0.23 0.14 -0.04 0.06 11 1 0.15 -0.13 0.15 -0.11 0.22 -0.14 -0.11 0.16 -0.20 12 1 0.15 -0.15 0.13 0.18 -0.03 0.11 -0.08 0.18 -0.12 13 7 0.00 0.00 0.00 -0.18 -0.09 -0.12 -0.01 -0.18 0.15 14 6 -0.15 0.15 0.15 -0.06 -0.01 -0.02 -0.01 -0.04 0.05 15 1 -0.15 0.15 0.13 -0.06 0.20 0.18 0.22 -0.12 -0.24 16 1 -0.13 0.15 0.15 0.29 -0.21 -0.19 0.02 0.07 -0.10 17 1 -0.15 0.13 0.15 -0.02 0.13 0.17 -0.23 0.27 0.15 13 14 15 T2 T1 T1 Frequencies -- 943.0976 1080.2524 1080.2524 Red. masses -- 2.6880 1.1939 1.1939 Frc consts -- 1.4086 0.8209 0.8209 IR Inten -- 21.4241 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.01 0.04 0.01 -0.04 0.05 -0.04 -0.01 2 1 -0.27 -0.18 -0.17 -0.17 -0.19 -0.06 -0.27 -0.15 -0.24 3 1 0.05 0.15 0.20 -0.13 -0.05 0.06 0.08 0.22 0.24 4 1 0.06 0.20 0.17 0.13 0.19 0.22 -0.08 0.15 0.05 5 6 -0.03 -0.10 0.03 0.05 -0.01 0.04 -0.04 0.04 0.01 6 1 0.15 0.25 -0.16 -0.08 0.05 -0.15 -0.13 -0.22 0.19 7 1 -0.19 -0.05 0.15 0.08 0.24 -0.22 0.13 -0.06 -0.05 8 1 -0.18 -0.08 0.21 -0.27 -0.24 0.15 0.17 0.06 -0.19 9 6 -0.02 0.03 -0.10 -0.05 -0.01 0.04 0.04 0.04 0.01 10 1 -0.18 0.21 -0.08 0.27 -0.24 0.15 -0.17 0.06 -0.19 11 1 -0.19 0.14 -0.04 0.08 0.05 -0.15 0.13 -0.22 0.19 12 1 0.15 -0.17 0.26 -0.08 0.24 -0.22 -0.13 -0.06 -0.05 13 7 0.15 -0.12 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.13 0.14 0.14 -0.04 0.01 -0.04 -0.05 -0.04 -0.01 15 1 -0.10 0.09 0.06 -0.13 0.19 0.22 0.08 0.15 0.05 16 1 -0.09 0.11 0.12 0.17 -0.19 -0.06 0.27 -0.15 -0.24 17 1 -0.09 0.04 0.08 0.13 -0.05 0.06 -0.08 0.22 0.24 16 17 18 T1 E E Frequencies -- 1080.2524 1187.7072 1187.7072 Red. masses -- 1.1939 1.3019 1.3019 Frc consts -- 0.8209 1.0820 1.0820 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.05 -0.07 0.03 0.03 0.00 -0.06 0.06 2 1 0.00 0.11 -0.11 0.25 0.20 0.20 0.00 0.11 -0.11 3 1 0.22 0.23 0.11 0.00 -0.12 -0.19 0.23 0.21 0.11 4 1 -0.22 -0.11 -0.23 0.00 -0.19 -0.12 -0.23 -0.11 -0.21 5 6 0.00 -0.05 -0.05 0.07 -0.03 0.03 0.00 0.06 0.06 6 1 0.22 0.23 -0.11 0.00 0.12 -0.19 -0.23 -0.21 0.11 7 1 -0.22 -0.11 0.23 0.00 0.19 -0.12 0.23 0.11 -0.21 8 1 0.00 0.11 0.11 -0.25 -0.20 0.20 0.00 -0.11 -0.11 9 6 0.00 0.05 0.05 0.07 0.03 -0.03 0.00 -0.06 -0.06 10 1 0.00 -0.11 -0.11 -0.25 0.20 -0.20 0.00 0.11 0.11 11 1 0.22 -0.23 0.11 0.00 -0.12 0.19 -0.23 0.21 -0.11 12 1 -0.22 0.11 -0.23 0.00 -0.19 0.12 0.23 -0.11 0.21 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.05 -0.05 -0.07 -0.03 -0.03 0.00 0.06 -0.06 15 1 -0.22 0.11 0.23 0.00 0.19 0.12 -0.23 0.11 0.21 16 1 0.00 -0.11 0.11 0.25 -0.20 -0.20 0.00 -0.11 0.11 17 1 0.22 -0.23 -0.11 0.00 0.12 0.19 0.23 -0.21 -0.11 19 20 21 T2 T2 T2 Frequencies -- 1305.6469 1305.6469 1305.6469 Red. masses -- 2.0706 2.0706 2.0706 Frc consts -- 2.0797 2.0797 2.0797 IR Inten -- 1.0685 1.0685 1.0685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.07 -0.09 0.04 0.05 -0.04 -0.04 -0.04 2 1 0.01 -0.19 0.22 0.23 0.22 0.19 0.07 0.01 0.03 3 1 -0.28 -0.21 -0.09 0.09 -0.11 -0.27 0.01 0.05 0.00 4 1 0.28 0.06 0.19 0.05 -0.28 -0.13 0.02 0.00 0.06 5 6 -0.02 0.06 -0.05 -0.07 0.05 0.04 -0.06 -0.05 -0.07 6 1 0.02 -0.13 0.18 -0.12 -0.17 0.21 0.26 0.12 0.08 7 1 0.05 -0.17 0.10 0.22 -0.12 -0.08 -0.18 -0.20 0.20 8 1 0.09 0.10 -0.13 0.17 0.01 -0.26 0.14 0.27 0.05 9 6 0.01 0.06 -0.05 -0.08 0.03 0.06 -0.06 -0.07 -0.05 10 1 -0.08 0.09 -0.12 0.19 -0.27 0.02 0.13 0.06 0.26 11 1 -0.01 -0.13 0.17 0.22 -0.07 -0.14 -0.18 0.20 -0.19 12 1 -0.05 -0.16 0.10 -0.12 0.23 -0.18 0.26 0.07 0.13 13 7 0.01 -0.17 0.15 0.18 -0.09 -0.11 0.14 0.12 0.13 14 6 0.00 0.08 -0.07 -0.07 0.02 0.03 -0.07 -0.05 -0.06 15 1 -0.28 0.07 0.20 0.05 0.07 -0.03 0.06 0.27 0.14 16 1 0.00 -0.20 0.20 0.13 -0.06 -0.09 0.21 -0.20 -0.19 17 1 0.28 -0.21 -0.08 0.02 -0.01 0.08 0.08 0.12 0.27 22 23 24 T2 T2 T2 Frequencies -- 1455.8215 1455.8215 1455.8215 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4265 1.4265 1.4265 IR Inten -- 5.9091 5.9091 5.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.05 -0.04 -0.04 -0.02 -0.03 -0.03 2 1 -0.01 0.02 -0.02 0.35 0.17 0.17 0.22 0.10 0.10 3 1 0.02 0.00 0.00 0.17 0.34 0.15 0.10 0.23 0.13 4 1 -0.02 0.00 -0.02 0.17 0.15 0.34 0.10 0.13 0.23 5 6 0.04 0.04 -0.04 0.00 0.00 0.01 -0.02 -0.03 0.03 6 1 -0.17 -0.33 0.15 -0.02 -0.01 0.00 0.10 0.24 -0.13 7 1 -0.17 -0.15 0.33 0.02 0.00 -0.01 0.10 0.13 -0.24 8 1 -0.34 -0.16 0.17 0.00 -0.02 -0.02 0.23 0.10 -0.10 9 6 -0.04 0.04 -0.04 0.00 0.01 0.00 -0.02 0.03 -0.03 10 1 0.34 -0.16 0.17 0.01 -0.03 -0.01 0.23 -0.10 0.10 11 1 0.17 -0.33 0.15 0.03 -0.02 0.01 0.10 -0.24 0.13 12 1 0.17 -0.15 0.33 -0.01 -0.01 0.00 0.10 -0.13 0.24 13 7 0.00 0.03 -0.03 0.00 -0.03 -0.03 -0.04 0.00 0.00 14 6 0.00 0.00 0.01 0.04 -0.04 -0.04 -0.03 0.03 0.03 15 1 0.02 0.00 -0.02 -0.16 0.14 0.33 0.11 -0.14 -0.25 16 1 0.01 0.02 -0.02 -0.34 0.16 0.16 0.24 -0.11 -0.11 17 1 -0.02 0.00 0.00 -0.16 0.33 0.14 0.11 -0.25 -0.14 25 26 27 T1 T1 T1 Frequencies -- 1489.8030 1489.8030 1489.8030 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3647 1.3647 1.3647 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.01 -0.02 0.01 0.03 -0.01 -0.02 2 1 0.00 -0.25 0.25 0.07 0.20 -0.14 0.19 0.01 0.15 3 1 -0.07 0.14 0.18 -0.07 -0.13 -0.04 -0.31 -0.06 0.26 4 1 0.07 -0.19 -0.14 -0.16 0.21 0.06 -0.27 0.16 -0.13 5 6 0.00 0.02 0.02 -0.03 0.02 -0.01 0.01 0.01 0.02 6 1 -0.07 0.14 -0.18 0.27 0.13 0.16 -0.16 0.06 -0.21 7 1 0.07 -0.19 0.14 0.31 -0.26 -0.06 -0.07 -0.04 0.13 8 1 0.00 -0.25 -0.25 -0.19 -0.14 0.01 0.07 -0.14 -0.20 9 6 0.00 -0.02 -0.02 0.03 0.02 -0.01 -0.01 0.01 0.02 10 1 0.00 0.25 0.26 0.19 -0.14 0.01 -0.07 -0.13 -0.20 11 1 -0.07 -0.14 0.19 -0.27 0.13 0.16 0.16 0.06 -0.21 12 1 0.07 0.19 -0.14 -0.31 -0.26 -0.06 0.07 -0.04 0.13 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.02 0.02 -0.01 -0.02 0.01 -0.03 -0.01 -0.02 15 1 0.07 0.19 0.14 0.16 0.21 0.06 0.27 0.16 -0.13 16 1 0.00 0.25 -0.26 -0.07 0.20 -0.14 -0.19 0.01 0.14 17 1 -0.07 -0.14 -0.19 0.07 -0.13 -0.04 0.31 -0.06 0.26 28 29 30 E E A1 Frequencies -- 1504.1401 1504.1401 1509.3370 Red. masses -- 1.0342 1.0342 1.1745 Frc consts -- 1.3786 1.3786 1.5765 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 0.01 0.01 0.04 0.04 0.04 2 1 0.00 -0.25 0.25 -0.17 -0.08 -0.08 -0.24 -0.11 -0.11 3 1 -0.06 0.15 0.19 0.26 0.09 -0.18 -0.11 -0.24 -0.11 4 1 0.06 -0.19 -0.15 0.26 -0.18 0.09 -0.11 -0.11 -0.24 5 6 0.00 -0.02 -0.02 0.02 -0.01 0.01 -0.04 -0.04 0.04 6 1 0.06 -0.15 0.19 -0.26 -0.09 -0.18 0.11 0.24 -0.11 7 1 -0.06 0.19 -0.15 -0.26 0.18 0.09 0.11 0.11 -0.24 8 1 0.00 0.25 0.25 0.17 0.08 -0.08 0.24 0.11 -0.11 9 6 0.00 0.02 0.02 0.02 0.01 -0.01 -0.04 0.04 -0.04 10 1 0.00 -0.25 -0.25 0.17 -0.08 0.08 0.24 -0.11 0.11 11 1 0.06 0.15 -0.19 -0.26 0.09 0.18 0.11 -0.24 0.11 12 1 -0.06 -0.19 0.15 -0.26 -0.18 -0.09 0.11 -0.11 0.24 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.02 0.02 -0.02 -0.01 -0.01 0.04 -0.04 -0.04 15 1 0.06 0.19 0.15 0.26 0.18 -0.09 -0.11 0.11 0.24 16 1 0.00 0.25 -0.25 -0.17 0.08 0.08 -0.24 0.11 0.11 17 1 -0.06 -0.15 -0.19 0.26 -0.09 0.18 -0.11 0.24 0.11 31 32 33 T2 T2 T2 Frequencies -- 1534.6117 1534.6117 1534.6117 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4677 1.4677 1.4677 IR Inten -- 53.1769 53.1769 53.1769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 -0.02 0.02 0.01 0.00 0.00 2 1 -0.23 -0.11 -0.11 0.00 0.30 -0.29 0.01 0.01 0.01 3 1 0.31 0.11 -0.20 0.05 -0.20 -0.24 0.00 0.00 0.01 4 1 0.31 -0.20 0.12 -0.06 0.24 0.20 0.00 0.01 0.00 5 6 -0.01 0.02 0.00 0.02 0.00 0.00 -0.01 -0.01 -0.02 6 1 0.18 0.19 0.00 -0.18 -0.06 -0.12 0.19 -0.11 0.29 7 1 0.24 -0.27 0.03 -0.18 0.12 0.06 0.10 0.11 -0.22 8 1 -0.15 -0.23 -0.09 0.14 0.07 -0.07 -0.10 0.20 0.29 9 6 -0.01 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.02 -0.01 10 1 -0.15 -0.09 -0.23 -0.13 0.07 -0.07 -0.10 0.29 0.20 11 1 0.24 0.03 -0.27 0.17 -0.06 -0.12 0.10 -0.22 0.11 12 1 0.18 0.00 0.19 0.17 0.12 0.06 0.19 0.29 -0.11 13 7 -0.04 0.02 0.02 0.00 -0.04 0.04 -0.03 -0.03 -0.03 14 6 0.00 -0.01 -0.01 0.00 -0.02 0.02 -0.02 -0.01 -0.01 15 1 0.11 0.07 -0.04 0.05 0.24 0.20 0.29 0.19 -0.10 16 1 -0.08 0.04 0.03 0.00 0.29 -0.30 -0.22 0.10 0.10 17 1 0.11 -0.05 0.07 -0.06 -0.20 -0.24 0.29 -0.11 0.19 34 35 36 T2 T2 T2 Frequencies -- 3088.2839 3088.2839 3088.2839 Red. masses -- 1.0301 1.0301 1.0301 Frc consts -- 5.7882 5.7882 5.7882 IR Inten -- 1.0701 1.0701 1.0701 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 0.14 0.14 -0.19 0.18 0.18 0.18 -0.17 -0.17 3 1 0.14 -0.15 0.14 0.18 -0.19 0.18 -0.16 0.17 -0.16 4 1 0.14 0.14 -0.14 0.18 0.18 -0.20 -0.16 -0.16 0.17 5 6 -0.02 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 6 1 0.19 -0.20 -0.19 -0.14 0.15 0.14 -0.16 0.17 0.16 7 1 0.18 0.18 0.20 -0.14 -0.14 -0.15 -0.16 -0.16 -0.17 8 1 -0.19 0.18 -0.18 0.15 -0.14 0.14 0.17 -0.16 0.16 9 6 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 10 1 0.19 0.18 -0.18 -0.14 -0.13 0.13 0.18 0.17 -0.17 11 1 -0.19 -0.20 -0.19 0.13 0.14 0.13 -0.16 -0.17 -0.16 12 1 -0.18 0.18 0.19 0.14 -0.14 -0.15 -0.16 0.16 0.17 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.01 -0.01 15 1 -0.14 0.14 -0.14 -0.19 0.19 -0.20 -0.16 0.16 -0.17 16 1 0.15 0.14 0.14 0.20 0.19 0.19 0.17 0.16 0.16 17 1 -0.14 -0.15 0.14 -0.19 -0.20 0.19 -0.16 -0.17 0.16 37 38 39 A1 T1 T1 Frequencies -- 3095.4612 3190.2270 3190.2270 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8273 6.6486 6.6486 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 -0.05 0.03 0.02 2 1 0.17 -0.16 -0.16 0.00 0.00 -0.01 0.29 -0.28 -0.28 3 1 -0.16 0.17 -0.16 0.20 -0.21 0.19 0.16 -0.17 0.17 4 1 -0.16 -0.16 0.17 -0.20 -0.19 0.21 0.11 0.12 -0.12 5 6 -0.01 -0.01 0.01 0.00 0.03 0.03 0.01 -0.03 -0.02 6 1 0.16 -0.17 -0.16 0.20 -0.21 -0.20 -0.16 0.17 0.16 7 1 0.16 0.16 0.17 -0.20 -0.19 -0.21 0.12 0.12 0.12 8 1 -0.17 0.16 -0.16 0.01 0.00 0.01 -0.04 0.04 -0.04 9 6 -0.01 0.01 -0.01 0.00 -0.03 -0.03 -0.01 -0.03 -0.02 10 1 -0.17 -0.16 0.16 -0.01 -0.01 0.00 0.04 0.04 -0.04 11 1 0.16 0.17 0.16 0.20 0.21 0.19 0.16 0.17 0.16 12 1 0.16 -0.16 -0.17 -0.21 0.20 0.21 -0.12 0.12 0.13 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.01 -0.01 0.00 -0.03 0.03 0.05 0.03 0.02 15 1 -0.16 0.16 -0.17 -0.21 0.20 -0.21 -0.11 0.13 -0.13 16 1 0.17 0.16 0.16 0.00 -0.01 0.00 -0.29 -0.28 -0.28 17 1 -0.16 -0.17 0.16 0.20 0.21 -0.20 -0.16 -0.17 0.17 40 41 42 T1 E E Frequencies -- 3190.2270 3191.0618 3191.0618 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6486 6.6595 6.6595 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 0.00 0.03 -0.03 0.04 -0.02 -0.02 2 1 -0.04 0.04 0.04 0.00 0.01 0.00 -0.24 0.23 0.23 3 1 0.13 -0.13 0.12 0.20 -0.21 0.20 -0.11 0.12 -0.12 4 1 -0.17 -0.16 0.17 -0.20 -0.20 0.21 -0.11 -0.12 0.12 5 6 0.05 -0.02 0.03 0.00 -0.03 -0.03 -0.04 0.02 -0.02 6 1 -0.11 0.12 0.12 -0.20 0.21 0.20 0.11 -0.12 -0.12 7 1 -0.16 -0.17 -0.17 0.20 0.20 0.21 0.11 0.12 0.12 8 1 -0.29 0.28 -0.28 0.00 -0.01 0.00 0.24 -0.23 0.23 9 6 -0.05 -0.02 0.03 0.00 0.03 0.03 -0.04 -0.02 0.02 10 1 0.29 0.28 -0.28 0.00 0.01 0.00 0.24 0.23 -0.23 11 1 0.12 0.13 0.13 -0.20 -0.21 -0.20 0.11 0.12 0.12 12 1 0.15 -0.16 -0.16 0.20 -0.20 -0.21 0.11 -0.12 -0.12 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.02 -0.03 0.00 -0.03 0.03 0.04 0.02 0.02 15 1 0.16 -0.15 0.16 -0.20 0.20 -0.21 -0.11 0.12 -0.12 16 1 0.04 0.04 0.04 0.00 -0.01 0.00 -0.24 -0.23 -0.23 17 1 -0.12 -0.12 0.11 0.20 0.21 -0.20 -0.11 -0.12 0.12 43 44 45 T2 T2 T2 Frequencies -- 3195.1961 3195.1961 3195.1961 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6693 6.6693 6.6693 IR Inten -- 0.7816 0.7816 0.7816 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.01 -0.02 0.03 -0.01 -0.02 -0.03 0.05 2 1 -0.24 0.23 0.23 0.13 -0.13 -0.13 0.10 -0.11 -0.09 3 1 -0.16 0.17 -0.16 0.15 -0.16 0.16 -0.18 0.18 -0.17 4 1 -0.07 -0.08 0.08 -0.04 -0.04 0.04 0.27 0.27 -0.28 5 6 0.04 -0.02 0.02 -0.01 0.04 0.03 0.02 0.01 0.03 6 1 -0.13 0.15 0.14 0.24 -0.25 -0.24 0.05 -0.05 -0.04 7 1 -0.11 -0.12 -0.12 -0.21 -0.20 -0.21 -0.15 -0.15 -0.16 8 1 -0.27 0.25 -0.25 0.04 -0.04 0.05 -0.12 0.12 -0.12 9 6 0.03 0.02 -0.02 0.02 0.05 0.03 -0.03 0.00 0.03 10 1 -0.21 -0.20 0.20 -0.09 -0.08 0.10 0.19 0.19 -0.18 11 1 -0.09 -0.10 -0.10 -0.27 -0.28 -0.27 -0.02 -0.01 -0.01 12 1 -0.11 0.12 0.12 0.18 -0.18 -0.19 0.18 -0.19 -0.20 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 0.01 0.03 0.03 0.03 0.00 0.01 -0.03 0.04 15 1 -0.15 0.16 -0.16 0.02 -0.01 0.01 -0.24 0.23 -0.25 16 1 -0.23 -0.22 -0.22 -0.18 -0.17 -0.18 -0.04 -0.04 -0.03 17 1 -0.07 -0.07 0.08 -0.18 -0.19 0.18 0.21 0.21 -0.20 ------------------- - 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 7 and mass 14.00307 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.87133 390.87133 390.87133 X -0.10559 0.99441 0.00000 Y 0.99441 0.10559 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22159 0.22159 0.22159 Rotational constants (GHZ): 4.61723 4.61723 4.61723 Zero-point vibrational energy 431972.2 (Joules/Mol) 103.24384 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 312.01 454.73 454.73 454.73 522.87 (Kelvin) 522.87 658.49 658.49 658.49 1058.67 1356.91 1356.91 1356.91 1554.24 1554.24 1554.24 1708.84 1708.84 1878.53 1878.53 1878.53 2094.60 2094.60 2094.60 2143.49 2143.49 2143.49 2164.12 2164.12 2171.60 2207.96 2207.96 2207.96 4443.35 4443.35 4443.35 4453.67 4590.02 4590.02 4590.02 4591.22 4591.22 4597.17 4597.17 4597.17 Zero-point correction= 0.164530 (Hartree/Particle) Thermal correction to Energy= 0.171009 Thermal correction to Enthalpy= 0.171954 Thermal correction to Gibbs Free Energy= 0.138161 Sum of electronic and zero-point Energies= -214.016797 Sum of electronic and thermal Energies= -214.010317 Sum of electronic and thermal Enthalpies= -214.009373 Sum of electronic and thermal Free Energies= -214.043166 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.310 24.596 71.123 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.533 18.634 11.643 Vibration 1 0.646 1.815 1.985 Vibration 2 0.703 1.643 1.330 Vibration 3 0.703 1.643 1.330 Vibration 4 0.703 1.643 1.330 Vibration 5 0.737 1.548 1.107 Vibration 6 0.737 1.548 1.107 Vibration 7 0.816 1.344 0.773 Vibration 8 0.816 1.344 0.773 Vibration 9 0.816 1.344 0.773 Q Log10(Q) Ln(Q) Total Bot 0.282258D-63 -63.549353 -146.327794 Total V=0 0.134530D+13 12.128820 27.927641 Vib (Bot) 0.154445D-74 -74.811225 -172.259212 Vib (Bot) 1 0.913341D+00 -0.039367 -0.090646 Vib (Bot) 2 0.596175D+00 -0.224626 -0.517221 Vib (Bot) 3 0.596175D+00 -0.224626 -0.517221 Vib (Bot) 4 0.596175D+00 -0.224626 -0.517221 Vib (Bot) 5 0.503210D+00 -0.298251 -0.686747 Vib (Bot) 6 0.503210D+00 -0.298251 -0.686747 Vib (Bot) 7 0.372349D+00 -0.429050 -0.987924 Vib (Bot) 8 0.372349D+00 -0.429050 -0.987924 Vib (Bot) 9 0.372349D+00 -0.429050 -0.987924 Vib (V=0) 0.736120D+01 0.866948 1.996222 Vib (V=0) 1 0.154125D+01 0.187872 0.432591 Vib (V=0) 2 0.127809D+01 0.106562 0.245367 Vib (V=0) 3 0.127809D+01 0.106562 0.245367 Vib (V=0) 4 0.127809D+01 0.106562 0.245367 Vib (V=0) 5 0.120938D+01 0.082563 0.190108 Vib (V=0) 6 0.120938D+01 0.082563 0.190108 Vib (V=0) 7 0.112341D+01 0.050539 0.116371 Vib (V=0) 8 0.112341D+01 0.050539 0.116371 Vib (V=0) 9 0.112341D+01 0.050539 0.116371 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728980D+04 3.862716 8.894232 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020533 -0.000020533 -0.000020533 2 1 0.000072851 -0.000007050 -0.000007050 3 1 -0.000007050 0.000072851 -0.000007050 4 1 -0.000007050 -0.000007050 0.000072851 5 6 0.000020533 0.000020533 -0.000020533 6 1 0.000007050 -0.000072851 -0.000007050 7 1 0.000007050 0.000007050 0.000072851 8 1 -0.000072851 0.000007050 -0.000007050 9 6 0.000020533 -0.000020533 0.000020533 10 1 -0.000072851 -0.000007050 0.000007050 11 1 0.000007050 0.000072851 0.000007050 12 1 0.000007050 -0.000007050 -0.000072851 13 7 0.000000000 0.000000000 0.000000000 14 6 -0.000020533 0.000020533 0.000020533 15 1 -0.000007050 0.000007050 -0.000072851 16 1 0.000072851 0.000007050 0.000007050 17 1 -0.000007050 -0.000072851 0.000007050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072851 RMS 0.000037032 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 --- 0.00179 0.00401 0.00401 0.00401 0.01091 Eigenvalues --- 0.01091 0.01729 0.01729 0.01729 0.05314 Eigenvalues --- 0.06415 0.06415 0.06415 0.06915 0.06915 Eigenvalues --- 0.06915 0.07931 0.07931 0.10849 0.10849 Eigenvalues --- 0.10849 0.11251 0.11251 0.11251 0.13278 Eigenvalues --- 0.13278 0.19525 0.19525 0.19525 0.23886 Eigenvalues --- 0.42321 0.42321 0.42321 0.61513 0.66954 Eigenvalues --- 0.66954 0.66954 0.77943 0.77943 0.77943 Eigenvalues --- 0.90665 0.90665 0.90665 0.94140 0.94140 Angle between quadratic step and forces= 39.41 degrees. ClnCor: largest displacement from symmetrization is 5.54D-12 for atom 17. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 7.69D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.64687 -0.00002 0.00000 0.00004 0.00004 1.64691 Y1 1.64687 -0.00002 0.00000 0.00004 0.00004 1.64691 Z1 1.64687 -0.00002 0.00000 0.00004 0.00004 1.64691 X2 0.44051 0.00007 0.00000 0.00065 0.00065 0.44116 Y2 2.82772 -0.00001 0.00000 0.00024 0.00024 2.82796 Z2 2.82772 -0.00001 0.00000 0.00024 0.00024 2.82796 X3 2.82772 -0.00001 0.00000 0.00024 0.00024 2.82796 Y3 0.44051 0.00007 0.00000 0.00065 0.00065 0.44116 Z3 2.82772 -0.00001 0.00000 0.00024 0.00024 2.82796 X4 2.82772 -0.00001 0.00000 0.00024 0.00024 2.82796 Y4 2.82772 -0.00001 0.00000 0.00024 0.00024 2.82796 Z4 0.44051 0.00007 0.00000 0.00065 0.00065 0.44116 X5 -1.64687 0.00002 0.00000 -0.00004 -0.00004 -1.64691 Y5 -1.64687 0.00002 0.00000 -0.00004 -0.00004 -1.64691 Z5 1.64687 -0.00002 0.00000 0.00004 0.00004 1.64691 X6 -2.82772 0.00001 0.00000 -0.00024 -0.00024 -2.82796 Y6 -0.44051 -0.00007 0.00000 -0.00065 -0.00065 -0.44116 Z6 2.82772 -0.00001 0.00000 0.00024 0.00024 2.82796 X7 -2.82772 0.00001 0.00000 -0.00024 -0.00024 -2.82796 Y7 -2.82772 0.00001 0.00000 -0.00024 -0.00024 -2.82796 Z7 0.44051 0.00007 0.00000 0.00065 0.00065 0.44116 X8 -0.44051 -0.00007 0.00000 -0.00065 -0.00065 -0.44116 Y8 -2.82772 0.00001 0.00000 -0.00024 -0.00024 -2.82796 Z8 2.82772 -0.00001 0.00000 0.00024 0.00024 2.82796 X9 -1.64687 0.00002 0.00000 -0.00004 -0.00004 -1.64691 Y9 1.64687 -0.00002 0.00000 0.00004 0.00004 1.64691 Z9 -1.64687 0.00002 0.00000 -0.00004 -0.00004 -1.64691 X10 -0.44051 -0.00007 0.00000 -0.00065 -0.00065 -0.44116 Y10 2.82772 -0.00001 0.00000 0.00024 0.00024 2.82796 Z10 -2.82772 0.00001 0.00000 -0.00024 -0.00024 -2.82796 X11 -2.82772 0.00001 0.00000 -0.00024 -0.00024 -2.82796 Y11 0.44051 0.00007 0.00000 0.00065 0.00065 0.44116 Z11 -2.82772 0.00001 0.00000 -0.00024 -0.00024 -2.82796 X12 -2.82772 0.00001 0.00000 -0.00024 -0.00024 -2.82796 Y12 2.82772 -0.00001 0.00000 0.00024 0.00024 2.82796 Z12 -0.44051 -0.00007 0.00000 -0.00065 -0.00065 -0.44116 X13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X14 1.64687 -0.00002 0.00000 0.00004 0.00004 1.64691 Y14 -1.64687 0.00002 0.00000 -0.00004 -0.00004 -1.64691 Z14 -1.64687 0.00002 0.00000 -0.00004 -0.00004 -1.64691 X15 2.82772 -0.00001 0.00000 0.00024 0.00024 2.82796 Y15 -2.82772 0.00001 0.00000 -0.00024 -0.00024 -2.82796 Z15 -0.44051 -0.00007 0.00000 -0.00065 -0.00065 -0.44116 X16 0.44051 0.00007 0.00000 0.00065 0.00065 0.44116 Y16 -2.82772 0.00001 0.00000 -0.00024 -0.00024 -2.82796 Z16 -2.82772 0.00001 0.00000 -0.00024 -0.00024 -2.82796 X17 2.82772 -0.00001 0.00000 0.00024 0.00024 2.82796 Y17 -0.44051 -0.00007 0.00000 -0.00065 -0.00065 -0.44116 Z17 -2.82772 0.00001 0.00000 -0.00024 -0.00024 -2.82796 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000650 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-2.593995D-07 Optimization completed. -- Stationary point found. 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STARK Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 17 13:06:00 2019.