Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3584. 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 23-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\lj4717\Desktop\redo project\liquid_ion1_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,116=1,140=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0. 0. 0. C 0.87143 0.87143 0.87143 H 1.49634 1.49634 0.23295 H 0.23295 1.49634 1.49634 H 1.49634 0.23295 1.49634 C -0.87143 -0.87143 0.87143 H -1.49634 -0.23295 1.49634 H -1.49634 -1.49634 0.23295 H -0.23295 -1.49634 1.49634 C -0.87143 0.87143 -0.87143 H -0.23295 1.49634 -1.49634 H -1.49634 0.23295 -1.49634 H -1.49634 1.49634 -0.23295 C 0.87143 -0.87143 -0.87143 H 1.49634 -1.49634 -0.23295 H 0.23295 -1.49634 -1.49634 H 1.49634 -0.23295 -1.49634 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.871427 0.871427 0.871427 3 1 0 1.496336 1.496336 0.232946 4 1 0 0.232946 1.496336 1.496336 5 1 0 1.496336 0.232946 1.496336 6 6 0 -0.871427 -0.871427 0.871427 7 1 0 -1.496336 -0.232946 1.496336 8 1 0 -1.496336 -1.496336 0.232946 9 1 0 -0.232946 -1.496336 1.496336 10 6 0 -0.871427 0.871427 -0.871427 11 1 0 -0.232946 1.496336 -1.496336 12 1 0 -1.496336 0.232946 -1.496336 13 1 0 -1.496336 1.496336 -0.232946 14 6 0 0.871427 -0.871427 -0.871427 15 1 0 1.496336 -1.496336 -0.232946 16 1 0 0.232946 -1.496336 -1.496336 17 1 0 1.496336 -0.232946 -1.496336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509356 0.000000 3 H 2.128921 1.090266 0.000000 4 H 2.128921 1.090266 1.786703 0.000000 5 H 2.128921 1.090266 1.786703 1.786703 0.000000 6 C 1.509356 2.464768 3.408850 2.686346 2.686346 7 H 2.128921 2.686346 3.680035 2.445574 3.028719 8 H 2.128921 3.408850 4.232277 3.680035 3.680035 9 H 2.128921 2.686346 3.680035 3.028719 2.445574 10 C 1.509356 2.464768 2.686346 2.686346 3.408850 11 H 2.128921 2.686346 2.445574 3.028719 3.680035 12 H 2.128921 3.408850 3.680035 3.680035 4.232277 13 H 2.128921 2.686346 3.028719 2.445574 3.680035 14 C 1.509356 2.464768 2.686346 3.408850 2.686346 15 H 2.128921 2.686346 3.028719 3.680035 2.445574 16 H 2.128921 3.408850 3.680035 4.232277 3.680035 17 H 2.128921 2.686346 2.445574 3.680035 3.028719 6 7 8 9 10 6 C 0.000000 7 H 1.090266 0.000000 8 H 1.090266 1.786703 0.000000 9 H 1.090266 1.786703 1.786703 0.000000 10 C 2.464768 2.686346 2.686346 3.408850 0.000000 11 H 3.408850 3.680035 3.680035 4.232277 1.090266 12 H 2.686346 3.028719 2.445574 3.680035 1.090266 13 H 2.686346 2.445574 3.028719 3.680035 1.090266 14 C 2.464768 3.408850 2.686346 2.686346 2.464768 15 H 2.686346 3.680035 3.028719 2.445574 3.408850 16 H 2.686346 3.680035 2.445574 3.028719 2.686346 17 H 3.408850 4.232277 3.680035 3.680035 2.686346 11 12 13 14 15 11 H 0.000000 12 H 1.786703 0.000000 13 H 1.786703 1.786703 0.000000 14 C 2.686346 2.686346 3.408850 0.000000 15 H 3.680035 3.680035 4.232277 1.090266 0.000000 16 H 3.028719 2.445574 3.680035 1.090266 1.786703 17 H 2.445574 3.028719 3.680035 1.090266 1.786703 16 17 16 H 0.000000 17 H 1.786703 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.871427 0.871427 0.871427 3 1 0 1.496336 1.496336 0.232946 4 1 0 0.232946 1.496336 1.496336 5 1 0 1.496336 0.232946 1.496336 6 6 0 -0.871427 -0.871427 0.871427 7 1 0 -1.496336 -0.232946 1.496336 8 1 0 -1.496336 -1.496336 0.232946 9 1 0 -0.232946 -1.496336 1.496336 10 6 0 -0.871427 0.871427 -0.871427 11 1 0 -0.232946 1.496336 -1.496336 12 1 0 -1.496336 0.232946 -1.496336 13 1 0 -1.496336 1.496336 -0.232946 14 6 0 0.871427 -0.871427 -0.871427 15 1 0 1.496336 -1.496336 -0.232946 16 1 0 0.232946 -1.496336 -1.496336 17 1 0 1.496336 -0.232946 -1.496336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177313 4.6177313 4.6177313 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 213.0926472618 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181284120 A.U. after 12 cycles NFock= 12 Conv=0.78D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52710525. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.59D-02 3.15D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.91D-04 4.26D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-06 6.38D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.58D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-11 1.09D-06. 4 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.53D-14 4.28D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 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 -- -14.64880 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19650 -0.92555 -0.92555 -0.92555 -0.80743 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62245 -0.62245 Alpha occ. eigenvalues -- -0.58032 -0.58032 -0.58032 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13303 -0.06861 -0.06665 -0.06665 -0.06665 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01166 -0.01166 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29167 0.29167 0.29167 0.29683 Alpha virt. eigenvalues -- 0.29683 0.37134 0.44841 0.44841 0.44841 Alpha virt. eigenvalues -- 0.54823 0.54823 0.54823 0.62478 0.62478 Alpha virt. eigenvalues -- 0.62478 0.67852 0.67852 0.67852 0.67960 Alpha virt. eigenvalues -- 0.72999 0.73113 0.73113 0.73113 0.73820 Alpha virt. eigenvalues -- 0.73820 0.77908 0.77908 0.77908 1.03588 Alpha virt. eigenvalues -- 1.03588 1.27499 1.27499 1.27499 1.30290 Alpha virt. eigenvalues -- 1.30290 1.30290 1.58820 1.61886 1.61886 Alpha virt. eigenvalues -- 1.61886 1.63903 1.63903 1.69280 1.69280 Alpha virt. eigenvalues -- 1.69280 1.82218 1.82218 1.82218 1.83656 Alpha virt. eigenvalues -- 1.86845 1.86845 1.86845 1.90601 1.91305 Alpha virt. eigenvalues -- 1.91305 1.91305 1.92354 1.92354 2.10491 Alpha virt. eigenvalues -- 2.10491 2.10491 2.21816 2.21816 2.21816 Alpha virt. eigenvalues -- 2.40714 2.40714 2.44135 2.44135 2.44135 Alpha virt. eigenvalues -- 2.47225 2.47827 2.47827 2.47827 2.66388 Alpha virt. eigenvalues -- 2.66388 2.66388 2.71253 2.71253 2.75262 Alpha virt. eigenvalues -- 2.75262 2.75262 2.95957 3.03736 3.03736 Alpha virt. eigenvalues -- 3.03736 3.20504 3.20504 3.20504 3.23309 Alpha virt. eigenvalues -- 3.23309 3.23309 3.32435 3.32435 3.96334 Alpha virt. eigenvalues -- 4.31133 4.33174 4.33174 4.33174 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64880 -10.41437 -10.41437 -10.41437 -10.41435 1 1 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 2 2S 0.03465 0.00000 0.00000 0.00000 0.00050 3 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 5 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 6 3S 0.00362 0.00000 0.00000 0.00000 0.00109 7 3PX 0.00000 0.00000 0.00068 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00068 0.00000 9 3PZ 0.00000 0.00068 0.00000 0.00000 0.00000 10 4XX -0.00835 0.00000 0.00000 0.00000 -0.00024 11 4YY -0.00835 0.00000 0.00000 0.00000 -0.00024 12 4ZZ -0.00835 0.00000 0.00000 0.00000 -0.00024 13 4XY 0.00000 -0.00035 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.00035 0.00000 15 4YZ 0.00000 0.00000 -0.00035 0.00000 0.00000 16 2 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 17 2S -0.00003 0.02514 0.02514 0.02514 0.02434 18 2PX -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 19 2PY -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 20 2PZ -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 21 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 22 3PX 0.00004 0.00002 0.00160 0.00002 -0.00018 23 3PY 0.00004 0.00002 0.00002 0.00160 -0.00018 24 3PZ 0.00004 0.00160 0.00002 0.00002 -0.00018 25 4XX 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 26 4YY 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 27 4ZZ 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 28 4XY 0.00010 0.00003 -0.00008 -0.00008 0.00001 29 4XZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 30 4YZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 31 3 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 32 2S -0.00004 0.00196 0.00096 0.00096 0.00107 33 3PX 0.00004 0.00002 -0.00002 0.00009 0.00004 34 3PY 0.00004 0.00002 0.00009 -0.00002 0.00004 35 3PZ 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 36 4 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 37 2S -0.00004 0.00096 0.00196 0.00096 0.00107 38 3PX 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 39 3PY 0.00004 0.00009 0.00002 -0.00002 0.00004 40 3PZ 0.00004 -0.00002 0.00002 0.00009 0.00004 41 5 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 42 2S -0.00004 0.00096 0.00096 0.00196 0.00107 43 3PX 0.00004 0.00009 -0.00002 0.00002 0.00004 44 3PY 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 45 3PZ 0.00004 -0.00002 0.00009 0.00002 0.00004 46 6 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 47 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 48 2PX 0.00016 0.00021 -0.00037 -0.00021 0.00021 49 2PY 0.00016 0.00021 -0.00021 -0.00037 0.00021 50 2PZ -0.00016 -0.00037 0.00021 0.00021 -0.00021 51 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 52 3PX -0.00004 -0.00002 0.00160 0.00002 0.00018 53 3PY -0.00004 -0.00002 0.00002 0.00160 0.00018 54 3PZ 0.00004 0.00160 -0.00002 -0.00002 -0.00018 55 4XX 0.00010 -0.00436 0.00445 0.00436 -0.00457 56 4YY 0.00010 -0.00436 0.00436 0.00445 -0.00457 57 4ZZ 0.00010 -0.00445 0.00436 0.00436 -0.00457 58 4XY 0.00010 0.00003 0.00008 0.00008 0.00001 59 4XZ -0.00010 0.00008 -0.00008 0.00003 -0.00001 60 4YZ -0.00010 0.00008 0.00003 -0.00008 -0.00001 61 7 H 1S -0.00002 -0.00006 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0.35477 132 2S 0.30825 -0.18776 0.34223 0.00000 0.34223 133 3PX -0.26905 0.19964 -0.28612 0.01815 -0.29864 134 3PY -0.31477 0.14959 -0.29130 0.00000 -0.29130 135 3PZ 0.26905 -0.14866 0.29864 0.01815 0.28612 126 127 128 129 130 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 3.23309 3.23309 3.23309 3.32435 3.32435 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.02405 0.00000 0.00000 0.00000 4 2PY 0.02405 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.02405 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 -0.51139 0.00000 0.00000 0.00000 8 3PY -0.51139 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.51139 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.18259 0.03017 11 4YY 0.00000 0.00000 0.00000 0.06516 -0.17321 12 4ZZ 0.00000 0.00000 0.00000 0.11743 0.14304 13 4XY 0.00000 0.00000 -0.27787 0.00000 0.00000 14 4XZ -0.27787 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.27787 0.00000 0.00000 0.00000 16 2 C 1S -0.01843 -0.01843 -0.01843 0.00000 0.00000 17 2S -0.00371 -0.00371 -0.00371 0.00000 0.00000 18 2PX 0.10538 -0.40987 0.10538 -0.33978 0.05615 19 2PY -0.40987 0.10538 0.10538 0.12126 -0.32233 20 2PZ 0.10538 0.10538 -0.40987 0.21852 0.26618 21 3S 0.30692 0.30692 0.30692 0.00000 0.00000 22 3PX 0.00255 -0.33722 0.00255 -0.26738 0.04419 23 3PY -0.33722 0.00255 0.00255 0.09542 -0.25365 24 3PZ 0.00255 0.00255 -0.33722 0.17196 0.20947 25 4XX -0.06851 -0.04308 -0.06851 -0.03941 0.00651 26 4YY -0.04308 -0.06851 -0.06851 0.01407 -0.03739 27 4ZZ -0.06851 -0.06851 -0.04308 0.02535 0.03088 28 4XY -0.14472 -0.14472 0.55093 -0.32961 -0.40151 29 4XZ 0.55093 -0.14472 -0.14472 -0.18291 0.48620 30 4YZ -0.14472 0.55093 -0.14472 0.51252 -0.08470 31 3 H 1S 0.22521 0.22521 -0.36238 0.24794 0.30202 32 2S 0.14619 0.14619 -0.22204 0.21304 0.25950 33 3PX -0.20939 -0.22312 0.27539 -0.19790 -0.25177 34 3PY -0.22312 -0.20939 0.27539 -0.20840 -0.24315 35 3PZ 0.19116 0.19116 -0.26633 0.21921 0.26703 36 4 H 1S 0.22521 -0.36238 0.22521 -0.38552 0.06371 37 2S 0.14619 -0.22204 0.14619 -0.33126 0.05474 38 3PX 0.19116 -0.26633 0.19116 -0.34086 0.05633 39 3PY -0.22312 0.27539 -0.20939 0.31698 -0.04550 40 3PZ -0.20939 0.27539 -0.22312 0.31477 -0.05890 41 5 H 1S -0.36238 0.22521 0.22521 0.13759 -0.36573 42 2S -0.22204 0.14619 0.14619 0.11822 -0.31425 43 3PX 0.27539 -0.22312 -0.20939 -0.10637 0.30205 44 3PY -0.26633 0.19116 0.19116 0.12165 -0.32336 45 3PZ 0.27539 -0.20939 -0.22312 -0.11909 0.29727 46 6 C 1S 0.01843 0.01843 -0.01843 0.00000 0.00000 47 2S 0.00371 0.00371 -0.00371 0.00000 0.00000 48 2PX 0.10538 -0.40987 -0.10538 0.33978 -0.05615 49 2PY -0.40987 0.10538 -0.10538 -0.12126 0.32233 50 2PZ -0.10538 -0.10538 -0.40987 0.21852 0.26618 51 3S -0.30692 -0.30692 0.30692 0.00000 0.00000 52 3PX 0.00255 -0.33722 -0.00255 0.26738 -0.04419 53 3PY -0.33722 0.00255 -0.00255 -0.09542 0.25365 54 3PZ -0.00255 -0.00255 -0.33722 0.17196 0.20947 55 4XX 0.06851 0.04308 -0.06851 -0.03941 0.00651 56 4YY 0.04308 0.06851 -0.06851 0.01407 -0.03739 57 4ZZ 0.06851 0.06851 -0.04308 0.02535 0.03088 58 4XY 0.14472 0.14472 0.55093 -0.32961 -0.40151 59 4XZ 0.55093 -0.14472 0.14472 0.18291 -0.48620 60 4YZ -0.14472 0.55093 0.14472 -0.51252 0.08470 61 7 H 1S 0.36238 -0.22521 0.22521 0.13759 -0.36573 62 2S 0.22204 -0.14619 0.14619 0.11822 -0.31425 63 3PX 0.27539 -0.22312 0.20939 0.10637 -0.30205 64 3PY -0.26633 0.19116 -0.19116 -0.12165 0.32336 65 3PZ -0.27539 0.20939 -0.22312 -0.11909 0.29727 66 8 H 1S -0.22521 -0.22521 -0.36238 0.24794 0.30202 67 2S -0.14619 -0.14619 -0.22204 0.21304 0.25950 68 3PX -0.20939 -0.22312 -0.27539 0.19790 0.25177 69 3PY -0.22312 -0.20939 -0.27539 0.20840 0.24315 70 3PZ -0.19116 -0.19116 -0.26633 0.21921 0.26703 71 9 H 1S -0.22521 0.36238 0.22521 -0.38552 0.06371 72 2S -0.14619 0.22204 0.14619 -0.33126 0.05474 73 3PX 0.19116 -0.26633 -0.19116 0.34086 -0.05633 74 3PY -0.22312 0.27539 0.20939 -0.31698 0.04550 75 3PZ 0.20939 -0.27539 -0.22312 0.31477 -0.05890 76 10 C 1S -0.01843 0.01843 0.01843 0.00000 0.00000 77 2S -0.00371 0.00371 0.00371 0.00000 0.00000 78 2PX -0.10538 -0.40987 0.10538 0.33978 -0.05615 79 2PY -0.40987 -0.10538 -0.10538 0.12126 -0.32233 80 2PZ -0.10538 0.10538 -0.40987 -0.21852 -0.26618 81 3S 0.30692 -0.30692 -0.30692 0.00000 0.00000 82 3PX -0.00255 -0.33722 0.00255 0.26738 -0.04419 83 3PY -0.33722 -0.00255 -0.00255 0.09542 -0.25365 84 3PZ -0.00255 0.00255 -0.33722 -0.17196 -0.20947 85 4XX -0.06851 0.04308 0.06851 -0.03941 0.00651 86 4YY -0.04308 0.06851 0.06851 0.01407 -0.03739 87 4ZZ -0.06851 0.06851 0.04308 0.02535 0.03088 88 4XY 0.14472 -0.14472 0.55093 0.32961 0.40151 89 4XZ 0.55093 0.14472 0.14472 -0.18291 0.48620 90 4YZ 0.14472 0.55093 -0.14472 -0.51252 0.08470 91 11 H 1S 0.22521 0.36238 -0.22521 -0.38552 0.06371 92 2S 0.14619 0.22204 -0.14619 -0.33126 0.05474 93 3PX -0.19116 -0.26633 0.19116 0.34086 -0.05633 94 3PY -0.22312 -0.27539 0.20939 0.31698 -0.04550 95 3PZ 0.20939 0.27539 -0.22312 -0.31477 0.05890 96 12 H 1S -0.36238 -0.22521 -0.22521 0.13759 -0.36573 97 2S -0.22204 -0.14619 -0.14619 0.11822 -0.31425 98 3PX -0.27539 -0.22312 -0.20939 0.10637 -0.30205 99 3PY -0.26633 -0.19116 -0.19116 0.12165 -0.32336 100 3PZ -0.27539 -0.20939 -0.22312 0.11909 -0.29727 101 13 H 1S 0.22521 -0.22521 0.36238 0.24794 0.30202 102 2S 0.14619 -0.14619 0.22204 0.21304 0.25950 103 3PX 0.20939 -0.22312 0.27539 0.19790 0.25177 104 3PY -0.22312 0.20939 -0.27539 -0.20840 -0.24315 105 3PZ -0.19116 0.19116 -0.26633 -0.21921 -0.26703 106 14 C 1S 0.01843 -0.01843 0.01843 0.00000 0.00000 107 2S 0.00371 -0.00371 0.00371 0.00000 0.00000 108 2PX -0.10538 -0.40987 -0.10538 -0.33978 0.05615 109 2PY -0.40987 -0.10538 0.10538 -0.12126 0.32233 110 2PZ 0.10538 -0.10538 -0.40987 -0.21852 -0.26618 111 3S -0.30692 0.30692 -0.30692 0.00000 0.00000 112 3PX -0.00255 -0.33722 -0.00255 -0.26738 0.04419 113 3PY -0.33722 -0.00255 0.00255 -0.09542 0.25365 114 3PZ 0.00255 -0.00255 -0.33722 -0.17196 -0.20947 115 4XX 0.06851 -0.04308 0.06851 -0.03941 0.00651 116 4YY 0.04308 -0.06851 0.06851 0.01407 -0.03739 117 4ZZ 0.06851 -0.06851 0.04308 0.02535 0.03088 118 4XY -0.14472 0.14472 0.55093 0.32961 0.40151 119 4XZ 0.55093 0.14472 -0.14472 0.18291 -0.48620 120 4YZ 0.14472 0.55093 0.14472 0.51252 -0.08470 121 15 H 1S -0.22521 0.22521 0.36238 0.24794 0.30202 122 2S -0.14619 0.14619 0.22204 0.21304 0.25950 123 3PX 0.20939 -0.22312 -0.27539 -0.19790 -0.25177 124 3PY -0.22312 0.20939 0.27539 0.20840 0.24315 125 3PZ 0.19116 -0.19116 -0.26633 -0.21921 -0.26703 126 16 H 1S -0.22521 -0.36238 -0.22521 -0.38552 0.06371 127 2S -0.14619 -0.22204 -0.14619 -0.33126 0.05474 128 3PX -0.19116 -0.26633 -0.19116 -0.34086 0.05633 129 3PY -0.22312 -0.27539 -0.20939 -0.31698 0.04550 130 3PZ -0.20939 -0.27539 -0.22312 -0.31477 0.05890 131 17 H 1S 0.36238 0.22521 -0.22521 0.13759 -0.36573 132 2S 0.22204 0.14619 -0.14619 0.11822 -0.31425 133 3PX -0.27539 -0.22312 0.20939 -0.10637 0.30205 134 3PY -0.26633 -0.19116 0.19116 -0.12165 0.32336 135 3PZ 0.27539 0.20939 -0.22312 0.11909 -0.29727 131 132 133 134 135 (A1)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 3.96334 4.31133 4.33174 4.33174 4.33174 1 1 N 1S -0.52078 -0.23077 0.00000 0.00000 0.00000 2 2S 0.33883 0.44260 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.01446 4 2PY 0.00000 0.00000 0.00000 -0.01446 0.00000 5 2PZ 0.00000 0.00000 -0.01446 0.00000 0.00000 6 3S 5.35168 2.48647 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.12503 8 3PY 0.00000 0.00000 0.00000 0.12503 0.00000 9 3PZ 0.00000 0.00000 0.12503 0.00000 0.00000 10 4XX -1.58665 -0.86778 0.00000 0.00000 0.00000 11 4YY -1.58665 -0.86778 0.00000 0.00000 0.00000 12 4ZZ -1.58665 -0.86778 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.20342 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.20342 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.20342 16 2 C 1S -0.09710 0.20465 -0.25707 -0.25707 -0.25707 17 2S 0.66384 -1.34379 1.26370 1.26370 1.26370 18 2PX -0.02252 0.02101 -0.02657 -0.02657 0.03761 19 2PY -0.02252 0.02101 -0.02657 0.03761 -0.02657 20 2PZ -0.02252 0.02101 0.03761 -0.02657 -0.02657 21 3S -0.80021 -1.16610 1.33801 1.33801 1.33801 22 3PX 0.20957 0.05598 0.00742 0.00742 -0.34692 23 3PY 0.20957 0.05598 0.00742 -0.34692 0.00742 24 3PZ 0.20957 0.05598 -0.34692 0.00742 0.00742 25 4XX -0.41096 0.92683 -1.04825 -1.04825 -1.01659 26 4YY -0.41096 0.92683 -1.04825 -1.01659 -1.04825 27 4ZZ -0.41096 0.92683 -1.01659 -1.04825 -1.04825 28 4XY 0.12992 0.01679 -0.02704 0.08013 0.08013 29 4XZ 0.12992 0.01679 0.08013 -0.02704 0.08013 30 4YZ 0.12992 0.01679 0.08013 0.08013 -0.02704 31 3 H 1S 0.15521 -0.09956 0.10729 0.11228 0.11228 32 2S 0.02943 0.18066 -0.31376 -0.12277 -0.12277 33 3PX -0.04837 0.08227 -0.10842 -0.10398 -0.05146 34 3PY -0.04837 0.08227 -0.10842 -0.05146 -0.10398 35 3PZ 0.08153 -0.07201 0.14679 0.11070 0.11070 36 4 H 1S 0.15521 -0.09956 0.11228 0.11228 0.10729 37 2S 0.02943 0.18066 -0.12277 -0.12277 -0.31376 38 3PX 0.08153 -0.07201 0.11070 0.11070 0.14679 39 3PY -0.04837 0.08227 -0.10398 -0.05146 -0.10842 40 3PZ -0.04837 0.08227 -0.05146 -0.10398 -0.10842 41 5 H 1S 0.15521 -0.09956 0.11228 0.10729 0.11228 42 2S 0.02943 0.18066 -0.12277 -0.31376 -0.12277 43 3PX -0.04837 0.08227 -0.10398 -0.10842 -0.05146 44 3PY 0.08153 -0.07201 0.11070 0.14679 0.11070 45 3PZ -0.04837 0.08227 -0.05146 -0.10842 -0.10398 46 6 C 1S -0.09710 0.20465 -0.25707 0.25707 0.25707 47 2S 0.66384 -1.34379 1.26370 -1.26370 -1.26370 48 2PX 0.02252 -0.02101 0.02657 -0.02657 0.03761 49 2PY 0.02252 -0.02101 0.02657 0.03761 -0.02657 50 2PZ -0.02252 0.02101 0.03761 0.02657 0.02657 51 3S -0.80021 -1.16610 1.33801 -1.33801 -1.33801 52 3PX -0.20957 -0.05598 -0.00742 0.00742 -0.34692 53 3PY -0.20957 -0.05598 -0.00742 -0.34692 0.00742 54 3PZ 0.20957 0.05598 -0.34692 -0.00742 -0.00742 55 4XX -0.41096 0.92683 -1.04825 1.04825 1.01659 56 4YY -0.41096 0.92683 -1.04825 1.01659 1.04825 57 4ZZ -0.41096 0.92683 -1.01659 1.04825 1.04825 58 4XY 0.12992 0.01679 -0.02704 -0.08013 -0.08013 59 4XZ -0.12992 -0.01679 -0.08013 -0.02704 0.08013 60 4YZ -0.12992 -0.01679 -0.08013 0.08013 -0.02704 61 7 H 1S 0.15521 -0.09956 0.11228 -0.10729 -0.11228 62 2S 0.02943 0.18066 -0.12277 0.31376 0.12277 63 3PX 0.04837 -0.08227 0.10398 -0.10842 -0.05146 64 3PY -0.08153 0.07201 -0.11070 0.14679 0.11070 65 3PZ -0.04837 0.08227 -0.05146 0.10842 0.10398 66 8 H 1S 0.15521 -0.09956 0.10729 -0.11228 -0.11228 67 2S 0.02943 0.18066 -0.31376 0.12277 0.12277 68 3PX 0.04837 -0.08227 0.10842 -0.10398 -0.05146 69 3PY 0.04837 -0.08227 0.10842 -0.05146 -0.10398 70 3PZ 0.08153 -0.07201 0.14679 -0.11070 -0.11070 71 9 H 1S 0.15521 -0.09956 0.11228 -0.11228 -0.10729 72 2S 0.02943 0.18066 -0.12277 0.12277 0.31376 73 3PX -0.08153 0.07201 -0.11070 0.11070 0.14679 74 3PY 0.04837 -0.08227 0.10398 -0.05146 -0.10842 75 3PZ -0.04837 0.08227 -0.05146 0.10398 0.10842 76 10 C 1S -0.09710 0.20465 0.25707 -0.25707 0.25707 77 2S 0.66384 -1.34379 -1.26370 1.26370 -1.26370 78 2PX 0.02252 -0.02101 -0.02657 0.02657 0.03761 79 2PY -0.02252 0.02101 0.02657 0.03761 0.02657 80 2PZ 0.02252 -0.02101 0.03761 0.02657 -0.02657 81 3S -0.80021 -1.16610 -1.33801 1.33801 -1.33801 82 3PX -0.20957 -0.05598 0.00742 -0.00742 -0.34692 83 3PY 0.20957 0.05598 -0.00742 -0.34692 -0.00742 84 3PZ -0.20957 -0.05598 -0.34692 -0.00742 0.00742 85 4XX -0.41096 0.92683 1.04825 -1.04825 1.01659 86 4YY -0.41096 0.92683 1.04825 -1.01659 1.04825 87 4ZZ -0.41096 0.92683 1.01659 -1.04825 1.04825 88 4XY -0.12992 -0.01679 -0.02704 -0.08013 0.08013 89 4XZ 0.12992 0.01679 -0.08013 -0.02704 -0.08013 90 4YZ -0.12992 -0.01679 0.08013 -0.08013 -0.02704 91 11 H 1S 0.15521 -0.09956 -0.11228 0.11228 -0.10729 92 2S 0.02943 0.18066 0.12277 -0.12277 0.31376 93 3PX -0.08153 0.07201 0.11070 -0.11070 0.14679 94 3PY -0.04837 0.08227 0.10398 -0.05146 0.10842 95 3PZ 0.04837 -0.08227 -0.05146 0.10398 -0.10842 96 12 H 1S 0.15521 -0.09956 -0.11228 0.10729 -0.11228 97 2S 0.02943 0.18066 0.12277 -0.31376 0.12277 98 3PX 0.04837 -0.08227 -0.10398 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0.00082 0.00107 134 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 135 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 111 112 113 114 115 111 3S 0.29853 112 3PX 0.00000 0.07121 113 3PY 0.00000 0.00000 0.07121 114 3PZ 0.00000 0.00000 0.00000 0.07121 115 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 116 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 117 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.04380 0.01813 0.01813 0.02592 -0.00084 122 2S 0.02314 0.01518 0.01518 0.02132 -0.00048 123 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 124 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 125 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 126 16 H 1S 0.04380 0.02592 0.01813 0.01813 -0.00027 127 2S 0.02314 0.02132 0.01518 0.01518 -0.00003 128 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 129 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 130 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 131 17 H 1S 0.04380 0.01813 0.02592 0.01813 -0.00084 132 2S 0.02314 0.01518 0.02132 0.01518 -0.00048 133 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 134 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 135 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 116 117 118 119 120 116 4YY 0.00056 117 4ZZ 0.00007 0.00056 118 4XY 0.00000 0.00000 0.00150 119 4XZ 0.00000 0.00000 0.00000 0.00150 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 121 15 H 1S -0.00084 -0.00027 0.00141 0.00165 0.00165 122 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 123 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 124 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 125 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 126 16 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00141 127 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 128 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 129 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 130 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 131 17 H 1S -0.00027 -0.00084 0.00165 0.00141 0.00165 132 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 133 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 134 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 135 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 121 122 123 124 125 121 15 H 1S 0.21392 122 2S 0.09196 0.10135 123 3PX 0.00000 0.00000 0.00026 124 3PY 0.00000 0.00000 0.00000 0.00026 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 126 16 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 127 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 128 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 131 17 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 132 2S -0.00527 -0.01262 0.00000 0.00009 0.00008 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 135 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21392 127 2S 0.09196 0.10135 128 3PX 0.00000 0.00000 0.00021 129 3PY 0.00000 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 0.21392 132 2S 0.09196 0.10135 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 N 1S 1.99176 2 2S 0.77961 3 2PX 0.82473 4 2PY 0.82473 5 2PZ 0.82473 6 3S 0.88666 7 3PX 0.41425 8 3PY 0.41425 9 3PZ 0.41425 10 4XX -0.00508 11 4YY -0.00508 12 4ZZ -0.00508 13 4XY 0.01243 14 4XZ 0.01243 15 4YZ 0.01243 16 2 C 1S 1.99207 17 2S 0.69481 18 2PX 0.69693 19 2PY 0.69693 20 2PZ 0.69693 21 3S 0.60783 22 3PX 0.27017 23 3PY 0.27017 24 3PZ 0.27017 25 4XX -0.01202 26 4YY -0.01202 27 4ZZ -0.01202 28 4XY 0.01189 29 4XZ 0.01189 30 4YZ 0.01189 31 3 H 1S 0.52573 32 2S 0.28078 33 3PX 0.00420 34 3PY 0.00420 35 3PZ 0.00345 36 4 H 1S 0.52573 37 2S 0.28078 38 3PX 0.00345 39 3PY 0.00420 40 3PZ 0.00420 41 5 H 1S 0.52573 42 2S 0.28078 43 3PX 0.00420 44 3PY 0.00345 45 3PZ 0.00420 46 6 C 1S 1.99207 47 2S 0.69481 48 2PX 0.69693 49 2PY 0.69693 50 2PZ 0.69693 51 3S 0.60783 52 3PX 0.27017 53 3PY 0.27017 54 3PZ 0.27017 55 4XX -0.01202 56 4YY -0.01202 57 4ZZ -0.01202 58 4XY 0.01189 59 4XZ 0.01189 60 4YZ 0.01189 61 7 H 1S 0.52573 62 2S 0.28078 63 3PX 0.00420 64 3PY 0.00345 65 3PZ 0.00420 66 8 H 1S 0.52573 67 2S 0.28078 68 3PX 0.00420 69 3PY 0.00420 70 3PZ 0.00345 71 9 H 1S 0.52573 72 2S 0.28078 73 3PX 0.00345 74 3PY 0.00420 75 3PZ 0.00420 76 10 C 1S 1.99207 77 2S 0.69481 78 2PX 0.69693 79 2PY 0.69693 80 2PZ 0.69693 81 3S 0.60783 82 3PX 0.27017 83 3PY 0.27017 84 3PZ 0.27017 85 4XX -0.01202 86 4YY -0.01202 87 4ZZ -0.01202 88 4XY 0.01189 89 4XZ 0.01189 90 4YZ 0.01189 91 11 H 1S 0.52573 92 2S 0.28078 93 3PX 0.00345 94 3PY 0.00420 95 3PZ 0.00420 96 12 H 1S 0.52573 97 2S 0.28078 98 3PX 0.00420 99 3PY 0.00345 100 3PZ 0.00420 101 13 H 1S 0.52573 102 2S 0.28078 103 3PX 0.00420 104 3PY 0.00420 105 3PZ 0.00345 106 14 C 1S 1.99207 107 2S 0.69481 108 2PX 0.69693 109 2PY 0.69693 110 2PZ 0.69693 111 3S 0.60783 112 3PX 0.27017 113 3PY 0.27017 114 3PZ 0.27017 115 4XX -0.01202 116 4YY -0.01202 117 4ZZ -0.01202 118 4XY 0.01189 119 4XZ 0.01189 120 4YZ 0.01189 121 15 H 1S 0.52573 122 2S 0.28078 123 3PX 0.00420 124 3PY 0.00420 125 3PZ 0.00345 126 16 H 1S 0.52573 127 2S 0.28078 128 3PX 0.00345 129 3PY 0.00420 130 3PZ 0.00420 131 17 H 1S 0.52573 132 2S 0.28078 133 3PX 0.00420 134 3PY 0.00345 135 3PZ 0.00420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780472 0.240672 -0.028843 -0.028843 -0.028843 0.240672 2 C 0.240672 4.928779 0.390107 0.390107 0.390107 -0.045934 3 H -0.028843 0.390107 0.499912 -0.023032 -0.023032 0.003863 4 H -0.028843 0.390107 -0.023032 0.499912 -0.023032 -0.002992 5 H -0.028843 0.390107 -0.023032 -0.023032 0.499912 -0.002992 6 C 0.240672 -0.045934 0.003863 -0.002992 -0.002992 4.928779 7 H -0.028843 -0.002992 0.000010 0.003157 -0.000389 0.390107 8 H -0.028843 0.003863 -0.000192 0.000010 0.000010 0.390107 9 H -0.028843 -0.002992 0.000010 -0.000389 0.003157 0.390107 10 C 0.240672 -0.045934 -0.002992 -0.002992 0.003863 -0.045934 11 H -0.028843 -0.002992 0.003157 -0.000389 0.000010 0.003863 12 H -0.028843 0.003863 0.000010 0.000010 -0.000192 -0.002992 13 H -0.028843 -0.002992 -0.000389 0.003157 0.000010 -0.002992 14 C 0.240672 -0.045934 -0.002992 0.003863 -0.002992 -0.045934 15 H -0.028843 -0.002992 -0.000389 0.000010 0.003157 -0.002992 16 H -0.028843 0.003863 0.000010 -0.000192 0.000010 -0.002992 17 H -0.028843 -0.002992 0.003157 0.000010 -0.000389 0.003863 7 8 9 10 11 12 1 N -0.028843 -0.028843 -0.028843 0.240672 -0.028843 -0.028843 2 C -0.002992 0.003863 -0.002992 -0.045934 -0.002992 0.003863 3 H 0.000010 -0.000192 0.000010 -0.002992 0.003157 0.000010 4 H 0.003157 0.000010 -0.000389 -0.002992 -0.000389 0.000010 5 H -0.000389 0.000010 0.003157 0.003863 0.000010 -0.000192 6 C 0.390107 0.390107 0.390107 -0.045934 0.003863 -0.002992 7 H 0.499912 -0.023032 -0.023032 -0.002992 0.000010 -0.000389 8 H -0.023032 0.499912 -0.023032 -0.002992 0.000010 0.003157 9 H -0.023032 -0.023032 0.499912 0.003863 -0.000192 0.000010 10 C -0.002992 -0.002992 0.003863 4.928779 0.390107 0.390107 11 H 0.000010 0.000010 -0.000192 0.390107 0.499912 -0.023032 12 H -0.000389 0.003157 0.000010 0.390107 -0.023032 0.499912 13 H 0.003157 -0.000389 0.000010 0.390107 -0.023032 -0.023032 14 C 0.003863 -0.002992 -0.002992 -0.045934 -0.002992 -0.002992 15 H 0.000010 -0.000389 0.003157 0.003863 0.000010 0.000010 16 H 0.000010 0.003157 -0.000389 -0.002992 -0.000389 0.003157 17 H -0.000192 0.000010 0.000010 -0.002992 0.003157 -0.000389 13 14 15 16 17 1 N -0.028843 0.240672 -0.028843 -0.028843 -0.028843 2 C -0.002992 -0.045934 -0.002992 0.003863 -0.002992 3 H -0.000389 -0.002992 -0.000389 0.000010 0.003157 4 H 0.003157 0.003863 0.000010 -0.000192 0.000010 5 H 0.000010 -0.002992 0.003157 0.000010 -0.000389 6 C -0.002992 -0.045934 -0.002992 -0.002992 0.003863 7 H 0.003157 0.003863 0.000010 0.000010 -0.000192 8 H -0.000389 -0.002992 -0.000389 0.003157 0.000010 9 H 0.000010 -0.002992 0.003157 -0.000389 0.000010 10 C 0.390107 -0.045934 0.003863 -0.002992 -0.002992 11 H -0.023032 -0.002992 0.000010 -0.000389 0.003157 12 H -0.023032 -0.002992 0.000010 0.003157 -0.000389 13 H 0.499912 0.003863 -0.000192 0.000010 0.000010 14 C 0.003863 4.928779 0.390107 0.390107 0.390107 15 H -0.000192 0.390107 0.499912 -0.023032 -0.023032 16 H 0.000010 0.390107 -0.023032 0.499912 -0.023032 17 H 0.000010 0.390107 -0.023032 -0.023032 0.499912 Mulliken charges: 1 1 N -0.397042 2 C -0.195609 3 H 0.181623 4 H 0.181623 5 H 0.181623 6 C -0.195609 7 H 0.181623 8 H 0.181623 9 H 0.181623 10 C -0.195609 11 H 0.181623 12 H 0.181623 13 H 0.181623 14 C -0.195609 15 H 0.181623 16 H 0.181623 17 H 0.181623 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397042 2 C 0.349260 6 C 0.349260 10 C 0.349260 14 C 0.349260 APT charges: 1 1 N -0.362811 2 C 0.190873 3 H 0.049943 4 H 0.049943 5 H 0.049943 6 C 0.190873 7 H 0.049943 8 H 0.049943 9 H 0.049943 10 C 0.190873 11 H 0.049943 12 H 0.049943 13 H 0.049943 14 C 0.190873 15 H 0.049943 16 H 0.049943 17 H 0.049943 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.362811 2 C 0.340703 6 C 0.340703 10 C 0.340703 14 C 0.340703 Electronic spatial extent (au): = 447.1042 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= -25.8389 YY= -25.8389 ZZ= -25.8389 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= 0.9829 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0922 YYYY= -181.0922 ZZZZ= -181.0922 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9833 XXZZ= -53.9833 YYZZ= -53.9833 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130926472618D+02 E-N=-9.116449390130D+02 KE= 2.120109114809D+02 Symmetry A KE= 8.621727352115D+01 Symmetry B1 KE= 4.193121265326D+01 Symmetry B2 KE= 4.193121265326D+01 Symmetry B3 KE= 4.193121265326D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648803 21.960527 2 (T2)--O -10.414370 15.884884 3 (T2)--O -10.414370 15.884884 4 (T2)--O -10.414370 15.884884 5 (A1)--O -10.414352 15.880954 6 (A1)--O -1.196502 1.779510 7 (T2)--O -0.925554 1.425124 8 (T2)--O -0.925554 1.425124 9 (T2)--O -0.925554 1.425124 10 (A1)--O -0.807429 1.477357 11 (T2)--O -0.698961 1.209850 12 (T2)--O -0.698961 1.209850 13 (T2)--O -0.698961 1.209850 14 (E)--O -0.622455 1.005144 15 (E)--O -0.622455 1.005144 16 (T1)--O -0.580320 1.123451 17 (T1)--O -0.580320 1.123451 18 (T1)--O -0.580320 1.123451 19 (T2)--O -0.579340 1.322297 20 (T2)--O -0.579340 1.322297 21 (T2)--O -0.579340 1.322297 22 (A1)--V -0.133029 1.097313 23 (A1)--V -0.068609 1.894414 24 (T2)--V -0.066647 1.236655 25 (T2)--V -0.066647 1.236655 26 (T2)--V -0.066647 1.236655 27 (T2)--V -0.026312 1.422654 28 (T2)--V -0.026312 1.422654 29 (T2)--V -0.026312 1.422654 30 (E)--V -0.011657 0.925649 31 (E)--V -0.011657 0.925649 32 (T2)--V -0.004266 1.251469 33 (T2)--V -0.004266 1.251469 34 (T2)--V -0.004266 1.251469 35 (T1)--V 0.038841 1.082533 36 (T1)--V 0.038841 1.082533 37 (T1)--V 0.038841 1.082533 38 (T2)--V 0.291672 1.860904 39 (T2)--V 0.291672 1.860904 40 (T2)--V 0.291672 1.860904 41 (E)--V 0.296825 1.612302 42 (E)--V 0.296825 1.612302 43 (A1)--V 0.371342 2.562387 44 (T2)--V 0.448413 1.799393 45 (T2)--V 0.448413 1.799393 46 (T2)--V 0.448413 1.799393 47 (T2)--V 0.548226 2.690340 48 (T2)--V 0.548226 2.690340 49 (T2)--V 0.548226 2.690340 50 (T1)--V 0.624778 2.185070 51 (T1)--V 0.624778 2.185070 52 (T1)--V 0.624778 2.185070 53 (T1)--V 0.678516 2.038404 54 (T1)--V 0.678516 2.038404 55 (T1)--V 0.678516 2.038404 56 (A1)--V 0.679600 2.465865 57 (A1)--V 0.729989 2.007720 58 (T2)--V 0.731132 2.542674 59 (T2)--V 0.731132 2.542674 60 (T2)--V 0.731132 2.542674 61 (E)--V 0.738197 2.409508 62 (E)--V 0.738197 2.409508 63 (T2)--V 0.779084 2.514788 64 (T2)--V 0.779084 2.514788 65 (T2)--V 0.779084 2.514788 66 (E)--V 1.035885 2.366883 67 (E)--V 1.035885 2.366883 68 (T2)--V 1.274990 2.475911 69 (T2)--V 1.274990 2.475911 70 (T2)--V 1.274990 2.475911 71 (T1)--V 1.302899 2.559974 72 (T1)--V 1.302899 2.559974 73 (T1)--V 1.302899 2.559974 74 (A1)--V 1.588199 3.270518 75 (T2)--V 1.618862 3.118386 76 (T2)--V 1.618862 3.118386 77 (T2)--V 1.618862 3.118386 78 (E)--V 1.639028 2.948481 79 (E)--V 1.639028 2.948481 80 (T2)--V 1.692805 3.372493 81 (T2)--V 1.692805 3.372493 82 (T2)--V 1.692805 3.372493 83 (T1)--V 1.822184 2.892594 84 (T1)--V 1.822184 2.892594 85 (T1)--V 1.822184 2.892594 86 (A2)--V 1.836558 2.834188 87 (T2)--V 1.868450 3.234790 88 (T2)--V 1.868450 3.234790 89 (T2)--V 1.868450 3.234790 90 (A1)--V 1.906008 3.698956 91 (T1)--V 1.913051 3.202157 92 (T1)--V 1.913051 3.202157 93 (T1)--V 1.913051 3.202157 94 (E)--V 1.923537 3.138689 95 (E)--V 1.923537 3.138689 96 (T2)--V 2.104908 3.465448 97 (T2)--V 2.104908 3.465448 98 (T2)--V 2.104908 3.465448 99 (T1)--V 2.218156 3.347276 100 (T1)--V 2.218156 3.347276 101 (T1)--V 2.218156 3.347276 102 (E)--V 2.407141 3.679461 103 (E)--V 2.407141 3.679461 104 (T2)--V 2.441352 3.627408 105 (T2)--V 2.441352 3.627408 106 (T2)--V 2.441352 3.627408 107 (A1)--V 2.472250 3.568526 108 (T2)--V 2.478267 3.769329 109 (T2)--V 2.478267 3.769329 110 (T2)--V 2.478267 3.769329 111 (T1)--V 2.663879 3.788208 112 (T1)--V 2.663879 3.788208 113 (T1)--V 2.663879 3.788208 114 (E)--V 2.712533 4.020568 115 (E)--V 2.712533 4.020568 116 (T2)--V 2.752622 4.201840 117 (T2)--V 2.752622 4.201840 118 (T2)--V 2.752622 4.201840 119 (A1)--V 2.959565 4.909067 120 (T2)--V 3.037359 4.950940 121 (T2)--V 3.037359 4.950940 122 (T2)--V 3.037359 4.950940 123 (T1)--V 3.205042 5.056079 124 (T1)--V 3.205042 5.056079 125 (T1)--V 3.205042 5.056079 126 (T2)--V 3.233089 5.098585 127 (T2)--V 3.233089 5.098585 128 (T2)--V 3.233089 5.098585 129 (E)--V 3.324349 5.146643 130 (E)--V 3.324349 5.146643 131 (A1)--V 3.963336 10.541544 132 (A1)--V 4.311333 10.095324 133 (T2)--V 4.331735 10.115414 134 (T2)--V 4.331735 10.115414 135 (T2)--V 4.331735 10.115414 Total kinetic energy from orbitals= 2.120109114809D+02 Exact polarizability: 47.618 0.000 47.618 0.000 0.000 47.618 Approx polarizability: 63.545 0.000 63.545 0.000 0.000 63.545 ******************************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: Title Card Required 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 N 1 S Cor( 1S) 1.99950 -14.47971 2 N 1 S Val( 2S) 1.25371 -0.81909 3 N 1 S Ryd( 3S) 0.00062 1.57284 4 N 1 S Ryd( 4S) 0.00000 3.84426 5 N 1 px Val( 2p) 1.34533 -0.49712 6 N 1 px Ryd( 3p) 0.00024 0.77519 7 N 1 py Val( 2p) 1.34533 -0.49712 8 N 1 py Ryd( 3p) 0.00024 0.77519 9 N 1 pz Val( 2p) 1.34533 -0.49712 10 N 1 pz Ryd( 3p) 0.00024 0.77519 11 N 1 dxy Ryd( 3d) 0.00106 2.14143 12 N 1 dxz Ryd( 3d) 0.00106 2.14143 13 N 1 dyz Ryd( 3d) 0.00106 2.14143 14 N 1 dx2y2 Ryd( 3d) 0.00070 1.71283 15 N 1 dz2 Ryd( 3d) 0.00070 1.71283 16 C 2 S Cor( 1S) 1.99947 -10.29169 17 C 2 S Val( 2S) 1.11521 -0.47644 18 C 2 S Ryd( 3S) 0.00132 1.10842 19 C 2 S Ryd( 4S) 0.00001 4.13164 20 C 2 px Val( 2p) 1.11810 -0.28839 21 C 2 px Ryd( 3p) 0.00313 0.48244 22 C 2 py Val( 2p) 1.11810 -0.28839 23 C 2 py Ryd( 3p) 0.00313 0.48244 24 C 2 pz Val( 2p) 1.11810 -0.28839 25 C 2 pz Ryd( 3p) 0.00313 0.48244 26 C 2 dxy Ryd( 3d) 0.00114 2.26496 27 C 2 dxz Ryd( 3d) 0.00114 2.26496 28 C 2 dyz Ryd( 3d) 0.00114 2.26496 29 C 2 dx2y2 Ryd( 3d) 0.00017 1.85419 30 C 2 dz2 Ryd( 3d) 0.00017 1.85419 31 H 3 S Val( 1S) 0.72991 -0.09199 32 H 3 S Ryd( 2S) 0.00050 0.47461 33 H 3 px Ryd( 2p) 0.00019 2.37447 34 H 3 py Ryd( 2p) 0.00019 2.37447 35 H 3 pz Ryd( 2p) 0.00012 2.35327 36 H 4 S Val( 1S) 0.72991 -0.09199 37 H 4 S Ryd( 2S) 0.00050 0.47461 38 H 4 px Ryd( 2p) 0.00012 2.35327 39 H 4 py Ryd( 2p) 0.00019 2.37447 40 H 4 pz Ryd( 2p) 0.00019 2.37447 41 H 5 S Val( 1S) 0.72991 -0.09199 42 H 5 S Ryd( 2S) 0.00050 0.47461 43 H 5 px Ryd( 2p) 0.00019 2.37447 44 H 5 py Ryd( 2p) 0.00012 2.35327 45 H 5 pz Ryd( 2p) 0.00019 2.37447 46 C 6 S Cor( 1S) 1.99947 -10.29169 47 C 6 S Val( 2S) 1.11521 -0.47644 48 C 6 S Ryd( 3S) 0.00132 1.10842 49 C 6 S Ryd( 4S) 0.00001 4.13164 50 C 6 px Val( 2p) 1.11810 -0.28839 51 C 6 px Ryd( 3p) 0.00313 0.48244 52 C 6 py Val( 2p) 1.11810 -0.28839 53 C 6 py Ryd( 3p) 0.00313 0.48244 54 C 6 pz Val( 2p) 1.11810 -0.28839 55 C 6 pz Ryd( 3p) 0.00313 0.48244 56 C 6 dxy Ryd( 3d) 0.00114 2.26496 57 C 6 dxz Ryd( 3d) 0.00114 2.26496 58 C 6 dyz Ryd( 3d) 0.00114 2.26496 59 C 6 dx2y2 Ryd( 3d) 0.00017 1.85419 60 C 6 dz2 Ryd( 3d) 0.00017 1.85419 61 H 7 S Val( 1S) 0.72991 -0.09199 62 H 7 S Ryd( 2S) 0.00050 0.47461 63 H 7 px Ryd( 2p) 0.00019 2.37447 64 H 7 py Ryd( 2p) 0.00012 2.35327 65 H 7 pz Ryd( 2p) 0.00019 2.37447 66 H 8 S Val( 1S) 0.72991 -0.09199 67 H 8 S Ryd( 2S) 0.00050 0.47461 68 H 8 px Ryd( 2p) 0.00019 2.37447 69 H 8 py Ryd( 2p) 0.00019 2.37447 70 H 8 pz Ryd( 2p) 0.00012 2.35327 71 H 9 S Val( 1S) 0.72991 -0.09199 72 H 9 S Ryd( 2S) 0.00050 0.47461 73 H 9 px Ryd( 2p) 0.00012 2.35327 74 H 9 py Ryd( 2p) 0.00019 2.37447 75 H 9 pz Ryd( 2p) 0.00019 2.37447 76 C 10 S Cor( 1S) 1.99947 -10.29169 77 C 10 S Val( 2S) 1.11521 -0.47644 78 C 10 S Ryd( 3S) 0.00132 1.10842 79 C 10 S Ryd( 4S) 0.00001 4.13164 80 C 10 px Val( 2p) 1.11810 -0.28839 81 C 10 px Ryd( 3p) 0.00313 0.48244 82 C 10 py Val( 2p) 1.11810 -0.28839 83 C 10 py Ryd( 3p) 0.00313 0.48244 84 C 10 pz Val( 2p) 1.11810 -0.28839 85 C 10 pz Ryd( 3p) 0.00313 0.48244 86 C 10 dxy Ryd( 3d) 0.00114 2.26496 87 C 10 dxz Ryd( 3d) 0.00114 2.26496 88 C 10 dyz Ryd( 3d) 0.00114 2.26496 89 C 10 dx2y2 Ryd( 3d) 0.00017 1.85419 90 C 10 dz2 Ryd( 3d) 0.00017 1.85419 91 H 11 S Val( 1S) 0.72991 -0.09199 92 H 11 S Ryd( 2S) 0.00050 0.47461 93 H 11 px Ryd( 2p) 0.00012 2.35327 94 H 11 py Ryd( 2p) 0.00019 2.37447 95 H 11 pz Ryd( 2p) 0.00019 2.37447 96 H 12 S Val( 1S) 0.72991 -0.09199 97 H 12 S Ryd( 2S) 0.00050 0.47461 98 H 12 px Ryd( 2p) 0.00019 2.37447 99 H 12 py Ryd( 2p) 0.00012 2.35327 100 H 12 pz Ryd( 2p) 0.00019 2.37447 101 H 13 S Val( 1S) 0.72991 -0.09199 102 H 13 S Ryd( 2S) 0.00050 0.47461 103 H 13 px Ryd( 2p) 0.00019 2.37447 104 H 13 py Ryd( 2p) 0.00019 2.37447 105 H 13 pz Ryd( 2p) 0.00012 2.35327 106 C 14 S Cor( 1S) 1.99947 -10.29169 107 C 14 S Val( 2S) 1.11521 -0.47644 108 C 14 S Ryd( 3S) 0.00132 1.10842 109 C 14 S Ryd( 4S) 0.00001 4.13164 110 C 14 px Val( 2p) 1.11810 -0.28839 111 C 14 px Ryd( 3p) 0.00313 0.48244 112 C 14 py Val( 2p) 1.11810 -0.28839 113 C 14 py Ryd( 3p) 0.00313 0.48244 114 C 14 pz Val( 2p) 1.11810 -0.28839 115 C 14 pz Ryd( 3p) 0.00313 0.48244 116 C 14 dxy Ryd( 3d) 0.00114 2.26496 117 C 14 dxz Ryd( 3d) 0.00114 2.26496 118 C 14 dyz Ryd( 3d) 0.00114 2.26496 119 C 14 dx2y2 Ryd( 3d) 0.00017 1.85419 120 C 14 dz2 Ryd( 3d) 0.00017 1.85419 121 H 15 S Val( 1S) 0.72991 -0.09199 122 H 15 S Ryd( 2S) 0.00050 0.47461 123 H 15 px Ryd( 2p) 0.00019 2.37447 124 H 15 py Ryd( 2p) 0.00019 2.37447 125 H 15 pz Ryd( 2p) 0.00012 2.35327 126 H 16 S Val( 1S) 0.72991 -0.09199 127 H 16 S Ryd( 2S) 0.00050 0.47461 128 H 16 px Ryd( 2p) 0.00012 2.35327 129 H 16 py Ryd( 2p) 0.00019 2.37447 130 H 16 pz Ryd( 2p) 0.00019 2.37447 131 H 17 S Val( 1S) 0.72991 -0.09199 132 H 17 S Ryd( 2S) 0.00050 0.47461 133 H 17 px Ryd( 2p) 0.00019 2.37447 134 H 17 py Ryd( 2p) 0.00012 2.35327 135 H 17 pz Ryd( 2p) 0.00019 2.37447 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.29510 1.99950 5.28969 0.00591 7.29510 C 2 -0.48348 1.99947 4.46951 0.01450 6.48348 H 3 0.26908 0.00000 0.72991 0.00100 0.73092 H 4 0.26908 0.00000 0.72991 0.00100 0.73092 H 5 0.26908 0.00000 0.72991 0.00100 0.73092 C 6 -0.48348 1.99947 4.46951 0.01450 6.48348 H 7 0.26908 0.00000 0.72991 0.00100 0.73092 H 8 0.26908 0.00000 0.72991 0.00100 0.73092 H 9 0.26908 0.00000 0.72991 0.00100 0.73092 C 10 -0.48348 1.99947 4.46951 0.01450 6.48348 H 11 0.26908 0.00000 0.72991 0.00100 0.73092 H 12 0.26908 0.00000 0.72991 0.00100 0.73092 H 13 0.26908 0.00000 0.72991 0.00100 0.73092 C 14 -0.48348 1.99947 4.46951 0.01450 6.48348 H 15 0.26908 0.00000 0.72991 0.00100 0.73092 H 16 0.26908 0.00000 0.72991 0.00100 0.73092 H 17 0.26908 0.00000 0.72991 0.00100 0.73092 ======================================================================= * Total * 1.00000 9.99736 31.92669 0.07595 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92669 ( 99.7709% of 32) Natural Minimal Basis 41.92405 ( 99.8192% of 42) Natural Rydberg Basis 0.07595 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.25)2p( 4.04) C 2 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.73) H 5 1S( 0.73) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) C 10 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.73) 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 41.82956 0.17044 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83222 ( 99.476% of 32) ================== ============================ Total Lewis 41.82956 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12720 ( 0.303% of 42) Rydberg non-Lewis 0.04324 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17044 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98451) BD ( 1) N 1 - C 2 ( 66.35%) 0.8146* N 1 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 2 s( 20.78%)p 3.80( 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 2. (1.98451) BD ( 1) N 1 - C 6 ( 66.35%) 0.8146* N 1 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 6 s( 20.78%)p 3.80( 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 3. (1.98451) BD ( 1) N 1 - C 10 ( 66.35%) 0.8146* N 1 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 10 s( 20.78%)p 3.80( 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 4. (1.98451) BD ( 1) N 1 - C 14 ( 66.35%) 0.8146* N 1 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 3.80( 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 5. (1.99118) BD ( 1) C 2 - H 3 ( 63.47%) 0.7967* C 2 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 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 6. (1.99118) BD ( 1) C 2 - H 4 ( 63.47%) 0.7967* C 2 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 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 7. (1.99118) BD ( 1) C 2 - H 5 ( 63.47%) 0.7967* C 2 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 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 8. (1.99118) BD ( 1) C 6 - H 7 ( 63.47%) 0.7967* C 6 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 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 9. (1.99118) BD ( 1) C 6 - H 8 ( 63.47%) 0.7967* C 6 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 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 10. (1.99118) BD ( 1) C 6 - H 9 ( 63.47%) 0.7967* C 6 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 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 11. (1.99118) BD ( 1) C 10 - H 11 ( 63.47%) 0.7967* C 10 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 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 12. (1.99118) BD ( 1) C 10 - H 12 ( 63.47%) 0.7967* C 10 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 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 13. (1.99118) BD ( 1) C 10 - H 13 ( 63.47%) 0.7967* C 10 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 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 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. (1.99950) CR ( 1) N 1 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 18. (1.99946) CR ( 1) C 2 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 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) 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. (0.00070) RY*( 1) N 1 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 23. (0.00070) RY*( 2) N 1 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 24. (0.00062) RY*( 3) N 1 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 25. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 5.70%)d16.53( 94.30%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 26. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 5.70%)d16.53( 94.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2380 0.9711 0.0000 0.0000 0.0000 0.0000 27. (0.00058) RY*( 6) N 1 s( 0.00%)p 1.00( 5.70%)d16.53( 94.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2380 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 0.0000 28. (0.00022) RY*( 7) N 1 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 0.2379 0.0000 0.0000 0.0000 0.0000 29. (0.00022) RY*( 8) N 1 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 0.2379 0.0000 0.0000 30. (0.00022) RY*( 9) N 1 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 0.2379 0.0000 0.0000 0.0000 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00304) RY*( 1) C 2 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 33. (0.00304) RY*( 2) C 2 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 34. (0.00145) RY*( 3) C 2 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 35. (0.00027) RY*( 4) C 2 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0941 0.0941 0.0941 0.0000 0.0000 36. (0.00001) RY*( 5) C 2 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 37. (0.00001) RY*( 6) C 2 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 38. (0.00001) RY*( 7) C 2 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 39. (0.00001) RY*( 8) C 2 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 40. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 41. (0.00000) RY*(10) C 2 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 42. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0203 43. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 46. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0203 0.0294 0.0294 47. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 50. (0.00050) RY*( 1) H 5 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0203 0.0294 51. (0.00006) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 5 s( 0.26%)p99.99( 99.74%) 54. (0.00304) RY*( 1) C 6 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 55. (0.00304) RY*( 2) C 6 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 56. (0.00145) RY*( 3) C 6 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 57. (0.00027) RY*( 4) C 6 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0941 -0.0941 -0.0941 0.0000 0.0000 58. (0.00001) RY*( 5) C 6 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 59. (0.00001) RY*( 6) C 6 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 60. (0.00001) RY*( 7) C 6 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 61. (0.00001) RY*( 8) C 6 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 62. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 63. (0.00000) RY*(10) C 6 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 64. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0203 0.0294 65. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0203 69. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00050) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 -0.0294 0.0294 73. (0.00006) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00304) RY*( 1) C 10 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 77. (0.00304) RY*( 2) C 10 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 78. (0.00145) RY*( 3) C 10 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 79. (0.00027) RY*( 4) C 10 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0941 0.0941 -0.0941 0.0000 0.0000 80. (0.00001) RY*( 5) C 10 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 81. (0.00001) RY*( 6) C 10 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 82. (0.00001) RY*( 7) C 10 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 83. (0.00001) RY*( 8) C 10 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 84. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 85. (0.00000) RY*(10) C 10 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 86. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 0.0294 -0.0294 87. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 90. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0203 -0.0294 91. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 94. (0.00050) RY*( 1) H 13 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0203 95. (0.00006) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.26%)p99.99( 99.74%) 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( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0941 -0.0941 0.0941 0.0000 0.0000 102. (0.00001) RY*( 5) C 14 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 103. (0.00001) RY*( 6) C 14 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 104. (0.00001) RY*( 7) C 14 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 105. (0.00001) RY*( 8) C 14 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 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( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 108. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0203 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 -0.0203 -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 0.0203 -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. (0.01804) BD*( 1) N 1 - C 2 ( 33.65%) 0.5801* N 1 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 2 s( 20.78%)p 3.80( 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 121. (0.01804) BD*( 1) N 1 - C 6 ( 33.65%) 0.5801* N 1 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 6 s( 20.78%)p 3.80( 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 122. (0.01804) BD*( 1) N 1 - C 10 ( 33.65%) 0.5801* N 1 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 10 s( 20.78%)p 3.80( 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 123. (0.01804) BD*( 1) N 1 - C 14 ( 33.65%) 0.5801* N 1 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 3.80( 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 124. (0.00459) BD*( 1) C 2 - H 3 ( 36.53%) 0.6044* C 2 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 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 125. (0.00459) BD*( 1) C 2 - H 4 ( 36.53%) 0.6044* C 2 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 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 126. (0.00459) BD*( 1) C 2 - H 5 ( 36.53%) 0.6044* C 2 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 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 127. (0.00459) BD*( 1) C 6 - H 7 ( 36.53%) 0.6044* C 6 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 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 128. (0.00459) BD*( 1) C 6 - H 8 ( 36.53%) 0.6044* C 6 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 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 129. (0.00459) BD*( 1) C 6 - H 9 ( 36.53%) 0.6044* C 6 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 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 130. (0.00459) BD*( 1) C 10 - H 11 ( 36.53%) 0.6044* C 10 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 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 131. (0.00459) BD*( 1) C 10 - H 12 ( 36.53%) 0.6044* C 10 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 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 132. (0.00459) BD*( 1) C 10 - H 13 ( 36.53%) 0.6044* C 10 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 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 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) N 1 - C 2 / 55. RY*( 2) C 6 1.28 1.60 0.041 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 0.94 1.60 0.035 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 0.98 1.60 0.035 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 10 - H 12 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 1.28 1.60 0.041 2. BD ( 1) N 1 - C 6 / 76. RY*( 1) C 10 0.98 1.60 0.035 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 0.94 1.60 0.035 2. BD ( 1) N 1 - C 6 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /124. BD*( 1) C 2 - H 3 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /135. BD*( 1) C 14 - H 17 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 / 32. RY*( 1) C 2 0.94 1.60 0.035 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 0.98 1.60 0.035 3. BD ( 1) N 1 - C 10 / 99. RY*( 2) C 14 1.28 1.60 0.041 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /126. BD*( 1) C 2 - H 5 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /129. BD*( 1) C 6 - H 9 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /133. BD*( 1) C 14 - H 15 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 / 32. RY*( 1) C 2 0.98 1.60 0.035 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 0.94 1.60 0.035 4. BD ( 1) N 1 - C 14 / 77. RY*( 2) C 10 1.28 1.60 0.041 4. BD ( 1) N 1 - C 14 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /125. BD*( 1) C 2 - H 4 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /127. BD*( 1) C 6 - H 7 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 1.08 1.18 0.032 5. BD ( 1) C 2 - H 3 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 6. BD ( 1) C 2 - H 4 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 7. BD ( 1) C 2 - H 5 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 8. BD ( 1) C 6 - H 7 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 9. BD ( 1) C 6 - H 8 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 10. BD ( 1) C 6 - H 9 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 11. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 12. BD ( 1) C 10 - H 12 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 14. BD ( 1) C 14 - H 15 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 15. BD ( 1) C 14 - H 16 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 16. BD ( 1) C 14 - H 17 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.77 15.39 0.097 17. CR ( 1) N 1 / 56. RY*( 3) C 6 0.77 15.39 0.097 17. CR ( 1) N 1 / 78. RY*( 3) C 10 0.77 15.39 0.097 17. CR ( 1) N 1 /100. RY*( 3) C 14 0.77 15.39 0.097 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.53 10.76 0.067 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.53 10.76 0.067 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.53 10.76 0.067 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.53 10.76 0.067 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.53 10.76 0.067 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.53 10.76 0.067 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) N 1 - C 2 1.98451 -0.90694 55(v),128(v),131(v),134(v) 98(v),76(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 6 1.98451 -0.90694 33(v),124(v),130(v),135(v) 76(v),98(v),120(g),122(g) 123(g) 3. BD ( 1) N 1 - C 10 1.98451 -0.90694 99(v),126(v),129(v),133(v) 54(v),32(v),120(g),121(g) 123(g) 4. BD ( 1) N 1 - C 14 1.98451 -0.90694 77(v),125(v),127(v),132(v) 32(v),54(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 3 1.99118 -0.71138 121(v) 6. BD ( 1) C 2 - H 4 1.99118 -0.71138 123(v) 7. BD ( 1) C 2 - H 5 1.99118 -0.71138 122(v) 8. BD ( 1) C 6 - H 7 1.99118 -0.71138 123(v) 9. BD ( 1) C 6 - H 8 1.99118 -0.71138 120(v) 10. BD ( 1) C 6 - H 9 1.99118 -0.71138 122(v) 11. BD ( 1) C 10 - H 11 1.99118 -0.71138 121(v) 12. BD ( 1) C 10 - H 12 1.99118 -0.71138 120(v) 13. BD ( 1) C 10 - H 13 1.99118 -0.71138 123(v) 14. BD ( 1) C 14 - H 15 1.99118 -0.71138 122(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71138 120(v) 16. BD ( 1) C 14 - H 17 1.99118 -0.71138 121(v) 17. CR ( 1) N 1 1.99950 -14.47985 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 1.99946 -10.29155 42(v),46(v),50(v) 19. CR ( 1) C 6 1.99946 -10.29155 64(v),68(v),72(v) 20. CR ( 1) C 10 1.99946 -10.29155 86(v),90(v),94(v) 21. CR ( 1) C 14 1.99946 -10.29155 108(v),112(v),116(v) 22. RY*( 1) N 1 0.00070 1.71283 23. RY*( 2) N 1 0.00070 1.71283 24. RY*( 3) N 1 0.00062 1.57254 25. RY*( 4) N 1 0.00058 2.12482 26. RY*( 5) N 1 0.00058 2.12482 27. RY*( 6) N 1 0.00058 2.12482 28. RY*( 7) N 1 0.00022 0.78953 29. RY*( 8) N 1 0.00022 0.78953 30. RY*( 9) N 1 0.00022 0.78953 31. RY*( 10) N 1 0.00000 3.84426 32. RY*( 1) C 2 0.00304 0.69110 33. RY*( 2) C 2 0.00304 0.69110 34. RY*( 3) C 2 0.00145 0.91448 35. RY*( 4) C 2 0.00027 0.83226 36. RY*( 5) C 2 0.00001 2.16111 37. RY*( 6) C 2 0.00001 2.16101 38. RY*( 7) C 2 0.00001 2.15973 39. RY*( 8) C 2 0.00001 1.83148 40. RY*( 9) C 2 0.00001 1.83147 41. RY*( 10) C 2 0.00000 3.88496 42. RY*( 1) H 3 0.00050 0.46990 43. RY*( 2) H 3 0.00006 2.17023 44. RY*( 3) H 3 0.00005 2.15975 45. RY*( 4) H 3 0.00000 2.77192 46. RY*( 1) H 4 0.00050 0.46990 47. RY*( 2) H 4 0.00006 2.17023 48. RY*( 3) H 4 0.00005 2.15975 49. RY*( 4) H 4 0.00000 2.77192 50. RY*( 1) H 5 0.00050 0.46990 51. RY*( 2) H 5 0.00006 2.17023 52. RY*( 3) H 5 0.00005 2.15975 53. RY*( 4) H 5 0.00000 2.77192 54. RY*( 1) C 6 0.00304 0.69110 55. RY*( 2) C 6 0.00304 0.69110 56. RY*( 3) C 6 0.00145 0.91448 57. RY*( 4) C 6 0.00027 0.83226 58. RY*( 5) C 6 0.00001 2.16111 59. RY*( 6) C 6 0.00001 2.16101 60. RY*( 7) C 6 0.00001 2.15973 61. RY*( 8) C 6 0.00001 1.83148 62. RY*( 9) C 6 0.00001 1.83147 63. RY*( 10) C 6 0.00000 3.88496 64. RY*( 1) H 7 0.00050 0.46990 65. RY*( 2) H 7 0.00006 2.17023 66. RY*( 3) H 7 0.00005 2.15975 67. RY*( 4) H 7 0.00000 2.77192 68. RY*( 1) H 8 0.00050 0.46990 69. RY*( 2) H 8 0.00006 2.17023 70. RY*( 3) H 8 0.00005 2.15975 71. RY*( 4) H 8 0.00000 2.77192 72. RY*( 1) H 9 0.00050 0.46990 73. RY*( 2) H 9 0.00006 2.17023 74. RY*( 3) H 9 0.00005 2.15975 75. RY*( 4) H 9 0.00000 2.77192 76. RY*( 1) C 10 0.00304 0.69110 77. RY*( 2) C 10 0.00304 0.69110 78. RY*( 3) C 10 0.00145 0.91448 79. RY*( 4) C 10 0.00027 0.83226 80. RY*( 5) C 10 0.00001 2.16111 81. RY*( 6) C 10 0.00001 2.16101 82. RY*( 7) C 10 0.00001 2.15973 83. RY*( 8) C 10 0.00001 1.83148 84. RY*( 9) C 10 0.00001 1.83147 85. RY*( 10) C 10 0.00000 3.88496 86. RY*( 1) H 11 0.00050 0.46990 87. RY*( 2) H 11 0.00006 2.17023 88. RY*( 3) H 11 0.00005 2.15975 89. RY*( 4) H 11 0.00000 2.77192 90. RY*( 1) H 12 0.00050 0.46990 91. RY*( 2) H 12 0.00006 2.17023 92. RY*( 3) H 12 0.00005 2.15975 93. RY*( 4) H 12 0.00000 2.77192 94. RY*( 1) H 13 0.00050 0.46990 95. RY*( 2) H 13 0.00006 2.17023 96. RY*( 3) H 13 0.00005 2.15975 97. RY*( 4) H 13 0.00000 2.77192 98. RY*( 1) C 14 0.00304 0.69110 99. RY*( 2) C 14 0.00304 0.69110 100. RY*( 3) C 14 0.00145 0.91448 101. RY*( 4) C 14 0.00027 0.83226 102. RY*( 5) C 14 0.00001 2.16111 103. RY*( 6) C 14 0.00001 2.16101 104. RY*( 7) C 14 0.00001 2.15973 105. RY*( 8) C 14 0.00001 1.83148 106. RY*( 9) C 14 0.00001 1.83147 107. RY*( 10) C 14 0.00000 3.88496 108. RY*( 1) H 15 0.00050 0.46990 109. RY*( 2) H 15 0.00006 2.17023 110. RY*( 3) H 15 0.00005 2.15975 111. RY*( 4) H 15 0.00000 2.77192 112. RY*( 1) H 16 0.00050 0.46990 113. RY*( 2) H 16 0.00006 2.17023 114. RY*( 3) H 16 0.00005 2.15975 115. RY*( 4) H 16 0.00000 2.77192 116. RY*( 1) H 17 0.00050 0.46990 117. RY*( 2) H 17 0.00006 2.17023 118. RY*( 3) H 17 0.00005 2.15975 119. RY*( 4) H 17 0.00000 2.77192 120. BD*( 1) N 1 - C 2 0.01804 0.06160 121. BD*( 1) N 1 - C 6 0.01804 0.06160 122. BD*( 1) N 1 - C 10 0.01804 0.06160 123. BD*( 1) N 1 - C 14 0.01804 0.06160 124. BD*( 1) C 2 - H 3 0.00459 0.27767 125. BD*( 1) C 2 - H 4 0.00459 0.27767 126. BD*( 1) C 2 - H 5 0.00459 0.27767 127. BD*( 1) C 6 - H 7 0.00459 0.27767 128. BD*( 1) C 6 - H 8 0.00459 0.27767 129. BD*( 1) C 6 - H 9 0.00459 0.27767 130. BD*( 1) C 10 - H 11 0.00459 0.27767 131. BD*( 1) C 10 - H 12 0.00459 0.27767 132. BD*( 1) C 10 - H 13 0.00459 0.27767 133. BD*( 1) C 14 - H 15 0.00459 0.27767 134. BD*( 1) C 14 - H 16 0.00459 0.27767 135. BD*( 1) C 14 - H 17 0.00459 0.27767 ------------------------------- Total Lewis 41.82956 ( 99.5942%) Valence non-Lewis 0.12720 ( 0.3029%) Rydberg non-Lewis 0.04324 ( 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 -0.0009 -0.0008 22.7128 22.7128 22.7128 Low frequencies --- 190.7452 294.0628 294.0628 Diagonal vibrational polarizability: 1.3977428 1.3977428 1.3977428 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 -- 190.7452 294.0601 294.0601 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0216 0.0526 0.0526 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.02 -0.02 3 1 -0.20 0.20 0.00 0.21 -0.21 -0.03 -0.21 0.22 -0.03 4 1 0.00 -0.20 0.20 0.03 0.21 -0.21 0.00 -0.18 0.18 5 1 0.20 0.00 -0.20 -0.18 0.00 0.18 0.21 0.03 -0.22 6 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.02 0.02 7 1 -0.20 0.00 -0.20 -0.18 0.00 -0.18 0.21 0.03 0.22 8 1 0.20 -0.20 0.00 0.21 -0.21 0.03 -0.21 0.22 0.03 9 1 0.00 0.20 0.20 0.03 0.21 0.21 0.00 -0.18 -0.18 10 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.02 -0.02 11 1 0.00 -0.20 -0.20 -0.03 0.21 0.22 0.00 0.18 0.18 12 1 -0.20 0.00 0.20 0.18 0.00 -0.18 0.21 -0.03 -0.21 13 1 0.20 0.20 0.00 -0.22 -0.21 0.03 -0.21 -0.21 -0.03 14 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.02 15 1 -0.20 -0.20 0.00 -0.22 -0.21 -0.03 -0.21 -0.21 0.03 16 1 0.00 0.20 -0.20 -0.03 0.21 -0.22 0.00 0.18 -0.18 17 1 0.20 0.00 0.20 0.18 0.00 0.18 0.21 -0.03 0.21 4 5 6 T1 E E Frequencies -- 294.0601 362.0422 362.0422 Red. masses -- 1.0331 2.3485 2.3485 Frc consts -- 0.0526 0.1814 0.1814 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.02 0.00 -0.12 0.13 -0.01 -0.08 -0.07 0.14 3 1 0.18 -0.18 0.00 -0.17 0.17 -0.01 0.00 0.01 0.30 4 1 -0.03 0.22 -0.21 -0.25 0.09 -0.10 -0.16 -0.15 0.14 5 1 -0.22 0.03 0.21 -0.07 0.26 0.08 -0.15 -0.14 0.15 6 6 0.02 -0.02 0.00 0.12 -0.13 -0.01 0.08 0.07 0.14 7 1 0.21 -0.03 0.21 0.07 -0.26 0.08 0.15 0.14 0.15 8 1 -0.18 0.18 0.00 0.17 -0.17 -0.01 0.00 -0.01 0.30 9 1 0.03 -0.21 -0.21 0.25 -0.09 -0.10 0.16 0.15 0.14 10 6 -0.02 -0.02 0.00 0.12 0.13 0.01 0.08 -0.07 -0.14 11 1 -0.03 -0.21 -0.21 0.25 0.09 0.10 0.16 -0.15 -0.14 12 1 -0.21 -0.03 0.21 0.07 0.26 -0.08 0.15 -0.14 -0.15 13 1 0.18 0.18 0.00 0.17 0.17 0.01 0.00 0.01 -0.30 14 6 0.02 0.02 0.00 -0.12 -0.13 0.01 -0.08 0.07 -0.14 15 1 -0.18 -0.18 0.00 -0.17 -0.17 0.01 0.00 -0.01 -0.30 16 1 0.03 0.22 -0.21 -0.25 -0.09 0.10 -0.16 0.15 -0.14 17 1 0.22 0.03 0.21 -0.07 -0.26 -0.08 -0.15 0.14 -0.15 7 8 9 T2 T2 T2 Frequencies -- 456.4925 456.4925 456.4925 Red. masses -- 2.3679 2.3679 2.3679 Frc consts -- 0.2907 0.2907 0.2907 IR Inten -- 0.2520 0.2520 0.2520 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.15 -0.02 0.15 -0.02 -0.01 0.01 0.01 0.15 2 6 0.09 -0.02 0.12 -0.04 0.10 0.10 0.12 0.12 0.00 3 1 0.20 0.00 0.24 -0.05 0.21 0.19 0.03 0.02 -0.19 4 1 0.15 -0.05 0.21 -0.26 0.00 -0.02 0.20 0.21 -0.01 5 1 -0.02 -0.22 0.03 -0.04 0.21 0.21 0.21 0.19 -0.01 6 6 0.12 0.00 -0.12 -0.03 0.12 -0.09 -0.10 -0.10 -0.04 7 1 0.03 -0.18 -0.03 -0.02 0.24 -0.21 -0.21 -0.20 -0.04 8 1 0.21 0.00 -0.20 -0.05 0.21 -0.16 0.01 0.01 -0.25 9 1 0.19 -0.01 -0.21 -0.23 0.02 0.02 -0.20 -0.21 -0.05 10 6 -0.12 -0.02 -0.09 -0.01 -0.10 0.12 0.10 -0.12 -0.02 11 1 -0.24 -0.01 -0.20 -0.21 0.01 0.03 0.16 -0.21 -0.05 12 1 -0.03 -0.22 0.02 -0.04 -0.16 0.21 0.21 -0.23 -0.01 13 1 -0.21 -0.05 -0.15 0.00 -0.21 0.24 -0.01 -0.03 -0.22 14 6 -0.10 -0.04 0.10 0.00 -0.11 -0.12 -0.12 0.10 -0.02 15 1 -0.21 -0.05 0.20 0.00 -0.21 -0.21 -0.03 -0.01 -0.22 16 1 -0.20 -0.05 0.21 -0.18 -0.02 -0.03 -0.23 0.21 -0.01 17 1 0.01 -0.26 -0.01 -0.01 -0.18 -0.21 -0.21 0.16 -0.04 10 11 12 A1 T2 T2 Frequencies -- 736.0954 941.1123 941.1123 Red. masses -- 4.0029 2.6866 2.6866 Frc consts -- 1.2779 1.4020 1.4020 IR Inten -- 0.0000 21.7785 21.7785 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.06 0.08 0.21 0.04 0.21 -0.10 2 6 -0.15 -0.15 -0.15 -0.14 -0.13 -0.10 -0.06 -0.01 -0.09 3 1 -0.15 -0.15 -0.14 -0.18 -0.20 -0.20 0.16 0.08 0.20 4 1 -0.14 -0.15 -0.15 0.03 0.01 -0.06 -0.01 -0.11 0.05 5 1 -0.15 -0.14 -0.15 -0.01 -0.01 -0.09 -0.25 -0.27 -0.17 6 6 0.15 0.15 -0.15 0.04 0.05 0.03 -0.14 -0.09 0.12 7 1 0.15 0.14 -0.15 -0.17 -0.15 0.03 -0.18 -0.20 0.20 8 1 0.15 0.15 -0.14 0.23 0.21 -0.30 -0.02 -0.11 0.03 9 1 0.14 0.15 -0.15 -0.12 -0.15 0.00 0.05 -0.04 -0.02 10 6 0.15 -0.15 0.15 -0.06 0.10 -0.03 0.12 -0.06 0.09 11 1 0.14 -0.15 0.15 -0.03 -0.03 -0.12 -0.16 0.05 -0.11 12 1 0.15 -0.14 0.15 0.15 -0.20 0.07 0.16 -0.23 0.23 13 1 0.15 -0.15 0.14 -0.24 0.17 -0.26 0.01 -0.14 0.06 14 6 -0.15 0.15 0.15 0.12 -0.08 -0.05 0.04 0.02 -0.06 15 1 -0.15 0.15 0.14 0.17 -0.24 -0.25 -0.18 0.04 0.17 16 1 -0.14 0.15 0.15 -0.17 0.12 0.06 -0.09 -0.02 0.13 17 1 -0.15 0.14 0.15 -0.01 -0.05 -0.13 0.23 -0.30 -0.21 13 14 15 T2 T1 T1 Frequencies -- 941.1123 1078.1840 1078.1840 Red. masses -- 2.6866 1.1941 1.1941 Frc consts -- 1.4020 0.8178 0.8178 IR Inten -- 21.7785 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.22 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 -0.06 0.00 -0.05 0.05 0.05 0.00 -0.05 3 1 -0.02 0.13 0.10 -0.22 -0.11 -0.23 0.11 0.22 0.23 4 1 -0.30 -0.22 -0.23 0.00 0.11 -0.11 -0.23 -0.22 -0.11 5 1 0.01 0.14 0.15 0.22 0.23 0.11 -0.11 0.00 0.11 6 6 -0.03 -0.10 0.07 0.00 -0.05 -0.05 0.05 0.00 0.05 7 1 0.04 0.17 -0.14 0.22 0.23 -0.11 -0.11 0.00 -0.11 8 1 -0.09 0.05 -0.01 -0.22 -0.11 0.23 0.11 0.22 -0.23 9 1 -0.28 -0.19 0.25 0.00 0.11 0.11 -0.23 -0.22 0.11 10 6 -0.05 0.09 -0.12 0.00 0.05 0.05 -0.05 0.00 0.05 11 1 -0.26 0.24 -0.19 0.00 -0.11 -0.11 0.23 -0.22 0.11 12 1 -0.11 0.01 0.03 0.22 -0.23 0.11 0.11 0.00 -0.11 13 1 0.03 -0.11 0.15 -0.22 0.11 -0.23 -0.11 0.22 -0.23 14 6 -0.08 0.12 0.13 0.00 0.05 -0.05 -0.05 0.00 -0.05 15 1 -0.05 -0.04 -0.05 -0.22 0.11 0.23 -0.11 0.22 0.23 16 1 -0.23 0.21 0.20 0.00 -0.11 0.11 0.23 -0.22 -0.11 17 1 -0.08 -0.01 -0.01 0.22 -0.23 -0.11 0.11 0.00 0.11 16 17 18 T1 E E Frequencies -- 1078.1840 1184.8385 1184.8385 Red. masses -- 1.1941 1.3047 1.3047 Frc consts -- 0.8178 1.0791 1.0791 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 -0.05 0.00 -0.04 -0.03 0.07 -0.06 0.06 0.00 3 1 -0.11 0.11 0.00 -0.19 -0.20 -0.25 0.12 -0.10 0.01 4 1 -0.23 -0.11 -0.22 0.13 0.20 0.01 0.21 0.10 0.23 5 1 0.11 0.23 0.22 0.19 0.11 -0.01 -0.12 -0.22 -0.23 6 6 -0.05 0.05 0.00 0.04 0.03 0.07 0.06 -0.06 0.00 7 1 -0.11 -0.23 0.22 -0.19 -0.11 -0.01 0.12 0.22 -0.23 8 1 0.11 -0.11 0.00 0.19 0.20 -0.25 -0.12 0.10 0.01 9 1 0.23 0.11 -0.22 -0.13 -0.20 0.01 -0.21 -0.10 0.23 10 6 0.05 0.05 0.00 0.04 -0.03 -0.07 0.06 0.06 0.00 11 1 -0.23 0.11 -0.22 -0.13 0.20 -0.01 -0.21 0.10 -0.23 12 1 0.11 -0.23 0.22 -0.19 0.11 0.01 0.12 -0.22 0.23 13 1 -0.11 -0.11 0.00 0.19 -0.20 0.25 -0.12 -0.10 -0.01 14 6 -0.05 -0.05 0.00 -0.04 0.03 -0.07 -0.06 -0.06 0.00 15 1 0.11 0.11 0.00 -0.19 0.20 0.25 0.12 0.10 -0.01 16 1 0.23 -0.11 -0.22 0.13 -0.20 -0.01 0.21 -0.10 -0.23 17 1 -0.11 0.23 0.22 0.19 -0.11 0.01 -0.12 0.22 0.23 19 20 21 T2 T2 T2 Frequencies -- 1305.9081 1305.9081 1305.9081 Red. masses -- 2.0674 2.0674 2.0674 Frc consts -- 2.0773 2.0773 2.0773 IR Inten -- 1.0853 1.0853 1.0853 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.14 0.18 -0.14 0.14 0.10 0.18 0.10 0.09 2 6 0.01 0.07 -0.08 0.07 -0.06 -0.04 -0.06 -0.03 -0.02 3 1 0.27 0.11 0.22 -0.11 0.26 0.10 0.02 -0.08 0.01 4 1 -0.03 -0.23 0.18 -0.21 -0.17 -0.22 0.12 0.07 0.06 5 1 -0.29 -0.18 -0.04 -0.03 0.15 0.28 0.04 0.02 -0.07 6 6 -0.01 0.05 -0.07 0.06 -0.08 -0.04 -0.07 -0.04 -0.06 7 1 0.07 -0.08 0.14 0.17 0.22 -0.22 0.22 0.07 0.13 8 1 0.00 -0.16 0.13 -0.27 0.10 0.10 -0.12 -0.22 0.17 9 1 0.08 0.13 -0.08 -0.15 0.04 0.28 0.17 0.26 -0.01 10 6 0.02 0.05 -0.07 0.06 -0.06 -0.06 -0.08 -0.06 -0.03 11 1 -0.11 0.15 -0.10 -0.12 0.25 0.07 0.18 -0.01 0.27 12 1 -0.08 -0.09 0.17 -0.26 0.13 0.06 -0.12 0.18 -0.23 13 1 -0.01 -0.19 0.14 0.18 -0.17 0.19 0.23 0.14 0.07 14 6 0.00 0.07 -0.08 0.04 -0.05 -0.03 -0.09 -0.05 -0.04 15 1 -0.28 0.08 0.21 0.03 -0.02 0.02 0.08 0.28 0.11 16 1 0.00 -0.21 0.20 -0.06 0.05 -0.01 0.23 -0.20 -0.21 17 1 0.28 -0.19 -0.07 -0.05 0.07 0.01 0.07 0.13 0.28 22 23 24 T2 T2 T2 Frequencies -- 1455.7742 1455.7742 1455.7742 Red. masses -- 1.1442 1.1442 1.1442 Frc consts -- 1.4287 1.4287 1.4287 IR Inten -- 5.4697 5.4697 5.4697 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 -0.04 2 6 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 3 1 0.10 0.13 0.24 0.13 0.10 0.24 0.11 0.11 0.23 4 1 0.23 0.10 0.11 0.24 0.10 0.13 0.25 0.13 0.10 5 1 0.10 0.24 0.13 0.10 0.23 0.10 0.13 0.25 0.10 6 6 -0.03 -0.03 0.03 -0.03 -0.02 0.03 0.03 0.03 -0.03 7 1 0.11 0.25 -0.13 0.10 0.22 -0.10 -0.13 -0.24 0.10 8 1 0.11 0.13 -0.25 0.13 0.10 -0.23 -0.10 -0.10 0.23 9 1 0.24 0.11 -0.11 0.23 0.10 -0.13 -0.24 -0.13 0.10 10 6 -0.02 0.03 -0.03 0.03 -0.03 0.03 -0.03 0.03 -0.03 11 1 0.22 -0.10 0.10 -0.25 0.10 -0.13 0.25 -0.13 0.11 12 1 0.10 -0.23 0.12 -0.11 0.23 -0.11 0.13 -0.25 0.11 13 1 0.10 -0.12 0.23 -0.13 0.10 -0.25 0.11 -0.11 0.24 14 6 -0.03 0.03 0.03 0.03 -0.03 -0.03 0.03 -0.03 -0.02 15 1 0.10 -0.13 -0.24 -0.13 0.11 0.25 -0.10 0.10 0.22 16 1 0.23 -0.11 -0.10 -0.25 0.11 0.13 -0.23 0.13 0.10 17 1 0.10 -0.24 -0.13 -0.11 0.24 0.11 -0.13 0.23 0.10 25 26 27 T1 T1 T1 Frequencies -- 1487.5887 1487.5887 1487.5887 Red. masses -- 1.0437 1.0437 1.0437 Frc consts -- 1.3607 1.3607 1.3607 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 -0.02 0.03 -0.02 -0.01 -0.01 -0.01 0.02 3 1 0.04 -0.16 -0.15 -0.32 0.27 -0.07 0.01 0.09 0.12 4 1 0.02 -0.24 0.26 0.20 0.14 0.02 -0.04 0.16 -0.19 5 1 -0.10 0.13 0.21 -0.29 -0.13 0.18 0.10 -0.08 -0.17 6 6 0.00 0.02 0.02 -0.01 0.01 0.01 -0.03 0.01 -0.02 7 1 -0.07 0.15 -0.20 0.02 0.10 -0.07 0.31 0.08 0.25 8 1 0.07 -0.20 0.15 0.10 -0.15 0.07 0.30 -0.20 -0.12 9 1 0.00 -0.27 -0.27 -0.04 -0.17 -0.13 -0.20 -0.05 0.11 10 6 0.00 -0.02 -0.02 0.01 0.02 0.01 0.03 0.01 -0.02 11 1 0.00 0.23 0.24 0.04 -0.22 -0.19 0.20 -0.05 0.12 12 1 -0.06 -0.13 0.17 0.00 0.13 -0.11 -0.32 0.08 0.25 13 1 0.06 0.17 -0.13 -0.11 -0.19 0.10 -0.30 -0.20 -0.12 14 6 0.00 -0.02 0.02 -0.03 -0.01 -0.01 0.01 -0.01 0.02 15 1 0.10 0.21 0.13 0.31 0.23 -0.10 -0.01 0.09 0.12 16 1 -0.02 0.26 -0.25 -0.20 0.09 0.08 0.04 0.16 -0.19 17 1 -0.04 -0.15 -0.16 0.30 -0.10 0.22 -0.10 -0.08 -0.17 28 29 30 E E A1 Frequencies -- 1502.3114 1502.3114 1512.0754 Red. masses -- 1.0342 1.0342 1.1772 Frc consts -- 1.3752 1.3752 1.5858 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.02 0.00 0.01 0.01 -0.02 0.04 0.04 0.04 3 1 0.24 -0.26 -0.02 -0.11 -0.04 -0.17 -0.11 -0.11 -0.24 4 1 -0.13 -0.21 0.09 0.11 -0.15 0.24 -0.24 -0.11 -0.11 5 1 0.17 0.16 -0.02 -0.20 0.06 0.26 -0.11 -0.24 -0.11 6 6 0.02 -0.02 0.00 -0.01 -0.01 -0.02 -0.04 -0.04 0.04 7 1 -0.17 -0.16 -0.02 0.20 -0.06 0.26 0.11 0.24 -0.11 8 1 -0.24 0.26 -0.02 0.11 0.04 -0.17 0.11 0.11 -0.24 9 1 0.13 0.21 0.09 -0.11 0.15 0.24 0.24 0.11 -0.11 10 6 0.02 0.02 0.00 -0.01 0.01 0.02 -0.04 0.04 -0.04 11 1 0.13 -0.21 -0.09 -0.11 -0.15 -0.24 0.24 -0.11 0.11 12 1 -0.17 0.16 0.02 0.20 0.06 -0.26 0.11 -0.24 0.11 13 1 -0.24 -0.26 0.02 0.11 -0.04 0.17 0.11 -0.11 0.24 14 6 -0.02 -0.02 0.00 0.01 -0.01 0.02 0.04 -0.04 -0.04 15 1 0.24 0.26 0.02 -0.11 0.04 0.17 -0.11 0.11 0.24 16 1 -0.13 0.21 -0.09 0.11 0.15 -0.24 -0.24 0.11 0.11 17 1 0.17 -0.16 0.02 -0.20 -0.06 -0.26 -0.11 0.24 0.11 31 32 33 T2 T2 T2 Frequencies -- 1532.4687 1532.4687 1532.4687 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4640 1.4640 1.4640 IR Inten -- 53.3883 53.3883 53.3883 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.04 0.03 -0.04 0.02 0.01 -0.02 -0.03 -0.04 2 6 0.00 -0.01 0.02 -0.02 0.01 0.01 0.01 0.01 0.00 3 1 0.00 0.20 0.22 0.31 -0.24 0.07 -0.04 0.01 -0.04 4 1 -0.04 0.27 -0.30 -0.22 -0.16 -0.05 0.04 -0.01 0.06 5 1 0.11 -0.17 -0.27 0.29 0.15 -0.15 -0.05 0.01 0.07 6 6 0.01 0.00 0.00 -0.01 0.02 0.00 -0.01 -0.01 -0.02 7 1 -0.11 -0.04 -0.08 0.23 0.19 0.05 0.18 -0.13 0.30 8 1 -0.11 0.09 0.03 0.28 -0.27 -0.01 0.08 0.13 -0.23 9 1 0.09 0.05 -0.04 -0.19 -0.22 -0.05 -0.10 0.22 0.31 10 6 -0.02 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 11 1 -0.18 0.09 -0.08 -0.13 -0.07 -0.19 -0.06 0.29 0.23 12 1 0.23 -0.09 -0.15 0.21 0.02 -0.22 0.04 -0.21 0.16 13 1 0.23 0.16 0.08 0.16 0.01 0.16 0.14 0.27 -0.14 14 6 0.00 -0.02 0.01 0.00 -0.01 -0.01 -0.02 0.00 -0.01 15 1 0.11 0.27 0.17 0.13 0.04 -0.10 0.26 0.15 -0.12 16 1 -0.04 0.31 -0.27 -0.10 -0.01 0.10 -0.20 0.06 0.13 17 1 0.01 -0.22 -0.20 0.15 -0.02 0.13 0.27 -0.07 0.21 34 35 36 T2 T2 T2 Frequencies -- 3086.6158 3086.6158 3086.6158 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7832 5.7832 5.7832 IR Inten -- 1.0672 1.0672 1.0672 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 3 1 -0.15 -0.15 0.16 0.17 0.17 -0.18 0.17 0.17 -0.18 4 1 0.17 -0.16 -0.16 -0.18 0.17 0.17 -0.17 0.16 0.16 5 1 -0.15 0.16 -0.15 0.17 -0.18 0.17 0.16 -0.17 0.16 6 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 7 1 -0.15 0.16 0.15 0.18 -0.19 -0.18 -0.16 0.17 0.16 8 1 -0.15 -0.15 -0.16 0.17 0.17 0.18 -0.17 -0.17 -0.18 9 1 0.17 -0.16 0.16 -0.18 0.17 -0.17 0.17 -0.16 0.16 10 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 11 1 0.19 0.18 -0.18 0.16 0.15 -0.15 -0.17 -0.16 0.16 12 1 -0.17 -0.18 -0.17 -0.16 -0.17 -0.16 0.16 0.17 0.16 13 1 -0.17 0.17 0.18 -0.15 0.15 0.16 0.16 -0.16 -0.17 14 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 15 1 -0.17 0.17 -0.18 -0.15 0.15 -0.16 -0.17 0.17 -0.18 16 1 0.18 0.17 0.17 0.16 0.15 0.15 0.17 0.16 0.16 17 1 -0.17 -0.18 0.17 -0.16 -0.17 0.16 -0.16 -0.17 0.16 37 38 39 A1 T1 T1 Frequencies -- 3094.9122 3187.8065 3187.8065 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8268 6.6386 6.6386 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 -0.03 0.00 0.03 0.00 0.03 -0.03 3 1 -0.16 -0.16 0.17 0.20 0.20 -0.21 -0.20 -0.20 0.21 4 1 0.17 -0.16 -0.16 0.21 -0.20 -0.20 0.00 0.01 0.00 5 1 -0.16 0.17 -0.16 0.00 0.00 0.01 0.20 -0.21 0.20 6 6 -0.01 -0.01 0.01 -0.03 0.00 -0.03 0.00 0.03 0.03 7 1 0.16 -0.17 -0.16 0.00 0.00 -0.01 0.20 -0.21 -0.20 8 1 0.16 0.16 0.17 0.20 0.20 0.21 -0.20 -0.20 -0.21 9 1 -0.17 0.16 -0.16 0.21 -0.20 0.20 0.00 0.01 0.00 10 6 -0.01 0.01 -0.01 0.03 0.00 -0.03 0.00 -0.03 -0.03 11 1 -0.17 -0.16 0.16 -0.21 -0.20 0.20 0.00 0.00 -0.01 12 1 0.16 0.17 0.16 0.01 0.00 0.00 0.20 0.21 0.20 13 1 0.16 -0.16 -0.17 -0.20 0.20 0.21 -0.20 0.20 0.21 14 6 0.01 -0.01 -0.01 0.03 0.00 0.03 0.00 -0.03 0.03 15 1 -0.16 0.16 -0.17 -0.20 0.20 -0.21 -0.20 0.20 -0.21 16 1 0.17 0.16 0.16 -0.21 -0.20 -0.20 0.00 0.00 0.01 17 1 -0.16 -0.17 0.16 0.01 0.00 0.00 0.20 0.21 -0.20 40 41 42 T1 E E Frequencies -- 3187.8065 3188.6990 3188.6990 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6386 6.6502 6.6502 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 0.00 0.03 -0.03 0.00 0.02 0.02 -0.04 3 1 0.00 0.01 0.00 0.00 -0.01 0.01 -0.23 -0.23 0.24 4 1 0.21 -0.20 -0.20 -0.21 0.20 0.20 -0.12 0.12 0.10 5 1 0.20 -0.21 0.20 -0.19 0.21 -0.20 0.12 -0.13 0.11 6 6 0.03 -0.03 0.00 -0.03 0.03 0.00 -0.02 -0.02 -0.04 7 1 -0.20 0.21 0.20 0.19 -0.21 -0.20 -0.12 0.13 0.11 8 1 0.01 0.00 0.00 0.00 0.01 0.01 0.23 0.23 0.24 9 1 -0.21 0.20 -0.20 0.21 -0.20 0.20 0.12 -0.12 0.10 10 6 -0.03 -0.03 0.00 -0.03 -0.03 0.00 -0.02 0.02 0.04 11 1 0.21 0.20 -0.20 0.21 0.20 -0.20 0.12 0.12 -0.10 12 1 0.20 0.21 0.20 0.19 0.21 0.20 -0.12 -0.13 -0.11 13 1 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.23 -0.23 -0.24 14 6 0.03 0.03 0.00 0.03 0.03 0.00 0.02 -0.02 0.04 15 1 0.01 0.01 0.00 0.00 0.01 -0.01 -0.23 0.23 -0.24 16 1 -0.21 -0.20 -0.20 -0.21 -0.20 -0.20 -0.12 -0.12 -0.10 17 1 -0.20 -0.21 0.20 -0.19 -0.21 0.20 0.12 0.13 -0.11 43 44 45 T2 T2 T2 Frequencies -- 3193.5723 3193.5723 3193.5723 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6627 6.6627 6.6627 IR Inten -- 0.7960 0.7960 0.7960 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.04 -0.02 0.04 -0.02 -0.02 -0.02 -0.02 0.04 3 1 -0.13 -0.12 0.13 -0.10 -0.11 0.11 0.23 0.23 -0.24 4 1 0.10 -0.09 -0.10 -0.25 0.24 0.24 0.12 -0.12 -0.11 5 1 0.22 -0.23 0.21 -0.13 0.14 -0.14 -0.13 0.13 -0.12 6 6 -0.02 0.04 0.02 0.04 -0.02 0.02 0.02 0.02 0.04 7 1 0.22 -0.23 -0.22 -0.14 0.15 0.14 0.12 -0.12 -0.11 8 1 -0.13 -0.13 -0.14 -0.10 -0.11 -0.11 -0.23 -0.23 -0.24 9 1 0.10 -0.09 0.10 -0.25 0.24 -0.24 -0.13 0.13 -0.12 10 6 0.02 0.04 0.02 0.04 0.02 -0.02 -0.02 0.02 0.04 11 1 -0.14 -0.13 0.14 -0.23 -0.22 0.22 0.12 0.12 -0.11 12 1 -0.24 -0.25 -0.24 -0.09 -0.10 -0.10 -0.12 -0.12 -0.11 13 1 0.11 -0.10 -0.11 -0.13 0.14 0.14 0.23 -0.23 -0.24 14 6 0.02 0.04 -0.02 0.04 0.02 0.02 0.02 -0.02 0.04 15 1 0.11 -0.10 0.11 -0.12 0.13 -0.13 -0.23 0.23 -0.24 16 1 -0.14 -0.14 -0.14 -0.23 -0.22 -0.21 -0.12 -0.12 -0.12 17 1 -0.24 -0.25 0.24 -0.09 -0.10 0.10 0.12 0.12 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 -- 390.82855 390.82855 390.82855 X 0.16504 0.00000 0.98629 Y 0.98629 0.00000 -0.16504 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22162 0.22162 0.22162 Rotational constants (GHZ): 4.61773 4.61773 4.61773 Zero-point vibrational energy 431064.5 (Joules/Mol) 103.02689 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 274.44 423.09 423.09 423.09 520.90 (Kelvin) 520.90 656.79 656.79 656.79 1059.08 1354.05 1354.05 1354.05 1551.26 1551.26 1551.26 1704.72 1704.72 1878.91 1878.91 1878.91 2094.53 2094.53 2094.53 2140.31 2140.31 2140.31 2161.49 2161.49 2175.54 2204.88 2204.88 2204.88 4440.95 4440.95 4440.95 4452.88 4586.54 4586.54 4586.54 4587.82 4587.82 4594.83 4594.83 4594.83 Zero-point correction= 0.164184 (Hartree/Particle) Thermal correction to Energy= 0.170794 Thermal correction to Enthalpy= 0.171738 Thermal correction to Gibbs Free Energy= 0.137649 Sum of electronic and zero-point Energies= -214.017100 Sum of electronic and thermal Energies= -214.010490 Sum of electronic and thermal Enthalpies= -214.009546 Sum of electronic and thermal Free Energies= -214.043635 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.175 24.792 71.747 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.397 18.830 12.267 Vibration 1 0.634 1.853 2.221 Vibration 2 0.689 1.685 1.450 Vibration 3 0.689 1.685 1.450 Vibration 4 0.689 1.685 1.450 Vibration 5 0.736 1.550 1.113 Vibration 6 0.736 1.550 1.113 Vibration 7 0.815 1.347 0.776 Vibration 8 0.815 1.347 0.776 Vibration 9 0.815 1.347 0.776 Q Log10(Q) Ln(Q) Total Bot 0.485245D-63 -63.314039 -145.785963 Total V=0 0.160364D+13 12.205107 28.103298 Vib (Bot) 0.265559D-74 -74.575840 -171.717217 Vib (Bot) 1 0.104897D+01 0.020763 0.047809 Vib (Bot) 2 0.648873D+00 -0.187840 -0.432518 Vib (Bot) 3 0.648873D+00 -0.187840 -0.432518 Vib (Bot) 4 0.648873D+00 -0.187840 -0.432518 Vib (Bot) 5 0.505579D+00 -0.296211 -0.682051 Vib (Bot) 6 0.505579D+00 -0.296211 -0.682051 Vib (Bot) 7 0.373677D+00 -0.427504 -0.984365 Vib (Bot) 8 0.373677D+00 -0.427504 -0.984365 Vib (Bot) 9 0.373677D+00 -0.427504 -0.984365 Vib (V=0) 0.877621D+01 0.943307 2.172044 Vib (V=0) 1 0.166204D+01 0.220642 0.508046 Vib (V=0) 2 0.131917D+01 0.120300 0.277001 Vib (V=0) 3 0.131917D+01 0.120300 0.277001 Vib (V=0) 4 0.131917D+01 0.120300 0.277001 Vib (V=0) 5 0.121106D+01 0.083167 0.191498 Vib (V=0) 6 0.121106D+01 0.083167 0.191498 Vib (V=0) 7 0.112421D+01 0.050846 0.117078 Vib (V=0) 8 0.112421D+01 0.050846 0.117078 Vib (V=0) 9 0.112421D+01 0.050846 0.117078 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728861D+04 3.862645 8.894068 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000061877 0.000061877 0.000061877 3 1 -0.000039682 -0.000039682 0.000038131 4 1 0.000038131 -0.000039682 -0.000039682 5 1 -0.000039682 0.000038131 -0.000039682 6 6 -0.000061877 -0.000061877 0.000061877 7 1 0.000039682 -0.000038131 -0.000039682 8 1 0.000039682 0.000039682 0.000038131 9 1 -0.000038131 0.000039682 -0.000039682 10 6 -0.000061877 0.000061877 -0.000061877 11 1 -0.000038131 -0.000039682 0.000039682 12 1 0.000039682 0.000038131 0.000039682 13 1 0.000039682 -0.000039682 -0.000038131 14 6 0.000061877 -0.000061877 -0.000061877 15 1 -0.000039682 0.000039682 -0.000038131 16 1 0.000038131 0.000039682 0.000039682 17 1 -0.000039682 -0.000038131 0.000039682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061877 RMS 0.000044542 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 --- 0.00139 0.00349 0.00349 0.00349 0.01079 Eigenvalues --- 0.01079 0.01719 0.01719 0.01719 0.05298 Eigenvalues --- 0.06390 0.06390 0.06390 0.06877 0.06877 Eigenvalues --- 0.06877 0.07912 0.07912 0.10826 0.10826 Eigenvalues --- 0.10826 0.11217 0.11217 0.11217 0.13251 Eigenvalues --- 0.13251 0.19579 0.19579 0.19579 0.23929 Eigenvalues --- 0.42158 0.42158 0.42158 0.61835 0.67083 Eigenvalues --- 0.67083 0.67083 0.77867 0.77867 0.77867 Eigenvalues --- 0.90592 0.90592 0.90592 0.94055 0.94055 Angle between quadratic step and forces= 21.52 degrees. ClnCor: largest displacement from symmetrization is 5.76D-12 for atom 9. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.64676 0.00006 0.00000 0.00008 0.00008 1.64684 Y2 1.64676 0.00006 0.00000 0.00008 0.00008 1.64684 Z2 1.64676 0.00006 0.00000 0.00008 0.00008 1.64684 X3 2.82767 -0.00004 0.00000 -0.00007 -0.00007 2.82760 Y3 2.82767 -0.00004 0.00000 -0.00007 -0.00007 2.82760 Z3 0.44020 0.00004 0.00000 0.00012 0.00012 0.44033 X4 0.44020 0.00004 0.00000 0.00012 0.00012 0.44033 Y4 2.82767 -0.00004 0.00000 -0.00007 -0.00007 2.82760 Z4 2.82767 -0.00004 0.00000 -0.00007 -0.00007 2.82760 X5 2.82767 -0.00004 0.00000 -0.00007 -0.00007 2.82760 Y5 0.44020 0.00004 0.00000 0.00012 0.00012 0.44033 Z5 2.82767 -0.00004 0.00000 -0.00007 -0.00007 2.82760 X6 -1.64676 -0.00006 0.00000 -0.00008 -0.00008 -1.64684 Y6 -1.64676 -0.00006 0.00000 -0.00008 -0.00008 -1.64684 Z6 1.64676 0.00006 0.00000 0.00008 0.00008 1.64684 X7 -2.82767 0.00004 0.00000 0.00007 0.00007 -2.82760 Y7 -0.44020 -0.00004 0.00000 -0.00012 -0.00012 -0.44033 Z7 2.82767 -0.00004 0.00000 -0.00007 -0.00007 2.82760 X8 -2.82767 0.00004 0.00000 0.00007 0.00007 -2.82760 Y8 -2.82767 0.00004 0.00000 0.00007 0.00007 -2.82760 Z8 0.44020 0.00004 0.00000 0.00012 0.00012 0.44033 X9 -0.44020 -0.00004 0.00000 -0.00012 -0.00012 -0.44033 Y9 -2.82767 0.00004 0.00000 0.00007 0.00007 -2.82760 Z9 2.82767 -0.00004 0.00000 -0.00007 -0.00007 2.82760 X10 -1.64676 -0.00006 0.00000 -0.00008 -0.00008 -1.64684 Y10 1.64676 0.00006 0.00000 0.00008 0.00008 1.64684 Z10 -1.64676 -0.00006 0.00000 -0.00008 -0.00008 -1.64684 X11 -0.44020 -0.00004 0.00000 -0.00012 -0.00012 -0.44033 Y11 2.82767 -0.00004 0.00000 -0.00007 -0.00007 2.82760 Z11 -2.82767 0.00004 0.00000 0.00007 0.00007 -2.82760 X12 -2.82767 0.00004 0.00000 0.00007 0.00007 -2.82760 Y12 0.44020 0.00004 0.00000 0.00012 0.00012 0.44033 Z12 -2.82767 0.00004 0.00000 0.00007 0.00007 -2.82760 X13 -2.82767 0.00004 0.00000 0.00007 0.00007 -2.82760 Y13 2.82767 -0.00004 0.00000 -0.00007 -0.00007 2.82760 Z13 -0.44020 -0.00004 0.00000 -0.00012 -0.00012 -0.44033 X14 1.64676 0.00006 0.00000 0.00008 0.00008 1.64684 Y14 -1.64676 -0.00006 0.00000 -0.00008 -0.00008 -1.64684 Z14 -1.64676 -0.00006 0.00000 -0.00008 -0.00008 -1.64684 X15 2.82767 -0.00004 0.00000 -0.00007 -0.00007 2.82760 Y15 -2.82767 0.00004 0.00000 0.00007 0.00007 -2.82760 Z15 -0.44020 -0.00004 0.00000 -0.00012 -0.00012 -0.44033 X16 0.44020 0.00004 0.00000 0.00012 0.00012 0.44033 Y16 -2.82767 0.00004 0.00000 0.00007 0.00007 -2.82760 Z16 -2.82767 0.00004 0.00000 0.00007 0.00007 -2.82760 X17 2.82767 -0.00004 0.00000 -0.00007 -0.00007 2.82760 Y17 -0.44020 -0.00004 0.00000 -0.00012 -0.00012 -0.44033 Z17 -2.82767 0.00004 0.00000 0.00007 0.00007 -2.82760 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000124 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-8.940946D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-027|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| LJ4717|23-May-2019|0||# freq rb3lyp/6-31g(d,p) pop=(nbo,full) geom=con nectivity integral=grid=ultrafine||Title Card Required||1,1|N,0.,0.,0. |C,0.871427,0.871427,0.871427|H,1.496336,1.496336,0.232946|H,0.232946, 1.496336,1.496336|H,1.496336,0.232946,1.496336|C,-0.871427,-0.871427,0 .871427|H,-1.496336,-0.232946,1.496336|H,-1.496336,-1.496336,0.232946| H,-0.232946,-1.496336,1.496336|C,-0.871427,0.871427,-0.871427|H,-0.232 946,1.496336,-1.496336|H,-1.496336,0.232946,-1.496336|H,-1.496336,1.49 6336,-0.232946|C,0.871427,-0.871427,-0.871427|H,1.496336,-1.496336,-0. 232946|H,0.232946,-1.496336,-1.496336|H,1.496336,-0.232946,-1.496336|| Version=EM64W-G09RevD.01|State=1-A1|HF=-214.1812841|RMSD=7.757e-010|RM SF=4.454e-005|ZeroPoint=0.1641838|Thermal=0.170794|Dipole=0.,0.,0.|Dip oleDeriv=-0.3628109,0.,0.,0.,-0.3628109,0.,0.,0.,-0.3628109,0.1908733, 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THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 17:14:44 2019.