Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14452. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 09-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vc2217\Desktop\3RDYEARLAB\VC_NCH3_FREQ.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87147 0.87147 0.87147 H 1.49634 0.23309 1.49634 H 1.49634 1.49634 0.23309 H 0.23309 1.49634 1.49634 C -0.87147 -0.87147 0.87147 H -1.49634 -0.23309 1.49634 H -1.49634 -1.49634 0.23309 H -0.23309 -1.49634 1.49634 C -0.87147 0.87147 -0.87147 H -0.23309 1.49634 -1.49634 H -1.49634 0.23309 -1.49634 H -1.49634 1.49634 -0.23309 C 0.87147 -0.87147 -0.87147 H 1.49634 -0.23309 -1.49634 H 1.49634 -1.49634 -0.23309 H 0.23309 -1.49634 -1.49634 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871469 0.871469 0.871469 2 1 0 1.496339 0.233085 1.496339 3 1 0 1.496339 1.496339 0.233085 4 1 0 0.233085 1.496339 1.496339 5 6 0 -0.871469 -0.871469 0.871469 6 1 0 -1.496339 -0.233085 1.496339 7 1 0 -1.496339 -1.496339 0.233085 8 1 0 -0.233085 -1.496339 1.496339 9 6 0 -0.871469 0.871469 -0.871469 10 1 0 -0.233085 1.496339 -1.496339 11 1 0 -1.496339 0.233085 -1.496339 12 1 0 -1.496339 1.496339 -0.233085 13 6 0 0.871469 -0.871469 -0.871469 14 1 0 1.496339 -0.233085 -1.496339 15 1 0 1.496339 -1.496339 -0.233085 16 1 0 0.233085 -1.496339 -1.496339 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090165 1.786511 0.000000 4 H 1.090165 1.786511 1.786511 0.000000 5 C 2.464887 2.686451 3.408895 2.686451 0.000000 6 H 2.686451 3.028768 3.680060 2.445775 1.090165 7 H 3.408895 3.680060 4.232286 3.680060 1.090165 8 H 2.686451 2.445775 3.680060 3.028768 1.090165 9 C 2.464887 3.408895 2.686451 2.686451 2.464887 10 H 2.686451 3.680060 2.445775 3.028768 3.408895 11 H 3.408895 4.232286 3.680060 3.680060 2.686451 12 H 2.686451 3.680060 3.028768 2.445775 2.686451 13 C 2.464887 2.686451 2.686451 3.408895 2.464887 14 H 2.686451 3.028768 2.445775 3.680060 3.408895 15 H 2.686451 2.445775 3.028768 3.680060 2.686451 16 H 3.408895 3.680060 3.680060 4.232286 2.686451 17 N 1.509429 2.128941 2.128941 2.128941 1.509429 6 7 8 9 10 6 H 0.000000 7 H 1.786511 0.000000 8 H 1.786511 1.786511 0.000000 9 C 2.686451 2.686451 3.408895 0.000000 10 H 3.680060 3.680060 4.232286 1.090165 0.000000 11 H 3.028768 2.445775 3.680060 1.090165 1.786511 12 H 2.445775 3.028768 3.680060 1.090165 1.786511 13 C 3.408895 2.686451 2.686451 2.464887 2.686451 14 H 4.232286 3.680060 3.680060 2.686451 2.445775 15 H 3.680060 3.028768 2.445775 3.408895 3.680060 16 H 3.680060 2.445775 3.028768 2.686451 3.028768 17 N 2.128941 2.128941 2.128941 1.509429 2.128941 11 12 13 14 15 11 H 0.000000 12 H 1.786511 0.000000 13 C 2.686451 3.408895 0.000000 14 H 3.028768 3.680060 1.090165 0.000000 15 H 3.680060 4.232286 1.090165 1.786511 0.000000 16 H 2.445775 3.680060 1.090165 1.786511 1.786511 17 N 2.128941 2.128941 1.509429 2.128941 2.128941 16 17 16 H 0.000000 17 N 2.128941 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871469 0.871469 0.871469 2 1 0 1.496339 0.233085 1.496339 3 1 0 1.496339 1.496339 0.233085 4 1 0 0.233085 1.496339 1.496339 5 6 0 -0.871469 -0.871469 0.871469 6 1 0 -1.496339 -0.233085 1.496339 7 1 0 -1.496339 -1.496339 0.233085 8 1 0 -0.233085 -1.496339 1.496339 9 6 0 -0.871469 0.871469 -0.871469 10 1 0 -0.233085 1.496339 -1.496339 11 1 0 -1.496339 0.233085 -1.496339 12 1 0 -1.496339 1.496339 -0.233085 13 6 0 0.871469 -0.871469 -0.871469 14 1 0 1.496339 -0.233085 -1.496339 15 1 0 1.496339 -1.496339 -0.233085 16 1 0 0.233085 -1.496339 -1.496339 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174066 4.6174066 4.6174066 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 213.0894937470 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181326717 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52708985. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.60D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.93D-04 4.58D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.14D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.77D-09 2.60D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.11D-11 1.06D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.43D-14 4.44D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64881 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19646 -0.92556 -0.92556 -0.92556 -0.80747 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13305 -0.06863 -0.06662 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01163 -0.01163 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29160 0.29160 0.29160 0.29675 Alpha virt. eigenvalues -- 0.29675 0.37127 0.44842 0.44842 0.44842 Alpha virt. eigenvalues -- 0.54820 0.54820 0.54820 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67852 0.67852 0.67852 0.67963 Alpha virt. eigenvalues -- 0.72996 0.73115 0.73115 0.73115 0.73824 Alpha virt. eigenvalues -- 0.73824 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27494 1.27494 1.27494 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58813 1.61879 1.61879 Alpha virt. eigenvalues -- 1.61879 1.63900 1.63900 1.69269 1.69269 Alpha virt. eigenvalues -- 1.69269 1.82227 1.82227 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86854 1.86854 1.86854 1.90597 1.91321 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92363 1.92363 2.10496 Alpha virt. eigenvalues -- 2.10496 2.10496 2.21820 2.21820 2.21820 Alpha virt. eigenvalues -- 2.40719 2.40719 2.44142 2.44142 2.44142 Alpha virt. eigenvalues -- 2.47240 2.47841 2.47841 2.47841 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71266 2.71266 2.75276 Alpha virt. eigenvalues -- 2.75276 2.75276 2.95982 3.03760 3.03760 Alpha virt. eigenvalues -- 3.03760 3.20525 3.20525 3.20525 3.23325 Alpha virt. eigenvalues -- 3.23325 3.23325 3.32452 3.32452 3.96312 Alpha virt. eigenvalues -- 4.31128 4.33172 4.33172 4.33172 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64881 -10.41436 -10.41436 -10.41436 -10.41434 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 4 2PY -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 5 2PZ -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00002 0.00160 0.00002 -0.00018 8 3PY 0.00004 0.00002 0.00002 0.00160 -0.00018 9 3PZ 0.00004 0.00160 0.00002 0.00002 -0.00018 10 4XX 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 11 4YY 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 12 4ZZ 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 13 4XY 0.00010 0.00003 -0.00008 -0.00008 0.00001 14 4XZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 15 4YZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 16 2 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 17 2S -0.00004 0.00096 0.00096 0.00196 0.00108 18 3PX 0.00004 0.00009 -0.00002 0.00002 0.00004 19 3PY 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 20 3PZ 0.00004 -0.00002 0.00009 0.00002 0.00004 21 3 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 22 2S -0.00004 0.00196 0.00096 0.00096 0.00108 23 3PX 0.00004 0.00002 -0.00002 0.00009 0.00004 24 3PY 0.00004 0.00002 0.00009 -0.00002 0.00004 25 3PZ 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 26 4 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 27 2S -0.00004 0.00096 0.00196 0.00096 0.00108 28 3PX 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 29 3PY 0.00004 0.00009 0.00002 -0.00002 0.00004 30 3PZ 0.00004 -0.00002 0.00002 0.00009 0.00004 31 5 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 32 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 33 2PX 0.00016 0.00021 -0.00037 -0.00021 0.00021 34 2PY 0.00016 0.00021 -0.00021 -0.00037 0.00021 35 2PZ -0.00016 -0.00037 0.00021 0.00021 -0.00021 36 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 37 3PX -0.00004 -0.00002 0.00160 0.00002 0.00018 38 3PY -0.00004 -0.00002 0.00002 0.00160 0.00018 39 3PZ 0.00004 0.00160 -0.00002 -0.00002 -0.00018 40 4XX 0.00010 -0.00436 0.00445 0.00436 -0.00457 41 4YY 0.00010 -0.00436 0.00436 0.00445 -0.00457 42 4ZZ 0.00010 -0.00445 0.00436 0.00436 -0.00457 43 4XY 0.00010 0.00003 0.00008 0.00008 0.00001 44 4XZ -0.00010 0.00008 -0.00008 0.00003 -0.00001 45 4YZ -0.00010 0.00008 0.00003 -0.00008 -0.00001 46 6 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 47 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 48 3PX -0.00004 -0.00009 -0.00002 0.00002 -0.00004 49 3PY -0.00002 0.00008 -0.00008 -0.00011 0.00003 50 3PZ 0.00004 -0.00002 -0.00009 -0.00002 0.00004 51 7 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 52 2S -0.00004 0.00196 -0.00096 -0.00096 0.00108 53 3PX -0.00004 -0.00002 -0.00002 0.00009 -0.00004 54 3PY -0.00004 -0.00002 0.00009 -0.00002 -0.00004 55 3PZ 0.00002 -0.00011 0.00008 0.00008 -0.00003 56 8 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 57 2S -0.00004 0.00096 -0.00196 -0.00096 0.00108 58 3PX -0.00002 0.00008 -0.00011 -0.00008 0.00003 59 3PY -0.00004 -0.00009 0.00002 -0.00002 -0.00004 60 3PZ 0.00004 -0.00002 -0.00002 -0.00009 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0.20942 -0.32001 0.01326 115 3PZ 0.19119 -0.26638 -0.19119 0.34483 -0.02162 116 16 H 1S -0.22530 -0.22530 -0.36255 0.21627 0.32566 117 2S -0.14619 -0.14619 -0.22210 0.18573 0.27967 118 3PX -0.19119 -0.19119 -0.26638 0.19114 0.28782 119 3PY -0.22312 -0.20942 -0.27545 0.18281 0.26299 120 3PZ -0.20942 -0.22312 -0.27545 0.17149 0.27051 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.02404 0.00000 0.00000 124 2PY 0.02404 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.02404 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.51095 0.00000 0.00000 128 3PY -0.51095 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 -0.51095 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.10234 0.15411 131 4YY 0.00000 0.00000 0.00000 0.08229 -0.16569 132 4ZZ 0.00000 0.00000 0.00000 -0.18464 0.01158 133 4XY 0.00000 -0.27765 0.00000 0.00000 0.00000 134 4XZ -0.27765 0.00000 0.00000 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0.02592 0.01813 0.01813 -0.00027 117 2S 0.02314 0.02132 0.01517 0.01517 -0.00003 118 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 119 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 120 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 121 17 N 1S 0.00086 -0.00006 -0.00006 -0.00006 0.00000 122 2S -0.01291 0.00068 0.00068 0.00068 0.00014 123 2PX 0.00318 -0.00147 0.00311 0.00311 -0.00031 124 2PY 0.00318 0.00311 -0.00147 0.00311 0.00026 125 2PZ 0.00318 0.00311 0.00311 -0.00147 0.00026 126 3S -0.04567 0.00174 0.00174 0.00174 0.00061 127 3PX 0.00204 -0.00500 0.00451 0.00451 -0.00079 128 3PY 0.00204 0.00451 -0.00500 0.00451 0.00053 129 3PZ 0.00204 0.00451 0.00451 -0.00500 0.00053 130 4XX 0.00042 -0.00074 0.00054 0.00054 -0.00001 131 4YY 0.00042 0.00054 -0.00074 0.00054 0.00000 132 4ZZ 0.00042 0.00054 0.00054 -0.00074 0.00000 133 4XY 0.00041 0.00001 0.00001 0.00027 0.00000 134 4XZ 0.00041 0.00001 0.00027 0.00001 0.00000 135 4YZ 0.00041 0.00027 0.00001 0.00001 -0.00004 101 102 103 104 105 101 4YY 0.00056 102 4ZZ 0.00007 0.00056 103 4XY 0.00000 0.00000 0.00150 104 4XZ 0.00000 0.00000 0.00000 0.00150 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 106 14 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 107 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 108 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 109 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 110 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 111 15 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 112 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 113 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 114 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 115 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 116 16 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 117 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 118 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 119 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 120 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 121 17 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00061 0.00061 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 107 108 109 110 106 14 H 1S 0.21393 107 2S 0.09195 0.10132 108 3PX 0.00000 0.00000 0.00026 109 3PY 0.00000 0.00000 0.00000 0.00021 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 111 15 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 112 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 115 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 117 2S -0.00527 -0.01262 0.00009 0.00008 0.00000 118 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09195 0.10132 113 3PX 0.00000 0.00000 0.00026 114 3PY 0.00000 0.00000 0.00000 0.00026 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 116 16 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 117 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 118 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09195 0.10132 118 3PX 0.00000 0.00000 0.00021 119 3PY 0.00000 0.00000 0.00000 0.00026 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40080 123 2PX 0.00000 0.00000 0.53111 124 2PY 0.00000 0.00000 0.00000 0.53111 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53111 126 3S -0.03896 0.38779 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15966 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15966 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15966 130 4XX -0.00068 -0.00460 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00460 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64203 127 3PX 0.00000 0.18064 128 3PY 0.00000 0.00000 0.18064 129 3PZ 0.00000 0.00000 0.00000 0.18064 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00118 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00006 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00006 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00118 132 4ZZ -0.00006 0.00118 133 4XY 0.00000 0.00000 0.00136 134 4XZ 0.00000 0.00000 0.00000 0.00136 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.69695 4 2PY 0.69695 5 2PZ 0.69695 6 3S 0.60777 7 3PX 0.27019 8 3PY 0.27019 9 3PZ 0.27019 10 4XX -0.01203 11 4YY -0.01203 12 4ZZ -0.01203 13 4XY 0.01189 14 4XZ 0.01189 15 4YZ 0.01189 16 2 H 1S 0.52576 17 2S 0.28072 18 3PX 0.00421 19 3PY 0.00345 20 3PZ 0.00421 21 3 H 1S 0.52576 22 2S 0.28072 23 3PX 0.00421 24 3PY 0.00421 25 3PZ 0.00345 26 4 H 1S 0.52576 27 2S 0.28072 28 3PX 0.00345 29 3PY 0.00421 30 3PZ 0.00421 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69695 34 2PY 0.69695 35 2PZ 0.69695 36 3S 0.60777 37 3PX 0.27019 38 3PY 0.27019 39 3PZ 0.27019 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01189 44 4XZ 0.01189 45 4YZ 0.01189 46 6 H 1S 0.52576 47 2S 0.28072 48 3PX 0.00421 49 3PY 0.00345 50 3PZ 0.00421 51 7 H 1S 0.52576 52 2S 0.28072 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52576 57 2S 0.28072 58 3PX 0.00345 59 3PY 0.00421 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69695 64 2PY 0.69695 65 2PZ 0.69695 66 3S 0.60777 67 3PX 0.27019 68 3PY 0.27019 69 3PZ 0.27019 70 4XX -0.01203 71 4YY -0.01203 72 4ZZ -0.01203 73 4XY 0.01189 74 4XZ 0.01189 75 4YZ 0.01189 76 10 H 1S 0.52576 77 2S 0.28072 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52576 82 2S 0.28072 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52576 87 2S 0.28072 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.69695 94 2PY 0.69695 95 2PZ 0.69695 96 3S 0.60777 97 3PX 0.27019 98 3PY 0.27019 99 3PZ 0.27019 100 4XX -0.01203 101 4YY -0.01203 102 4ZZ -0.01203 103 4XY 0.01189 104 4XZ 0.01189 105 4YZ 0.01189 106 14 H 1S 0.52576 107 2S 0.28072 108 3PX 0.00421 109 3PY 0.00345 110 3PZ 0.00421 111 15 H 1S 0.52576 112 2S 0.28072 113 3PX 0.00421 114 3PY 0.00421 115 3PZ 0.00345 116 16 H 1S 0.52576 117 2S 0.28072 118 3PX 0.00345 119 3PY 0.00421 120 3PZ 0.00421 121 17 N 1S 1.99176 122 2S 0.77960 123 2PX 0.82470 124 2PY 0.82470 125 2PZ 0.82470 126 3S 0.88667 127 3PX 0.41438 128 3PY 0.41438 129 3PZ 0.41438 130 4XX -0.00508 131 4YY -0.00508 132 4ZZ -0.00508 133 4XY 0.01243 134 4XZ 0.01243 135 4YZ 0.01243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928668 0.390119 0.390119 0.390119 -0.045900 -0.002989 2 H 0.390119 0.499868 -0.023037 -0.023037 -0.002989 -0.000389 3 H 0.390119 -0.023037 0.499868 -0.023037 0.003862 0.000011 4 H 0.390119 -0.023037 -0.023037 0.499868 -0.002989 0.003155 5 C -0.045900 -0.002989 0.003862 -0.002989 4.928668 0.390119 6 H -0.002989 -0.000389 0.000011 0.003155 0.390119 0.499868 7 H 0.003862 0.000011 -0.000192 0.000011 0.390119 -0.023037 8 H -0.002989 0.003155 0.000011 -0.000389 0.390119 -0.023037 9 C -0.045900 0.003862 -0.002989 -0.002989 -0.045900 -0.002989 10 H -0.002989 0.000011 0.003155 -0.000389 0.003862 0.000011 11 H 0.003862 -0.000192 0.000011 0.000011 -0.002989 -0.000389 12 H -0.002989 0.000011 -0.000389 0.003155 -0.002989 0.003155 13 C -0.045900 -0.002989 -0.002989 0.003862 -0.045900 0.003862 14 H -0.002989 -0.000389 0.003155 0.000011 0.003862 -0.000192 15 H -0.002989 0.003155 -0.000389 0.000011 -0.002989 0.000011 16 H 0.003862 0.000011 0.000011 -0.000192 -0.002989 0.000011 17 N 0.240666 -0.028834 -0.028834 -0.028834 0.240666 -0.028834 7 8 9 10 11 12 1 C 0.003862 -0.002989 -0.045900 -0.002989 0.003862 -0.002989 2 H 0.000011 0.003155 0.003862 0.000011 -0.000192 0.000011 3 H -0.000192 0.000011 -0.002989 0.003155 0.000011 -0.000389 4 H 0.000011 -0.000389 -0.002989 -0.000389 0.000011 0.003155 5 C 0.390119 0.390119 -0.045900 0.003862 -0.002989 -0.002989 6 H -0.023037 -0.023037 -0.002989 0.000011 -0.000389 0.003155 7 H 0.499868 -0.023037 -0.002989 0.000011 0.003155 -0.000389 8 H -0.023037 0.499868 0.003862 -0.000192 0.000011 0.000011 9 C -0.002989 0.003862 4.928668 0.390119 0.390119 0.390119 10 H 0.000011 -0.000192 0.390119 0.499868 -0.023037 -0.023037 11 H 0.003155 0.000011 0.390119 -0.023037 0.499868 -0.023037 12 H -0.000389 0.000011 0.390119 -0.023037 -0.023037 0.499868 13 C -0.002989 -0.002989 -0.045900 -0.002989 -0.002989 0.003862 14 H 0.000011 0.000011 -0.002989 0.003155 -0.000389 0.000011 15 H -0.000389 0.003155 0.003862 0.000011 0.000011 -0.000192 16 H 0.003155 -0.000389 -0.002989 -0.000389 0.003155 0.000011 17 N -0.028834 -0.028834 0.240666 -0.028834 -0.028834 -0.028834 13 14 15 16 17 1 C -0.045900 -0.002989 -0.002989 0.003862 0.240666 2 H -0.002989 -0.000389 0.003155 0.000011 -0.028834 3 H -0.002989 0.003155 -0.000389 0.000011 -0.028834 4 H 0.003862 0.000011 0.000011 -0.000192 -0.028834 5 C -0.045900 0.003862 -0.002989 -0.002989 0.240666 6 H 0.003862 -0.000192 0.000011 0.000011 -0.028834 7 H -0.002989 0.000011 -0.000389 0.003155 -0.028834 8 H -0.002989 0.000011 0.003155 -0.000389 -0.028834 9 C -0.045900 -0.002989 0.003862 -0.002989 0.240666 10 H -0.002989 0.003155 0.000011 -0.000389 -0.028834 11 H -0.002989 -0.000389 0.000011 0.003155 -0.028834 12 H 0.003862 0.000011 -0.000192 0.000011 -0.028834 13 C 4.928668 0.390119 0.390119 0.390119 0.240666 14 H 0.390119 0.499868 -0.023037 -0.023037 -0.028834 15 H 0.390119 -0.023037 0.499868 -0.023037 -0.028834 16 H 0.390119 -0.023037 -0.023037 0.499868 -0.028834 17 N 0.240666 -0.028834 -0.028834 -0.028834 6.780655 Mulliken charges: 1 1 C -0.195639 2 H 0.181655 3 H 0.181655 4 H 0.181655 5 C -0.195639 6 H 0.181655 7 H 0.181655 8 H 0.181655 9 C -0.195639 10 H 0.181655 11 H 0.181655 12 H 0.181655 13 C -0.195639 14 H 0.181655 15 H 0.181655 16 H 0.181655 17 N -0.397306 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349327 5 C 0.349327 9 C 0.349327 13 C 0.349327 17 N -0.397306 APT charges: 1 1 C 0.190523 2 H 0.049957 3 H 0.049957 4 H 0.049957 5 C 0.190523 6 H 0.049957 7 H 0.049957 8 H 0.049957 9 C 0.190523 10 H 0.049957 11 H 0.049957 12 H 0.049957 13 C 0.190523 14 H 0.049957 15 H 0.049957 16 H 0.049957 17 N -0.361576 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340394 5 C 0.340394 9 C 0.340394 13 C 0.340394 17 N -0.361576 Electronic spatial extent (au): = 447.1228 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= -25.8372 YY= -25.8372 ZZ= -25.8372 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= 0.9868 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0898 YYYY= -181.0898 ZZZZ= -181.0898 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9813 XXZZ= -53.9813 YYZZ= -53.9813 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130894937470D+02 E-N=-9.116391122868D+02 KE= 2.120116321577D+02 Symmetry A KE= 8.621750752419D+01 Symmetry B1 KE= 4.193137487782D+01 Symmetry B2 KE= 4.193137487782D+01 Symmetry B3 KE= 4.193137487782D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648807 21.960534 2 (T2)--O -10.414357 15.884879 3 (T2)--O -10.414357 15.884879 4 (T2)--O -10.414357 15.884879 5 (A1)--O -10.414339 15.880949 6 (A1)--O -1.196456 1.779430 7 (T2)--O -0.925559 1.425078 8 (T2)--O -0.925559 1.425078 9 (T2)--O -0.925559 1.425078 10 (A1)--O -0.807467 1.477476 11 (T2)--O -0.698970 1.209785 12 (T2)--O -0.698970 1.209785 13 (T2)--O -0.698970 1.209785 14 (E)--O -0.622470 1.005183 15 (E)--O -0.622470 1.005183 16 (T1)--O -0.580342 1.123510 17 (T1)--O -0.580342 1.123510 18 (T1)--O -0.580342 1.123510 19 (T2)--O -0.579341 1.322435 20 (T2)--O -0.579341 1.322435 21 (T2)--O -0.579341 1.322435 22 (A1)--V -0.133050 1.097777 23 (A1)--V -0.068631 1.893810 24 (T2)--V -0.066621 1.237191 25 (T2)--V -0.066621 1.237191 26 (T2)--V -0.066621 1.237191 27 (T2)--V -0.026322 1.422660 28 (T2)--V -0.026322 1.422660 29 (T2)--V -0.026322 1.422660 30 (E)--V -0.011633 0.925505 31 (E)--V -0.011633 0.925505 32 (T2)--V -0.004266 1.250746 33 (T2)--V -0.004266 1.250746 34 (T2)--V -0.004266 1.250746 35 (T1)--V 0.038871 1.082431 36 (T1)--V 0.038871 1.082431 37 (T1)--V 0.038871 1.082431 38 (T2)--V 0.291599 1.860644 39 (T2)--V 0.291599 1.860644 40 (T2)--V 0.291599 1.860644 41 (E)--V 0.296752 1.612316 42 (E)--V 0.296752 1.612316 43 (A1)--V 0.371271 2.562283 44 (T2)--V 0.448420 1.799541 45 (T2)--V 0.448420 1.799541 46 (T2)--V 0.448420 1.799541 47 (T2)--V 0.548202 2.690442 48 (T2)--V 0.548202 2.690442 49 (T2)--V 0.548202 2.690442 50 (T1)--V 0.624804 2.184675 51 (T1)--V 0.624804 2.184675 52 (T1)--V 0.624804 2.184675 53 (T1)--V 0.678518 2.038873 54 (T1)--V 0.678518 2.038873 55 (T1)--V 0.678518 2.038873 56 (A1)--V 0.679628 2.464811 57 (A1)--V 0.729962 2.008850 58 (T2)--V 0.731152 2.542635 59 (T2)--V 0.731152 2.542635 60 (T2)--V 0.731152 2.542635 61 (E)--V 0.738235 2.409613 62 (E)--V 0.738235 2.409613 63 (T2)--V 0.779156 2.515046 64 (T2)--V 0.779156 2.515046 65 (T2)--V 0.779156 2.515046 66 (E)--V 1.035900 2.366864 67 (E)--V 1.035900 2.366864 68 (T2)--V 1.274942 2.475849 69 (T2)--V 1.274942 2.475849 70 (T2)--V 1.274942 2.475849 71 (T1)--V 1.302853 2.559926 72 (T1)--V 1.302853 2.559926 73 (T1)--V 1.302853 2.559926 74 (A1)--V 1.588132 3.270525 75 (T2)--V 1.618786 3.118208 76 (T2)--V 1.618786 3.118208 77 (T2)--V 1.618786 3.118208 78 (E)--V 1.638999 2.948482 79 (E)--V 1.638999 2.948482 80 (T2)--V 1.692692 3.372729 81 (T2)--V 1.692692 3.372729 82 (T2)--V 1.692692 3.372729 83 (T1)--V 1.822270 2.892477 84 (T1)--V 1.822270 2.892477 85 (T1)--V 1.822270 2.892477 86 (A2)--V 1.836604 2.834263 87 (T2)--V 1.868540 3.234730 88 (T2)--V 1.868540 3.234730 89 (T2)--V 1.868540 3.234730 90 (A1)--V 1.905969 3.698711 91 (T1)--V 1.913214 3.202567 92 (T1)--V 1.913214 3.202567 93 (T1)--V 1.913214 3.202567 94 (E)--V 1.923634 3.138787 95 (E)--V 1.923634 3.138787 96 (T2)--V 2.104963 3.465574 97 (T2)--V 2.104963 3.465574 98 (T2)--V 2.104963 3.465574 99 (T1)--V 2.218202 3.347313 100 (T1)--V 2.218202 3.347313 101 (T1)--V 2.218202 3.347313 102 (E)--V 2.407190 3.679662 103 (E)--V 2.407190 3.679662 104 (T2)--V 2.441417 3.628038 105 (T2)--V 2.441417 3.628038 106 (T2)--V 2.441417 3.628038 107 (A1)--V 2.472399 3.568724 108 (T2)--V 2.478413 3.769032 109 (T2)--V 2.478413 3.769032 110 (T2)--V 2.478413 3.769032 111 (T1)--V 2.664088 3.788460 112 (T1)--V 2.664088 3.788460 113 (T1)--V 2.664088 3.788460 114 (E)--V 2.712656 4.020597 115 (E)--V 2.712656 4.020597 116 (T2)--V 2.752758 4.201800 117 (T2)--V 2.752758 4.201800 118 (T2)--V 2.752758 4.201800 119 (A1)--V 2.959824 4.909515 120 (T2)--V 3.037597 4.951362 121 (T2)--V 3.037597 4.951362 122 (T2)--V 3.037597 4.951362 123 (T1)--V 3.205248 5.056633 124 (T1)--V 3.205248 5.056633 125 (T1)--V 3.205248 5.056633 126 (T2)--V 3.233249 5.099069 127 (T2)--V 3.233249 5.099069 128 (T2)--V 3.233249 5.099069 129 (E)--V 3.324517 5.147177 130 (E)--V 3.324517 5.147177 131 (A1)--V 3.963120 10.541287 132 (A1)--V 4.311283 10.095451 133 (T2)--V 4.331718 10.115426 134 (T2)--V 4.331718 10.115426 135 (T2)--V 4.331718 10.115426 Total kinetic energy from orbitals= 2.120116321577D+02 Exact polarizability: 47.616 0.000 47.616 0.000 0.000 47.616 Approx polarizability: 63.539 0.000 63.539 0.000 0.000 63.539 ******************************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 C 1 S Cor( 1S) 1.99947 -10.29166 2 C 1 S Val( 2S) 1.11517 -0.47638 3 C 1 S Ryd( 3S) 0.00132 1.10831 4 C 1 S Ryd( 4S) 0.00001 4.13169 5 C 1 px Val( 2p) 1.11811 -0.28836 6 C 1 px Ryd( 3p) 0.00313 0.48239 7 C 1 py Val( 2p) 1.11811 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48239 9 C 1 pz Val( 2p) 1.11811 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48239 11 C 1 dxy Ryd( 3d) 0.00114 2.26506 12 C 1 dxz Ryd( 3d) 0.00114 2.26506 13 C 1 dyz Ryd( 3d) 0.00114 2.26506 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85423 15 C 1 dz2 Ryd( 3d) 0.00017 1.85423 16 H 2 S Val( 1S) 0.72992 -0.09191 17 H 2 S Ryd( 2S) 0.00050 0.47455 18 H 2 px Ryd( 2p) 0.00019 2.37460 19 H 2 py Ryd( 2p) 0.00012 2.35337 20 H 2 pz Ryd( 2p) 0.00019 2.37460 21 H 3 S Val( 1S) 0.72992 -0.09191 22 H 3 S Ryd( 2S) 0.00050 0.47455 23 H 3 px Ryd( 2p) 0.00019 2.37460 24 H 3 py Ryd( 2p) 0.00019 2.37460 25 H 3 pz Ryd( 2p) 0.00012 2.35337 26 H 4 S Val( 1S) 0.72992 -0.09191 27 H 4 S Ryd( 2S) 0.00050 0.47455 28 H 4 px Ryd( 2p) 0.00012 2.35337 29 H 4 py Ryd( 2p) 0.00019 2.37460 30 H 4 pz Ryd( 2p) 0.00019 2.37460 31 C 5 S Cor( 1S) 1.99947 -10.29166 32 C 5 S Val( 2S) 1.11517 -0.47638 33 C 5 S Ryd( 3S) 0.00132 1.10831 34 C 5 S Ryd( 4S) 0.00001 4.13169 35 C 5 px Val( 2p) 1.11811 -0.28836 36 C 5 px Ryd( 3p) 0.00313 0.48239 37 C 5 py Val( 2p) 1.11811 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48239 39 C 5 pz Val( 2p) 1.11811 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48239 41 C 5 dxy Ryd( 3d) 0.00114 2.26506 42 C 5 dxz Ryd( 3d) 0.00114 2.26506 43 C 5 dyz Ryd( 3d) 0.00114 2.26506 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85423 45 C 5 dz2 Ryd( 3d) 0.00017 1.85423 46 H 6 S Val( 1S) 0.72992 -0.09191 47 H 6 S Ryd( 2S) 0.00050 0.47455 48 H 6 px Ryd( 2p) 0.00019 2.37460 49 H 6 py Ryd( 2p) 0.00012 2.35337 50 H 6 pz Ryd( 2p) 0.00019 2.37460 51 H 7 S Val( 1S) 0.72992 -0.09191 52 H 7 S Ryd( 2S) 0.00050 0.47455 53 H 7 px Ryd( 2p) 0.00019 2.37460 54 H 7 py Ryd( 2p) 0.00019 2.37460 55 H 7 pz Ryd( 2p) 0.00012 2.35337 56 H 8 S Val( 1S) 0.72992 -0.09191 57 H 8 S Ryd( 2S) 0.00050 0.47455 58 H 8 px Ryd( 2p) 0.00012 2.35337 59 H 8 py Ryd( 2p) 0.00019 2.37460 60 H 8 pz Ryd( 2p) 0.00019 2.37460 61 C 9 S Cor( 1S) 1.99947 -10.29166 62 C 9 S Val( 2S) 1.11517 -0.47638 63 C 9 S Ryd( 3S) 0.00132 1.10831 64 C 9 S Ryd( 4S) 0.00001 4.13169 65 C 9 px Val( 2p) 1.11811 -0.28836 66 C 9 px Ryd( 3p) 0.00313 0.48239 67 C 9 py Val( 2p) 1.11811 -0.28836 68 C 9 py Ryd( 3p) 0.00313 0.48239 69 C 9 pz Val( 2p) 1.11811 -0.28836 70 C 9 pz Ryd( 3p) 0.00313 0.48239 71 C 9 dxy Ryd( 3d) 0.00114 2.26506 72 C 9 dxz Ryd( 3d) 0.00114 2.26506 73 C 9 dyz Ryd( 3d) 0.00114 2.26506 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85423 75 C 9 dz2 Ryd( 3d) 0.00017 1.85423 76 H 10 S Val( 1S) 0.72992 -0.09191 77 H 10 S Ryd( 2S) 0.00050 0.47455 78 H 10 px Ryd( 2p) 0.00012 2.35337 79 H 10 py Ryd( 2p) 0.00019 2.37460 80 H 10 pz Ryd( 2p) 0.00019 2.37460 81 H 11 S Val( 1S) 0.72992 -0.09191 82 H 11 S Ryd( 2S) 0.00050 0.47455 83 H 11 px Ryd( 2p) 0.00019 2.37460 84 H 11 py Ryd( 2p) 0.00012 2.35337 85 H 11 pz Ryd( 2p) 0.00019 2.37460 86 H 12 S Val( 1S) 0.72992 -0.09191 87 H 12 S Ryd( 2S) 0.00050 0.47455 88 H 12 px Ryd( 2p) 0.00019 2.37460 89 H 12 py Ryd( 2p) 0.00019 2.37460 90 H 12 pz Ryd( 2p) 0.00012 2.35337 91 C 13 S Cor( 1S) 1.99947 -10.29166 92 C 13 S Val( 2S) 1.11517 -0.47638 93 C 13 S Ryd( 3S) 0.00132 1.10831 94 C 13 S Ryd( 4S) 0.00001 4.13169 95 C 13 px Val( 2p) 1.11811 -0.28836 96 C 13 px Ryd( 3p) 0.00313 0.48239 97 C 13 py Val( 2p) 1.11811 -0.28836 98 C 13 py Ryd( 3p) 0.00313 0.48239 99 C 13 pz Val( 2p) 1.11811 -0.28836 100 C 13 pz Ryd( 3p) 0.00313 0.48239 101 C 13 dxy Ryd( 3d) 0.00114 2.26506 102 C 13 dxz Ryd( 3d) 0.00114 2.26506 103 C 13 dyz Ryd( 3d) 0.00114 2.26506 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85423 105 C 13 dz2 Ryd( 3d) 0.00017 1.85423 106 H 14 S Val( 1S) 0.72992 -0.09191 107 H 14 S Ryd( 2S) 0.00050 0.47455 108 H 14 px Ryd( 2p) 0.00019 2.37460 109 H 14 py Ryd( 2p) 0.00012 2.35337 110 H 14 pz Ryd( 2p) 0.00019 2.37460 111 H 15 S Val( 1S) 0.72992 -0.09191 112 H 15 S Ryd( 2S) 0.00050 0.47455 113 H 15 px Ryd( 2p) 0.00019 2.37460 114 H 15 py Ryd( 2p) 0.00019 2.37460 115 H 15 pz Ryd( 2p) 0.00012 2.35337 116 H 16 S Val( 1S) 0.72992 -0.09191 117 H 16 S Ryd( 2S) 0.00050 0.47455 118 H 16 px Ryd( 2p) 0.00012 2.35337 119 H 16 py Ryd( 2p) 0.00019 2.37460 120 H 16 pz Ryd( 2p) 0.00019 2.37460 121 N 17 S Cor( 1S) 1.99950 -14.47974 122 N 17 S Val( 2S) 1.25378 -0.81911 123 N 17 S Ryd( 3S) 0.00062 1.57253 124 N 17 S Ryd( 4S) 0.00000 3.84432 125 N 17 px Val( 2p) 1.34533 -0.49710 126 N 17 px Ryd( 3p) 0.00024 0.77512 127 N 17 py Val( 2p) 1.34533 -0.49710 128 N 17 py Ryd( 3p) 0.00024 0.77512 129 N 17 pz Val( 2p) 1.34533 -0.49710 130 N 17 pz Ryd( 3p) 0.00024 0.77512 131 N 17 dxy Ryd( 3d) 0.00106 2.14131 132 N 17 dxz Ryd( 3d) 0.00106 2.14131 133 N 17 dyz Ryd( 3d) 0.00106 2.14131 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71277 135 N 17 dz2 Ryd( 3d) 0.00070 1.71277 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48344 1.99947 4.46948 0.01449 6.48344 H 2 0.26908 0.00000 0.72992 0.00100 0.73092 H 3 0.26908 0.00000 0.72992 0.00100 0.73092 H 4 0.26908 0.00000 0.72992 0.00100 0.73092 C 5 -0.48344 1.99947 4.46948 0.01449 6.48344 H 6 0.26908 0.00000 0.72992 0.00100 0.73092 H 7 0.26908 0.00000 0.72992 0.00100 0.73092 H 8 0.26908 0.00000 0.72992 0.00100 0.73092 C 9 -0.48344 1.99947 4.46948 0.01449 6.48344 H 10 0.26908 0.00000 0.72992 0.00100 0.73092 H 11 0.26908 0.00000 0.72992 0.00100 0.73092 H 12 0.26908 0.00000 0.72992 0.00100 0.73092 C 13 -0.48344 1.99947 4.46948 0.01449 6.48344 H 14 0.26908 0.00000 0.72992 0.00100 0.73092 H 15 0.26908 0.00000 0.72992 0.00100 0.73092 H 16 0.26908 0.00000 0.72992 0.00100 0.73092 N 17 -0.29516 1.99950 5.28975 0.00591 7.29516 ======================================================================= * Total * 1.00000 9.99736 31.92673 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92673 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82963 0.17037 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83228 ( 99.476% of 32) ================== ============================ Total Lewis 41.82963 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12717 ( 0.303% of 42) Rydberg non-Lewis 0.04321 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17037 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 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 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.4844 -0.0069 0.5152 -0.0246 -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 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 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. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1957 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1957 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.42( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.67( 93.77%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.53( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0201 0.0294 33. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0201 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0201 0.0294 0.0294 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1957 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1957 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.42( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.67( 93.77%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.53( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0201 0.0294 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0201 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0201 -0.0294 0.0294 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1957 -0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1957 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.42( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.67( 93.77%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.53( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0201 0.0294 -0.0294 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0201 -0.0294 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0201 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1957 0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1957 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.42( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.67( 93.77%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.53( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0201 -0.0294 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0201 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0201 -0.0294 -0.0294 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 112. (0.00062) RY*( 3) N 17 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.69%)d16.59( 94.31%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.69%)d16.59( 94.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2376 0.9712 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.69%)d16.59( 94.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2376 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.2376 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2376 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.2376 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 122. (0.00459) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -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 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 124. (0.00459) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 130. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 133. (0.00459) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5152 0.0246 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 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -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. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.94 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71141 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90689 45(v),125(v),129(v),134(v) 88(v),66(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71141 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71141 131(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90689 23(v),121(v),128(v),132(v) 66(v),88(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71141 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71141 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90689 89(v),120(v),126(v),133(v) 44(v),22(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71141 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71141 131(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71141 123(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90689 67(v),122(v),124(v),130(v) 22(v),44(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29152 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29152 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29152 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29152 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47988 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69104 23. RY*( 2) C 1 0.00304 0.69104 24. RY*( 3) C 1 0.00145 0.91435 25. RY*( 4) C 1 0.00027 0.83221 26. RY*( 5) C 1 0.00001 2.16126 27. RY*( 6) C 1 0.00001 2.16117 28. RY*( 7) C 1 0.00001 2.15989 29. RY*( 8) C 1 0.00001 1.83152 30. RY*( 9) C 1 0.00001 1.83150 31. RY*( 10) C 1 0.00000 3.88489 32. RY*( 1) H 2 0.00050 0.46984 33. RY*( 2) H 2 0.00006 2.17030 34. RY*( 3) H 2 0.00005 2.15982 35. RY*( 4) H 2 0.00000 2.77212 36. RY*( 1) H 3 0.00050 0.46984 37. RY*( 2) H 3 0.00006 2.17030 38. RY*( 3) H 3 0.00005 2.15982 39. RY*( 4) H 3 0.00000 2.77212 40. RY*( 1) H 4 0.00050 0.46984 41. RY*( 2) H 4 0.00006 2.17030 42. RY*( 3) H 4 0.00005 2.15982 43. RY*( 4) H 4 0.00000 2.77212 44. RY*( 1) C 5 0.00304 0.69104 45. RY*( 2) C 5 0.00304 0.69104 46. RY*( 3) C 5 0.00145 0.91435 47. RY*( 4) C 5 0.00027 0.83221 48. RY*( 5) C 5 0.00001 2.16126 49. RY*( 6) C 5 0.00001 2.16117 50. RY*( 7) C 5 0.00001 2.15989 51. RY*( 8) C 5 0.00001 1.83152 52. RY*( 9) C 5 0.00001 1.83150 53. RY*( 10) C 5 0.00000 3.88489 54. RY*( 1) H 6 0.00050 0.46984 55. RY*( 2) H 6 0.00006 2.17030 56. RY*( 3) H 6 0.00005 2.15982 57. RY*( 4) H 6 0.00000 2.77212 58. RY*( 1) H 7 0.00050 0.46984 59. RY*( 2) H 7 0.00006 2.17030 60. RY*( 3) H 7 0.00005 2.15982 61. RY*( 4) H 7 0.00000 2.77212 62. RY*( 1) H 8 0.00050 0.46984 63. RY*( 2) H 8 0.00006 2.17030 64. RY*( 3) H 8 0.00005 2.15982 65. RY*( 4) H 8 0.00000 2.77212 66. RY*( 1) C 9 0.00304 0.69104 67. RY*( 2) C 9 0.00304 0.69104 68. RY*( 3) C 9 0.00145 0.91435 69. RY*( 4) C 9 0.00027 0.83221 70. RY*( 5) C 9 0.00001 2.16126 71. RY*( 6) C 9 0.00001 2.16117 72. RY*( 7) C 9 0.00001 2.15989 73. RY*( 8) C 9 0.00001 1.83152 74. RY*( 9) C 9 0.00001 1.83150 75. RY*( 10) C 9 0.00000 3.88489 76. RY*( 1) H 10 0.00050 0.46984 77. RY*( 2) H 10 0.00006 2.17030 78. RY*( 3) H 10 0.00005 2.15982 79. RY*( 4) H 10 0.00000 2.77212 80. RY*( 1) H 11 0.00050 0.46984 81. RY*( 2) H 11 0.00006 2.17030 82. RY*( 3) H 11 0.00005 2.15982 83. RY*( 4) H 11 0.00000 2.77212 84. RY*( 1) H 12 0.00050 0.46984 85. RY*( 2) H 12 0.00006 2.17030 86. RY*( 3) H 12 0.00005 2.15982 87. RY*( 4) H 12 0.00000 2.77212 88. RY*( 1) C 13 0.00304 0.69104 89. RY*( 2) C 13 0.00304 0.69104 90. RY*( 3) C 13 0.00145 0.91435 91. RY*( 4) C 13 0.00027 0.83221 92. RY*( 5) C 13 0.00001 2.16126 93. RY*( 6) C 13 0.00001 2.16117 94. RY*( 7) C 13 0.00001 2.15989 95. RY*( 8) C 13 0.00001 1.83152 96. RY*( 9) C 13 0.00001 1.83150 97. RY*( 10) C 13 0.00000 3.88489 98. RY*( 1) H 14 0.00050 0.46984 99. RY*( 2) H 14 0.00006 2.17030 100. RY*( 3) H 14 0.00005 2.15982 101. RY*( 4) H 14 0.00000 2.77212 102. RY*( 1) H 15 0.00050 0.46984 103. RY*( 2) H 15 0.00006 2.17030 104. RY*( 3) H 15 0.00005 2.15982 105. RY*( 4) H 15 0.00000 2.77212 106. RY*( 1) H 16 0.00050 0.46984 107. RY*( 2) H 16 0.00006 2.17030 108. RY*( 3) H 16 0.00005 2.15982 109. RY*( 4) H 16 0.00000 2.77212 110. RY*( 1) N 17 0.00070 1.71277 111. RY*( 2) N 17 0.00070 1.71277 112. RY*( 3) N 17 0.00062 1.57223 113. RY*( 4) N 17 0.00058 2.12484 114. RY*( 5) N 17 0.00058 2.12484 115. RY*( 6) N 17 0.00058 2.12484 116. RY*( 7) N 17 0.00022 0.78933 117. RY*( 8) N 17 0.00022 0.78933 118. RY*( 9) N 17 0.00022 0.78933 119. RY*( 10) N 17 0.00000 3.84432 120. BD*( 1) C 1 - H 2 0.00459 0.27782 121. BD*( 1) C 1 - H 3 0.00459 0.27782 122. BD*( 1) C 1 - H 4 0.00459 0.27782 123. BD*( 1) C 1 - N 17 0.01803 0.06155 124. BD*( 1) C 5 - H 6 0.00459 0.27782 125. BD*( 1) C 5 - H 7 0.00459 0.27782 126. BD*( 1) C 5 - H 8 0.00459 0.27782 127. BD*( 1) C 5 - N 17 0.01803 0.06155 128. BD*( 1) C 9 - H 10 0.00459 0.27782 129. BD*( 1) C 9 - H 11 0.00459 0.27782 130. BD*( 1) C 9 - H 12 0.00459 0.27782 131. BD*( 1) C 9 - N 17 0.01803 0.06155 132. BD*( 1) C 13 - H 14 0.00459 0.27782 133. BD*( 1) C 13 - H 15 0.00459 0.27782 134. BD*( 1) C 13 - H 16 0.00459 0.27782 135. BD*( 1) C 13 - N 17 0.01803 0.06155 ------------------------------- Total Lewis 41.82963 ( 99.5943%) Valence non-Lewis 0.12717 ( 0.3028%) Rydberg non-Lewis 0.04321 ( 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 -0.0010 -0.0004 34.6615 34.6615 34.6615 Low frequencies --- 216.7275 316.0595 316.0595 Diagonal vibrational polarizability: 1.3864934 1.3864934 1.3864934 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 216.7275 315.9848 315.9848 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0279 0.0608 0.0608 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 0.00 -0.01 -0.01 0.02 2 1 0.20 0.00 -0.20 -0.21 0.03 0.21 0.02 -0.02 -0.02 3 1 -0.20 0.20 0.00 0.18 -0.18 0.00 -0.05 0.04 0.04 4 1 0.00 -0.20 0.20 -0.03 0.22 -0.21 -0.02 -0.06 0.06 5 6 0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 -0.01 -0.02 6 1 -0.20 0.00 -0.20 0.22 -0.03 0.21 0.02 -0.02 0.02 7 1 0.20 -0.20 0.00 -0.18 0.18 0.00 -0.05 0.04 -0.04 8 1 0.00 0.20 0.20 0.03 -0.22 -0.21 -0.02 -0.06 -0.06 9 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.01 0.01 0.00 10 1 0.00 -0.20 -0.20 -0.03 -0.21 -0.21 0.02 -0.28 -0.28 11 1 -0.20 0.00 0.20 -0.21 -0.03 0.21 -0.27 0.02 0.27 12 1 0.20 0.20 0.00 0.18 0.18 0.00 0.30 0.30 -0.01 13 6 0.00 0.00 0.00 0.02 0.02 0.00 0.01 0.01 0.00 14 1 0.20 0.00 0.20 0.22 0.03 0.21 -0.27 0.02 -0.27 15 1 -0.20 -0.20 0.00 -0.18 -0.18 0.00 0.30 0.30 0.01 16 1 0.00 0.20 -0.20 0.03 0.22 -0.21 0.02 -0.28 0.28 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 315.9848 363.4106 363.4106 Red. masses -- 1.0333 2.3577 2.3577 Frc consts -- 0.0608 0.1835 0.1835 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.13 0.01 0.12 -0.07 0.14 -0.08 2 1 0.28 0.02 -0.28 -0.17 0.01 0.17 0.01 0.30 0.00 3 1 -0.30 0.30 -0.01 -0.09 0.10 0.25 -0.15 0.14 -0.16 4 1 -0.02 -0.27 0.27 -0.26 -0.08 0.07 -0.14 0.15 -0.15 5 6 -0.01 0.01 0.00 0.13 -0.01 0.12 0.07 -0.14 -0.08 6 1 0.28 0.02 0.28 0.17 -0.01 0.17 -0.01 -0.30 0.00 7 1 -0.30 0.30 0.01 0.09 -0.10 0.25 0.15 -0.14 -0.16 8 1 -0.02 -0.27 -0.27 0.26 0.08 0.07 0.14 -0.15 -0.15 9 6 0.01 -0.01 -0.02 0.13 0.01 -0.12 0.07 0.14 0.08 10 1 0.02 0.02 0.02 0.26 -0.08 -0.07 0.14 0.15 0.15 11 1 0.06 -0.02 -0.06 0.17 0.01 -0.17 -0.01 0.30 0.00 12 1 -0.04 -0.05 -0.04 0.09 0.10 -0.25 0.15 0.14 0.16 13 6 0.01 -0.01 0.02 -0.13 -0.01 -0.12 -0.07 -0.14 0.08 14 1 0.06 -0.02 0.06 -0.17 -0.01 -0.17 0.01 -0.30 0.00 15 1 -0.04 -0.05 0.04 -0.09 -0.10 -0.25 -0.15 -0.14 0.16 16 1 0.02 0.02 -0.02 -0.26 0.08 -0.07 -0.14 -0.15 0.15 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 457.6734 457.6734 457.6734 Red. masses -- 2.3732 2.3732 2.3732 Frc consts -- 0.2929 0.2929 0.2929 IR Inten -- 0.2625 0.2625 0.2625 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.15 0.06 -0.09 0.02 -0.13 0.11 -0.01 -0.07 2 1 0.14 0.28 0.12 0.03 0.22 -0.04 0.16 -0.06 -0.17 3 1 -0.01 0.15 -0.02 -0.20 0.00 -0.26 0.07 -0.15 -0.24 4 1 0.00 0.16 -0.01 -0.13 0.06 -0.21 0.34 0.13 0.02 5 6 -0.09 -0.01 -0.09 -0.12 -0.02 0.12 -0.03 -0.16 0.04 6 1 -0.17 -0.02 -0.16 -0.04 0.15 0.03 -0.12 -0.32 0.13 7 1 -0.02 0.14 -0.30 -0.20 -0.01 0.19 0.06 -0.16 -0.05 8 1 -0.29 -0.15 -0.03 -0.20 -0.01 0.20 0.07 -0.15 -0.06 9 6 0.06 -0.16 0.06 0.13 0.02 0.09 0.06 0.00 -0.12 10 1 -0.01 -0.16 -0.02 0.26 -0.01 0.20 0.25 -0.14 -0.07 11 1 0.14 -0.29 0.12 0.05 0.21 -0.03 0.16 -0.04 -0.17 12 1 -0.02 -0.15 -0.03 0.21 0.06 0.13 -0.02 0.14 -0.33 13 6 -0.10 0.01 -0.09 0.09 0.05 -0.09 -0.08 0.15 0.09 14 1 -0.17 0.01 -0.16 -0.02 0.28 0.02 -0.12 0.22 0.13 15 1 -0.03 -0.14 -0.29 0.21 0.06 -0.20 -0.03 0.15 0.04 16 1 -0.30 0.15 -0.02 0.19 0.06 -0.21 -0.02 0.14 0.03 17 7 0.10 0.00 0.11 -0.02 -0.14 0.03 -0.11 0.03 0.10 10 11 12 A1 T2 T2 Frequencies -- 735.8805 943.1562 943.1562 Red. masses -- 4.0385 2.6877 2.6877 Frc consts -- 1.2885 1.4086 1.4086 IR Inten -- 0.0000 21.4206 21.4206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.07 0.01 -0.04 0.12 0.14 0.14 2 1 -0.15 -0.13 -0.15 -0.17 -0.28 -0.24 0.07 0.00 0.04 3 1 -0.15 -0.15 -0.13 0.08 -0.09 0.01 0.10 0.06 0.04 4 1 -0.13 -0.15 -0.15 0.22 0.09 0.19 0.14 0.14 0.16 5 6 0.15 0.15 -0.15 -0.06 0.02 0.04 0.02 0.04 -0.10 6 1 0.15 0.13 -0.15 -0.19 -0.29 0.24 0.16 0.09 -0.01 7 1 0.15 0.15 -0.13 0.11 -0.06 -0.05 -0.12 -0.17 0.24 8 1 0.13 0.15 -0.15 0.21 0.08 -0.19 0.22 0.23 -0.12 9 6 0.15 -0.15 0.15 0.10 -0.08 0.13 0.04 -0.11 0.06 10 1 0.13 -0.15 0.15 0.07 -0.15 0.03 0.21 -0.12 0.23 11 1 0.15 -0.13 0.15 0.22 -0.21 0.15 -0.11 0.22 -0.14 12 1 0.15 -0.15 0.13 -0.08 0.03 -0.13 0.17 -0.03 0.11 13 6 -0.15 0.15 0.15 0.11 -0.09 -0.14 -0.06 -0.01 -0.02 14 1 -0.15 0.13 0.15 0.21 -0.20 -0.15 -0.02 0.14 0.18 15 1 -0.15 0.15 0.13 -0.05 0.00 0.10 -0.05 0.19 0.17 16 1 -0.13 0.15 0.15 0.06 -0.14 -0.04 0.29 -0.21 -0.19 17 7 0.00 0.00 0.00 -0.12 0.20 0.02 -0.18 -0.09 -0.12 13 14 15 T2 T1 T1 Frequencies -- 943.1562 1080.2522 1080.2522 Red. masses -- 2.6877 1.1939 1.1939 Frc consts -- 1.4086 0.8209 0.8209 IR Inten -- 21.4206 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.04 0.00 0.05 -0.05 0.05 -0.05 0.00 2 1 0.16 0.12 0.00 -0.22 -0.23 -0.11 0.11 0.23 0.22 3 1 -0.21 -0.22 -0.30 0.22 0.11 0.23 -0.11 0.11 0.00 4 1 0.16 0.18 0.04 0.00 -0.11 0.11 -0.23 -0.11 -0.22 5 6 0.13 0.14 -0.10 0.00 0.05 0.05 -0.05 0.05 0.00 6 1 0.00 -0.03 -0.06 -0.22 -0.23 0.11 -0.11 -0.23 0.22 7 1 0.18 0.17 -0.18 0.22 0.11 -0.23 0.11 -0.11 0.00 8 1 0.01 0.02 -0.09 0.00 -0.11 -0.11 0.23 0.11 -0.22 9 6 -0.10 0.06 -0.02 0.00 -0.05 -0.05 0.05 0.05 0.00 10 1 0.21 -0.16 0.09 0.00 0.11 0.11 -0.23 0.11 -0.22 11 1 0.02 0.04 -0.13 -0.22 0.23 -0.11 0.11 -0.23 0.22 12 1 -0.16 0.24 -0.25 0.22 -0.11 0.23 -0.11 -0.11 0.00 13 6 0.07 -0.12 -0.05 0.00 -0.05 0.05 -0.05 -0.05 0.00 14 1 -0.13 0.19 0.07 -0.22 0.23 0.11 -0.11 0.23 0.22 15 1 0.24 -0.15 -0.23 0.22 -0.11 -0.23 0.11 0.11 0.00 16 1 0.06 0.00 -0.15 0.00 0.11 -0.11 0.23 -0.11 -0.22 17 7 -0.10 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1080.2522 1187.7122 1187.7122 Red. masses -- 1.1939 1.3019 1.3019 Frc consts -- 0.8209 1.0821 1.0821 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.05 -0.03 0.07 -0.04 0.06 -0.01 -0.05 2 1 0.11 0.00 -0.11 -0.21 -0.25 -0.18 -0.09 0.03 0.13 3 1 -0.11 -0.22 -0.23 0.21 0.02 0.15 0.09 0.22 0.20 4 1 0.23 0.22 0.11 0.10 -0.02 0.18 -0.23 -0.22 -0.13 5 6 -0.05 0.00 -0.05 0.03 -0.07 -0.04 -0.06 0.01 -0.05 6 1 0.11 0.00 0.11 0.21 0.25 -0.18 0.09 -0.03 0.13 7 1 -0.11 -0.22 0.23 -0.21 -0.02 0.15 -0.09 -0.22 0.20 8 1 0.23 0.22 -0.11 -0.10 0.02 0.18 0.23 0.22 -0.13 9 6 0.05 0.00 -0.05 0.03 0.07 0.04 -0.06 -0.01 0.05 10 1 -0.23 0.22 -0.11 -0.10 -0.02 -0.18 0.23 -0.22 0.13 11 1 -0.11 0.00 0.11 0.21 -0.25 0.18 0.09 0.03 -0.13 12 1 0.11 -0.22 0.23 -0.21 0.02 -0.15 -0.09 0.22 -0.20 13 6 0.05 0.00 0.05 -0.03 -0.07 0.04 0.06 0.01 0.05 14 1 -0.11 0.00 -0.11 -0.21 0.25 0.18 -0.09 -0.03 -0.13 15 1 0.11 -0.22 -0.23 0.21 -0.02 -0.15 0.09 -0.22 -0.20 16 1 -0.23 0.22 0.11 0.10 0.02 -0.18 -0.23 0.22 0.13 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.6754 1305.6754 1305.6754 Red. masses -- 2.0708 2.0708 2.0708 Frc consts -- 2.0800 2.0800 2.0800 IR Inten -- 1.0687 1.0687 1.0687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.09 -0.04 0.09 -0.01 0.07 0.01 0.04 2 1 0.25 0.06 -0.13 -0.14 -0.23 -0.24 0.02 0.03 0.10 3 1 -0.16 -0.25 -0.23 0.23 -0.14 0.03 -0.09 0.06 -0.06 4 1 0.16 0.29 -0.01 0.13 0.00 0.26 -0.13 -0.04 -0.12 5 6 -0.04 0.00 0.07 -0.04 0.09 0.01 0.08 0.02 0.06 6 1 -0.12 -0.04 0.02 -0.15 -0.24 0.24 -0.22 -0.04 -0.17 7 1 0.14 0.05 -0.15 0.24 -0.13 -0.04 0.10 0.26 -0.19 8 1 0.05 -0.08 -0.10 0.13 -0.01 -0.27 -0.20 -0.28 0.05 9 6 -0.06 -0.01 0.08 -0.02 0.09 0.02 0.07 0.04 0.05 10 1 0.18 -0.26 0.08 0.02 -0.13 -0.15 -0.16 0.00 -0.23 11 1 0.19 0.02 -0.20 0.19 -0.20 0.09 0.11 -0.14 0.19 12 1 -0.07 0.27 -0.21 -0.19 0.01 -0.08 -0.21 -0.10 -0.09 13 6 -0.04 -0.04 0.08 -0.02 0.09 -0.01 0.09 0.03 0.06 14 1 -0.19 0.13 0.09 0.18 -0.19 -0.10 -0.13 -0.07 -0.26 15 1 0.22 -0.02 -0.17 -0.18 0.00 0.07 -0.01 -0.29 -0.16 16 1 0.08 0.11 -0.19 0.01 -0.11 0.15 -0.23 0.24 0.16 17 7 0.11 0.04 -0.19 0.07 -0.21 -0.01 -0.18 -0.06 -0.12 22 23 24 T2 T2 T2 Frequencies -- 1455.8178 1455.8178 1455.8178 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4265 1.4265 1.4265 IR Inten -- 5.9114 5.9114 5.9114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.01 -0.02 -0.02 -0.03 -0.02 -0.03 2 1 0.17 0.34 0.16 0.04 0.12 0.08 0.09 0.19 0.08 3 1 0.15 0.16 0.33 0.06 0.08 0.14 0.11 0.08 0.20 4 1 0.34 0.17 0.15 0.11 0.04 0.06 0.21 0.09 0.11 5 6 0.01 0.01 0.00 -0.04 -0.05 0.04 -0.03 -0.02 0.02 6 1 -0.06 -0.08 0.02 0.17 0.37 -0.18 0.08 0.17 -0.07 7 1 -0.03 -0.02 0.06 0.16 0.18 -0.36 0.11 0.07 -0.19 8 1 -0.08 -0.06 0.03 0.36 0.17 -0.16 0.19 0.08 -0.11 9 6 -0.04 0.04 -0.03 0.00 0.01 -0.01 0.03 -0.03 0.04 10 1 0.31 -0.16 0.13 0.03 0.00 0.01 -0.27 0.11 -0.14 11 1 0.16 -0.32 0.15 0.00 -0.05 0.04 -0.12 0.26 -0.12 12 1 0.13 -0.15 0.30 0.01 -0.04 0.05 -0.14 0.12 -0.27 13 6 0.02 -0.01 -0.01 -0.03 0.04 0.03 0.04 -0.03 -0.04 14 1 -0.07 0.10 0.03 0.13 -0.29 -0.14 -0.13 0.28 0.13 15 1 -0.05 0.03 0.09 0.12 -0.15 -0.28 -0.15 0.13 0.29 16 1 -0.11 0.07 0.05 0.27 -0.14 -0.12 -0.29 0.12 0.15 17 7 -0.02 0.00 -0.04 -0.03 -0.01 0.02 0.01 -0.04 0.00 25 26 27 T1 T1 T1 Frequencies -- 1489.7953 1489.7953 1489.7953 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3647 1.3647 1.3647 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.02 0.00 -0.02 -0.02 0.02 0.00 2 1 -0.07 0.14 0.18 -0.25 0.00 0.26 0.19 0.14 -0.07 3 1 0.07 -0.19 -0.14 -0.18 0.06 -0.14 0.26 -0.26 0.00 4 1 0.00 -0.25 0.25 0.14 -0.07 0.19 -0.15 -0.19 0.07 5 6 0.00 0.02 0.02 0.02 0.00 0.02 0.02 -0.02 0.00 6 1 -0.06 0.14 -0.18 -0.26 0.00 -0.26 -0.18 -0.14 -0.06 7 1 0.07 -0.19 0.14 -0.19 0.07 0.14 -0.25 0.25 0.00 8 1 0.00 -0.25 -0.25 0.15 -0.07 -0.19 0.14 0.19 0.07 9 6 0.00 -0.02 -0.02 -0.02 0.00 0.02 -0.02 -0.02 0.00 10 1 0.00 0.25 0.26 -0.15 -0.06 -0.18 -0.14 0.19 0.07 11 1 -0.07 -0.14 0.19 0.26 0.00 -0.25 0.18 -0.14 -0.06 12 1 0.07 0.19 -0.14 0.19 0.07 0.14 0.25 0.25 0.00 13 6 0.00 -0.02 0.02 -0.02 0.00 -0.02 0.02 0.02 0.00 14 1 -0.07 -0.14 -0.19 0.25 0.00 0.25 -0.19 0.14 -0.07 15 1 0.07 0.19 0.14 0.18 0.07 -0.14 -0.26 -0.25 0.00 16 1 0.00 0.26 -0.26 -0.14 -0.07 0.19 0.15 -0.19 0.06 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1504.1344 1504.1344 1509.3338 Red. masses -- 1.0342 1.0342 1.1746 Frc consts -- 1.3786 1.3786 1.5765 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.01 -0.02 0.01 0.04 0.04 0.04 2 1 0.23 -0.03 -0.26 -0.12 -0.17 -0.03 -0.11 -0.24 -0.11 3 1 0.16 -0.02 0.16 -0.21 0.26 0.06 -0.11 -0.11 -0.24 4 1 -0.13 0.10 -0.22 0.11 0.24 -0.14 -0.24 -0.11 -0.11 5 6 0.02 0.00 0.02 -0.01 0.02 0.01 -0.04 -0.04 0.04 6 1 -0.23 0.03 -0.26 0.12 0.17 -0.03 0.11 0.24 -0.11 7 1 -0.16 0.02 0.16 0.21 -0.26 0.06 0.11 0.11 -0.24 8 1 0.13 -0.10 -0.22 -0.11 -0.24 -0.14 0.24 0.11 -0.11 9 6 0.02 0.00 -0.02 -0.01 -0.02 -0.01 -0.04 0.04 -0.04 10 1 0.13 0.10 0.22 -0.11 0.24 0.14 0.24 -0.11 0.11 11 1 -0.23 -0.03 0.26 0.12 -0.17 0.03 0.11 -0.24 0.11 12 1 -0.16 -0.02 -0.16 0.21 0.26 -0.06 0.11 -0.11 0.24 13 6 -0.02 0.00 -0.02 0.01 0.02 -0.01 0.04 -0.04 -0.04 14 1 0.23 0.03 0.26 -0.12 0.17 0.03 -0.11 0.24 0.11 15 1 0.16 0.02 -0.16 -0.21 -0.26 -0.06 -0.11 0.11 0.24 16 1 -0.13 -0.10 0.22 0.11 -0.24 0.14 -0.24 0.11 0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1534.6116 1534.6116 1534.6116 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4677 1.4677 1.4677 IR Inten -- 53.1822 53.1822 53.1822 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.02 -0.01 0.00 -0.01 0.01 0.01 2 1 -0.16 0.14 0.30 -0.21 -0.13 0.09 0.17 0.12 -0.05 3 1 -0.06 -0.15 -0.23 -0.24 0.21 -0.03 0.20 -0.17 0.02 4 1 0.08 -0.24 0.31 0.17 0.16 0.00 -0.13 -0.13 0.02 5 6 -0.01 0.00 0.00 0.01 -0.02 -0.01 -0.02 0.01 -0.01 6 1 0.09 -0.01 0.11 -0.05 -0.22 0.16 0.29 0.04 0.25 7 1 0.07 -0.02 -0.06 -0.16 0.29 -0.15 0.26 -0.11 -0.16 8 1 -0.07 0.02 0.09 0.08 0.31 0.24 -0.20 -0.01 0.18 9 6 0.02 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.00 10 1 0.18 -0.03 0.14 0.01 0.27 0.28 -0.14 0.15 0.03 11 1 -0.25 0.05 0.21 -0.06 -0.18 0.23 0.17 -0.13 -0.05 12 1 -0.23 -0.12 -0.12 0.04 0.22 -0.19 0.21 0.19 0.01 13 6 0.00 0.02 -0.01 -0.01 0.00 0.01 -0.02 -0.01 -0.01 14 1 0.00 0.20 0.20 0.09 -0.09 0.01 0.30 -0.06 0.25 15 1 -0.10 -0.25 -0.17 0.12 0.14 0.02 0.27 0.12 -0.16 16 1 0.03 -0.29 0.26 -0.08 0.12 -0.04 -0.21 0.02 0.17 17 7 0.02 0.03 -0.04 0.01 -0.04 -0.02 -0.05 0.00 -0.02 34 35 36 T2 T2 T2 Frequencies -- 3088.3516 3088.3516 3088.3516 Red. masses -- 1.0300 1.0300 1.0300 Frc consts -- 5.7884 5.7884 5.7884 IR Inten -- 1.0704 1.0704 1.0704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.01 0.01 0.01 2 1 0.16 -0.16 0.16 -0.16 0.17 -0.16 -0.17 0.18 -0.17 3 1 0.15 0.15 -0.16 -0.17 -0.17 0.18 -0.16 -0.16 0.18 4 1 -0.17 0.16 0.16 0.18 -0.16 -0.16 0.17 -0.16 -0.16 5 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 6 1 0.17 -0.18 -0.17 0.16 -0.17 -0.16 -0.16 0.17 0.16 7 1 0.17 0.17 0.18 0.16 0.16 0.17 -0.15 -0.15 -0.16 8 1 -0.19 0.18 -0.18 -0.17 0.16 -0.16 0.16 -0.15 0.15 9 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 10 1 -0.16 -0.15 0.15 0.19 0.18 -0.18 -0.17 -0.16 0.16 11 1 0.15 0.16 0.15 -0.18 -0.19 -0.18 0.16 0.17 0.16 12 1 0.15 -0.15 -0.16 -0.18 0.18 0.19 0.16 -0.16 -0.17 13 6 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 14 1 0.17 0.18 -0.17 0.15 0.16 -0.15 0.17 0.18 -0.17 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 -0.18 -0.17 -0.17 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.5304 3190.3036 3190.3036 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8275 6.6489 6.6489 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 -0.03 0.03 -0.03 0.00 0.03 2 1 0.16 -0.17 0.16 -0.20 0.21 -0.20 0.00 0.00 0.01 3 1 0.16 0.16 -0.17 0.20 0.20 -0.21 0.20 0.20 -0.21 4 1 -0.17 0.16 0.16 0.00 0.00 0.01 0.21 -0.21 -0.20 5 6 0.01 0.01 -0.01 0.00 -0.03 -0.03 -0.03 0.00 -0.03 6 1 -0.16 0.17 0.16 -0.20 0.21 0.20 -0.01 0.00 0.00 7 1 -0.16 -0.16 -0.17 0.20 0.20 0.21 0.20 0.20 0.21 8 1 0.17 -0.16 0.16 0.00 0.00 -0.01 0.21 -0.20 0.19 9 6 0.01 -0.01 0.01 0.00 0.03 0.03 0.03 0.00 -0.03 10 1 0.17 0.16 -0.16 0.00 0.01 0.00 -0.21 -0.20 0.19 11 1 -0.16 -0.17 -0.16 -0.20 -0.21 -0.20 0.01 0.00 0.00 12 1 -0.16 0.16 0.17 0.20 -0.20 -0.21 -0.20 0.20 0.21 13 6 -0.01 0.01 0.01 0.00 0.03 -0.03 0.03 0.00 0.03 14 1 0.16 0.17 -0.16 -0.20 -0.21 0.20 0.00 0.00 0.01 15 1 0.16 -0.16 0.17 0.20 -0.20 0.21 -0.20 0.20 -0.21 16 1 -0.17 -0.16 -0.16 0.00 0.01 0.00 -0.21 -0.21 -0.20 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3190.3036 3191.1382 3191.1382 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6489 6.6598 6.6598 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 0.03 0.00 -0.03 -0.02 0.04 -0.02 2 1 0.20 -0.21 0.20 0.00 0.01 -0.01 0.23 -0.24 0.23 3 1 -0.01 0.00 0.00 -0.19 -0.20 0.21 -0.13 -0.12 0.13 4 1 0.21 -0.19 -0.20 -0.21 0.21 0.20 0.11 -0.10 -0.11 5 6 0.03 -0.03 0.00 -0.03 0.00 -0.03 0.02 -0.04 -0.02 6 1 -0.20 0.21 0.20 0.00 -0.01 -0.01 -0.23 0.24 0.23 7 1 0.00 -0.01 0.00 0.19 0.20 0.21 0.13 0.12 0.13 8 1 -0.21 0.20 -0.21 0.21 -0.21 0.20 -0.11 0.10 -0.11 9 6 -0.03 -0.03 0.00 -0.03 0.00 0.03 0.02 0.04 0.02 10 1 0.21 0.20 -0.21 0.21 0.21 -0.20 -0.11 -0.10 0.11 11 1 0.20 0.21 0.20 0.00 0.01 0.01 -0.23 -0.24 -0.23 12 1 0.00 -0.01 0.00 0.19 -0.20 -0.21 0.13 -0.12 -0.13 13 6 0.03 0.03 0.00 0.03 0.00 0.03 -0.02 -0.04 0.02 14 1 -0.20 -0.21 0.20 0.00 -0.01 0.01 0.23 0.24 -0.23 15 1 0.01 0.00 0.00 -0.19 0.20 -0.21 -0.13 0.12 -0.13 16 1 -0.21 -0.19 -0.20 -0.21 -0.21 -0.20 0.11 0.10 0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3195.2736 3195.2736 3195.2736 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6696 6.6696 6.6696 IR Inten -- 0.7815 0.7815 0.7815 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.02 0.02 0.02 -0.04 0.02 -0.04 0.02 2 1 -0.11 0.12 -0.12 0.12 -0.12 0.11 -0.23 0.24 -0.23 3 1 -0.12 -0.12 0.12 -0.23 -0.23 0.24 0.12 0.12 -0.13 4 1 -0.24 0.23 0.23 -0.13 0.13 0.12 -0.12 0.12 0.12 5 6 0.04 -0.02 0.02 -0.02 -0.02 -0.04 0.02 -0.04 -0.02 6 1 -0.11 0.12 0.12 -0.13 0.13 0.12 -0.23 0.24 0.23 7 1 -0.12 -0.12 -0.13 0.23 0.23 0.24 0.12 0.11 0.12 8 1 -0.24 0.23 -0.23 0.12 -0.12 0.11 -0.13 0.12 -0.13 9 6 0.04 0.02 -0.02 0.02 -0.02 -0.04 -0.02 -0.04 -0.02 10 1 -0.24 -0.23 0.23 -0.12 -0.12 0.11 0.12 0.11 -0.12 11 1 -0.12 -0.13 -0.13 0.13 0.13 0.12 0.22 0.24 0.22 12 1 -0.11 0.12 0.12 -0.23 0.23 0.24 -0.12 0.11 0.12 13 6 0.04 0.02 0.02 -0.02 0.02 -0.04 -0.02 -0.04 0.02 14 1 -0.12 -0.13 0.13 -0.12 -0.12 0.11 0.23 0.24 -0.23 15 1 -0.11 0.12 -0.12 0.23 -0.23 0.24 -0.13 0.12 -0.13 16 1 -0.24 -0.23 -0.23 0.12 0.12 0.12 0.12 0.11 0.12 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.85602 390.85602 390.85602 X 0.00000 0.12033 0.99273 Y 0.00000 0.99273 -0.12033 Z 1.00000 0.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22160 0.22160 0.22160 Rotational constants (GHZ): 4.61741 4.61741 4.61741 Zero-point vibrational energy 431977.2 (Joules/Mol) 103.24503 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 311.82 454.63 454.63 454.63 522.87 (Kelvin) 522.87 658.49 658.49 658.49 1058.77 1356.99 1356.99 1356.99 1554.24 1554.24 1554.24 1708.85 1708.85 1878.57 1878.57 1878.57 2094.59 2094.59 2094.59 2143.48 2143.48 2143.48 2164.11 2164.11 2171.59 2207.96 2207.96 2207.96 4443.44 4443.44 4443.44 4453.77 4590.13 4590.13 4590.13 4591.33 4591.33 4597.28 4597.28 4597.28 Zero-point correction= 0.164531 (Hartree/Particle) Thermal correction to Energy= 0.171012 Thermal correction to Enthalpy= 0.171956 Thermal correction to Gibbs Free Energy= 0.138162 Sum of electronic and zero-point Energies= -214.016795 Sum of electronic and thermal Energies= -214.010315 Sum of electronic and thermal Enthalpies= -214.009371 Sum of electronic and thermal Free Energies= -214.043165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.311 24.596 71.125 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.534 18.634 11.645 Vibration 1 0.646 1.816 1.986 Vibration 2 0.703 1.643 1.331 Vibration 3 0.703 1.643 1.331 Vibration 4 0.703 1.643 1.331 Vibration 5 0.737 1.548 1.107 Vibration 6 0.737 1.548 1.107 Vibration 7 0.816 1.344 0.773 Vibration 8 0.816 1.344 0.773 Vibration 9 0.816 1.344 0.773 Q Log10(Q) Ln(Q) Total Bot 0.281847D-63 -63.549987 -146.329252 Total V=0 0.134603D+13 12.129056 27.928183 Vib (Bot) 0.154229D-74 -74.811833 -172.260611 Vib (Bot) 1 0.913928D+00 -0.039088 -0.090004 Vib (Bot) 2 0.596331D+00 -0.224513 -0.516960 Vib (Bot) 3 0.596331D+00 -0.224513 -0.516960 Vib (Bot) 4 0.596331D+00 -0.224513 -0.516960 Vib (Bot) 5 0.503213D+00 -0.298248 -0.686741 Vib (Bot) 6 0.503213D+00 -0.298248 -0.686741 Vib (Bot) 7 0.372351D+00 -0.429048 -0.987919 Vib (Bot) 8 0.372351D+00 -0.429048 -0.987919 Vib (Bot) 9 0.372351D+00 -0.429048 -0.987919 Vib (V=0) 0.736563D+01 0.867210 1.996824 Vib (V=0) 1 0.154176D+01 0.188017 0.432925 Vib (V=0) 2 0.127821D+01 0.106602 0.245461 Vib (V=0) 3 0.127821D+01 0.106602 0.245461 Vib (V=0) 4 0.127821D+01 0.106602 0.245461 Vib (V=0) 5 0.120938D+01 0.082564 0.190110 Vib (V=0) 6 0.120938D+01 0.082564 0.190110 Vib (V=0) 7 0.112341D+01 0.050540 0.116372 Vib (V=0) 8 0.112341D+01 0.050540 0.116372 Vib (V=0) 9 0.112341D+01 0.050540 0.116372 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728938D+04 3.862690 8.894173 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018034 -0.000018034 -0.000018034 2 1 -0.000002432 0.000072245 -0.000002432 3 1 -0.000002432 -0.000002432 0.000072245 4 1 0.000072245 -0.000002432 -0.000002432 5 6 0.000018034 0.000018034 -0.000018034 6 1 0.000002432 -0.000072245 -0.000002432 7 1 0.000002432 0.000002432 0.000072245 8 1 -0.000072245 0.000002432 -0.000002432 9 6 0.000018034 -0.000018034 0.000018034 10 1 -0.000072245 -0.000002432 0.000002432 11 1 0.000002432 0.000072245 0.000002432 12 1 0.000002432 -0.000002432 -0.000072245 13 6 -0.000018034 0.000018034 0.000018034 14 1 -0.000002432 -0.000072245 0.000002432 15 1 -0.000002432 0.000002432 -0.000072245 16 1 0.000072245 0.000002432 0.000002432 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072245 RMS 0.000036158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00179 0.00401 0.00401 0.00401 0.01091 Eigenvalues --- 0.01091 0.01729 0.01729 0.01729 0.05314 Eigenvalues --- 0.06415 0.06415 0.06415 0.06915 0.06915 Eigenvalues --- 0.06915 0.07931 0.07931 0.10849 0.10849 Eigenvalues --- 0.10849 0.11251 0.11251 0.11251 0.13278 Eigenvalues --- 0.13278 0.19526 0.19526 0.19526 0.23888 Eigenvalues --- 0.42323 0.42323 0.42323 0.61516 0.66961 Eigenvalues --- 0.66961 0.66961 0.77947 0.77947 0.77947 Eigenvalues --- 0.90669 0.90669 0.90669 0.94144 0.94144 Angle between quadratic step and forces= 38.10 degrees. ClnCor: largest displacement from symmetrization is 1.93D-10 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.64684 -0.00002 0.00000 0.00007 0.00007 1.64691 Y1 1.64684 -0.00002 0.00000 0.00007 0.00007 1.64691 Z1 1.64684 -0.00002 0.00000 0.00007 0.00007 1.64691 X2 2.82767 0.00000 0.00000 0.00029 0.00029 2.82796 Y2 0.44047 0.00007 0.00000 0.00070 0.00070 0.44116 Z2 2.82767 0.00000 0.00000 0.00029 0.00029 2.82796 X3 2.82767 0.00000 0.00000 0.00029 0.00029 2.82796 Y3 2.82767 0.00000 0.00000 0.00029 0.00029 2.82796 Z3 0.44047 0.00007 0.00000 0.00070 0.00070 0.44116 X4 0.44047 0.00007 0.00000 0.00070 0.00070 0.44116 Y4 2.82767 0.00000 0.00000 0.00029 0.00029 2.82796 Z4 2.82767 0.00000 0.00000 0.00029 0.00029 2.82796 X5 -1.64684 0.00002 0.00000 -0.00007 -0.00007 -1.64691 Y5 -1.64684 0.00002 0.00000 -0.00007 -0.00007 -1.64691 Z5 1.64684 -0.00002 0.00000 0.00007 0.00007 1.64691 X6 -2.82767 0.00000 0.00000 -0.00029 -0.00029 -2.82796 Y6 -0.44047 -0.00007 0.00000 -0.00070 -0.00070 -0.44116 Z6 2.82767 0.00000 0.00000 0.00029 0.00029 2.82796 X7 -2.82767 0.00000 0.00000 -0.00029 -0.00029 -2.82796 Y7 -2.82767 0.00000 0.00000 -0.00029 -0.00029 -2.82796 Z7 0.44047 0.00007 0.00000 0.00070 0.00070 0.44116 X8 -0.44047 -0.00007 0.00000 -0.00070 -0.00070 -0.44116 Y8 -2.82767 0.00000 0.00000 -0.00029 -0.00029 -2.82796 Z8 2.82767 0.00000 0.00000 0.00029 0.00029 2.82796 X9 -1.64684 0.00002 0.00000 -0.00007 -0.00007 -1.64691 Y9 1.64684 -0.00002 0.00000 0.00007 0.00007 1.64691 Z9 -1.64684 0.00002 0.00000 -0.00007 -0.00007 -1.64691 X10 -0.44047 -0.00007 0.00000 -0.00070 -0.00070 -0.44116 Y10 2.82767 0.00000 0.00000 0.00029 0.00029 2.82796 Z10 -2.82767 0.00000 0.00000 -0.00029 -0.00029 -2.82796 X11 -2.82767 0.00000 0.00000 -0.00029 -0.00029 -2.82796 Y11 0.44047 0.00007 0.00000 0.00070 0.00070 0.44116 Z11 -2.82767 0.00000 0.00000 -0.00029 -0.00029 -2.82796 X12 -2.82767 0.00000 0.00000 -0.00029 -0.00029 -2.82796 Y12 2.82767 0.00000 0.00000 0.00029 0.00029 2.82796 Z12 -0.44047 -0.00007 0.00000 -0.00070 -0.00070 -0.44116 X13 1.64684 -0.00002 0.00000 0.00007 0.00007 1.64691 Y13 -1.64684 0.00002 0.00000 -0.00007 -0.00007 -1.64691 Z13 -1.64684 0.00002 0.00000 -0.00007 -0.00007 -1.64691 X14 2.82767 0.00000 0.00000 0.00029 0.00029 2.82796 Y14 -0.44047 -0.00007 0.00000 -0.00070 -0.00070 -0.44116 Z14 -2.82767 0.00000 0.00000 -0.00029 -0.00029 -2.82796 X15 2.82767 0.00000 0.00000 0.00029 0.00029 2.82796 Y15 -2.82767 0.00000 0.00000 -0.00029 -0.00029 -2.82796 Z15 -0.44047 -0.00007 0.00000 -0.00070 -0.00070 -0.44116 X16 0.44047 0.00007 0.00000 0.00070 0.00070 0.44116 Y16 -2.82767 0.00000 0.00000 -0.00029 -0.00029 -2.82796 Z16 -2.82767 0.00000 0.00000 -0.00029 -0.00029 -2.82796 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000695 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-2.854238D-07 Optimization completed. -- Stationary point found. 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BARNUM Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 14:36:13 2019.