Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1292. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\gc517\Desktop\CompLabII\GC_[N(ME3)4]_SYM_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; -------------------- [N(Me3)4]+ Frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87147 0.87147 0.87147 H 1.49635 1.49635 0.23311 H 0.23311 1.49635 1.49635 H 1.49635 0.23311 1.49635 C -0.87147 -0.87147 0.87147 H -1.49635 -0.23311 1.49635 H -1.49635 -1.49635 0.23311 H -0.23311 -1.49635 1.49635 C -0.87147 0.87147 -0.87147 H -0.23311 1.49635 -1.49635 H -1.49635 0.23311 -1.49635 H -1.49635 1.49635 -0.23311 C 0.87147 -0.87147 -0.87147 H 1.49635 -1.49635 -0.23311 H 0.23311 -1.49635 -1.49635 H 1.49635 -0.23311 -1.49635 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 1.496351 1.496351 0.233107 3 1 0 0.233107 1.496351 1.496351 4 1 0 1.496351 0.233107 1.496351 5 6 0 -0.871469 -0.871469 0.871469 6 1 0 -1.496351 -0.233107 1.496351 7 1 0 -1.496351 -1.496351 0.233107 8 1 0 -0.233107 -1.496351 1.496351 9 6 0 -0.871469 0.871469 -0.871469 10 1 0 -0.233107 1.496351 -1.496351 11 1 0 -1.496351 0.233107 -1.496351 12 1 0 -1.496351 1.496351 -0.233107 13 6 0 0.871469 -0.871469 -0.871469 14 1 0 1.496351 -1.496351 -0.233107 15 1 0 0.233107 -1.496351 -1.496351 16 1 0 1.496351 -0.233107 -1.496351 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090166 0.000000 3 H 1.090166 1.786497 0.000000 4 H 1.090166 1.786497 1.786497 0.000000 5 C 2.464887 3.408907 2.686473 2.686473 0.000000 6 H 2.686473 3.680092 2.445823 3.028799 1.090166 7 H 3.408907 4.232320 3.680092 3.680092 1.090166 8 H 2.686473 3.680092 3.028799 2.445823 1.090166 9 C 2.464887 2.686473 2.686473 3.408907 2.464887 10 H 2.686473 2.445823 3.028799 3.680092 3.408907 11 H 3.408907 3.680092 3.680092 4.232320 2.686473 12 H 2.686473 3.028799 2.445823 3.680092 2.686473 13 C 2.464887 2.686473 3.408907 2.686473 2.464887 14 H 2.686473 3.028799 3.680092 2.445823 2.686473 15 H 3.408907 3.680092 4.232320 3.680092 2.686473 16 H 2.686473 2.445823 3.680092 3.028799 3.408907 17 N 1.509429 2.128960 2.128960 2.128960 1.509429 6 7 8 9 10 6 H 0.000000 7 H 1.786497 0.000000 8 H 1.786497 1.786497 0.000000 9 C 2.686473 2.686473 3.408907 0.000000 10 H 3.680092 3.680092 4.232320 1.090166 0.000000 11 H 3.028799 2.445823 3.680092 1.090166 1.786497 12 H 2.445823 3.028799 3.680092 1.090166 1.786497 13 C 3.408907 2.686473 2.686473 2.464887 2.686473 14 H 3.680092 3.028799 2.445823 3.408907 3.680092 15 H 3.680092 2.445823 3.028799 2.686473 3.028799 16 H 4.232320 3.680092 3.680092 2.686473 2.445823 17 N 2.128960 2.128960 2.128960 1.509429 2.128960 11 12 13 14 15 11 H 0.000000 12 H 1.786497 0.000000 13 C 2.686473 3.408907 0.000000 14 H 3.680092 4.232320 1.090166 0.000000 15 H 2.445823 3.680092 1.090166 1.786497 0.000000 16 H 3.028799 3.680092 1.090166 1.786497 1.786497 17 N 2.128960 2.128960 1.509429 2.128960 2.128960 16 17 16 H 0.000000 17 N 2.128960 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 1.496351 1.496351 0.233107 3 1 0 0.233107 1.496351 1.496351 4 1 0 1.496351 0.233107 1.496351 5 6 0 -0.871469 -0.871469 0.871469 6 1 0 -1.496351 -0.233107 1.496351 7 1 0 -1.496351 -1.496351 0.233107 8 1 0 -0.233107 -1.496351 1.496351 9 6 0 -0.871469 0.871469 -0.871469 10 1 0 -0.233107 1.496351 -1.496351 11 1 0 -1.496351 0.233107 -1.496351 12 1 0 -1.496351 1.496351 -0.233107 13 6 0 0.871469 -0.871469 -0.871469 14 1 0 1.496351 -1.496351 -0.233107 15 1 0 0.233107 -1.496351 -1.496351 16 1 0 1.496351 -0.233107 -1.496351 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6173787 4.6173787 4.6173787 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 213.0889187753 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) = -214.181326750 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52708985. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.60D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.92D-04 4.20D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.77D-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 4.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 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 -0.01164 -0.01164 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00426 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29160 0.29160 0.29160 0.29675 Alpha virt. eigenvalues -- 0.29675 0.37127 0.44843 0.44843 0.44843 Alpha virt. eigenvalues -- 0.54820 0.54820 0.54820 0.62481 0.62481 Alpha virt. eigenvalues -- 0.62481 0.67852 0.67852 0.67852 0.67963 Alpha virt. eigenvalues -- 0.72996 0.73116 0.73116 0.73116 0.73823 Alpha virt. eigenvalues -- 0.73823 0.77915 0.77915 0.77915 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27493 1.27493 1.27493 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58813 1.61878 1.61878 Alpha virt. eigenvalues -- 1.61878 1.63898 1.63898 1.69268 1.69268 Alpha virt. eigenvalues -- 1.69268 1.82228 1.82228 1.82228 1.83661 Alpha virt. eigenvalues -- 1.86855 1.86855 1.86855 1.90596 1.91323 Alpha virt. eigenvalues -- 1.91323 1.91323 1.92365 1.92365 2.10496 Alpha virt. eigenvalues -- 2.10496 2.10496 2.21819 2.21819 2.21819 Alpha virt. eigenvalues -- 2.40717 2.40717 2.44142 2.44142 2.44142 Alpha virt. eigenvalues -- 2.47243 2.47844 2.47844 2.47844 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71265 2.71265 2.75276 Alpha virt. eigenvalues -- 2.75276 2.75276 2.95981 3.03759 3.03759 Alpha virt. eigenvalues -- 3.03759 3.20525 3.20525 3.20525 3.23324 Alpha virt. eigenvalues -- 3.23324 3.23324 3.32453 3.32453 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 -0.00021 -0.00037 -0.00021 4 2PY -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 5 2PZ -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00002 0.00002 0.00160 -0.00018 8 3PY 0.00004 0.00002 0.00160 0.00002 -0.00018 9 3PZ 0.00004 0.00160 0.00002 0.00002 -0.00018 10 4XX 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 11 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 13 4XY 0.00010 0.00003 -0.00008 -0.00008 0.00001 14 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 15 4YZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 16 2 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 17 2S -0.00004 0.00196 0.00096 0.00096 0.00108 18 3PX 0.00004 0.00002 0.00009 -0.00002 0.00004 19 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 20 3PZ 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 21 3 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 22 2S -0.00004 0.00096 0.00096 0.00196 0.00108 23 3PX 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 24 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 25 3PZ 0.00004 -0.00002 0.00009 0.00002 0.00004 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 0.00004 0.00009 0.00002 -0.00002 0.00004 29 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 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 -0.00021 -0.00037 0.00021 34 2PY 0.00016 0.00021 -0.00037 -0.00021 0.00021 35 2PZ -0.00016 -0.00037 0.00021 0.00021 -0.00021 36 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 37 3PX -0.00004 -0.00002 0.00002 0.00160 0.00018 38 3PY -0.00004 -0.00002 0.00160 0.00002 0.00018 39 3PZ 0.00004 0.00160 -0.00002 -0.00002 -0.00018 40 4XX 0.00010 -0.00436 0.00436 0.00445 -0.00457 41 4YY 0.00010 -0.00436 0.00445 0.00436 -0.00457 42 4ZZ 0.00010 -0.00445 0.00436 0.00436 -0.00457 43 4XY 0.00010 0.00003 0.00008 0.00008 0.00001 44 4XZ -0.00010 0.00008 0.00003 -0.00008 -0.00001 45 4YZ -0.00010 0.00008 -0.00008 0.00003 -0.00001 46 6 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 47 2S -0.00004 0.00096 -0.00196 -0.00096 0.00108 48 3PX -0.00004 -0.00009 0.00002 -0.00002 -0.00004 49 3PY -0.00002 0.00008 -0.00011 -0.00008 0.00003 50 3PZ 0.00004 -0.00002 -0.00002 -0.00009 0.00004 51 7 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 52 2S -0.00004 0.00196 -0.00096 -0.00096 0.00108 53 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 54 3PY -0.00004 -0.00002 -0.00002 0.00009 -0.00004 55 3PZ 0.00002 -0.00011 0.00008 0.00008 -0.00003 56 8 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 57 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 58 3PX -0.00002 0.00008 -0.00008 -0.00011 0.00003 59 3PY -0.00004 -0.00009 -0.00002 0.00002 -0.00004 60 3PZ 0.00004 -0.00002 -0.00009 -0.00002 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0.00000 -0.00004 -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 0.00026 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 111 15 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 112 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 113 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 117 2S -0.00527 -0.01262 0.00000 0.00009 0.00008 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00008 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 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09195 0.10132 113 3PX 0.00000 0.00000 0.00021 114 3PY 0.00000 0.00000 0.00000 0.00026 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 116 16 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 117 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 118 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00008 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 0.00000 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 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09195 0.10132 118 3PX 0.00000 0.00000 0.00026 119 3PY 0.00000 0.00000 0.00000 0.00021 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 -0.00015 -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 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 0.38778 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 0.64202 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 0.60776 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 0.00421 20 3PZ 0.00345 21 3 H 1S 0.52576 22 2S 0.28072 23 3PX 0.00345 24 3PY 0.00421 25 3PZ 0.00421 26 4 H 1S 0.52576 27 2S 0.28072 28 3PX 0.00421 29 3PY 0.00345 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 0.60776 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 0.60776 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 0.60776 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 0.00421 110 3PZ 0.00345 111 15 H 1S 0.52576 112 2S 0.28072 113 3PX 0.00345 114 3PY 0.00421 115 3PZ 0.00421 116 16 H 1S 0.52576 117 2S 0.28072 118 3PX 0.00421 119 3PY 0.00345 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 4.928672 0.390118 0.390118 0.390118 -0.045900 -0.002989 2 H 0.390118 0.499867 -0.023037 -0.023037 0.003862 0.000011 3 H 0.390118 -0.023037 0.499867 -0.023037 -0.002989 0.003155 4 H 0.390118 -0.023037 -0.023037 0.499867 -0.002989 -0.000389 5 C -0.045900 0.003862 -0.002989 -0.002989 4.928672 0.390118 6 H -0.002989 0.000011 0.003155 -0.000389 0.390118 0.499867 7 H 0.003862 -0.000192 0.000011 0.000011 0.390118 -0.023037 8 H -0.002989 0.000011 -0.000389 0.003155 0.390118 -0.023037 9 C -0.045900 -0.002989 -0.002989 0.003862 -0.045900 -0.002989 10 H -0.002989 0.003155 -0.000389 0.000011 0.003862 0.000011 11 H 0.003862 0.000011 0.000011 -0.000192 -0.002989 -0.000389 12 H -0.002989 -0.000389 0.003155 0.000011 -0.002989 0.003155 13 C -0.045900 -0.002989 0.003862 -0.002989 -0.045900 0.003862 14 H -0.002989 -0.000389 0.000011 0.003155 -0.002989 0.000011 15 H 0.003862 0.000011 -0.000192 0.000011 -0.002989 0.000011 16 H -0.002989 0.003155 0.000011 -0.000389 0.003862 -0.000192 17 N 0.240669 -0.028833 -0.028833 -0.028833 0.240669 -0.028833 7 8 9 10 11 12 1 C 0.003862 -0.002989 -0.045900 -0.002989 0.003862 -0.002989 2 H -0.000192 0.000011 -0.002989 0.003155 0.000011 -0.000389 3 H 0.000011 -0.000389 -0.002989 -0.000389 0.000011 0.003155 4 H 0.000011 0.003155 0.003862 0.000011 -0.000192 0.000011 5 C 0.390118 0.390118 -0.045900 0.003862 -0.002989 -0.002989 6 H -0.023037 -0.023037 -0.002989 0.000011 -0.000389 0.003155 7 H 0.499867 -0.023037 -0.002989 0.000011 0.003155 -0.000389 8 H -0.023037 0.499867 0.003862 -0.000192 0.000011 0.000011 9 C -0.002989 0.003862 4.928672 0.390118 0.390118 0.390118 10 H 0.000011 -0.000192 0.390118 0.499867 -0.023037 -0.023037 11 H 0.003155 0.000011 0.390118 -0.023037 0.499867 -0.023037 12 H -0.000389 0.000011 0.390118 -0.023037 -0.023037 0.499867 13 C -0.002989 -0.002989 -0.045900 -0.002989 -0.002989 0.003862 14 H -0.000389 0.003155 0.003862 0.000011 0.000011 -0.000192 15 H 0.003155 -0.000389 -0.002989 -0.000389 0.003155 0.000011 16 H 0.000011 0.000011 -0.002989 0.003155 -0.000389 0.000011 17 N -0.028833 -0.028833 0.240669 -0.028833 -0.028833 -0.028833 13 14 15 16 17 1 C -0.045900 -0.002989 0.003862 -0.002989 0.240669 2 H -0.002989 -0.000389 0.000011 0.003155 -0.028833 3 H 0.003862 0.000011 -0.000192 0.000011 -0.028833 4 H -0.002989 0.003155 0.000011 -0.000389 -0.028833 5 C -0.045900 -0.002989 -0.002989 0.003862 0.240669 6 H 0.003862 0.000011 0.000011 -0.000192 -0.028833 7 H -0.002989 -0.000389 0.003155 0.000011 -0.028833 8 H -0.002989 0.003155 -0.000389 0.000011 -0.028833 9 C -0.045900 0.003862 -0.002989 -0.002989 0.240669 10 H -0.002989 0.000011 -0.000389 0.003155 -0.028833 11 H -0.002989 0.000011 0.003155 -0.000389 -0.028833 12 H 0.003862 -0.000192 0.000011 0.000011 -0.028833 13 C 4.928672 0.390118 0.390118 0.390118 0.240669 14 H 0.390118 0.499867 -0.023037 -0.023037 -0.028833 15 H 0.390118 -0.023037 0.499867 -0.023037 -0.028833 16 H 0.390118 -0.023037 -0.023037 0.499867 -0.028833 17 N 0.240669 -0.028833 -0.028833 -0.028833 6.780617 Mulliken charges: 1 1 C -0.195647 2 H 0.181657 3 H 0.181657 4 H 0.181657 5 C -0.195647 6 H 0.181657 7 H 0.181657 8 H 0.181657 9 C -0.195647 10 H 0.181657 11 H 0.181657 12 H 0.181657 13 C -0.195647 14 H 0.181657 15 H 0.181657 16 H 0.181657 17 N -0.397302 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349326 5 C 0.349326 9 C 0.349326 13 C 0.349326 17 N -0.397302 APT charges: 1 1 C 0.190518 2 H 0.049957 3 H 0.049957 4 H 0.049957 5 C 0.190518 6 H 0.049957 7 H 0.049957 8 H 0.049957 9 C 0.190518 10 H 0.049957 11 H 0.049957 12 H 0.049957 13 C 0.190518 14 H 0.049957 15 H 0.049957 16 H 0.049957 17 N -0.361559 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340390 5 C 0.340390 9 C 0.340390 13 C 0.340390 17 N -0.361559 Electronic spatial extent (au): = 447.1259 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= -25.8370 YY= -25.8370 ZZ= -25.8370 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.9874 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0899 YYYY= -181.0899 ZZZZ= -181.0899 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9810 XXZZ= -53.9810 YYZZ= -53.9810 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130889187753D+02 E-N=-9.116379462938D+02 KE= 2.120115851093D+02 Symmetry A KE= 8.621749575803D+01 Symmetry B1 KE= 4.193136311707D+01 Symmetry B2 KE= 4.193136311707D+01 Symmetry B3 KE= 4.193136311707D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648811 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 -10.414338 15.880949 6 (A1)--O -1.196455 1.779440 7 (T2)--O -0.925557 1.425080 8 (T2)--O -0.925557 1.425080 9 (T2)--O -0.925557 1.425080 10 (A1)--O -0.807470 1.477461 11 (T2)--O -0.698971 1.209801 12 (T2)--O -0.698971 1.209801 13 (T2)--O -0.698971 1.209801 14 (E)--O -0.622467 1.005182 15 (E)--O -0.622467 1.005182 16 (T1)--O -0.580339 1.123507 17 (T1)--O -0.580339 1.123507 18 (T1)--O -0.580339 1.123507 19 (T2)--O -0.579341 1.322414 20 (T2)--O -0.579341 1.322414 21 (T2)--O -0.579341 1.322414 22 (A1)--V -0.133046 1.097792 23 (A1)--V -0.068634 1.893798 24 (T2)--V -0.066620 1.237268 25 (T2)--V -0.066620 1.237268 26 (T2)--V -0.066620 1.237268 27 (T2)--V -0.026323 1.422566 28 (T2)--V -0.026323 1.422566 29 (T2)--V -0.026323 1.422566 30 (E)--V -0.011637 0.925503 31 (E)--V -0.011637 0.925503 32 (T2)--V -0.004263 1.250776 33 (T2)--V -0.004263 1.250776 34 (T2)--V -0.004263 1.250776 35 (T1)--V 0.038870 1.082433 36 (T1)--V 0.038870 1.082433 37 (T1)--V 0.038870 1.082433 38 (T2)--V 0.291596 1.860619 39 (T2)--V 0.291596 1.860619 40 (T2)--V 0.291596 1.860619 41 (E)--V 0.296755 1.612320 42 (E)--V 0.296755 1.612320 43 (A1)--V 0.371271 2.562282 44 (T2)--V 0.448430 1.799559 45 (T2)--V 0.448430 1.799559 46 (T2)--V 0.448430 1.799559 47 (T2)--V 0.548198 2.690428 48 (T2)--V 0.548198 2.690428 49 (T2)--V 0.548198 2.690428 50 (T1)--V 0.624812 2.184753 51 (T1)--V 0.624812 2.184753 52 (T1)--V 0.624812 2.184753 53 (T1)--V 0.678516 2.038805 54 (T1)--V 0.678516 2.038805 55 (T1)--V 0.678516 2.038805 56 (A1)--V 0.679629 2.464823 57 (A1)--V 0.729964 2.008834 58 (T2)--V 0.731158 2.542630 59 (T2)--V 0.731158 2.542630 60 (T2)--V 0.731158 2.542630 61 (E)--V 0.738234 2.409602 62 (E)--V 0.738234 2.409602 63 (T2)--V 0.779154 2.515061 64 (T2)--V 0.779154 2.515061 65 (T2)--V 0.779154 2.515061 66 (E)--V 1.035905 2.366872 67 (E)--V 1.035905 2.366872 68 (T2)--V 1.274930 2.475834 69 (T2)--V 1.274930 2.475834 70 (T2)--V 1.274930 2.475834 71 (T1)--V 1.302847 2.559919 72 (T1)--V 1.302847 2.559919 73 (T1)--V 1.302847 2.559919 74 (A1)--V 1.588127 3.270538 75 (T2)--V 1.618779 3.118132 76 (T2)--V 1.618779 3.118132 77 (T2)--V 1.618779 3.118132 78 (E)--V 1.638981 2.948465 79 (E)--V 1.638981 2.948465 80 (T2)--V 1.692677 3.372795 81 (T2)--V 1.692677 3.372795 82 (T2)--V 1.692677 3.372795 83 (T1)--V 1.822280 2.892471 84 (T1)--V 1.822280 2.892471 85 (T1)--V 1.822280 2.892471 86 (A2)--V 1.836611 2.834269 87 (T2)--V 1.868549 3.234726 88 (T2)--V 1.868549 3.234726 89 (T2)--V 1.868549 3.234726 90 (A1)--V 1.905963 3.698674 91 (T1)--V 1.913228 3.202607 92 (T1)--V 1.913228 3.202607 93 (T1)--V 1.913228 3.202607 94 (E)--V 1.923649 3.138792 95 (E)--V 1.923649 3.138792 96 (T2)--V 2.104964 3.465579 97 (T2)--V 2.104964 3.465579 98 (T2)--V 2.104964 3.465579 99 (T1)--V 2.218186 3.347283 100 (T1)--V 2.218186 3.347283 101 (T1)--V 2.218186 3.347283 102 (E)--V 2.407169 3.679648 103 (E)--V 2.407169 3.679648 104 (T2)--V 2.441419 3.628157 105 (T2)--V 2.441419 3.628157 106 (T2)--V 2.441419 3.628157 107 (A1)--V 2.472431 3.568759 108 (T2)--V 2.478435 3.768932 109 (T2)--V 2.478435 3.768932 110 (T2)--V 2.478435 3.768932 111 (T1)--V 2.664093 3.788465 112 (T1)--V 2.664093 3.788465 113 (T1)--V 2.664093 3.788465 114 (E)--V 2.712651 4.020587 115 (E)--V 2.712651 4.020587 116 (T2)--V 2.752761 4.201813 117 (T2)--V 2.752761 4.201813 118 (T2)--V 2.752761 4.201813 119 (A1)--V 2.959814 4.909525 120 (T2)--V 3.037587 4.951341 121 (T2)--V 3.037587 4.951341 122 (T2)--V 3.037587 4.951341 123 (T1)--V 3.205255 5.056625 124 (T1)--V 3.205255 5.056625 125 (T1)--V 3.205255 5.056625 126 (T2)--V 3.233245 5.099061 127 (T2)--V 3.233245 5.099061 128 (T2)--V 3.233245 5.099061 129 (E)--V 3.324531 5.147183 130 (E)--V 3.324531 5.147183 131 (A1)--V 3.963121 10.541324 132 (A1)--V 4.311279 10.095414 133 (T2)--V 4.331720 10.115420 134 (T2)--V 4.331720 10.115420 135 (T2)--V 4.331720 10.115420 Total kinetic energy from orbitals= 2.120115851092D+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: [N(Me3)4]+ Frequency 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) 1.11516 -0.47638 3 C 1 S Ryd( 3S) 0.00132 1.10830 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 0.48240 7 C 1 py Val( 2p) 1.11811 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48240 9 C 1 pz Val( 2p) 1.11811 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48240 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 2.37461 19 H 2 py Ryd( 2p) 0.00019 2.37461 20 H 2 pz Ryd( 2p) 0.00012 2.35336 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) 0.00012 2.35336 24 H 3 py Ryd( 2p) 0.00019 2.37461 25 H 3 pz Ryd( 2p) 0.00019 2.37461 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) 0.00019 2.37461 29 H 4 py Ryd( 2p) 0.00012 2.35336 30 H 4 pz Ryd( 2p) 0.00019 2.37461 31 C 5 S Cor( 1S) 1.99947 -10.29166 32 C 5 S Val( 2S) 1.11516 -0.47638 33 C 5 S Ryd( 3S) 0.00132 1.10830 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 0.48240 37 C 5 py Val( 2p) 1.11811 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48240 39 C 5 pz Val( 2p) 1.11811 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48240 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 2.37461 49 H 6 py Ryd( 2p) 0.00012 2.35336 50 H 6 pz Ryd( 2p) 0.00019 2.37461 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 2.37461 54 H 7 py Ryd( 2p) 0.00019 2.37461 55 H 7 pz Ryd( 2p) 0.00012 2.35336 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 2.35336 59 H 8 py Ryd( 2p) 0.00019 2.37461 60 H 8 pz Ryd( 2p) 0.00019 2.37461 61 C 9 S Cor( 1S) 1.99947 -10.29166 62 C 9 S Val( 2S) 1.11516 -0.47638 63 C 9 S Ryd( 3S) 0.00132 1.10830 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 0.48240 67 C 9 py Val( 2p) 1.11811 -0.28836 68 C 9 py Ryd( 3p) 0.00313 0.48240 69 C 9 pz Val( 2p) 1.11811 -0.28836 70 C 9 pz Ryd( 3p) 0.00313 0.48240 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 2.35336 79 H 10 py Ryd( 2p) 0.00019 2.37461 80 H 10 pz Ryd( 2p) 0.00019 2.37461 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 2.37461 84 H 11 py Ryd( 2p) 0.00012 2.35336 85 H 11 pz Ryd( 2p) 0.00019 2.37461 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 2.37461 89 H 12 py Ryd( 2p) 0.00019 2.37461 90 H 12 pz Ryd( 2p) 0.00012 2.35336 91 C 13 S Cor( 1S) 1.99947 -10.29166 92 C 13 S Val( 2S) 1.11516 -0.47638 93 C 13 S Ryd( 3S) 0.00132 1.10830 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 0.48240 97 C 13 py Val( 2p) 1.11811 -0.28836 98 C 13 py Ryd( 3p) 0.00313 0.48240 99 C 13 pz Val( 2p) 1.11811 -0.28836 100 C 13 pz Ryd( 3p) 0.00313 0.48240 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 2.37461 109 H 14 py Ryd( 2p) 0.00019 2.37461 110 H 14 pz Ryd( 2p) 0.00012 2.35336 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) 0.00012 2.35336 114 H 15 py Ryd( 2p) 0.00019 2.37461 115 H 15 pz Ryd( 2p) 0.00019 2.37461 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) 0.00019 2.37461 119 H 16 py Ryd( 2p) 0.00012 2.35336 120 H 16 pz Ryd( 2p) 0.00019 2.37461 121 N 17 S Cor( 1S) 1.99950 -14.47975 122 N 17 S Val( 2S) 1.25377 -0.81911 123 N 17 S Ryd( 3S) 0.00062 1.57254 124 N 17 S Ryd( 4S) 0.00000 3.84430 125 N 17 px Val( 2p) 1.34533 -0.49710 126 N 17 px Ryd( 3p) 0.00024 0.77513 127 N 17 py Val( 2p) 1.34533 -0.49710 128 N 17 py Ryd( 3p) 0.00024 0.77513 129 N 17 pz Val( 2p) 1.34533 -0.49710 130 N 17 pz Ryd( 3p) 0.00024 0.77513 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 -0.48345 1.99947 4.46949 0.01449 6.48345 H 2 0.26908 0.00000 0.72992 0.00100 0.73092 H 3 0.26908 0.00000 0.72992 0.00100 0.73092 H 4 0.26908 0.00000 0.72992 0.00100 0.73092 C 5 -0.48345 1.99947 4.46949 0.01449 6.48345 H 6 0.26908 0.00000 0.72992 0.00100 0.73092 H 7 0.26908 0.00000 0.72992 0.00100 0.73092 H 8 0.26908 0.00000 0.72992 0.00100 0.73092 C 9 -0.48345 1.99947 4.46949 0.01449 6.48345 H 10 0.26908 0.00000 0.72992 0.00100 0.73092 H 11 0.26908 0.00000 0.72992 0.00100 0.73092 H 12 0.26908 0.00000 0.72992 0.00100 0.73092 C 13 -0.48345 1.99947 4.46949 0.01449 6.48345 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 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 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 -0.5152 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 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -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 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 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 0.5152 -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 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 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 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 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 0.1956 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1956 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1911 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.42( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.67( 93.77%) 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 0.0294 -0.0201 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 -0.0201 0.0294 0.0294 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0201 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 -0.1956 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1956 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1911 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.42( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.67( 93.77%) 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 0.1956 -0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1956 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1911 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.42( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.67( 93.77%) 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 -0.1956 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 0.1956 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 0.1911 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.42( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.67( 93.77%) 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 -0.0294 0.0201 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 -0.0201 -0.0294 -0.0294 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0201 -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%)d16.56( 94.31%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.69%)d16.56( 94.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2378 0.9711 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.69%)d16.56( 94.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2378 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.35%)d 0.06( 5.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.2377 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.35%)d 0.06( 5.65%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2377 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.35%)d 0.06( 5.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.0000 0.0000 0.0000 0.2377 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 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 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 0.5152 -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 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 122. (0.00459) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 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 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 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 -0.5152 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 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 134. (0.00459) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -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 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -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 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 9 - 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 /133. BD*( 1) C 13 - H 15 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 /120. BD*( 1) C 1 - H 2 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 /134. BD*( 1) C 13 - H 16 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 /122. BD*( 1) C 1 - H 4 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 /132. BD*( 1) C 13 - H 14 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 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 5 - 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 /121. BD*( 1) C 1 - H 3 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 127(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 135(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 131(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90689 45(v),125(v),129(v),133(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),120(v),128(v),134(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),122(v),126(v),132(v) 44(v),22(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71141 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71141 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71141 127(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90689 67(v),121(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 -14.47989 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 0.91433 25. RY*( 4) C 1 0.00027 0.83224 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 1.83151 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 2.77213 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 2.77213 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 2.77213 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 0.91433 47. RY*( 4) C 5 0.00027 0.83224 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 1.83151 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 2.77213 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 2.77213 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 2.77213 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 0.91433 69. RY*( 4) C 9 0.00027 0.83224 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 1.83151 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 2.77213 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 2.77213 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 2.77213 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 0.91433 91. RY*( 4) C 13 0.00027 0.83224 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 1.83151 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 2.77213 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 2.77213 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 2.77213 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 1.57224 113. RY*( 4) N 17 0.00058 2.12476 114. RY*( 5) N 17 0.00058 2.12476 115. RY*( 6) N 17 0.00058 2.12476 116. RY*( 7) N 17 0.00022 0.78941 117. RY*( 8) N 17 0.00022 0.78941 118. RY*( 9) N 17 0.00022 0.78941 119. RY*( 10) N 17 0.00000 3.84431 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 0.06154 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 0.06154 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 0.06154 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 0.06154 ------------------------------- Total Lewis 41.82963 ( 99.5944%) 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 --- -0.0006 -0.0002 0.0002 34.7041 34.7041 34.7041 Low frequencies --- 216.7021 316.0377 316.0377 Diagonal vibrational polarizability: 1.3864921 1.3864921 1.3864921 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 -- 216.7021 315.9633 315.9633 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 0.00 -0.02 0.02 -0.02 0.00 0.02 2 1 -0.20 0.20 0.00 0.19 -0.20 0.03 -0.23 0.23 0.03 3 1 0.00 -0.20 0.20 0.00 0.16 -0.16 -0.03 -0.22 0.23 4 1 0.20 0.00 -0.20 -0.20 -0.03 0.20 0.20 0.00 -0.20 5 6 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.00 -0.02 6 1 -0.20 0.00 -0.20 -0.20 -0.03 -0.20 0.20 0.00 0.20 7 1 0.20 -0.20 0.00 0.19 -0.20 -0.03 -0.23 0.23 -0.03 8 1 0.00 0.20 0.20 0.00 0.16 0.16 -0.03 -0.22 -0.23 9 6 0.00 0.00 0.00 0.00 0.02 0.02 0.02 0.00 -0.02 10 1 0.00 -0.20 -0.20 0.00 -0.20 -0.20 0.03 -0.20 -0.20 11 1 -0.20 0.00 0.20 -0.22 0.03 0.23 -0.16 0.00 0.16 12 1 0.20 0.20 0.00 0.23 0.23 0.03 0.20 0.19 -0.03 13 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.02 0.00 0.02 14 1 -0.20 -0.20 0.00 0.23 0.23 -0.03 0.20 0.19 0.03 15 1 0.00 0.20 -0.20 0.00 -0.20 0.20 0.03 -0.20 0.20 16 1 0.20 0.00 0.20 -0.22 0.03 -0.23 -0.16 0.00 -0.16 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 -- 315.9633 363.4118 363.4118 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 -0.02 0.02 0.00 -0.12 0.12 0.00 -0.07 -0.07 0.14 2 1 0.18 -0.18 0.00 -0.17 0.17 0.00 0.01 0.01 0.30 3 1 -0.03 0.22 -0.21 -0.26 0.08 -0.09 -0.15 -0.15 0.14 4 1 -0.22 0.03 0.21 -0.08 0.26 0.09 -0.15 -0.15 0.14 5 6 0.02 -0.02 0.00 0.12 -0.12 0.00 0.07 0.07 0.14 6 1 0.22 -0.03 0.21 0.08 -0.26 0.09 0.15 0.15 0.14 7 1 -0.18 0.18 0.00 0.17 -0.17 0.00 -0.01 -0.01 0.30 8 1 0.03 -0.22 -0.21 0.26 -0.08 -0.09 0.15 0.15 0.14 9 6 -0.02 -0.02 0.00 0.12 0.12 0.00 0.07 -0.07 -0.14 10 1 -0.03 -0.22 -0.21 0.26 0.08 0.09 0.15 -0.15 -0.14 11 1 -0.22 -0.03 0.21 0.08 0.26 -0.09 0.15 -0.15 -0.14 12 1 0.18 0.18 0.00 0.17 0.17 0.00 -0.01 0.01 -0.30 13 6 0.02 0.02 0.00 -0.12 -0.12 0.00 -0.07 0.07 -0.14 14 1 -0.18 -0.18 0.00 -0.17 -0.17 0.00 0.01 -0.01 -0.30 15 1 0.03 0.22 -0.21 -0.26 -0.08 0.09 -0.15 0.15 -0.14 16 1 0.22 0.03 0.21 -0.08 -0.26 -0.09 -0.15 0.15 -0.14 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 -- 457.6753 457.6753 457.6753 Red. masses -- 2.3732 2.3732 2.3732 Frc consts -- 0.2929 0.2929 0.2929 IR Inten -- 0.2624 0.2624 0.2624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 -0.15 0.09 -0.09 0.00 -0.11 -0.11 0.02 2 1 -0.13 -0.13 -0.28 0.17 -0.17 0.00 -0.01 0.00 0.23 3 1 0.00 0.01 -0.16 0.30 -0.03 0.14 -0.20 -0.21 0.03 4 1 0.01 0.02 -0.15 0.02 -0.30 -0.15 -0.21 -0.20 0.03 5 6 -0.06 -0.06 0.16 0.09 -0.09 0.00 0.11 0.11 0.02 6 1 0.02 0.03 0.15 0.03 -0.30 0.15 0.21 0.20 0.02 7 1 -0.13 -0.13 0.29 0.17 -0.17 0.01 0.01 0.01 0.21 8 1 0.02 0.02 0.16 0.30 -0.02 -0.14 0.20 0.21 0.03 9 6 0.09 0.09 0.00 -0.06 0.07 -0.16 -0.11 0.11 0.02 10 1 0.29 0.03 0.15 0.02 -0.01 -0.15 -0.21 0.21 0.03 11 1 0.02 0.30 -0.14 0.01 -0.01 -0.16 -0.21 0.19 0.03 12 1 0.17 0.17 0.01 -0.13 0.13 -0.28 -0.01 0.00 0.22 13 6 0.10 0.09 0.00 -0.06 0.06 0.16 0.11 -0.11 0.02 14 1 0.17 0.17 0.00 -0.13 0.13 0.28 0.00 -0.01 0.22 15 1 0.30 0.02 -0.15 0.02 -0.02 0.15 0.19 -0.21 0.03 16 1 0.03 0.29 0.14 0.02 -0.01 0.16 0.21 -0.21 0.02 17 7 -0.10 -0.11 0.00 -0.11 0.10 0.00 0.00 0.00 -0.15 10 11 12 A1 T2 T2 Frequencies -- 735.8771 943.1548 943.1548 Red. masses -- 4.0384 2.6876 2.6876 Frc consts -- 1.2885 1.4086 1.4086 IR Inten -- 0.0000 21.4217 21.4217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 0.06 0.06 -0.01 0.13 0.13 0.15 2 1 -0.15 -0.15 -0.13 0.23 0.23 0.30 0.04 0.04 -0.02 3 1 -0.13 -0.15 -0.15 -0.12 -0.14 0.00 0.10 0.14 0.10 4 1 -0.15 -0.13 -0.15 -0.15 -0.13 0.00 0.15 0.10 0.10 5 6 0.15 0.15 -0.15 -0.13 -0.13 0.08 0.06 0.06 -0.12 6 1 0.15 0.13 -0.15 0.02 0.03 0.07 0.20 0.16 -0.08 7 1 0.15 0.15 -0.13 -0.20 -0.20 0.23 -0.11 -0.11 0.21 8 1 0.13 0.15 -0.15 0.04 0.03 0.06 0.16 0.20 -0.08 9 6 0.15 -0.15 0.15 0.11 -0.08 0.04 -0.01 -0.07 0.01 10 1 0.13 -0.15 0.15 -0.16 0.13 -0.04 0.22 -0.10 0.22 11 1 0.15 -0.13 0.15 -0.04 0.00 0.11 -0.16 0.27 -0.20 12 1 0.15 -0.15 0.13 0.19 -0.24 0.26 0.16 0.01 0.09 13 6 -0.15 0.15 0.15 -0.08 0.11 0.04 -0.07 -0.01 0.01 14 1 -0.15 0.15 0.13 -0.24 0.19 0.27 0.01 0.16 0.09 15 1 -0.13 0.15 0.15 0.00 -0.04 0.10 0.27 -0.16 -0.20 16 1 -0.15 0.13 0.15 0.13 -0.17 -0.04 -0.10 0.22 0.22 17 7 0.00 0.00 0.00 0.05 0.06 -0.22 -0.16 -0.16 -0.08 13 14 15 T2 T1 T1 Frequencies -- 943.1548 1080.2432 1080.2432 Red. masses -- 2.6876 1.1939 1.1939 Frc consts -- 1.4086 0.8209 0.8209 IR Inten -- 21.4217 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 0.00 0.05 -0.05 -0.05 0.00 0.04 2 1 0.09 -0.09 0.00 0.23 0.13 0.25 -0.09 -0.21 -0.21 3 1 0.26 0.14 0.22 -0.02 -0.13 0.10 0.23 0.21 0.12 4 1 -0.14 -0.26 -0.22 -0.23 -0.23 -0.10 0.09 -0.02 -0.12 5 6 -0.04 0.04 0.00 0.00 0.05 0.05 -0.05 0.00 -0.04 6 1 -0.14 -0.26 0.22 -0.23 -0.23 0.10 0.09 -0.02 0.12 7 1 0.09 -0.09 0.00 0.23 0.13 -0.25 -0.09 -0.21 0.21 8 1 0.26 0.14 -0.22 -0.02 -0.13 -0.10 0.23 0.21 -0.12 9 6 0.10 -0.10 0.14 0.00 -0.05 -0.04 0.05 0.00 -0.05 10 1 0.14 -0.19 0.10 0.02 0.09 0.12 -0.23 0.23 -0.10 11 1 0.18 -0.14 0.10 -0.21 0.23 -0.12 -0.13 0.02 0.10 12 1 -0.04 0.04 -0.12 0.21 -0.09 0.21 0.13 -0.23 0.25 13 6 0.10 -0.10 -0.14 0.00 -0.05 0.04 0.05 0.00 0.05 14 1 -0.04 0.04 0.12 0.21 -0.09 -0.21 0.13 -0.23 -0.25 15 1 0.14 -0.18 -0.10 0.02 0.09 -0.12 -0.23 0.23 0.10 16 1 0.18 -0.14 -0.10 -0.21 0.23 0.12 -0.13 0.02 -0.10 17 7 -0.17 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1080.2432 1187.7027 1187.7027 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 -0.05 0.00 0.03 0.03 -0.07 -0.06 0.06 0.00 2 1 -0.11 0.11 0.00 0.19 0.20 0.25 0.11 -0.11 0.00 3 1 -0.23 -0.11 -0.22 -0.12 -0.19 0.00 0.21 0.11 0.23 4 1 0.11 0.23 0.22 -0.19 -0.12 0.00 -0.11 -0.21 -0.23 5 6 -0.05 0.05 0.00 -0.03 -0.03 -0.07 0.06 -0.06 0.00 6 1 -0.11 -0.23 0.22 0.19 0.12 0.00 0.11 0.21 -0.23 7 1 0.11 -0.11 0.00 -0.19 -0.20 0.25 -0.11 0.11 0.00 8 1 0.23 0.11 -0.22 0.12 0.19 0.00 -0.21 -0.11 0.23 9 6 0.05 0.05 0.00 -0.03 0.03 0.07 0.06 0.06 0.00 10 1 -0.23 0.11 -0.22 0.12 -0.19 0.00 -0.21 0.11 -0.23 11 1 0.11 -0.23 0.22 0.19 -0.12 0.00 0.11 -0.21 0.23 12 1 -0.11 -0.11 0.00 -0.19 0.20 -0.25 -0.11 -0.11 0.00 13 6 -0.05 -0.05 0.00 0.03 -0.03 0.07 -0.06 -0.06 0.00 14 1 0.11 0.11 0.00 0.19 -0.20 -0.25 0.11 0.11 0.00 15 1 0.23 -0.11 -0.22 -0.12 0.19 0.00 0.21 -0.11 -0.23 16 1 -0.11 0.23 0.22 -0.19 0.12 0.00 -0.11 0.21 0.23 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 -- 1305.6660 1305.6660 1305.6660 Red. masses -- 2.0709 2.0709 2.0709 Frc consts -- 2.0800 2.0800 2.0800 IR Inten -- 1.0684 1.0684 1.0684 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.07 0.00 -0.02 -0.03 0.10 0.05 0.05 0.01 2 1 -0.19 0.21 0.01 -0.21 -0.19 -0.24 0.06 0.05 0.02 3 1 -0.21 -0.09 -0.28 0.08 0.26 -0.08 -0.09 -0.10 0.02 4 1 0.07 0.20 0.28 0.26 0.10 -0.06 -0.11 -0.10 0.01 5 6 0.08 -0.07 0.00 0.00 -0.01 0.09 0.06 0.06 0.04 6 1 0.08 0.20 -0.28 -0.16 -0.02 -0.07 -0.23 -0.13 -0.04 7 1 -0.21 0.20 0.01 0.13 0.15 -0.19 0.16 0.15 -0.15 8 1 -0.21 -0.07 0.28 -0.04 -0.17 -0.04 -0.13 -0.22 -0.05 9 6 0.06 -0.06 -0.02 -0.03 -0.01 0.09 0.07 0.08 0.03 10 1 -0.12 0.18 0.03 0.11 -0.23 0.01 -0.18 0.01 -0.29 11 1 -0.18 0.11 0.04 0.18 0.00 -0.14 0.14 -0.22 0.25 12 1 0.11 -0.12 0.10 -0.11 0.22 -0.21 -0.25 -0.15 -0.06 13 6 0.06 -0.06 0.01 -0.01 -0.04 0.09 0.08 0.07 0.03 14 1 0.10 -0.11 -0.08 0.23 -0.12 -0.22 -0.15 -0.24 -0.06 15 1 -0.12 0.17 -0.02 -0.01 0.20 -0.14 -0.21 0.13 0.25 16 1 -0.16 0.11 -0.04 -0.24 0.12 0.01 0.02 -0.18 -0.29 17 7 -0.16 0.15 0.01 0.04 0.05 -0.21 -0.15 -0.15 -0.06 22 23 24 T2 T2 T2 Frequencies -- 1455.8247 1455.8247 1455.8247 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4265 1.4265 1.4265 IR Inten -- 5.9106 5.9106 5.9106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 0.00 0.00 0.00 -0.03 -0.03 -0.02 2 1 0.17 0.17 0.36 -0.02 0.02 0.00 0.09 0.09 0.20 3 1 0.35 0.15 0.17 -0.01 0.00 -0.02 0.22 0.12 0.09 4 1 0.15 0.35 0.17 0.00 0.01 0.02 0.12 0.22 0.09 5 6 -0.04 -0.04 0.04 0.00 -0.01 0.00 0.03 0.03 -0.03 6 1 0.14 0.31 -0.16 0.00 0.01 -0.02 -0.14 -0.27 0.11 7 1 0.16 0.16 -0.33 -0.02 0.02 0.00 -0.12 -0.12 0.25 8 1 0.31 0.14 -0.16 -0.01 0.00 0.02 -0.27 -0.14 0.11 9 6 0.00 0.01 0.00 -0.04 0.04 -0.04 -0.03 0.03 -0.02 10 1 0.01 -0.01 -0.01 0.33 -0.15 0.17 0.24 -0.13 0.10 11 1 0.01 -0.03 0.03 0.15 -0.33 0.17 0.13 -0.24 0.10 12 1 -0.01 -0.03 0.02 0.17 -0.17 0.34 0.11 -0.10 0.23 13 6 0.01 0.00 0.00 -0.04 0.04 0.04 0.03 -0.03 -0.02 14 1 -0.03 -0.01 0.02 0.17 -0.17 -0.34 -0.10 0.10 0.23 15 1 -0.03 0.01 0.03 0.33 -0.15 -0.17 -0.24 0.13 0.10 16 1 -0.01 0.01 -0.01 0.15 -0.33 -0.17 -0.13 0.24 0.10 17 7 -0.03 -0.03 0.00 -0.03 0.03 0.00 0.00 0.00 -0.04 25 26 27 T1 T1 T1 Frequencies -- 1489.7993 1489.7993 1489.7993 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 0.02 -0.02 0.00 0.01 0.02 -0.03 -0.02 0.01 0.01 2 1 -0.25 0.24 -0.01 0.00 -0.16 -0.19 0.20 -0.14 0.07 3 1 0.15 0.17 -0.04 0.05 -0.27 0.31 -0.13 -0.05 -0.06 4 1 -0.20 -0.13 0.09 -0.15 0.14 0.27 0.21 0.06 -0.15 5 6 -0.02 0.02 0.00 0.01 0.02 0.03 -0.02 0.01 -0.01 6 1 0.18 0.15 0.05 -0.18 0.12 -0.28 0.20 0.06 0.15 7 1 0.25 -0.27 0.01 -0.04 -0.12 0.19 0.19 -0.14 -0.07 8 1 -0.14 -0.21 -0.09 0.07 -0.24 -0.30 -0.13 -0.04 0.06 9 6 0.02 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.01 -0.03 10 1 0.14 -0.17 -0.05 -0.07 0.22 0.16 0.13 0.17 0.28 11 1 -0.19 0.13 0.07 0.06 -0.14 0.06 -0.26 -0.06 0.31 12 1 -0.24 -0.24 -0.01 0.16 0.22 -0.07 -0.14 0.02 -0.19 13 6 -0.02 -0.02 0.00 -0.01 -0.02 0.01 0.02 -0.01 0.03 14 1 0.26 0.27 0.01 0.12 0.18 0.07 -0.14 0.01 0.19 15 1 -0.15 0.20 -0.08 -0.05 0.19 -0.15 0.13 0.17 -0.27 16 1 0.19 -0.15 0.06 0.03 -0.12 -0.07 -0.26 -0.06 -0.31 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 -- 1504.1377 1504.1377 1509.3437 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 0.02 0.00 0.01 0.01 -0.02 0.04 0.04 0.04 2 1 0.25 -0.25 0.00 -0.08 -0.08 -0.17 -0.11 -0.11 -0.24 3 1 -0.15 -0.19 0.06 0.09 -0.18 0.25 -0.24 -0.11 -0.11 4 1 0.19 0.15 -0.06 -0.18 0.08 0.26 -0.11 -0.24 -0.11 5 6 0.02 -0.02 0.00 -0.01 -0.01 -0.02 -0.04 -0.04 0.04 6 1 -0.19 -0.15 -0.06 0.18 -0.08 0.26 0.11 0.24 -0.11 7 1 -0.25 0.25 0.00 0.08 0.08 -0.17 0.11 0.11 -0.24 8 1 0.15 0.19 0.06 -0.09 0.18 0.25 0.24 0.11 -0.11 9 6 0.02 0.02 0.00 -0.01 0.01 0.02 -0.04 0.04 -0.04 10 1 0.15 -0.19 -0.06 -0.09 -0.18 -0.25 0.24 -0.11 0.11 11 1 -0.19 0.15 0.06 0.18 0.08 -0.26 0.11 -0.24 0.11 12 1 -0.25 -0.25 0.00 0.08 -0.08 0.17 0.11 -0.11 0.24 13 6 -0.02 -0.02 0.00 0.01 -0.01 0.02 0.04 -0.04 -0.04 14 1 0.25 0.25 0.00 -0.08 0.08 0.17 -0.11 0.11 0.24 15 1 -0.15 0.19 -0.06 0.09 0.18 -0.25 -0.24 0.11 0.11 16 1 0.19 -0.15 0.06 -0.18 -0.08 -0.26 -0.11 0.24 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 -- 1534.6137 1534.6137 1534.6137 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4677 1.4677 1.4677 IR Inten -- 53.1820 53.1820 53.1820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 0.01 2 1 0.30 -0.29 0.00 0.09 0.09 0.20 0.06 0.06 0.12 3 1 -0.20 -0.24 0.05 -0.10 0.17 -0.27 -0.05 0.11 -0.15 4 1 0.24 0.20 -0.06 0.17 -0.10 -0.27 0.11 -0.05 -0.15 5 6 -0.02 0.02 0.00 0.01 0.01 0.01 0.00 0.00 -0.02 6 1 0.24 0.20 0.05 -0.15 0.09 -0.24 0.13 -0.07 0.19 7 1 0.29 -0.30 0.00 -0.08 -0.07 0.17 0.07 0.07 -0.15 8 1 -0.20 -0.24 -0.06 0.09 -0.15 -0.24 -0.07 0.13 0.19 9 6 0.00 0.00 0.02 -0.01 0.01 0.01 -0.02 -0.02 0.00 10 1 -0.06 -0.12 -0.18 -0.11 -0.14 -0.25 -0.19 0.25 0.08 11 1 0.12 0.06 -0.18 0.18 0.08 -0.26 0.23 -0.21 -0.03 12 1 0.07 -0.07 0.14 0.11 -0.06 0.18 0.29 0.30 -0.02 13 6 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.02 -0.02 0.00 14 1 0.07 -0.06 -0.13 -0.06 0.11 0.19 0.30 0.29 -0.02 15 1 -0.06 -0.12 0.17 0.08 0.18 -0.26 -0.21 0.23 -0.03 16 1 0.12 0.06 0.17 -0.14 -0.11 -0.25 0.25 -0.19 0.08 17 7 -0.04 0.04 0.00 0.00 0.00 0.05 -0.04 -0.04 0.00 34 35 36 T2 T2 T2 Frequencies -- 3088.3528 3088.3528 3088.3528 Red. masses -- 1.0301 1.0301 1.0301 Frc consts -- 5.7885 5.7885 5.7885 IR Inten -- 1.0701 1.0701 1.0701 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 2 1 -0.17 -0.17 0.18 -0.16 -0.16 0.17 -0.16 -0.16 0.17 3 1 0.19 -0.18 -0.18 0.17 -0.16 -0.16 0.17 -0.16 -0.16 4 1 -0.17 0.18 -0.17 -0.16 0.17 -0.16 -0.16 0.17 -0.16 5 6 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 6 1 -0.17 0.18 0.17 -0.15 0.16 0.15 0.17 -0.18 -0.17 7 1 -0.17 -0.17 -0.18 -0.15 -0.15 -0.16 0.17 0.17 0.18 8 1 0.18 -0.17 0.17 0.16 -0.15 0.15 -0.18 0.17 -0.17 9 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 10 1 0.17 0.16 -0.16 -0.18 -0.16 0.17 0.17 0.16 -0.16 11 1 -0.16 -0.17 -0.16 0.17 0.18 0.17 -0.16 -0.17 -0.16 12 1 -0.16 0.16 0.17 0.16 -0.16 -0.18 -0.17 0.17 0.18 13 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 14 1 -0.15 0.15 -0.16 0.17 -0.17 0.18 0.16 -0.16 0.17 15 1 0.17 0.16 0.16 -0.18 -0.17 -0.17 -0.17 -0.16 -0.16 16 1 -0.15 -0.16 0.15 0.18 0.19 -0.18 0.16 0.17 -0.16 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.5306 3190.2933 3190.2933 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8276 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 0.04 0.00 -0.04 0.00 -0.03 0.03 2 1 -0.16 -0.16 0.17 -0.21 -0.21 0.22 0.19 0.18 -0.20 3 1 0.17 -0.16 -0.16 -0.22 0.22 0.21 -0.01 0.01 0.02 4 1 -0.16 0.17 -0.16 0.00 0.00 -0.01 -0.20 0.21 -0.20 5 6 -0.01 -0.01 0.01 0.03 0.00 0.04 0.00 -0.03 -0.03 6 1 0.16 -0.17 -0.16 0.03 -0.03 -0.02 -0.20 0.21 0.20 7 1 0.16 0.16 0.17 -0.21 -0.21 -0.22 0.19 0.18 0.20 8 1 -0.17 0.16 -0.16 -0.19 0.19 -0.18 -0.02 0.01 -0.02 9 6 -0.01 0.01 -0.01 -0.03 0.00 0.03 0.00 0.03 0.04 10 1 -0.17 -0.16 0.16 0.19 0.19 -0.18 0.02 0.02 -0.01 11 1 0.16 0.17 0.16 -0.01 0.00 0.00 -0.20 -0.21 -0.19 12 1 0.16 -0.16 -0.17 0.18 -0.19 -0.20 0.21 -0.21 -0.22 13 6 0.01 -0.01 -0.01 -0.04 0.00 -0.03 0.00 0.03 -0.04 14 1 -0.16 0.16 -0.17 0.18 -0.19 0.20 0.21 -0.21 0.22 15 1 0.17 0.16 0.16 0.22 0.22 0.21 0.01 0.02 0.01 16 1 -0.16 -0.17 0.16 0.02 0.03 -0.03 -0.20 -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 -- 3190.2933 3191.1280 3191.1280 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6489 6.6597 6.6597 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 0.03 0.00 0.02 0.02 -0.04 2 1 0.02 0.01 -0.02 -0.01 0.01 0.00 -0.23 -0.23 0.24 3 1 -0.19 0.18 0.19 0.21 -0.20 -0.20 -0.12 0.12 0.11 4 1 -0.20 0.21 -0.20 0.20 -0.21 0.20 0.12 -0.12 0.11 5 6 -0.04 0.03 0.00 0.03 -0.03 0.00 -0.02 -0.02 -0.04 6 1 0.19 -0.21 -0.20 -0.20 0.21 0.20 -0.12 0.12 0.11 7 1 0.01 0.02 0.02 0.01 -0.01 0.00 0.23 0.23 0.24 8 1 0.22 -0.21 0.22 -0.21 0.20 -0.20 0.12 -0.12 0.11 9 6 0.04 0.03 0.00 0.03 0.03 0.00 -0.02 0.02 0.04 10 1 -0.22 -0.21 0.22 -0.21 -0.20 0.20 0.12 0.12 -0.11 11 1 -0.20 -0.21 -0.20 -0.20 -0.21 -0.20 -0.12 -0.12 -0.11 12 1 -0.01 0.02 0.01 0.01 0.01 0.00 0.23 -0.23 -0.24 13 6 -0.03 -0.03 0.00 -0.03 -0.03 0.00 0.02 -0.02 0.04 14 1 -0.02 0.01 -0.01 -0.01 -0.01 0.00 -0.23 0.23 -0.24 15 1 0.19 0.18 0.19 0.21 0.20 0.20 -0.12 -0.12 -0.11 16 1 0.19 0.21 -0.20 0.20 0.21 -0.20 0.12 0.12 -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 -- 3195.2624 3195.2624 3195.2624 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6696 6.6696 6.6696 IR Inten -- 0.7817 0.7817 0.7817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 0.02 -0.04 0.02 -0.02 -0.02 0.04 2 1 0.11 0.12 -0.12 0.12 0.11 -0.12 0.23 0.23 -0.24 3 1 0.24 -0.23 -0.23 -0.12 0.12 0.12 0.12 -0.12 -0.11 4 1 0.11 -0.12 0.12 -0.23 0.24 -0.23 -0.12 0.12 -0.12 5 6 -0.04 0.02 -0.02 0.02 -0.04 -0.02 0.02 0.02 0.04 6 1 0.11 -0.12 -0.12 -0.23 0.24 0.23 0.12 -0.12 -0.11 7 1 0.12 0.12 0.12 0.12 0.12 0.13 -0.23 -0.23 -0.24 8 1 0.24 -0.23 0.23 -0.12 0.11 -0.12 -0.12 0.12 -0.11 9 6 -0.04 -0.02 0.02 -0.02 -0.04 -0.02 -0.02 0.02 0.04 10 1 0.24 0.23 -0.23 0.12 0.11 -0.12 0.13 0.12 -0.12 11 1 0.11 0.12 0.12 0.23 0.24 0.23 -0.12 -0.12 -0.11 12 1 0.11 -0.12 -0.12 -0.13 0.12 0.13 0.23 -0.23 -0.24 13 6 -0.04 -0.02 -0.02 -0.02 -0.04 0.02 0.02 -0.02 0.04 14 1 0.11 -0.12 0.12 -0.12 0.11 -0.12 -0.23 0.23 -0.24 15 1 0.24 0.23 0.23 0.12 0.11 0.12 -0.12 -0.12 -0.11 16 1 0.11 0.12 -0.12 0.23 0.24 -0.23 0.13 0.13 -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 -- 390.85839 390.85839 390.85839 X 0.69580 0.71824 0.00000 Y 0.71824 -0.69580 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22160 0.22160 0.22160 Rotational constants (GHZ): 4.61738 4.61738 4.61738 Zero-point vibrational energy 431976.1 (Joules/Mol) 103.24476 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 311.79 454.60 454.60 454.60 522.87 (Kelvin) 522.87 658.49 658.49 658.49 1058.76 1356.99 1356.99 1356.99 1554.23 1554.23 1554.23 1708.84 1708.84 1878.56 1878.56 1878.56 2094.60 2094.60 2094.60 2143.49 2143.49 2143.49 2164.12 2164.12 2171.61 2207.96 2207.96 2207.96 4443.45 4443.45 4443.45 4453.77 4590.11 4590.11 4590.11 4591.32 4591.32 4597.26 4597.26 4597.26 Zero-point correction= 0.164531 (Hartree/Particle) Thermal correction to Energy= 0.171011 Thermal correction to Enthalpy= 0.171956 Thermal correction to Gibbs Free Energy= 0.138161 Sum of electronic and zero-point Energies= -214.016796 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 71.126 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.534 18.635 11.646 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 0.282020D-63 -63.549719 -146.328637 Total V=0 0.134625D+13 12.129125 27.928342 Vib (Bot) 0.154323D-74 -74.811570 -172.260005 Vib (Bot) 1 0.914045D+00 -0.039033 -0.089876 Vib (Bot) 2 0.596379D+00 -0.224478 -0.516879 Vib (Bot) 3 0.596379D+00 -0.224478 -0.516879 Vib (Bot) 4 0.596379D+00 -0.224478 -0.516879 Vib (Bot) 5 0.503211D+00 -0.298249 -0.686745 Vib (Bot) 6 0.503211D+00 -0.298249 -0.686745 Vib (Bot) 7 0.372348D+00 -0.429050 -0.987925 Vib (Bot) 8 0.372348D+00 -0.429050 -0.987925 Vib (Bot) 9 0.372348D+00 -0.429050 -0.987925 Vib (V=0) 0.736673D+01 0.867275 1.996973 Vib (V=0) 1 0.154186D+01 0.188046 0.432991 Vib (V=0) 2 0.127825D+01 0.106615 0.245489 Vib (V=0) 3 0.127825D+01 0.106615 0.245489 Vib (V=0) 4 0.127825D+01 0.106615 0.245489 Vib (V=0) 5 0.120938D+01 0.082563 0.190109 Vib (V=0) 6 0.120938D+01 0.082563 0.190109 Vib (V=0) 7 0.112341D+01 0.050539 0.116371 Vib (V=0) 8 0.112341D+01 0.050539 0.116371 Vib (V=0) 9 0.112341D+01 0.050539 0.116371 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728944D+04 3.862694 8.894182 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013526 -0.000013526 -0.000013526 2 1 -0.000004200 -0.000004200 0.000069114 3 1 0.000069114 -0.000004200 -0.000004200 4 1 -0.000004200 0.000069114 -0.000004200 5 6 0.000013526 0.000013526 -0.000013526 6 1 0.000004200 -0.000069114 -0.000004200 7 1 0.000004200 0.000004200 0.000069114 8 1 -0.000069114 0.000004200 -0.000004200 9 6 0.000013526 -0.000013526 0.000013526 10 1 -0.000069114 -0.000004200 0.000004200 11 1 0.000004200 0.000069114 0.000004200 12 1 0.000004200 -0.000004200 -0.000069114 13 6 -0.000013526 0.000013526 0.000013526 14 1 -0.000004200 0.000004200 -0.000069114 15 1 0.000069114 0.000004200 0.000004200 16 1 -0.000004200 -0.000069114 0.000004200 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069114 RMS 0.000034283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00179 0.00401 0.00401 0.00401 0.01091 Eigenvalues --- 0.01091 0.01729 0.01729 0.01729 0.05314 Eigenvalues --- 0.06415 0.06415 0.06415 0.06915 0.06915 Eigenvalues --- 0.06915 0.07931 0.07931 0.10849 0.10849 Eigenvalues --- 0.10849 0.11251 0.11251 0.11251 0.13278 Eigenvalues --- 0.13278 0.19525 0.19525 0.19525 0.23887 Eigenvalues --- 0.42323 0.42323 0.42323 0.61518 0.66962 Eigenvalues --- 0.66962 0.66962 0.77946 0.77946 0.77946 Eigenvalues --- 0.90668 0.90668 0.90668 0.94143 0.94143 Angle between quadratic step and forces= 38.48 degrees. ClnCor: largest displacement from symmetrization is 5.92D-12 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.64684 -0.00001 0.00000 0.00007 0.00007 1.64691 Y1 1.64684 -0.00001 0.00000 0.00007 0.00007 1.64691 Z1 1.64684 -0.00001 0.00000 0.00007 0.00007 1.64691 X2 2.82769 0.00000 0.00000 0.00027 0.00027 2.82796 Y2 2.82769 0.00000 0.00000 0.00027 0.00027 2.82796 Z2 0.44051 0.00007 0.00000 0.00065 0.00065 0.44116 X3 0.44051 0.00007 0.00000 0.00065 0.00065 0.44116 Y3 2.82769 0.00000 0.00000 0.00027 0.00027 2.82796 Z3 2.82769 0.00000 0.00000 0.00027 0.00027 2.82796 X4 2.82769 0.00000 0.00000 0.00027 0.00027 2.82796 Y4 0.44051 0.00007 0.00000 0.00065 0.00065 0.44116 Z4 2.82769 0.00000 0.00000 0.00027 0.00027 2.82796 X5 -1.64684 0.00001 0.00000 -0.00007 -0.00007 -1.64691 Y5 -1.64684 0.00001 0.00000 -0.00007 -0.00007 -1.64691 Z5 1.64684 -0.00001 0.00000 0.00007 0.00007 1.64691 X6 -2.82769 0.00000 0.00000 -0.00027 -0.00027 -2.82796 Y6 -0.44051 -0.00007 0.00000 -0.00065 -0.00065 -0.44116 Z6 2.82769 0.00000 0.00000 0.00027 0.00027 2.82796 X7 -2.82769 0.00000 0.00000 -0.00027 -0.00027 -2.82796 Y7 -2.82769 0.00000 0.00000 -0.00027 -0.00027 -2.82796 Z7 0.44051 0.00007 0.00000 0.00065 0.00065 0.44116 X8 -0.44051 -0.00007 0.00000 -0.00065 -0.00065 -0.44116 Y8 -2.82769 0.00000 0.00000 -0.00027 -0.00027 -2.82796 Z8 2.82769 0.00000 0.00000 0.00027 0.00027 2.82796 X9 -1.64684 0.00001 0.00000 -0.00007 -0.00007 -1.64691 Y9 1.64684 -0.00001 0.00000 0.00007 0.00007 1.64691 Z9 -1.64684 0.00001 0.00000 -0.00007 -0.00007 -1.64691 X10 -0.44051 -0.00007 0.00000 -0.00065 -0.00065 -0.44116 Y10 2.82769 0.00000 0.00000 0.00027 0.00027 2.82796 Z10 -2.82769 0.00000 0.00000 -0.00027 -0.00027 -2.82796 X11 -2.82769 0.00000 0.00000 -0.00027 -0.00027 -2.82796 Y11 0.44051 0.00007 0.00000 0.00065 0.00065 0.44116 Z11 -2.82769 0.00000 0.00000 -0.00027 -0.00027 -2.82796 X12 -2.82769 0.00000 0.00000 -0.00027 -0.00027 -2.82796 Y12 2.82769 0.00000 0.00000 0.00027 0.00027 2.82796 Z12 -0.44051 -0.00007 0.00000 -0.00065 -0.00065 -0.44116 X13 1.64684 -0.00001 0.00000 0.00007 0.00007 1.64691 Y13 -1.64684 0.00001 0.00000 -0.00007 -0.00007 -1.64691 Z13 -1.64684 0.00001 0.00000 -0.00007 -0.00007 -1.64691 X14 2.82769 0.00000 0.00000 0.00027 0.00027 2.82796 Y14 -2.82769 0.00000 0.00000 -0.00027 -0.00027 -2.82796 Z14 -0.44051 -0.00007 0.00000 -0.00065 -0.00065 -0.44116 X15 0.44051 0.00007 0.00000 0.00065 0.00065 0.44116 Y15 -2.82769 0.00000 0.00000 -0.00027 -0.00027 -2.82796 Z15 -2.82769 0.00000 0.00000 -0.00027 -0.00027 -2.82796 X16 2.82769 0.00000 0.00000 0.00027 0.00027 2.82796 Y16 -0.44051 -0.00007 0.00000 -0.00065 -0.00065 -0.44116 Z16 -2.82769 0.00000 0.00000 -0.00027 -0.00027 -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 0.000069 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000654 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-2.519709D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 14:11:38 2019.