Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10047276/Gau-30879.inp" -scrdir="/home/scan-user-1/run/10047276/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30882. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 12-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1678731.cx1/rwf -------------------------------------------------------- # 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(CH3)4]+ optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87147 0.87147 0.87147 H 1.49632 1.49632 0.23305 H 0.23305 1.49632 1.49632 H 1.49632 0.23305 1.49632 C -0.87147 -0.87147 0.87147 H -1.49632 -0.23305 1.49632 H -1.49632 -1.49632 0.23305 H -0.23305 -1.49632 1.49632 C -0.87147 0.87147 -0.87147 H -0.23305 1.49632 -1.49632 H -1.49632 0.23305 -1.49632 H -1.49632 1.49632 -0.23305 C 0.87147 -0.87147 -0.87147 H 1.49632 -1.49632 -0.23305 H 0.23305 -1.49632 -1.49632 H 1.49632 -0.23305 -1.49632 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 0.871473 0.871473 0.871473 2 1 0 1.496321 1.496321 0.233049 3 1 0 0.233049 1.496321 1.496321 4 1 0 1.496321 0.233049 1.496321 5 6 0 -0.871473 -0.871473 0.871473 6 1 0 -1.496321 -0.233049 1.496321 7 1 0 -1.496321 -1.496321 0.233049 8 1 0 -0.233049 -1.496321 1.496321 9 6 0 -0.871473 0.871473 -0.871473 10 1 0 -0.233049 1.496321 -1.496321 11 1 0 -1.496321 0.233049 -1.496321 12 1 0 -1.496321 1.496321 -0.233049 13 6 0 0.871473 -0.871473 -0.871473 14 1 0 1.496321 -1.496321 -0.233049 15 1 0 0.233049 -1.496321 -1.496321 16 1 0 1.496321 -0.233049 -1.496321 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090163 1.786536 0.000000 4 H 1.090163 1.786536 1.786536 0.000000 5 C 2.464898 3.408883 2.686420 2.686420 0.000000 6 H 2.686420 3.680011 2.445699 3.028721 1.090163 7 H 3.408883 4.232235 3.680011 3.680011 1.090163 8 H 2.686420 3.680011 3.028721 2.445699 1.090163 9 C 2.464898 2.686420 2.686420 3.408883 2.464898 10 H 2.686420 2.445699 3.028721 3.680011 3.408883 11 H 3.408883 3.680011 3.680011 4.232235 2.686420 12 H 2.686420 3.028721 2.445699 3.680011 2.686420 13 C 2.464898 2.686420 3.408883 2.686420 2.464898 14 H 2.686420 3.028721 3.680011 2.445699 2.686420 15 H 3.408883 3.680011 4.232235 3.680011 2.686420 16 H 2.686420 2.445699 3.680011 3.028721 3.408883 17 N 1.509436 2.128912 2.128912 2.128912 1.509436 6 7 8 9 10 6 H 0.000000 7 H 1.786536 0.000000 8 H 1.786536 1.786536 0.000000 9 C 2.686420 2.686420 3.408883 0.000000 10 H 3.680011 3.680011 4.232235 1.090163 0.000000 11 H 3.028721 2.445699 3.680011 1.090163 1.786536 12 H 2.445699 3.028721 3.680011 1.090163 1.786536 13 C 3.408883 2.686420 2.686420 2.464898 2.686420 14 H 3.680011 3.028721 2.445699 3.408883 3.680011 15 H 3.680011 2.445699 3.028721 2.686420 3.028721 16 H 4.232235 3.680011 3.680011 2.686420 2.445699 17 N 2.128912 2.128912 2.128912 1.509436 2.128912 11 12 13 14 15 11 H 0.000000 12 H 1.786536 0.000000 13 C 2.686420 3.408883 0.000000 14 H 3.680011 4.232235 1.090163 0.000000 15 H 2.445699 3.680011 1.090163 1.786536 0.000000 16 H 3.028721 3.680011 1.090163 1.786536 1.786536 17 N 2.128912 2.128912 1.509436 2.128912 2.128912 16 17 16 H 0.000000 17 N 2.128912 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 0.871473 0.871473 0.871473 2 1 0 1.496321 1.496321 0.233049 3 1 0 0.233049 1.496321 1.496321 4 1 0 1.496321 0.233049 1.496321 5 6 0 -0.871473 -0.871473 0.871473 6 1 0 -1.496321 -0.233049 1.496321 7 1 0 -1.496321 -1.496321 0.233049 8 1 0 -0.233049 -1.496321 1.496321 9 6 0 -0.871473 0.871473 -0.871473 10 1 0 -0.233049 1.496321 -1.496321 11 1 0 -1.496321 0.233049 -1.496321 12 1 0 -1.496321 1.496321 -0.233049 13 6 0 0.871473 -0.871473 -0.871473 14 1 0 1.496321 -1.496321 -0.233049 15 1 0 0.233049 -1.496321 -1.496321 16 1 0 1.496321 -0.233049 -1.496321 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174208 4.6174208 4.6174208 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 213.0898345942 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=52778489. 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) = -214.181326654 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52708985. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.60D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.93D-04 4.39D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.14D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.77D-09 2.60D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.11D-11 1.12D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.44D-14 4.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.01D-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 -- -14.64880 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19645 -0.92556 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62248 -0.62248 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13306 -0.06863 -0.06662 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01163 -0.01163 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29160 0.29160 0.29160 0.29675 Alpha virt. eigenvalues -- 0.29675 0.37127 0.44840 0.44840 0.44840 Alpha virt. eigenvalues -- 0.54821 0.54821 0.54821 0.62479 0.62479 Alpha virt. eigenvalues -- 0.62479 0.67852 0.67852 0.67852 0.67962 Alpha virt. eigenvalues -- 0.72996 0.73114 0.73114 0.73114 0.73824 Alpha virt. eigenvalues -- 0.73824 0.77916 0.77916 0.77916 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27496 1.27496 1.27496 1.30286 Alpha virt. eigenvalues -- 1.30286 1.30286 1.58814 1.61879 1.61879 Alpha virt. eigenvalues -- 1.61879 1.63903 1.63903 1.69271 1.69271 Alpha virt. eigenvalues -- 1.69271 1.82225 1.82225 1.82225 1.83659 Alpha virt. eigenvalues -- 1.86852 1.86852 1.86852 1.90598 1.91319 Alpha virt. eigenvalues -- 1.91319 1.91319 1.92361 1.92361 2.10496 Alpha virt. eigenvalues -- 2.10496 2.10496 2.21823 2.21823 2.21823 Alpha virt. eigenvalues -- 2.40723 2.40723 2.44141 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47234 2.47837 2.47837 2.47837 2.66408 Alpha virt. eigenvalues -- 2.66408 2.66408 2.71266 2.71266 2.75275 Alpha virt. eigenvalues -- 2.75275 2.75275 2.95984 3.03762 3.03762 Alpha virt. eigenvalues -- 3.03762 3.20524 3.20524 3.20524 3.23326 Alpha virt. eigenvalues -- 3.23326 3.23326 3.32449 3.32449 3.96311 Alpha virt. eigenvalues -- 4.31129 4.33171 4.33171 4.33171 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64880 -10.41436 -10.41436 -10.41436 -10.41434 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 4 2PY -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 5 2PZ -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00002 0.00160 0.00002 -0.00018 8 3PY 0.00004 0.00002 0.00002 0.00160 -0.00018 9 3PZ 0.00004 0.00160 0.00002 0.00002 -0.00018 10 4XX 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 11 4YY 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 12 4ZZ 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 13 4XY 0.00010 0.00003 -0.00008 -0.00008 0.00001 14 4XZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 15 4YZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 16 2 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 17 2S -0.00004 0.00196 0.00096 0.00096 0.00108 18 3PX 0.00004 0.00002 -0.00002 0.00009 0.00004 19 3PY 0.00004 0.00002 0.00009 -0.00002 0.00004 20 3PZ 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 21 3 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 22 2S -0.00004 0.00096 0.00196 0.00096 0.00108 23 3PX 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 24 3PY 0.00004 0.00009 0.00002 -0.00002 0.00004 25 3PZ 0.00004 -0.00002 0.00002 0.00009 0.00004 26 4 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 27 2S -0.00004 0.00096 0.00096 0.00196 0.00108 28 3PX 0.00004 0.00009 -0.00002 0.00002 0.00004 29 3PY 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 30 3PZ 0.00004 -0.00002 0.00009 0.00002 0.00004 31 5 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 32 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 33 2PX 0.00016 0.00021 -0.00037 -0.00021 0.00021 34 2PY 0.00016 0.00021 -0.00021 -0.00037 0.00021 35 2PZ -0.00016 -0.00037 0.00021 0.00021 -0.00021 36 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 37 3PX -0.00004 -0.00002 0.00160 0.00002 0.00018 38 3PY -0.00004 -0.00002 0.00002 0.00160 0.00018 39 3PZ 0.00004 0.00160 -0.00002 -0.00002 -0.00018 40 4XX 0.00010 -0.00436 0.00445 0.00436 -0.00457 41 4YY 0.00010 -0.00436 0.00436 0.00445 -0.00457 42 4ZZ 0.00010 -0.00445 0.00436 0.00436 -0.00457 43 4XY 0.00010 0.00003 0.00008 0.00008 0.00001 44 4XZ -0.00010 0.00008 -0.00008 0.00003 -0.00001 45 4YZ -0.00010 0.00008 0.00003 -0.00008 -0.00001 46 6 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 47 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 48 3PX -0.00004 -0.00009 -0.00002 0.00002 -0.00004 49 3PY -0.00002 0.00008 -0.00008 -0.00011 0.00003 50 3PZ 0.00004 -0.00002 -0.00009 -0.00002 0.00004 51 7 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 52 2S -0.00004 0.00196 -0.00096 -0.00096 0.00108 53 3PX -0.00004 -0.00002 -0.00002 0.00009 -0.00004 54 3PY -0.00004 -0.00002 0.00009 -0.00002 -0.00004 55 3PZ 0.00002 -0.00011 0.00008 0.00008 -0.00003 56 8 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 57 2S -0.00004 0.00096 -0.00196 -0.00096 0.00108 58 3PX -0.00002 0.00008 -0.00011 -0.00008 0.00003 59 3PY -0.00004 -0.00009 0.00002 -0.00002 -0.00004 60 3PZ 0.00004 -0.00002 -0.00002 -0.00009 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0.00000 -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 0.38779 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15967 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15967 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15967 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 0.64206 127 3PX 0.00000 0.18065 128 3PY 0.00000 0.00000 0.18065 129 3PZ 0.00000 0.00000 0.00000 0.18065 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 0.69694 4 2PY 0.69694 5 2PZ 0.69694 6 3S 0.60777 7 3PX 0.27018 8 3PY 0.27018 9 3PZ 0.27018 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 0.69694 34 2PY 0.69694 35 2PZ 0.69694 36 3S 0.60777 37 3PX 0.27018 38 3PY 0.27018 39 3PZ 0.27018 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01189 44 4XZ 0.01189 45 4YZ 0.01189 46 6 H 1S 0.52576 47 2S 0.28072 48 3PX 0.00421 49 3PY 0.00345 50 3PZ 0.00421 51 7 H 1S 0.52576 52 2S 0.28072 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52576 57 2S 0.28072 58 3PX 0.00345 59 3PY 0.00421 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69694 64 2PY 0.69694 65 2PZ 0.69694 66 3S 0.60777 67 3PX 0.27018 68 3PY 0.27018 69 3PZ 0.27018 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 0.69694 94 2PY 0.69694 95 2PZ 0.69694 96 3S 0.60777 97 3PX 0.27018 98 3PY 0.27018 99 3PZ 0.27018 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 0.82469 124 2PY 0.82469 125 2PZ 0.82469 126 3S 0.88668 127 3PX 0.41439 128 3PY 0.41439 129 3PZ 0.41439 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 4.928657 0.390120 0.390120 0.390120 -0.045899 -0.002990 2 H 0.390120 0.499870 -0.023035 -0.023035 0.003862 0.000011 3 H 0.390120 -0.023035 0.499870 -0.023035 -0.002990 0.003156 4 H 0.390120 -0.023035 -0.023035 0.499870 -0.002990 -0.000389 5 C -0.045899 0.003862 -0.002990 -0.002990 4.928657 0.390120 6 H -0.002990 0.000011 0.003156 -0.000389 0.390120 0.499870 7 H 0.003862 -0.000192 0.000011 0.000011 0.390120 -0.023035 8 H -0.002990 0.000011 -0.000389 0.003156 0.390120 -0.023035 9 C -0.045899 -0.002990 -0.002990 0.003862 -0.045899 -0.002990 10 H -0.002990 0.003156 -0.000389 0.000011 0.003862 0.000011 11 H 0.003862 0.000011 0.000011 -0.000192 -0.002990 -0.000389 12 H -0.002990 -0.000389 0.003156 0.000011 -0.002990 0.003156 13 C -0.045899 -0.002990 0.003862 -0.002990 -0.045899 0.003862 14 H -0.002990 -0.000389 0.000011 0.003156 -0.002990 0.000011 15 H 0.003862 0.000011 -0.000192 0.000011 -0.002990 0.000011 16 H -0.002990 0.003156 0.000011 -0.000389 0.003862 -0.000192 17 N 0.240658 -0.028837 -0.028837 -0.028837 0.240658 -0.028837 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045899 -0.002990 0.003862 -0.002990 2 H -0.000192 0.000011 -0.002990 0.003156 0.000011 -0.000389 3 H 0.000011 -0.000389 -0.002990 -0.000389 0.000011 0.003156 4 H 0.000011 0.003156 0.003862 0.000011 -0.000192 0.000011 5 C 0.390120 0.390120 -0.045899 0.003862 -0.002990 -0.002990 6 H -0.023035 -0.023035 -0.002990 0.000011 -0.000389 0.003156 7 H 0.499870 -0.023035 -0.002990 0.000011 0.003156 -0.000389 8 H -0.023035 0.499870 0.003862 -0.000192 0.000011 0.000011 9 C -0.002990 0.003862 4.928657 0.390120 0.390120 0.390120 10 H 0.000011 -0.000192 0.390120 0.499870 -0.023035 -0.023035 11 H 0.003156 0.000011 0.390120 -0.023035 0.499870 -0.023035 12 H -0.000389 0.000011 0.390120 -0.023035 -0.023035 0.499870 13 C -0.002990 -0.002990 -0.045899 -0.002990 -0.002990 0.003862 14 H -0.000389 0.003156 0.003862 0.000011 0.000011 -0.000192 15 H 0.003156 -0.000389 -0.002990 -0.000389 0.003156 0.000011 16 H 0.000011 0.000011 -0.002990 0.003156 -0.000389 0.000011 17 N -0.028837 -0.028837 0.240658 -0.028837 -0.028837 -0.028837 13 14 15 16 17 1 C -0.045899 -0.002990 0.003862 -0.002990 0.240658 2 H -0.002990 -0.000389 0.000011 0.003156 -0.028837 3 H 0.003862 0.000011 -0.000192 0.000011 -0.028837 4 H -0.002990 0.003156 0.000011 -0.000389 -0.028837 5 C -0.045899 -0.002990 -0.002990 0.003862 0.240658 6 H 0.003862 0.000011 0.000011 -0.000192 -0.028837 7 H -0.002990 -0.000389 0.003156 0.000011 -0.028837 8 H -0.002990 0.003156 -0.000389 0.000011 -0.028837 9 C -0.045899 0.003862 -0.002990 -0.002990 0.240658 10 H -0.002990 0.000011 -0.000389 0.003156 -0.028837 11 H -0.002990 0.000011 0.003156 -0.000389 -0.028837 12 H 0.003862 -0.000192 0.000011 0.000011 -0.028837 13 C 4.928657 0.390120 0.390120 0.390120 0.240658 14 H 0.390120 0.499870 -0.023035 -0.023035 -0.028837 15 H 0.390120 -0.023035 0.499870 -0.023035 -0.028837 16 H 0.390120 -0.023035 -0.023035 0.499870 -0.028837 17 N 0.240658 -0.028837 -0.028837 -0.028837 6.780728 Mulliken charges: 1 1 C -0.195626 2 H 0.181652 3 H 0.181652 4 H 0.181652 5 C -0.195626 6 H 0.181652 7 H 0.181652 8 H 0.181652 9 C -0.195626 10 H 0.181652 11 H 0.181652 12 H 0.181652 13 C -0.195626 14 H 0.181652 15 H 0.181652 16 H 0.181652 17 N -0.397318 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349329 5 C 0.349329 9 C 0.349329 13 C 0.349329 17 N -0.397318 APT charges: 1 1 C 0.190532 2 H 0.049956 3 H 0.049956 4 H 0.049956 5 C 0.190532 6 H 0.049956 7 H 0.049956 8 H 0.049956 9 C 0.190532 10 H 0.049956 11 H 0.049956 12 H 0.049956 13 C 0.190532 14 H 0.049956 15 H 0.049956 16 H 0.049956 17 N -0.361602 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340401 5 C 0.340401 9 C 0.340401 13 C 0.340401 17 N -0.361602 Electronic spatial extent (au): = 447.1199 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= -25.8375 YY= -25.8375 ZZ= -25.8375 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= 0.9857 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0905 YYYY= -181.0905 ZZZZ= -181.0905 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9821 XXZZ= -53.9821 YYZZ= -53.9821 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130898345942D+02 E-N=-9.116398256074D+02 KE= 2.120116746417D+02 Symmetry A KE= 8.621752877019D+01 Symmetry B1 KE= 4.193138195717D+01 Symmetry B2 KE= 4.193138195717D+01 Symmetry B3 KE= 4.193138195717D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648799 21.960534 2 (T2)--O -10.414358 15.884880 3 (T2)--O -10.414358 15.884880 4 (T2)--O -10.414358 15.884880 5 (A1)--O -10.414340 15.880949 6 (A1)--O -1.196451 1.779408 7 (T2)--O -0.925559 1.425072 8 (T2)--O -0.925559 1.425072 9 (T2)--O -0.925559 1.425072 10 (A1)--O -0.807462 1.477505 11 (T2)--O -0.698967 1.209751 12 (T2)--O -0.698967 1.209751 13 (T2)--O -0.698967 1.209751 14 (E)--O -0.622475 1.005184 15 (E)--O -0.622475 1.005184 16 (T1)--O -0.580347 1.123514 17 (T1)--O -0.580347 1.123514 18 (T1)--O -0.580347 1.123514 19 (T2)--O -0.579341 1.322474 20 (T2)--O -0.579341 1.322474 21 (T2)--O -0.579341 1.322474 22 (A1)--V -0.133058 1.097772 23 (A1)--V -0.068628 1.893824 24 (T2)--V -0.066623 1.237084 25 (T2)--V -0.066623 1.237084 26 (T2)--V -0.066623 1.237084 27 (T2)--V -0.026321 1.422829 28 (T2)--V -0.026321 1.422829 29 (T2)--V -0.026321 1.422829 30 (E)--V -0.011626 0.925506 31 (E)--V -0.011626 0.925506 32 (T2)--V -0.004273 1.250670 33 (T2)--V -0.004273 1.250670 34 (T2)--V -0.004273 1.250670 35 (T1)--V 0.038873 1.082426 36 (T1)--V 0.038873 1.082426 37 (T1)--V 0.038873 1.082426 38 (T2)--V 0.291604 1.860674 39 (T2)--V 0.291604 1.860674 40 (T2)--V 0.291604 1.860674 41 (E)--V 0.296747 1.612308 42 (E)--V 0.296747 1.612308 43 (A1)--V 0.371268 2.562254 44 (T2)--V 0.448402 1.799515 45 (T2)--V 0.448402 1.799515 46 (T2)--V 0.448402 1.799515 47 (T2)--V 0.548209 2.690455 48 (T2)--V 0.548209 2.690455 49 (T2)--V 0.548209 2.690455 50 (T1)--V 0.624791 2.184525 51 (T1)--V 0.624791 2.184525 52 (T1)--V 0.624791 2.184525 53 (T1)--V 0.678521 2.039007 54 (T1)--V 0.678521 2.039007 55 (T1)--V 0.678521 2.039007 56 (A1)--V 0.679622 2.464771 57 (A1)--V 0.729957 2.008890 58 (T2)--V 0.731143 2.542644 59 (T2)--V 0.731143 2.542644 60 (T2)--V 0.731143 2.542644 61 (E)--V 0.738239 2.409637 62 (E)--V 0.738239 2.409637 63 (T2)--V 0.779159 2.515021 64 (T2)--V 0.779159 2.515021 65 (T2)--V 0.779159 2.515021 66 (E)--V 1.035892 2.366844 67 (E)--V 1.035892 2.366844 68 (T2)--V 1.274957 2.475870 69 (T2)--V 1.274957 2.475870 70 (T2)--V 1.274957 2.475870 71 (T1)--V 1.302861 2.559936 72 (T1)--V 1.302861 2.559936 73 (T1)--V 1.302861 2.559936 74 (A1)--V 1.588136 3.270506 75 (T2)--V 1.618793 3.118353 76 (T2)--V 1.618793 3.118353 77 (T2)--V 1.618793 3.118353 78 (E)--V 1.639031 2.948510 79 (E)--V 1.639031 2.948510 80 (T2)--V 1.692714 3.372596 81 (T2)--V 1.692714 3.372596 82 (T2)--V 1.692714 3.372596 83 (T1)--V 1.822253 2.892485 84 (T1)--V 1.822253 2.892485 85 (T1)--V 1.822253 2.892485 86 (A2)--V 1.836591 2.834254 87 (T2)--V 1.868522 3.234728 88 (T2)--V 1.868522 3.234728 89 (T2)--V 1.868522 3.234728 90 (A1)--V 1.905978 3.698754 91 (T1)--V 1.913190 3.202500 92 (T1)--V 1.913190 3.202500 93 (T1)--V 1.913190 3.202500 94 (E)--V 1.923605 3.138778 95 (E)--V 1.923605 3.138778 96 (T2)--V 2.104964 3.465562 97 (T2)--V 2.104964 3.465562 98 (T2)--V 2.104964 3.465562 99 (T1)--V 2.218230 3.347364 100 (T1)--V 2.218230 3.347364 101 (T1)--V 2.218230 3.347364 102 (E)--V 2.407226 3.679685 103 (E)--V 2.407226 3.679685 104 (T2)--V 2.441413 3.627823 105 (T2)--V 2.441413 3.627823 106 (T2)--V 2.441413 3.627823 107 (A1)--V 2.472339 3.568658 108 (T2)--V 2.478373 3.769212 109 (T2)--V 2.478373 3.769212 110 (T2)--V 2.478373 3.769212 111 (T1)--V 2.664080 3.788452 112 (T1)--V 2.664080 3.788452 113 (T1)--V 2.664080 3.788452 114 (E)--V 2.712662 4.020604 115 (E)--V 2.712662 4.020604 116 (T2)--V 2.752748 4.201762 117 (T2)--V 2.752748 4.201762 118 (T2)--V 2.752748 4.201762 119 (A1)--V 2.959842 4.909504 120 (T2)--V 3.037617 4.951397 121 (T2)--V 3.037617 4.951397 122 (T2)--V 3.037617 4.951397 123 (T1)--V 3.205238 5.056647 124 (T1)--V 3.205238 5.056647 125 (T1)--V 3.205238 5.056647 126 (T2)--V 3.233258 5.099080 127 (T2)--V 3.233258 5.099080 128 (T2)--V 3.233258 5.099080 129 (E)--V 3.324489 5.147165 130 (E)--V 3.324489 5.147165 131 (A1)--V 3.963108 10.541185 132 (A1)--V 4.311286 10.095522 133 (T2)--V 4.331713 10.115433 134 (T2)--V 4.331713 10.115433 135 (T2)--V 4.331713 10.115433 Total kinetic energy from orbitals= 2.120116746417D+02 Exact polarizability: 47.616 0.000 47.616 0.000 0.000 47.616 Approx polarizability: 63.540 0.000 63.540 0.000 0.000 63.540 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [N(CH3)4]+ optimisation Storage needed: 55694 in NPA, 73609 in NBO ( 917502385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29166 2 C 1 S Val( 2S) 1.11517 -0.47638 3 C 1 S Ryd( 3S) 0.00132 1.10833 4 C 1 S Ryd( 4S) 0.00001 4.13167 5 C 1 px Val( 2p) 1.11810 -0.28836 6 C 1 px Ryd( 3p) 0.00313 0.48239 7 C 1 py Val( 2p) 1.11810 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48239 9 C 1 pz Val( 2p) 1.11810 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48239 11 C 1 dxy Ryd( 3d) 0.00114 2.26506 12 C 1 dxz Ryd( 3d) 0.00114 2.26506 13 C 1 dyz Ryd( 3d) 0.00114 2.26506 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85424 15 C 1 dz2 Ryd( 3d) 0.00017 1.85424 16 H 2 S Val( 1S) 0.72992 -0.09192 17 H 2 S Ryd( 2S) 0.00050 0.47456 18 H 2 px Ryd( 2p) 0.00019 2.37458 19 H 2 py Ryd( 2p) 0.00019 2.37458 20 H 2 pz Ryd( 2p) 0.00012 2.35339 21 H 3 S Val( 1S) 0.72992 -0.09192 22 H 3 S Ryd( 2S) 0.00050 0.47456 23 H 3 px Ryd( 2p) 0.00012 2.35339 24 H 3 py Ryd( 2p) 0.00019 2.37458 25 H 3 pz Ryd( 2p) 0.00019 2.37458 26 H 4 S Val( 1S) 0.72992 -0.09192 27 H 4 S Ryd( 2S) 0.00050 0.47456 28 H 4 px Ryd( 2p) 0.00019 2.37458 29 H 4 py Ryd( 2p) 0.00012 2.35339 30 H 4 pz Ryd( 2p) 0.00019 2.37458 31 C 5 S Cor( 1S) 1.99947 -10.29166 32 C 5 S Val( 2S) 1.11517 -0.47638 33 C 5 S Ryd( 3S) 0.00132 1.10833 34 C 5 S Ryd( 4S) 0.00001 4.13167 35 C 5 px Val( 2p) 1.11810 -0.28836 36 C 5 px Ryd( 3p) 0.00313 0.48239 37 C 5 py Val( 2p) 1.11810 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48239 39 C 5 pz Val( 2p) 1.11810 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48239 41 C 5 dxy Ryd( 3d) 0.00114 2.26506 42 C 5 dxz Ryd( 3d) 0.00114 2.26506 43 C 5 dyz Ryd( 3d) 0.00114 2.26506 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85424 45 C 5 dz2 Ryd( 3d) 0.00017 1.85424 46 H 6 S Val( 1S) 0.72992 -0.09192 47 H 6 S Ryd( 2S) 0.00050 0.47456 48 H 6 px Ryd( 2p) 0.00019 2.37458 49 H 6 py Ryd( 2p) 0.00012 2.35339 50 H 6 pz Ryd( 2p) 0.00019 2.37458 51 H 7 S Val( 1S) 0.72992 -0.09192 52 H 7 S Ryd( 2S) 0.00050 0.47456 53 H 7 px Ryd( 2p) 0.00019 2.37458 54 H 7 py Ryd( 2p) 0.00019 2.37458 55 H 7 pz Ryd( 2p) 0.00012 2.35339 56 H 8 S Val( 1S) 0.72992 -0.09192 57 H 8 S Ryd( 2S) 0.00050 0.47456 58 H 8 px Ryd( 2p) 0.00012 2.35339 59 H 8 py Ryd( 2p) 0.00019 2.37458 60 H 8 pz Ryd( 2p) 0.00019 2.37458 61 C 9 S Cor( 1S) 1.99947 -10.29166 62 C 9 S Val( 2S) 1.11517 -0.47638 63 C 9 S Ryd( 3S) 0.00132 1.10833 64 C 9 S Ryd( 4S) 0.00001 4.13167 65 C 9 px Val( 2p) 1.11810 -0.28836 66 C 9 px Ryd( 3p) 0.00313 0.48239 67 C 9 py Val( 2p) 1.11810 -0.28836 68 C 9 py Ryd( 3p) 0.00313 0.48239 69 C 9 pz Val( 2p) 1.11810 -0.28836 70 C 9 pz Ryd( 3p) 0.00313 0.48239 71 C 9 dxy Ryd( 3d) 0.00114 2.26506 72 C 9 dxz Ryd( 3d) 0.00114 2.26506 73 C 9 dyz Ryd( 3d) 0.00114 2.26506 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85424 75 C 9 dz2 Ryd( 3d) 0.00017 1.85424 76 H 10 S Val( 1S) 0.72992 -0.09192 77 H 10 S Ryd( 2S) 0.00050 0.47456 78 H 10 px Ryd( 2p) 0.00012 2.35339 79 H 10 py Ryd( 2p) 0.00019 2.37458 80 H 10 pz Ryd( 2p) 0.00019 2.37458 81 H 11 S Val( 1S) 0.72992 -0.09192 82 H 11 S Ryd( 2S) 0.00050 0.47456 83 H 11 px Ryd( 2p) 0.00019 2.37458 84 H 11 py Ryd( 2p) 0.00012 2.35339 85 H 11 pz Ryd( 2p) 0.00019 2.37458 86 H 12 S Val( 1S) 0.72992 -0.09192 87 H 12 S Ryd( 2S) 0.00050 0.47456 88 H 12 px Ryd( 2p) 0.00019 2.37458 89 H 12 py Ryd( 2p) 0.00019 2.37458 90 H 12 pz Ryd( 2p) 0.00012 2.35339 91 C 13 S Cor( 1S) 1.99947 -10.29166 92 C 13 S Val( 2S) 1.11517 -0.47638 93 C 13 S Ryd( 3S) 0.00132 1.10833 94 C 13 S Ryd( 4S) 0.00001 4.13167 95 C 13 px Val( 2p) 1.11810 -0.28836 96 C 13 px Ryd( 3p) 0.00313 0.48239 97 C 13 py Val( 2p) 1.11810 -0.28836 98 C 13 py Ryd( 3p) 0.00313 0.48239 99 C 13 pz Val( 2p) 1.11810 -0.28836 100 C 13 pz Ryd( 3p) 0.00313 0.48239 101 C 13 dxy Ryd( 3d) 0.00114 2.26506 102 C 13 dxz Ryd( 3d) 0.00114 2.26506 103 C 13 dyz Ryd( 3d) 0.00114 2.26506 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85424 105 C 13 dz2 Ryd( 3d) 0.00017 1.85424 106 H 14 S Val( 1S) 0.72992 -0.09192 107 H 14 S Ryd( 2S) 0.00050 0.47456 108 H 14 px Ryd( 2p) 0.00019 2.37458 109 H 14 py Ryd( 2p) 0.00019 2.37458 110 H 14 pz Ryd( 2p) 0.00012 2.35339 111 H 15 S Val( 1S) 0.72992 -0.09192 112 H 15 S Ryd( 2S) 0.00050 0.47456 113 H 15 px Ryd( 2p) 0.00012 2.35339 114 H 15 py Ryd( 2p) 0.00019 2.37458 115 H 15 pz Ryd( 2p) 0.00019 2.37458 116 H 16 S Val( 1S) 0.72992 -0.09192 117 H 16 S Ryd( 2S) 0.00050 0.47456 118 H 16 px Ryd( 2p) 0.00019 2.37458 119 H 16 py Ryd( 2p) 0.00012 2.35339 120 H 16 pz Ryd( 2p) 0.00019 2.37458 121 N 17 S Cor( 1S) 1.99950 -14.47974 122 N 17 S Val( 2S) 1.25379 -0.81911 123 N 17 S Ryd( 3S) 0.00062 1.57252 124 N 17 S Ryd( 4S) 0.00000 3.84434 125 N 17 px Val( 2p) 1.34532 -0.49710 126 N 17 px Ryd( 3p) 0.00024 0.77511 127 N 17 py Val( 2p) 1.34532 -0.49710 128 N 17 py Ryd( 3p) 0.00024 0.77511 129 N 17 pz Val( 2p) 1.34532 -0.49710 130 N 17 pz Ryd( 3p) 0.00024 0.77511 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 -0.48343 1.99947 4.46947 0.01449 6.48343 H 2 0.26907 0.00000 0.72992 0.00100 0.73093 H 3 0.26907 0.00000 0.72992 0.00100 0.73093 H 4 0.26907 0.00000 0.72992 0.00100 0.73093 C 5 -0.48343 1.99947 4.46947 0.01449 6.48343 H 6 0.26907 0.00000 0.72992 0.00100 0.73093 H 7 0.26907 0.00000 0.72992 0.00100 0.73093 H 8 0.26907 0.00000 0.72992 0.00100 0.73093 C 9 -0.48343 1.99947 4.46947 0.01449 6.48343 H 10 0.26907 0.00000 0.72992 0.00100 0.73093 H 11 0.26907 0.00000 0.72992 0.00100 0.73093 H 12 0.26907 0.00000 0.72992 0.00100 0.73093 C 13 -0.48343 1.99947 4.46947 0.01449 6.48343 H 14 0.26907 0.00000 0.72992 0.00100 0.73093 H 15 0.26907 0.00000 0.72992 0.00100 0.73093 H 16 0.26907 0.00000 0.72992 0.00100 0.73093 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 0.04320 ( 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( 20.77%)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( 20.77%)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( 20.77%)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( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1957 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1957 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.66( 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 -0.0202 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 -0.0202 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 -0.0202 0.0294 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1957 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1957 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.66( 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 0.0202 0.0294 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0202 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 -0.0294 0.0294 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1957 -0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1957 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.66( 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 0.0202 0.0294 -0.0294 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0202 -0.0294 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0202 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1957 0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1957 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.66( 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 0.0202 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 -0.0202 -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 0.0202 -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( 5.67%)d16.63( 94.33%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.67%)d16.63( 94.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2373 0.9712 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.67%)d16.63( 94.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2373 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.2373 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2373 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.2373 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. (0.01804) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)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. (0.01804) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)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. (0.01804) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)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. (0.01804) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)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 -0.71142 127(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71142 135(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71142 131(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90688 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 -0.71142 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71142 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71142 131(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90688 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 -0.71142 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71142 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71142 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90688 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 -0.71142 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71142 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71142 127(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90688 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 -14.47988 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69103 23. RY*( 2) C 1 0.00304 0.69103 24. RY*( 3) C 1 0.00145 0.91439 25. RY*( 4) C 1 0.00027 0.83217 26. RY*( 5) C 1 0.00001 2.16127 27. RY*( 6) C 1 0.00001 2.16117 28. RY*( 7) C 1 0.00001 2.15989 29. RY*( 8) C 1 0.00001 1.83152 30. RY*( 9) C 1 0.00001 1.83151 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 2.77211 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 2.77211 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 2.77211 44. RY*( 1) C 5 0.00304 0.69103 45. RY*( 2) C 5 0.00304 0.69103 46. RY*( 3) C 5 0.00145 0.91439 47. RY*( 4) C 5 0.00027 0.83217 48. RY*( 5) C 5 0.00001 2.16127 49. RY*( 6) C 5 0.00001 2.16117 50. RY*( 7) C 5 0.00001 2.15989 51. RY*( 8) C 5 0.00001 1.83152 52. RY*( 9) C 5 0.00001 1.83151 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 2.77211 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 2.77211 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 2.77211 66. RY*( 1) C 9 0.00304 0.69103 67. RY*( 2) C 9 0.00304 0.69103 68. RY*( 3) C 9 0.00145 0.91439 69. RY*( 4) C 9 0.00027 0.83217 70. RY*( 5) C 9 0.00001 2.16127 71. RY*( 6) C 9 0.00001 2.16117 72. RY*( 7) C 9 0.00001 2.15989 73. RY*( 8) C 9 0.00001 1.83152 74. RY*( 9) C 9 0.00001 1.83151 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 2.77211 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 2.77211 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 2.77211 88. RY*( 1) C 13 0.00304 0.69103 89. RY*( 2) C 13 0.00304 0.69103 90. RY*( 3) C 13 0.00145 0.91439 91. RY*( 4) C 13 0.00027 0.83217 92. RY*( 5) C 13 0.00001 2.16127 93. RY*( 6) C 13 0.00001 2.16117 94. RY*( 7) C 13 0.00001 2.15989 95. RY*( 8) C 13 0.00001 1.83152 96. RY*( 9) C 13 0.00001 1.83151 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 2.77211 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 2.77211 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 2.77211 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 1.57222 113. RY*( 4) N 17 0.00058 2.12496 114. RY*( 5) N 17 0.00058 2.12496 115. RY*( 6) N 17 0.00058 2.12496 116. RY*( 7) N 17 0.00022 0.78920 117. RY*( 8) N 17 0.00022 0.78920 118. RY*( 9) N 17 0.00022 0.78920 119. RY*( 10) N 17 0.00000 3.84434 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 0.01804 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 0.01804 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 0.01804 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 0.01804 0.06154 ------------------------------- Total Lewis 41.82963 ( 99.5944%) Valence non-Lewis 0.12717 ( 0.3028%) Rydberg non-Lewis 0.04320 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0005 -0.0002 0.0003 34.6141 34.6141 34.6141 Low frequencies --- 216.7663 316.0912 316.0912 Diagonal vibrational polarizability: 1.3865231 1.3865231 1.3865231 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 -- 216.7663 316.0162 316.0162 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 -0.01 -0.02 0.00 0.02 2 1 -0.20 0.20 0.00 -0.26 0.26 -0.02 -0.16 0.15 0.04 3 1 0.00 -0.20 0.20 -0.01 -0.23 0.23 -0.03 -0.16 0.16 4 1 0.20 0.00 -0.20 0.25 0.03 -0.26 0.12 -0.01 -0.12 5 6 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 0.00 -0.02 6 1 -0.20 0.00 -0.20 0.25 0.03 0.25 0.12 -0.01 0.12 7 1 0.20 -0.20 0.00 -0.26 0.26 0.02 -0.15 0.15 -0.04 8 1 0.00 0.20 0.20 -0.01 -0.23 -0.23 -0.03 -0.16 -0.16 9 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 -0.01 10 1 0.00 -0.20 -0.20 0.01 0.12 0.12 0.03 -0.25 -0.25 11 1 -0.20 0.00 0.20 0.16 -0.03 -0.16 -0.23 0.01 0.23 12 1 0.20 0.20 0.00 -0.15 -0.16 -0.04 0.26 0.26 -0.02 13 6 0.00 0.00 0.00 0.00 -0.02 0.02 0.02 0.00 0.01 14 1 -0.20 -0.20 0.00 -0.15 -0.15 0.04 0.26 0.26 0.02 15 1 0.00 0.20 -0.20 0.01 0.12 -0.12 0.03 -0.25 0.26 16 1 0.20 0.00 0.20 0.16 -0.03 0.16 -0.23 0.01 -0.23 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 -- 316.0162 363.4063 363.4063 Red. masses -- 1.0333 2.3578 2.3578 Frc consts -- 0.0608 0.1835 0.1835 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 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 0.21 -0.21 -0.26 0.08 -0.09 -0.15 -0.15 0.14 4 1 -0.21 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 0.21 -0.21 -0.26 -0.08 0.09 -0.15 0.15 -0.14 16 1 0.21 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 -- 457.6667 457.6667 457.6667 Red. masses -- 2.3732 2.3732 2.3732 Frc consts -- 0.2929 0.2929 0.2929 IR Inten -- 0.2628 0.2628 0.2628 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 -- 735.8718 943.1428 943.1428 Red. masses -- 4.0387 2.6879 2.6879 Frc consts -- 1.2885 1.4087 1.4087 IR Inten -- 0.0000 21.4193 21.4193 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 0.11 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 0.02 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 0.21 -0.10 0.22 11 1 0.15 -0.13 0.15 -0.04 -0.01 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 -- 943.1428 1080.2636 1080.2636 Red. masses -- 2.6879 1.1939 1.1939 Frc consts -- 1.4087 0.8209 0.8209 IR Inten -- 21.4193 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 -0.01 0.05 -0.04 0.05 0.01 -0.05 2 1 0.08 -0.09 0.00 0.19 0.07 0.18 0.15 0.23 0.27 3 1 0.26 0.14 0.22 0.04 -0.07 0.13 -0.22 -0.23 -0.09 4 1 -0.13 -0.26 -0.22 -0.19 -0.22 -0.13 -0.15 -0.04 0.09 5 6 -0.04 0.05 0.00 -0.01 0.05 0.04 0.05 0.01 0.05 6 1 -0.13 -0.26 0.22 -0.19 -0.22 0.13 -0.15 -0.04 -0.09 7 1 0.09 -0.09 0.00 0.19 0.07 -0.18 0.15 0.23 -0.27 8 1 0.26 0.14 -0.22 0.04 -0.07 -0.13 -0.22 -0.23 0.09 9 6 0.10 -0.10 0.14 0.01 -0.05 -0.05 -0.05 -0.01 0.04 10 1 0.14 -0.19 0.10 -0.04 0.15 0.09 0.22 -0.19 0.13 11 1 0.18 -0.13 0.09 -0.23 0.22 -0.09 0.07 0.04 -0.13 12 1 -0.04 0.04 -0.12 0.23 -0.15 0.27 -0.07 0.19 -0.18 13 6 0.10 -0.10 -0.14 0.01 -0.05 0.05 -0.05 -0.01 -0.04 14 1 -0.04 0.04 0.12 0.23 -0.15 -0.27 -0.07 0.19 0.18 15 1 0.14 -0.19 -0.10 -0.04 0.15 -0.09 0.22 -0.19 -0.13 16 1 0.18 -0.13 -0.09 -0.23 0.22 0.09 0.07 0.04 0.13 17 7 -0.17 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1080.2636 1187.7244 1187.7244 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 -0.20 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 0.20 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 -0.20 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 0.20 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 -- 1305.6846 1305.6846 1305.6846 Red. masses -- 2.0707 2.0707 2.0707 Frc consts -- 2.0799 2.0799 2.0799 IR Inten -- 1.0692 1.0692 1.0692 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.07 0.00 -0.03 -0.03 0.10 0.05 0.05 0.01 2 1 -0.20 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 -0.08 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 0.00 0.13 0.15 -0.19 0.16 0.15 -0.15 8 1 -0.21 -0.08 0.28 -0.04 -0.17 -0.05 -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 0.19 0.00 -0.14 0.14 -0.22 0.25 12 1 0.11 -0.12 0.09 -0.11 0.22 -0.21 -0.25 -0.15 -0.06 13 6 0.06 -0.06 0.01 -0.01 -0.03 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 -- 1455.8015 1455.8015 1455.8015 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4265 1.4265 1.4265 IR Inten -- 5.9124 5.9124 5.9124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 0.00 -0.01 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 0.00 0.00 0.03 0.03 -0.03 6 1 0.14 0.32 -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 -0.11 -0.12 0.25 8 1 0.32 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 0.00 -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 0.01 0.17 -0.17 0.35 0.10 -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 0.16 -0.16 -0.34 -0.10 0.11 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 0.25 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 -- 1489.7871 1489.7871 1489.7871 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 -0.02 0.00 0.02 0.00 0.02 -0.02 2 1 -0.26 0.26 0.00 0.16 -0.02 0.17 0.10 -0.19 -0.11 3 1 0.15 0.19 -0.06 -0.14 0.12 -0.23 -0.03 -0.23 0.21 4 1 -0.19 -0.14 0.07 0.26 -0.03 -0.28 -0.02 0.14 0.13 5 6 -0.02 0.02 0.00 -0.02 0.00 -0.02 0.00 0.02 0.02 6 1 0.18 0.14 0.06 0.27 -0.02 0.29 -0.01 0.14 -0.13 7 1 0.25 -0.25 0.00 0.18 -0.04 -0.17 0.10 -0.20 0.11 8 1 -0.14 -0.19 -0.07 -0.15 0.11 0.23 -0.03 -0.24 -0.21 9 6 0.02 0.02 0.00 0.02 0.00 -0.02 0.00 -0.02 -0.02 10 1 0.14 -0.19 -0.07 0.15 0.01 0.13 0.03 0.26 0.28 11 1 -0.18 0.14 0.06 -0.24 0.03 0.22 -0.12 -0.14 0.23 12 1 -0.25 -0.25 0.01 -0.20 -0.11 -0.11 0.03 0.17 -0.17 13 6 -0.02 -0.02 0.00 0.02 0.00 0.02 0.00 -0.02 0.02 14 1 0.26 0.26 -0.01 -0.19 -0.09 0.11 0.03 0.17 0.17 15 1 -0.15 0.18 -0.06 0.14 0.02 -0.14 0.03 0.26 -0.29 16 1 0.20 -0.14 0.08 -0.23 0.02 -0.21 -0.11 -0.14 -0.23 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 -- 1504.1272 1504.1272 1509.3114 Red. masses -- 1.0342 1.0342 1.1745 Frc consts -- 1.3786 1.3786 1.5764 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 0.08 -0.18 0.26 -0.24 -0.11 -0.11 4 1 0.19 0.15 -0.06 -0.18 0.09 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 -0.09 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 -0.08 0.18 0.26 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 -0.08 -0.18 -0.26 0.24 -0.11 0.11 11 1 -0.19 0.15 0.06 0.18 0.09 -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 0.08 0.18 -0.26 -0.24 0.11 0.11 16 1 0.19 -0.15 0.06 -0.18 -0.09 -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 -- 1534.6058 1534.6058 1534.6058 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4677 1.4677 1.4677 IR Inten -- 53.1815 53.1815 53.1815 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 0.29 -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 -0.06 -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 -0.29 0.00 -0.08 -0.08 0.17 0.07 0.07 -0.15 8 1 -0.20 -0.24 -0.05 0.09 -0.15 -0.24 -0.07 0.13 0.20 9 6 0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 -0.02 0.00 10 1 -0.06 -0.12 -0.17 -0.11 -0.14 -0.25 -0.19 0.25 0.08 11 1 0.12 0.06 -0.17 0.18 0.08 -0.26 0.23 -0.21 -0.03 12 1 0.07 -0.06 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 -0.14 -0.06 0.11 0.18 0.30 0.29 -0.01 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 0.07 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 -- 3088.3517 3088.3517 3088.3517 Red. masses -- 1.0300 1.0300 1.0300 Frc consts -- 5.7884 5.7884 5.7884 IR Inten -- 1.0710 1.0710 1.0710 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.02 0.01 0.02 0.01 0.01 0.01 2 1 -0.14 -0.14 0.15 -0.19 -0.19 0.20 -0.16 -0.16 0.17 3 1 0.15 -0.14 -0.14 0.20 -0.19 -0.19 0.17 -0.16 -0.16 4 1 -0.14 0.15 -0.14 -0.19 0.20 -0.19 -0.16 0.17 -0.16 5 6 0.01 0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.01 0.01 6 1 -0.12 0.13 0.12 -0.19 0.20 0.19 0.17 -0.18 -0.17 7 1 -0.13 -0.13 -0.13 -0.19 -0.19 -0.20 0.17 0.17 0.18 8 1 0.14 -0.13 0.13 0.20 -0.19 0.19 -0.18 0.17 -0.17 9 6 0.01 -0.02 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.01 10 1 0.21 0.20 -0.20 -0.14 -0.13 0.13 0.16 0.15 -0.15 11 1 -0.19 -0.21 -0.19 0.14 0.15 0.14 -0.15 -0.16 -0.15 12 1 -0.19 0.19 0.21 0.13 -0.13 -0.14 -0.16 0.16 0.17 13 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 14 1 -0.18 0.18 -0.19 0.13 -0.13 0.14 0.17 -0.17 0.18 15 1 0.20 0.18 0.18 -0.14 -0.13 -0.13 -0.18 -0.17 -0.17 16 1 -0.18 -0.19 0.18 0.14 0.14 -0.14 0.17 0.18 -0.17 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.5319 3190.3250 3190.3250 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8275 6.6490 6.6490 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 -0.03 -0.01 0.04 0.01 -0.03 0.02 2 1 -0.16 -0.16 0.17 0.26 0.26 -0.27 0.11 0.11 -0.11 3 1 0.17 -0.16 -0.16 0.19 -0.18 -0.17 -0.09 0.08 0.09 4 1 -0.16 0.17 -0.16 -0.09 0.09 -0.08 -0.20 0.21 -0.20 5 6 -0.01 -0.01 0.01 -0.03 -0.01 -0.04 0.01 -0.03 -0.02 6 1 0.16 -0.17 -0.16 -0.08 0.07 0.06 -0.17 0.18 0.17 7 1 0.16 0.16 0.17 0.26 0.26 0.27 0.11 0.11 0.11 8 1 -0.17 0.16 -0.16 0.20 -0.19 0.19 -0.07 0.06 -0.07 9 6 -0.01 0.01 -0.01 0.03 0.01 -0.02 -0.01 0.03 0.04 10 1 -0.17 -0.16 0.16 -0.20 -0.19 0.19 0.07 0.07 -0.06 11 1 0.16 0.17 0.16 -0.08 -0.09 -0.09 -0.20 -0.21 -0.19 12 1 0.16 -0.16 -0.17 -0.11 0.11 0.11 0.26 -0.26 -0.27 13 6 0.01 -0.01 -0.01 0.03 0.01 0.02 -0.01 0.03 -0.04 14 1 -0.16 0.16 -0.17 -0.11 0.11 -0.11 0.26 -0.26 0.27 15 1 0.17 0.16 0.16 -0.19 -0.18 -0.18 0.09 0.09 0.08 16 1 -0.16 -0.17 0.16 -0.07 -0.07 0.07 -0.18 -0.18 0.17 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 -- 3190.3250 3191.1596 3191.1596 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6490 6.6599 6.6599 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 -0.01 -0.02 0.02 -0.01 0.01 0.00 -0.23 -0.23 0.24 3 1 -0.21 0.20 0.20 0.21 -0.20 -0.20 -0.12 0.12 0.11 4 1 -0.18 0.19 -0.19 0.20 -0.21 0.20 0.12 -0.12 0.11 5 6 -0.03 0.04 0.00 0.03 -0.03 0.00 -0.02 -0.02 -0.04 6 1 0.21 -0.22 -0.22 -0.20 0.21 0.20 -0.12 0.12 0.11 7 1 -0.02 -0.01 -0.02 0.01 -0.01 0.00 0.23 0.23 0.24 8 1 0.21 -0.20 0.20 -0.21 0.20 -0.20 0.12 -0.12 0.11 9 6 0.03 0.03 0.00 0.03 0.03 0.00 -0.02 0.02 0.04 10 1 -0.21 -0.20 0.20 -0.21 -0.20 0.20 0.12 0.12 -0.11 11 1 -0.18 -0.19 -0.19 -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 -0.04 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 0.21 0.20 0.20 0.21 0.20 0.20 -0.12 -0.12 -0.11 16 1 0.21 0.22 -0.22 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 -- 3195.2964 3195.2964 3195.2964 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6697 6.6697 6.6697 IR Inten -- 0.7811 0.7811 0.7811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 -0.03 0.04 -0.01 -0.02 -0.02 0.04 2 1 0.15 0.15 -0.15 -0.08 -0.06 0.07 0.23 0.23 -0.24 3 1 0.18 -0.18 -0.17 0.20 -0.18 -0.19 0.12 -0.12 -0.11 4 1 0.03 -0.04 0.04 0.25 -0.27 0.25 -0.12 0.13 -0.12 5 6 -0.03 0.01 -0.03 -0.03 0.04 0.01 0.02 0.02 0.04 6 1 0.03 -0.03 -0.04 0.25 -0.27 -0.26 0.12 -0.12 -0.11 7 1 0.15 0.16 0.16 -0.08 -0.07 -0.08 -0.23 -0.23 -0.24 8 1 0.19 -0.18 0.18 0.19 -0.18 0.19 -0.12 0.12 -0.11 9 6 -0.04 -0.03 0.01 0.01 0.03 0.03 -0.02 0.02 0.04 10 1 0.27 0.25 -0.25 -0.03 -0.03 0.04 0.13 0.13 -0.12 11 1 0.18 0.20 0.19 -0.18 -0.19 -0.18 -0.12 -0.12 -0.11 12 1 0.06 -0.08 -0.07 0.16 -0.15 -0.16 0.23 -0.23 -0.24 13 6 -0.04 -0.03 -0.01 0.01 0.03 -0.02 0.02 -0.02 0.04 14 1 0.07 -0.08 0.08 0.15 -0.15 0.15 -0.23 0.23 -0.24 15 1 0.27 0.25 0.26 -0.04 -0.03 -0.04 -0.12 -0.12 -0.11 16 1 0.18 0.19 -0.19 -0.18 -0.18 0.17 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 -- 390.85483 390.85483 390.85483 X 0.09481 0.00000 0.99550 Y 0.99550 0.00000 -0.09481 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22160 0.22160 0.22160 Rotational constants (GHZ): 4.61742 4.61742 4.61742 Zero-point vibrational energy 431978.3 (Joules/Mol) 103.24530 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 311.88 454.68 454.68 454.68 522.86 (Kelvin) 522.86 658.48 658.48 658.48 1058.75 1356.97 1356.97 1356.97 1554.26 1554.26 1554.26 1708.87 1708.87 1878.59 1878.59 1878.59 2094.57 2094.57 2094.57 2143.47 2143.47 2143.47 2164.10 2164.10 2171.56 2207.95 2207.95 2207.95 4443.44 4443.44 4443.44 4453.77 4590.16 4590.16 4590.16 4591.36 4591.36 4597.31 4597.31 4597.31 Zero-point correction= 0.164532 (Hartree/Particle) Thermal correction to Energy= 0.171012 Thermal correction to Enthalpy= 0.171956 Thermal correction to Gibbs Free Energy= 0.138163 Sum of electronic and zero-point Energies= -214.016795 Sum of electronic and thermal Energies= -214.010315 Sum of electronic and thermal Enthalpies= -214.009370 Sum of electronic and thermal Free Energies= -214.043164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.312 24.596 71.125 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.534 18.634 11.645 Vibration 1 0.646 1.816 1.986 Vibration 2 0.703 1.643 1.331 Vibration 3 0.703 1.643 1.331 Vibration 4 0.703 1.643 1.331 Vibration 5 0.737 1.548 1.107 Vibration 6 0.737 1.548 1.107 Vibration 7 0.816 1.344 0.773 Vibration 8 0.816 1.344 0.773 Vibration 9 0.816 1.344 0.773 Q Log10(Q) Ln(Q) Total Bot 0.281658D-63 -63.550278 -146.329923 Total V=0 0.134575D+13 12.128965 27.927974 Vib (Bot) 0.154127D-74 -74.812122 -172.261277 Vib (Bot) 1 0.913750D+00 -0.039173 -0.090198 Vib (Bot) 2 0.596261D+00 -0.224564 -0.517078 Vib (Bot) 3 0.596261D+00 -0.224564 -0.517078 Vib (Bot) 4 0.596261D+00 -0.224564 -0.517078 Vib (Bot) 5 0.503221D+00 -0.298241 -0.686726 Vib (Bot) 6 0.503221D+00 -0.298241 -0.686726 Vib (Bot) 7 0.372358D+00 -0.429039 -0.987899 Vib (Bot) 8 0.372358D+00 -0.429039 -0.987899 Vib (Bot) 9 0.372358D+00 -0.429039 -0.987899 Vib (V=0) 0.736412D+01 0.867121 1.996619 Vib (V=0) 1 0.154160D+01 0.187973 0.432823 Vib (V=0) 2 0.127816D+01 0.106584 0.245418 Vib (V=0) 3 0.127816D+01 0.106584 0.245418 Vib (V=0) 4 0.127816D+01 0.106584 0.245418 Vib (V=0) 5 0.120939D+01 0.082566 0.190114 Vib (V=0) 6 0.120939D+01 0.082566 0.190114 Vib (V=0) 7 0.112342D+01 0.050542 0.116376 Vib (V=0) 8 0.112342D+01 0.050542 0.116376 Vib (V=0) 9 0.112342D+01 0.050542 0.116376 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728934D+04 3.862688 8.894169 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028136 -0.000028136 -0.000028136 2 1 0.000000725 0.000000725 0.000077638 3 1 0.000077638 0.000000725 0.000000725 4 1 0.000000725 0.000077638 0.000000725 5 6 0.000028136 0.000028136 -0.000028136 6 1 -0.000000725 -0.000077638 0.000000725 7 1 -0.000000725 -0.000000725 0.000077638 8 1 -0.000077638 -0.000000725 0.000000725 9 6 0.000028136 -0.000028136 0.000028136 10 1 -0.000077638 0.000000725 -0.000000725 11 1 -0.000000725 0.000077638 -0.000000725 12 1 -0.000000725 0.000000725 -0.000077638 13 6 -0.000028136 0.000028136 0.000028136 14 1 0.000000725 -0.000000725 -0.000077638 15 1 0.000077638 -0.000000725 -0.000000725 16 1 0.000000725 -0.000077638 -0.000000725 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077638 RMS 0.000040060 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 0.10848 0.10848 Eigenvalues --- 0.10848 0.11251 0.11251 0.11251 0.13278 Eigenvalues --- 0.13278 0.19526 0.19526 0.19526 0.23888 Eigenvalues --- 0.42323 0.42323 0.42323 0.61512 0.66958 Eigenvalues --- 0.66958 0.66958 0.77948 0.77948 0.77948 Eigenvalues --- 0.90671 0.90671 0.90671 0.94146 0.94146 Angle between quadratic step and forces= 38.16 degrees. ClnCor: largest displacement from symmetrization is 7.16D-12 for atom 10. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.66D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.64685 -0.00003 0.00000 0.00006 0.00006 1.64691 Y1 1.64685 -0.00003 0.00000 0.00006 0.00006 1.64691 Z1 1.64685 -0.00003 0.00000 0.00006 0.00006 1.64691 X2 2.82764 0.00000 0.00000 0.00032 0.00032 2.82796 Y2 2.82764 0.00000 0.00000 0.00032 0.00032 2.82796 Z2 0.44040 0.00008 0.00000 0.00076 0.00076 0.44116 X3 0.44040 0.00008 0.00000 0.00076 0.00076 0.44116 Y3 2.82764 0.00000 0.00000 0.00032 0.00032 2.82796 Z3 2.82764 0.00000 0.00000 0.00032 0.00032 2.82796 X4 2.82764 0.00000 0.00000 0.00032 0.00032 2.82796 Y4 0.44040 0.00008 0.00000 0.00076 0.00076 0.44116 Z4 2.82764 0.00000 0.00000 0.00032 0.00032 2.82796 X5 -1.64685 0.00003 0.00000 -0.00006 -0.00006 -1.64691 Y5 -1.64685 0.00003 0.00000 -0.00006 -0.00006 -1.64691 Z5 1.64685 -0.00003 0.00000 0.00006 0.00006 1.64691 X6 -2.82764 0.00000 0.00000 -0.00032 -0.00032 -2.82796 Y6 -0.44040 -0.00008 0.00000 -0.00076 -0.00076 -0.44116 Z6 2.82764 0.00000 0.00000 0.00032 0.00032 2.82796 X7 -2.82764 0.00000 0.00000 -0.00032 -0.00032 -2.82796 Y7 -2.82764 0.00000 0.00000 -0.00032 -0.00032 -2.82796 Z7 0.44040 0.00008 0.00000 0.00076 0.00076 0.44116 X8 -0.44040 -0.00008 0.00000 -0.00076 -0.00076 -0.44116 Y8 -2.82764 0.00000 0.00000 -0.00032 -0.00032 -2.82796 Z8 2.82764 0.00000 0.00000 0.00032 0.00032 2.82796 X9 -1.64685 0.00003 0.00000 -0.00006 -0.00006 -1.64691 Y9 1.64685 -0.00003 0.00000 0.00006 0.00006 1.64691 Z9 -1.64685 0.00003 0.00000 -0.00006 -0.00006 -1.64691 X10 -0.44040 -0.00008 0.00000 -0.00076 -0.00076 -0.44116 Y10 2.82764 0.00000 0.00000 0.00032 0.00032 2.82796 Z10 -2.82764 0.00000 0.00000 -0.00032 -0.00032 -2.82796 X11 -2.82764 0.00000 0.00000 -0.00032 -0.00032 -2.82796 Y11 0.44040 0.00008 0.00000 0.00076 0.00076 0.44116 Z11 -2.82764 0.00000 0.00000 -0.00032 -0.00032 -2.82796 X12 -2.82764 0.00000 0.00000 -0.00032 -0.00032 -2.82796 Y12 2.82764 0.00000 0.00000 0.00032 0.00032 2.82796 Z12 -0.44040 -0.00008 0.00000 -0.00076 -0.00076 -0.44116 X13 1.64685 -0.00003 0.00000 0.00006 0.00006 1.64691 Y13 -1.64685 0.00003 0.00000 -0.00006 -0.00006 -1.64691 Z13 -1.64685 0.00003 0.00000 -0.00006 -0.00006 -1.64691 X14 2.82764 0.00000 0.00000 0.00032 0.00032 2.82796 Y14 -2.82764 0.00000 0.00000 -0.00032 -0.00032 -2.82796 Z14 -0.44040 -0.00008 0.00000 -0.00076 -0.00076 -0.44116 X15 0.44040 0.00008 0.00000 0.00076 0.00076 0.44116 Y15 -2.82764 0.00000 0.00000 -0.00032 -0.00032 -2.82796 Z15 -2.82764 0.00000 0.00000 -0.00032 -0.00032 -2.82796 X16 2.82764 0.00000 0.00000 0.00032 0.00032 2.82796 Y16 -0.44040 -0.00008 0.00000 -0.00076 -0.00076 -0.44116 Z16 -2.82764 0.00000 0.00000 -0.00032 -0.00032 -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 0.000078 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000763 0.001800 YES RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-3.479950D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat May 12 15:47:35 2018.