Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13144. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yc8717\Desktop\2019 wikipage\NMe4_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.50938 H -0.89324 -0.51571 1.86238 H 0.89324 -0.51571 1.86238 H 0. 1.03142 1.86238 C 0. -1.42306 -0.50313 H -0.89324 -1.92777 -0.13457 H 0. -1.41206 -1.59323 H 0.89324 -1.92777 -0.13457 C 1.23241 0.71153 -0.50313 H 1.22288 0.70603 -1.59323 H 1.22288 1.73745 -0.13457 H 2.11612 0.19032 -0.13457 N 0. 0. 0. C -1.23241 0.71153 -0.50313 H -2.11612 0.19032 -0.13457 H -1.22288 1.73745 -0.13457 H -1.22288 0.70603 -1.59323 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 0.000000 0.000000 1.509385 2 1 0 -0.893240 -0.515712 1.862378 3 1 0 0.893240 -0.515712 1.862378 4 1 0 0.000000 1.031424 1.862378 5 6 0 0.000000 -1.423062 -0.503128 6 1 0 -0.893240 -1.927771 -0.134574 7 1 0 0.000000 -1.412059 -1.593229 8 1 0 0.893240 -1.927771 -0.134574 9 6 0 1.232408 0.711531 -0.503128 10 1 0 1.222879 0.706029 -1.593229 11 1 0 1.222879 1.737454 -0.134574 12 1 0 2.116118 0.190317 -0.134574 13 7 0 0.000000 0.000000 0.000000 14 6 0 -1.232408 0.711531 -0.503128 15 1 0 -2.116118 0.190317 -0.134574 16 1 0 -1.222879 1.737454 -0.134574 17 1 0 -1.222879 0.706029 -1.593229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090156 0.000000 3 H 1.090156 1.786480 0.000000 4 H 1.090156 1.786480 1.786480 0.000000 5 C 2.464815 2.686407 2.686407 3.408830 0.000000 6 H 2.686407 2.445757 3.028735 3.680018 1.090156 7 H 3.408830 3.680018 3.680018 4.232237 1.090156 8 H 2.686407 3.028735 2.445757 3.680018 1.090156 9 C 2.464815 3.408830 2.686407 2.686407 2.464815 10 H 3.408830 4.232237 3.680018 3.680018 2.686407 11 H 2.686407 3.680018 3.028735 2.445757 3.408830 12 H 2.686407 3.680018 2.445757 3.028735 2.686407 13 N 1.509385 2.128917 2.128917 2.128917 1.509385 14 C 2.464815 2.686407 3.408830 2.686407 2.464815 15 H 2.686407 2.445757 3.680018 3.028735 2.686407 16 H 2.686407 3.028735 3.680018 2.445757 3.408830 17 H 3.408830 3.680018 4.232237 3.680018 2.686407 6 7 8 9 10 6 H 0.000000 7 H 1.786480 0.000000 8 H 1.786480 1.786480 0.000000 9 C 3.408830 2.686407 2.686407 0.000000 10 H 3.680018 2.445757 3.028735 1.090156 0.000000 11 H 4.232237 3.680018 3.680018 1.090156 1.786480 12 H 3.680018 3.028735 2.445757 1.090156 1.786480 13 N 2.128917 2.128917 2.128917 1.509385 2.128917 14 C 2.686407 2.686407 3.408830 2.464815 2.686407 15 H 2.445757 3.028735 3.680018 3.408830 3.680018 16 H 3.680018 3.680018 4.232237 2.686407 3.028735 17 H 3.028735 2.445757 3.680018 2.686407 2.445757 11 12 13 14 15 11 H 0.000000 12 H 1.786480 0.000000 13 N 2.128917 2.128917 0.000000 14 C 2.686407 3.408830 1.509385 0.000000 15 H 3.680018 4.232237 2.128917 1.090156 0.000000 16 H 2.445757 3.680018 2.128917 1.090156 1.786480 17 H 3.028735 3.680018 2.128917 1.090156 1.786480 16 17 16 H 0.000000 17 H 1.786480 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 0.871444 -0.871444 0.871444 2 1 0 1.496322 -0.233090 1.496322 3 1 0 0.233090 -1.496322 1.496322 4 1 0 1.496322 -1.496322 0.233090 5 6 0 -0.871444 0.871444 0.871444 6 1 0 -0.233090 1.496322 1.496322 7 1 0 -1.496322 1.496322 0.233090 8 1 0 -1.496322 0.233090 1.496322 9 6 0 -0.871444 -0.871444 -0.871444 10 1 0 -1.496322 -0.233090 -1.496322 11 1 0 -0.233090 -1.496322 -1.496322 12 1 0 -1.496322 -1.496322 -0.233090 13 7 0 0.000000 0.000000 0.000000 14 6 0 0.871444 0.871444 -0.871444 15 1 0 1.496322 1.496322 -0.233090 16 1 0 1.496322 0.233090 -1.496322 17 1 0 0.233090 1.496322 -1.496322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176192 4.6176192 4.6176192 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 213.0938774013 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181326732 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= 2.59D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.92D-04 4.34D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.60D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.11D-11 1.07D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.42D-14 4.44D-08. InvSVY: IOpt=1 It= 1 EMax= 9.12D-16 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64881 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19649 -0.92557 -0.92557 -0.92557 -0.80747 Alpha occ. eigenvalues -- -0.69898 -0.69898 -0.69898 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57935 -0.57935 Alpha occ. eigenvalues -- -0.57935 Alpha virt. eigenvalues -- -0.13304 -0.06862 -0.06662 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01164 -0.01164 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00426 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29160 0.29160 0.29160 0.29675 Alpha virt. eigenvalues -- 0.29675 0.37129 0.44843 0.44843 0.44843 Alpha virt. eigenvalues -- 0.54821 0.54821 0.54821 0.62481 0.62481 Alpha virt. eigenvalues -- 0.62481 0.67852 0.67852 0.67852 0.67965 Alpha virt. eigenvalues -- 0.72997 0.73115 0.73115 0.73115 0.73823 Alpha virt. eigenvalues -- 0.73823 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27496 1.27496 1.27496 1.30286 Alpha virt. eigenvalues -- 1.30286 1.30286 1.58816 1.61882 1.61882 Alpha virt. eigenvalues -- 1.61882 1.63899 1.63899 1.69271 1.69271 Alpha virt. eigenvalues -- 1.69271 1.82228 1.82228 1.82228 1.83661 Alpha virt. eigenvalues -- 1.86857 1.86857 1.86857 1.90597 1.91324 Alpha virt. eigenvalues -- 1.91324 1.91324 1.92367 1.92367 2.10496 Alpha virt. eigenvalues -- 2.10496 2.10496 2.21820 2.21820 2.21820 Alpha virt. eigenvalues -- 2.40720 2.40720 2.44143 2.44143 2.44143 Alpha virt. eigenvalues -- 2.47246 2.47845 2.47845 2.47845 2.66411 Alpha virt. eigenvalues -- 2.66411 2.66411 2.71270 2.71270 2.75281 Alpha virt. eigenvalues -- 2.75281 2.75281 2.95985 3.03761 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20527 3.20527 3.20527 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32457 3.32457 3.96319 Alpha virt. eigenvalues -- 4.31131 4.33173 4.33173 4.33173 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64881 -10.41435 -10.41435 -10.41435 -10.41433 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 -0.00037 -0.00021 -0.00021 -0.00021 4 2PY 0.00016 0.00021 0.00021 0.00037 0.00021 5 2PZ -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00160 0.00002 0.00002 -0.00018 8 3PY -0.00004 -0.00002 -0.00002 -0.00160 0.00018 9 3PZ 0.00004 0.00002 0.00160 0.00002 -0.00018 10 4XX 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 11 4YY 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 12 4ZZ 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 13 4XY -0.00010 0.00008 -0.00003 0.00008 -0.00001 14 4XZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 15 4YZ -0.00010 -0.00003 0.00008 0.00008 -0.00001 16 2 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 17 2S -0.00004 0.00096 0.00096 0.00196 0.00108 18 3PX 0.00004 -0.00002 0.00009 0.00002 0.00004 19 3PY -0.00002 0.00008 0.00008 0.00011 0.00003 20 3PZ 0.00004 0.00009 -0.00002 0.00002 0.00004 21 3 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 22 2S -0.00004 0.00196 0.00096 0.00096 0.00108 23 3PX 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 24 3PY -0.00004 -0.00002 -0.00009 0.00002 -0.00004 25 3PZ 0.00004 0.00002 -0.00002 0.00009 0.00004 26 4 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 27 2S -0.00004 0.00096 0.00196 0.00096 0.00108 28 3PX 0.00004 -0.00002 0.00002 0.00009 0.00004 29 3PY -0.00004 -0.00009 -0.00002 0.00002 -0.00004 30 3PZ 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 31 5 C 1S 0.00000 -0.49653 0.49653 -0.49653 0.49637 32 2S -0.00003 -0.02514 0.02514 -0.02514 0.02434 33 2PX 0.00016 -0.00037 0.00021 -0.00021 0.00021 34 2PY -0.00016 0.00021 -0.00021 0.00037 -0.00021 35 2PZ -0.00016 0.00021 -0.00037 0.00021 -0.00021 36 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 37 3PX -0.00004 0.00160 -0.00002 0.00002 0.00018 38 3PY 0.00004 -0.00002 0.00002 -0.00160 -0.00018 39 3PZ 0.00004 -0.00002 0.00160 -0.00002 -0.00018 40 4XX 0.00010 0.00445 -0.00436 0.00436 -0.00457 41 4YY 0.00010 0.00436 -0.00436 0.00445 -0.00457 42 4ZZ 0.00010 0.00436 -0.00445 0.00436 -0.00457 43 4XY -0.00010 -0.00008 -0.00003 -0.00008 -0.00001 44 4XZ -0.00010 -0.00008 0.00008 0.00003 -0.00001 45 4YZ 0.00010 -0.00003 -0.00008 0.00008 0.00001 46 6 H 1S -0.00002 -0.00014 -0.00006 0.00006 -0.00015 47 2S -0.00004 -0.00196 0.00096 -0.00096 0.00108 48 3PX -0.00002 -0.00011 0.00008 -0.00008 0.00003 49 3PY 0.00004 -0.00002 0.00009 0.00002 0.00004 50 3PZ 0.00004 -0.00002 -0.00002 -0.00009 0.00004 51 7 H 1S -0.00002 0.00006 0.00014 0.00006 -0.00015 52 2S -0.00004 -0.00096 0.00196 -0.00096 0.00108 53 3PX -0.00004 -0.00002 -0.00002 0.00009 -0.00004 54 3PY 0.00004 -0.00009 0.00002 0.00002 0.00004 55 3PZ 0.00002 0.00008 -0.00011 0.00008 -0.00003 56 8 H 1S -0.00002 0.00006 -0.00006 -0.00014 -0.00015 57 2S -0.00004 -0.00096 0.00096 -0.00196 0.00108 58 3PX -0.00004 -0.00002 -0.00009 0.00002 -0.00004 59 3PY 0.00002 0.00008 -0.00008 0.00011 -0.00003 60 3PZ 0.00004 -0.00009 -0.00002 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0.00074 108 2PX 0.00035 0.00035 -0.00001 -0.00001 0.00117 109 2PY -0.00046 0.00035 -0.00001 0.00117 -0.00001 110 2PZ 0.00035 -0.00046 0.00117 -0.00001 -0.00001 111 3S 0.00042 0.00042 0.00041 0.00041 0.00041 112 3PX 0.00054 0.00054 0.00001 0.00001 0.00027 113 3PY -0.00074 0.00054 0.00001 0.00027 0.00001 114 3PZ 0.00054 -0.00074 0.00027 0.00001 0.00001 115 4XX 0.00000 0.00000 0.00000 0.00000 -0.00004 116 4YY -0.00001 0.00000 0.00000 -0.00004 0.00000 117 4ZZ 0.00000 -0.00001 -0.00004 0.00000 0.00000 118 4XY 0.00000 -0.00006 0.00004 0.00000 0.00000 119 4XZ -0.00006 0.00000 0.00000 0.00004 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 121 15 H 1S 0.00003 -0.00001 0.00009 0.00000 0.00000 122 2S 0.00021 -0.00022 0.00022 -0.00003 -0.00003 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S -0.00001 0.00003 0.00000 0.00009 0.00000 127 2S -0.00022 0.00021 -0.00003 0.00022 -0.00003 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00003 0.00003 0.00000 0.00000 0.00009 132 2S 0.00021 0.00021 -0.00003 -0.00003 0.00022 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 14 C 1S 2.05256 107 2S -0.01294 0.31572 108 2PX 0.00000 0.00000 0.39269 109 2PY 0.00000 0.00000 0.00000 0.39269 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.39269 111 3S -0.03272 0.23336 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.09240 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.09240 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.09240 115 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 116 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 117 4ZZ -0.00111 -0.00565 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S -0.00191 0.03122 0.03194 0.03194 0.03659 122 2S -0.00100 0.01455 0.01674 0.01674 0.01944 123 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 124 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 125 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 126 16 H 1S -0.00191 0.03122 0.03194 0.03659 0.03194 127 2S -0.00100 0.01455 0.01674 0.01944 0.01674 128 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 129 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 130 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 131 17 H 1S -0.00191 0.03122 0.03659 0.03194 0.03194 132 2S -0.00100 0.01455 0.01944 0.01674 0.01674 133 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 134 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 135 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 111 112 113 114 115 111 3S 0.29846 112 3PX 0.00000 0.07121 113 3PY 0.00000 0.00000 0.07121 114 3PZ 0.00000 0.00000 0.00000 0.07121 115 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 116 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 117 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.04381 0.01813 0.01813 0.02592 -0.00084 122 2S 0.02314 0.01517 0.01517 0.02132 -0.00048 123 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 124 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 125 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 126 16 H 1S 0.04381 0.01813 0.02592 0.01813 -0.00084 127 2S 0.02314 0.01517 0.02132 0.01517 -0.00048 128 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 129 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 130 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 131 17 H 1S 0.04381 0.02592 0.01813 0.01813 -0.00027 132 2S 0.02314 0.02132 0.01517 0.01517 -0.00003 133 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 134 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 135 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 116 117 118 119 120 116 4YY 0.00056 117 4ZZ 0.00007 0.00056 118 4XY 0.00000 0.00000 0.00150 119 4XZ 0.00000 0.00000 0.00000 0.00150 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 121 15 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 122 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 123 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 124 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 125 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 126 16 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 127 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 128 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 129 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 130 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 131 17 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 132 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 133 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 134 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 135 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 121 122 123 124 125 121 15 H 1S 0.21393 122 2S 0.09195 0.10132 123 3PX 0.00000 0.00000 0.00026 124 3PY 0.00000 0.00000 0.00000 0.00026 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 126 16 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 127 2S -0.00527 -0.01262 0.00000 0.00009 0.00008 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 130 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 131 17 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 132 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 133 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21393 127 2S 0.09195 0.10132 128 3PX 0.00000 0.00000 0.00026 129 3PY 0.00000 0.00000 0.00000 0.00021 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 131 17 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 132 2S -0.00527 -0.01262 0.00009 0.00008 0.00000 133 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 134 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.21393 132 2S 0.09195 0.10132 133 3PX 0.00000 0.00000 0.00021 134 3PY 0.00000 0.00000 0.00000 0.00026 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.69696 4 2PY 0.69696 5 2PZ 0.69696 6 3S 0.60775 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 0.00345 20 3PZ 0.00421 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 0.00421 30 3PZ 0.00345 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69696 34 2PY 0.69696 35 2PZ 0.69696 36 3S 0.60775 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 0.00345 49 3PY 0.00421 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 0.00421 59 3PY 0.00345 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69696 64 2PY 0.69696 65 2PZ 0.69696 66 3S 0.60775 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 0.00421 79 3PY 0.00345 80 3PZ 0.00421 81 11 H 1S 0.52576 82 2S 0.28072 83 3PX 0.00345 84 3PY 0.00421 85 3PZ 0.00421 86 12 H 1S 0.52576 87 2S 0.28072 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 N 1S 1.99176 92 2S 0.77959 93 2PX 0.82471 94 2PY 0.82471 95 2PZ 0.82471 96 3S 0.88664 97 3PX 0.41436 98 3PY 0.41436 99 3PZ 0.41436 100 4XX -0.00508 101 4YY -0.00508 102 4ZZ -0.00508 103 4XY 0.01243 104 4XZ 0.01243 105 4YZ 0.01243 106 14 C 1S 1.99207 107 2S 0.69482 108 2PX 0.69696 109 2PY 0.69696 110 2PZ 0.69696 111 3S 0.60775 112 3PX 0.27018 113 3PY 0.27018 114 3PZ 0.27018 115 4XX -0.01203 116 4YY -0.01203 117 4ZZ -0.01203 118 4XY 0.01189 119 4XZ 0.01189 120 4YZ 0.01189 121 15 H 1S 0.52576 122 2S 0.28072 123 3PX 0.00421 124 3PY 0.00421 125 3PZ 0.00345 126 16 H 1S 0.52576 127 2S 0.28072 128 3PX 0.00421 129 3PY 0.00345 130 3PZ 0.00421 131 17 H 1S 0.52576 132 2S 0.28072 133 3PX 0.00345 134 3PY 0.00421 135 3PZ 0.00421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928679 0.390121 0.390121 0.390121 -0.045906 -0.002990 2 H 0.390121 0.499867 -0.023037 -0.023037 -0.002990 0.003156 3 H 0.390121 -0.023037 0.499867 -0.023037 -0.002990 -0.000389 4 H 0.390121 -0.023037 -0.023037 0.499867 0.003863 0.000011 5 C -0.045906 -0.002990 -0.002990 0.003863 4.928679 0.390121 6 H -0.002990 0.003156 -0.000389 0.000011 0.390121 0.499867 7 H 0.003863 0.000011 0.000011 -0.000192 0.390121 -0.023037 8 H -0.002990 -0.000389 0.003156 0.000011 0.390121 -0.023037 9 C -0.045906 0.003863 -0.002990 -0.002990 -0.045906 0.003863 10 H 0.003863 -0.000192 0.000011 0.000011 -0.002990 0.000011 11 H -0.002990 0.000011 -0.000389 0.003156 0.003863 -0.000192 12 H -0.002990 0.000011 0.003156 -0.000389 -0.002990 0.000011 13 N 0.240679 -0.028834 -0.028834 -0.028834 0.240679 -0.028834 14 C -0.045906 -0.002990 0.003863 -0.002990 -0.045906 -0.002990 15 H -0.002990 0.003156 0.000011 -0.000389 -0.002990 0.003156 16 H -0.002990 -0.000389 0.000011 0.003156 0.003863 0.000011 17 H 0.003863 0.000011 -0.000192 0.000011 -0.002990 -0.000389 7 8 9 10 11 12 1 C 0.003863 -0.002990 -0.045906 0.003863 -0.002990 -0.002990 2 H 0.000011 -0.000389 0.003863 -0.000192 0.000011 0.000011 3 H 0.000011 0.003156 -0.002990 0.000011 -0.000389 0.003156 4 H -0.000192 0.000011 -0.002990 0.000011 0.003156 -0.000389 5 C 0.390121 0.390121 -0.045906 -0.002990 0.003863 -0.002990 6 H -0.023037 -0.023037 0.003863 0.000011 -0.000192 0.000011 7 H 0.499867 -0.023037 -0.002990 0.003156 0.000011 -0.000389 8 H -0.023037 0.499867 -0.002990 -0.000389 0.000011 0.003156 9 C -0.002990 -0.002990 4.928679 0.390121 0.390121 0.390121 10 H 0.003156 -0.000389 0.390121 0.499867 -0.023037 -0.023037 11 H 0.000011 0.000011 0.390121 -0.023037 0.499867 -0.023037 12 H -0.000389 0.003156 0.390121 -0.023037 -0.023037 0.499867 13 N -0.028834 -0.028834 0.240679 -0.028834 -0.028834 -0.028834 14 C -0.002990 0.003863 -0.045906 -0.002990 -0.002990 0.003863 15 H -0.000389 0.000011 0.003863 0.000011 0.000011 -0.000192 16 H 0.000011 -0.000192 -0.002990 -0.000389 0.003156 0.000011 17 H 0.003156 0.000011 -0.002990 0.003156 -0.000389 0.000011 13 14 15 16 17 1 C 0.240679 -0.045906 -0.002990 -0.002990 0.003863 2 H -0.028834 -0.002990 0.003156 -0.000389 0.000011 3 H -0.028834 0.003863 0.000011 0.000011 -0.000192 4 H -0.028834 -0.002990 -0.000389 0.003156 0.000011 5 C 0.240679 -0.045906 -0.002990 0.003863 -0.002990 6 H -0.028834 -0.002990 0.003156 0.000011 -0.000389 7 H -0.028834 -0.002990 -0.000389 0.000011 0.003156 8 H -0.028834 0.003863 0.000011 -0.000192 0.000011 9 C 0.240679 -0.045906 0.003863 -0.002990 -0.002990 10 H -0.028834 -0.002990 0.000011 -0.000389 0.003156 11 H -0.028834 -0.002990 0.000011 0.003156 -0.000389 12 H -0.028834 0.003863 -0.000192 0.000011 0.000011 13 N 6.780577 0.240679 -0.028834 -0.028834 -0.028834 14 C 0.240679 4.928679 0.390121 0.390121 0.390121 15 H -0.028834 0.390121 0.499867 -0.023037 -0.023037 16 H -0.028834 0.390121 -0.023037 0.499867 -0.023037 17 H -0.028834 0.390121 -0.023037 -0.023037 0.499867 Mulliken charges: 1 1 C -0.195650 2 H 0.181657 3 H 0.181657 4 H 0.181657 5 C -0.195650 6 H 0.181657 7 H 0.181657 8 H 0.181657 9 C -0.195650 10 H 0.181657 11 H 0.181657 12 H 0.181657 13 N -0.397279 14 C -0.195650 15 H 0.181657 16 H 0.181657 17 H 0.181657 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349320 5 C 0.349320 9 C 0.349320 13 N -0.397279 14 C 0.349320 APT charges: 1 1 C 0.190511 2 H 0.049960 3 H 0.049960 4 H 0.049960 5 C 0.190511 6 H 0.049960 7 H 0.049960 8 H 0.049960 9 C 0.190511 10 H 0.049960 11 H 0.049960 12 H 0.049960 13 N -0.361567 14 C 0.190511 15 H 0.049960 16 H 0.049960 17 H 0.049960 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340392 5 C 0.340392 9 C 0.340392 13 N -0.361567 14 C 0.340392 Electronic spatial extent (au): = 447.1073 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= -25.8373 YY= -25.8373 ZZ= -25.8373 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= -0.9871 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0824 YYYY= -181.0824 ZZZZ= -181.0824 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9790 XXZZ= -53.9790 YYZZ= -53.9790 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130938774013D+02 E-N=-9.116479469403D+02 KE= 2.120120246970D+02 Symmetry A KE= 8.621753610485D+01 Symmetry B1 KE= 4.193149619739D+01 Symmetry B2 KE= 4.193149619739D+01 Symmetry B3 KE= 4.193149619739D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648812 21.960531 2 (T2)--O -10.414354 15.884878 3 (T2)--O -10.414354 15.884878 4 (T2)--O -10.414354 15.884878 5 (A1)--O -10.414335 15.880947 6 (A1)--O -1.196486 1.779466 7 (T2)--O -0.925571 1.425104 8 (T2)--O -0.925571 1.425104 9 (T2)--O -0.925571 1.425104 10 (A1)--O -0.807474 1.477443 11 (T2)--O -0.698985 1.209829 12 (T2)--O -0.698985 1.209829 13 (T2)--O -0.698985 1.209829 14 (E)--O -0.622474 1.005191 15 (E)--O -0.622474 1.005191 16 (T1)--O -0.580340 1.123524 17 (T1)--O -0.580340 1.123524 18 (T1)--O -0.580340 1.123524 19 (T2)--O -0.579348 1.322414 20 (T2)--O -0.579348 1.322414 21 (T2)--O -0.579348 1.322414 22 (A1)--V -0.133042 1.097673 23 (A1)--V -0.068618 1.893830 24 (T2)--V -0.066616 1.237086 25 (T2)--V -0.066616 1.237086 26 (T2)--V -0.066616 1.237086 27 (T2)--V -0.026315 1.422577 28 (T2)--V -0.026315 1.422577 29 (T2)--V -0.026315 1.422577 30 (E)--V -0.011636 0.925511 31 (E)--V -0.011636 0.925511 32 (T2)--V -0.004256 1.250876 33 (T2)--V -0.004256 1.250876 34 (T2)--V -0.004256 1.250876 35 (T1)--V 0.038875 1.082435 36 (T1)--V 0.038875 1.082435 37 (T1)--V 0.038875 1.082435 38 (T2)--V 0.291602 1.860702 39 (T2)--V 0.291602 1.860702 40 (T2)--V 0.291602 1.860702 41 (E)--V 0.296753 1.612309 42 (E)--V 0.296753 1.612309 43 (A1)--V 0.371292 2.562487 44 (T2)--V 0.448427 1.799511 45 (T2)--V 0.448427 1.799511 46 (T2)--V 0.448427 1.799511 47 (T2)--V 0.548206 2.690512 48 (T2)--V 0.548206 2.690512 49 (T2)--V 0.548206 2.690512 50 (T1)--V 0.624809 2.184763 51 (T1)--V 0.624809 2.184763 52 (T1)--V 0.624809 2.184763 53 (T1)--V 0.678521 2.038792 54 (T1)--V 0.678521 2.038792 55 (T1)--V 0.678521 2.038792 56 (A1)--V 0.679651 2.464905 57 (A1)--V 0.729968 2.008818 58 (T2)--V 0.731154 2.542634 59 (T2)--V 0.731154 2.542634 60 (T2)--V 0.731154 2.542634 61 (E)--V 0.738231 2.409587 62 (E)--V 0.738231 2.409587 63 (T2)--V 0.779160 2.515080 64 (T2)--V 0.779160 2.515080 65 (T2)--V 0.779160 2.515080 66 (E)--V 1.035897 2.366905 67 (E)--V 1.035897 2.366905 68 (T2)--V 1.274963 2.475872 69 (T2)--V 1.274963 2.475872 70 (T2)--V 1.274963 2.475872 71 (T1)--V 1.302861 2.559941 72 (T1)--V 1.302861 2.559941 73 (T1)--V 1.302861 2.559941 74 (A1)--V 1.588159 3.270499 75 (T2)--V 1.618818 3.118067 76 (T2)--V 1.618818 3.118067 77 (T2)--V 1.618818 3.118067 78 (E)--V 1.638988 2.948490 79 (E)--V 1.638988 2.948490 80 (T2)--V 1.692710 3.372913 81 (T2)--V 1.692710 3.372913 82 (T2)--V 1.692710 3.372913 83 (T1)--V 1.822280 2.892475 84 (T1)--V 1.822280 2.892475 85 (T1)--V 1.822280 2.892475 86 (A2)--V 1.836613 2.834276 87 (T2)--V 1.868574 3.234793 88 (T2)--V 1.868574 3.234793 89 (T2)--V 1.868574 3.234793 90 (A1)--V 1.905974 3.698834 91 (T1)--V 1.913239 3.202619 92 (T1)--V 1.913239 3.202619 93 (T1)--V 1.913239 3.202619 94 (E)--V 1.923671 3.138814 95 (E)--V 1.923671 3.138814 96 (T2)--V 2.104956 3.465624 97 (T2)--V 2.104956 3.465624 98 (T2)--V 2.104956 3.465624 99 (T1)--V 2.218201 3.347319 100 (T1)--V 2.218201 3.347319 101 (T1)--V 2.218201 3.347319 102 (E)--V 2.407201 3.679691 103 (E)--V 2.407201 3.679691 104 (T2)--V 2.441431 3.628191 105 (T2)--V 2.441431 3.628191 106 (T2)--V 2.441431 3.628191 107 (A1)--V 2.472456 3.568805 108 (T2)--V 2.478451 3.768937 109 (T2)--V 2.478451 3.768937 110 (T2)--V 2.478451 3.768937 111 (T1)--V 2.664111 3.788489 112 (T1)--V 2.664111 3.788489 113 (T1)--V 2.664111 3.788489 114 (E)--V 2.712696 4.020675 115 (E)--V 2.712696 4.020675 116 (T2)--V 2.752812 4.201918 117 (T2)--V 2.752812 4.201918 118 (T2)--V 2.752812 4.201918 119 (A1)--V 2.959846 4.909535 120 (T2)--V 3.037609 4.951412 121 (T2)--V 3.037609 4.951412 122 (T2)--V 3.037609 4.951412 123 (T1)--V 3.205266 5.056680 124 (T1)--V 3.205266 5.056680 125 (T1)--V 3.205266 5.056680 126 (T2)--V 3.233267 5.099133 127 (T2)--V 3.233267 5.099133 128 (T2)--V 3.233267 5.099133 129 (E)--V 3.324567 5.147246 130 (E)--V 3.324567 5.147246 131 (A1)--V 3.963187 10.541547 132 (A1)--V 4.311312 10.095404 133 (T2)--V 4.331732 10.115449 134 (T2)--V 4.331732 10.115449 135 (T2)--V 4.331732 10.115449 Total kinetic energy from orbitals= 2.120120246970D+02 Exact polarizability: 47.614 0.000 47.614 0.000 0.000 47.614 Approx polarizability: 63.537 0.000 63.537 0.000 0.000 63.537 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29166 2 C 1 S Val( 2S) 1.11514 -0.47637 3 C 1 S Ryd( 3S) 0.00132 1.10831 4 C 1 S Ryd( 4S) 0.00001 4.13172 5 C 1 px Val( 2p) 1.11812 -0.28836 6 C 1 px Ryd( 3p) 0.00313 0.48240 7 C 1 py Val( 2p) 1.11812 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48240 9 C 1 pz Val( 2p) 1.11812 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48240 11 C 1 dxy Ryd( 3d) 0.00114 2.26508 12 C 1 dxz Ryd( 3d) 0.00114 2.26508 13 C 1 dyz Ryd( 3d) 0.00114 2.26508 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85426 15 C 1 dz2 Ryd( 3d) 0.00017 1.85426 16 H 2 S Val( 1S) 0.72992 -0.09191 17 H 2 S Ryd( 2S) 0.00050 0.47455 18 H 2 px Ryd( 2p) 0.00019 2.37462 19 H 2 py Ryd( 2p) 0.00012 2.35337 20 H 2 pz Ryd( 2p) 0.00019 2.37462 21 H 3 S Val( 1S) 0.72992 -0.09191 22 H 3 S Ryd( 2S) 0.00050 0.47455 23 H 3 px Ryd( 2p) 0.00012 2.35337 24 H 3 py Ryd( 2p) 0.00019 2.37462 25 H 3 pz Ryd( 2p) 0.00019 2.37462 26 H 4 S Val( 1S) 0.72992 -0.09191 27 H 4 S Ryd( 2S) 0.00050 0.47455 28 H 4 px Ryd( 2p) 0.00019 2.37462 29 H 4 py Ryd( 2p) 0.00019 2.37462 30 H 4 pz Ryd( 2p) 0.00012 2.35337 31 C 5 S Cor( 1S) 1.99947 -10.29166 32 C 5 S Val( 2S) 1.11514 -0.47637 33 C 5 S Ryd( 3S) 0.00132 1.10831 34 C 5 S Ryd( 4S) 0.00001 4.13172 35 C 5 px Val( 2p) 1.11812 -0.28836 36 C 5 px Ryd( 3p) 0.00313 0.48240 37 C 5 py Val( 2p) 1.11812 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48240 39 C 5 pz Val( 2p) 1.11812 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48240 41 C 5 dxy Ryd( 3d) 0.00114 2.26508 42 C 5 dxz Ryd( 3d) 0.00114 2.26508 43 C 5 dyz Ryd( 3d) 0.00114 2.26508 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85426 45 C 5 dz2 Ryd( 3d) 0.00017 1.85426 46 H 6 S Val( 1S) 0.72992 -0.09191 47 H 6 S Ryd( 2S) 0.00050 0.47455 48 H 6 px Ryd( 2p) 0.00012 2.35337 49 H 6 py Ryd( 2p) 0.00019 2.37462 50 H 6 pz Ryd( 2p) 0.00019 2.37462 51 H 7 S Val( 1S) 0.72992 -0.09191 52 H 7 S Ryd( 2S) 0.00050 0.47455 53 H 7 px Ryd( 2p) 0.00019 2.37462 54 H 7 py Ryd( 2p) 0.00019 2.37462 55 H 7 pz Ryd( 2p) 0.00012 2.35337 56 H 8 S Val( 1S) 0.72992 -0.09191 57 H 8 S Ryd( 2S) 0.00050 0.47455 58 H 8 px Ryd( 2p) 0.00019 2.37462 59 H 8 py Ryd( 2p) 0.00012 2.35337 60 H 8 pz Ryd( 2p) 0.00019 2.37462 61 C 9 S Cor( 1S) 1.99947 -10.29166 62 C 9 S Val( 2S) 1.11514 -0.47637 63 C 9 S Ryd( 3S) 0.00132 1.10831 64 C 9 S Ryd( 4S) 0.00001 4.13172 65 C 9 px Val( 2p) 1.11812 -0.28836 66 C 9 px Ryd( 3p) 0.00313 0.48240 67 C 9 py Val( 2p) 1.11812 -0.28836 68 C 9 py Ryd( 3p) 0.00313 0.48240 69 C 9 pz Val( 2p) 1.11812 -0.28836 70 C 9 pz Ryd( 3p) 0.00313 0.48240 71 C 9 dxy Ryd( 3d) 0.00114 2.26508 72 C 9 dxz Ryd( 3d) 0.00114 2.26508 73 C 9 dyz Ryd( 3d) 0.00114 2.26508 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85426 75 C 9 dz2 Ryd( 3d) 0.00017 1.85426 76 H 10 S Val( 1S) 0.72992 -0.09191 77 H 10 S Ryd( 2S) 0.00050 0.47455 78 H 10 px Ryd( 2p) 0.00019 2.37462 79 H 10 py Ryd( 2p) 0.00012 2.35337 80 H 10 pz Ryd( 2p) 0.00019 2.37462 81 H 11 S Val( 1S) 0.72992 -0.09191 82 H 11 S Ryd( 2S) 0.00050 0.47455 83 H 11 px Ryd( 2p) 0.00012 2.35337 84 H 11 py Ryd( 2p) 0.00019 2.37462 85 H 11 pz Ryd( 2p) 0.00019 2.37462 86 H 12 S Val( 1S) 0.72992 -0.09191 87 H 12 S Ryd( 2S) 0.00050 0.47455 88 H 12 px Ryd( 2p) 0.00019 2.37462 89 H 12 py Ryd( 2p) 0.00019 2.37462 90 H 12 pz Ryd( 2p) 0.00012 2.35337 91 N 13 S Cor( 1S) 1.99950 -14.47974 92 N 13 S Val( 2S) 1.25374 -0.81910 93 N 13 S Ryd( 3S) 0.00062 1.57256 94 N 13 S Ryd( 4S) 0.00000 3.84436 95 N 13 px Val( 2p) 1.34533 -0.49712 96 N 13 px Ryd( 3p) 0.00024 0.77512 97 N 13 py Val( 2p) 1.34533 -0.49712 98 N 13 py Ryd( 3p) 0.00024 0.77512 99 N 13 pz Val( 2p) 1.34533 -0.49712 100 N 13 pz Ryd( 3p) 0.00024 0.77512 101 N 13 dxy Ryd( 3d) 0.00106 2.14136 102 N 13 dxz Ryd( 3d) 0.00106 2.14136 103 N 13 dyz Ryd( 3d) 0.00106 2.14136 104 N 13 dx2y2 Ryd( 3d) 0.00070 1.71280 105 N 13 dz2 Ryd( 3d) 0.00070 1.71280 106 C 14 S Cor( 1S) 1.99947 -10.29166 107 C 14 S Val( 2S) 1.11514 -0.47637 108 C 14 S Ryd( 3S) 0.00132 1.10831 109 C 14 S Ryd( 4S) 0.00001 4.13172 110 C 14 px Val( 2p) 1.11812 -0.28836 111 C 14 px Ryd( 3p) 0.00313 0.48240 112 C 14 py Val( 2p) 1.11812 -0.28836 113 C 14 py Ryd( 3p) 0.00313 0.48240 114 C 14 pz Val( 2p) 1.11812 -0.28836 115 C 14 pz Ryd( 3p) 0.00313 0.48240 116 C 14 dxy Ryd( 3d) 0.00114 2.26508 117 C 14 dxz Ryd( 3d) 0.00114 2.26508 118 C 14 dyz Ryd( 3d) 0.00114 2.26508 119 C 14 dx2y2 Ryd( 3d) 0.00017 1.85426 120 C 14 dz2 Ryd( 3d) 0.00017 1.85426 121 H 15 S Val( 1S) 0.72992 -0.09191 122 H 15 S Ryd( 2S) 0.00050 0.47455 123 H 15 px Ryd( 2p) 0.00019 2.37462 124 H 15 py Ryd( 2p) 0.00019 2.37462 125 H 15 pz Ryd( 2p) 0.00012 2.35337 126 H 16 S Val( 1S) 0.72992 -0.09191 127 H 16 S Ryd( 2S) 0.00050 0.47455 128 H 16 px Ryd( 2p) 0.00019 2.37462 129 H 16 py Ryd( 2p) 0.00012 2.35337 130 H 16 pz Ryd( 2p) 0.00019 2.37462 131 H 17 S Val( 1S) 0.72992 -0.09191 132 H 17 S Ryd( 2S) 0.00050 0.47455 133 H 17 px Ryd( 2p) 0.00012 2.35337 134 H 17 py Ryd( 2p) 0.00019 2.37462 135 H 17 pz Ryd( 2p) 0.00019 2.37462 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48345 1.99947 4.46949 0.01449 6.48345 H 2 0.26908 0.00000 0.72992 0.00100 0.73092 H 3 0.26908 0.00000 0.72992 0.00100 0.73092 H 4 0.26908 0.00000 0.72992 0.00100 0.73092 C 5 -0.48345 1.99947 4.46949 0.01449 6.48345 H 6 0.26908 0.00000 0.72992 0.00100 0.73092 H 7 0.26908 0.00000 0.72992 0.00100 0.73092 H 8 0.26908 0.00000 0.72992 0.00100 0.73092 C 9 -0.48345 1.99947 4.46949 0.01449 6.48345 H 10 0.26908 0.00000 0.72992 0.00100 0.73092 H 11 0.26908 0.00000 0.72992 0.00100 0.73092 H 12 0.26908 0.00000 0.72992 0.00100 0.73092 N 13 -0.29514 1.99950 5.28974 0.00591 7.29514 C 14 -0.48345 1.99947 4.46949 0.01449 6.48345 H 15 0.26908 0.00000 0.72992 0.00100 0.73092 H 16 0.26908 0.00000 0.72992 0.00100 0.73092 H 17 0.26908 0.00000 0.72992 0.00100 0.73092 ======================================================================= * Total * 1.00000 9.99736 31.92672 0.07592 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92672 ( 99.7710% of 32) Natural Minimal Basis 41.92408 ( 99.8192% of 42) Natural Rydberg Basis 0.07592 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) N 13 [core]2S( 1.25)2p( 4.04) C 14 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 15 1S( 0.73) H 16 1S( 0.73) H 17 1S( 0.73) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82961 0.17039 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83226 ( 99.476% of 32) ================== ============================ Total Lewis 41.82961 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12718 ( 0.303% of 42) Rydberg non-Lewis 0.04321 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17039 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.5152 -0.0246 0.4844 0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 -0.0146 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -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 -0.4844 -0.0069 -0.5152 0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 0.0101 4. (1.98452) BD ( 1) C 1 - N 13 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 -0.5129 -0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 13 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 0.4999 -0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -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 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 -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 0.4844 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 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 0.0146 8. (1.98452) BD ( 1) C 5 - N 13 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 -0.5129 -0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 13 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 0.4999 -0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 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 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 -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 -0.5152 0.0246 0.4844 0.0069 0.4844 0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 -0.0146 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 0.0101 12. (1.98452) BD ( 1) C 9 - N 13 ( 33.65%) 0.5801* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 0.5129 0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 13 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 -0.4999 0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 13. (1.98452) BD ( 1) N 13 - C 14 ( 66.35%) 0.8146* N 13 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 -0.4999 0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 14 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 0.5129 0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 14. (1.99118) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 0.5152 -0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 -0.0101 15. (1.99118) BD ( 1) C 14 - H 16 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 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. (1.99118) BD ( 1) C 14 - H 17 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 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 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 0.0146 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99950) CR ( 1) N 13 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 0.0031 -0.1724 -0.1755 -0.1957 0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 -0.2009 -0.1031 0.0977 -0.0030 -0.1957 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 -0.0253 0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 0.0195 -0.4485 -0.0195 0.4485 0.0195 -0.4485 -0.0941 0.0941 -0.0941 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 2.22( 4.30%)d48.52( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0201 0.0294 33. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0201 -0.0294 0.0294 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 -0.0201 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 -0.0031 -0.1724 -0.1755 0.1957 -0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 -0.2009 0.1031 -0.0977 -0.0030 -0.1957 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 -0.0253 0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 -0.0195 0.4485 0.0195 -0.4485 0.0195 -0.4485 -0.0941 -0.0941 0.0941 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 2.22( 4.30%)d48.52( 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 0.0201 0.0294 0.0294 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 -0.0201 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0201 0.0294 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 -0.0031 -0.1724 0.1755 -0.1957 0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 -0.2009 0.1031 0.0977 0.0030 0.1957 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 0.0253 -0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 -0.0195 0.4485 -0.0195 0.4485 -0.0195 0.4485 0.0941 0.0941 0.0941 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 2.22( 4.30%)d48.52( 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 -0.0294 0.0201 -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 0.0201 -0.0294 -0.0294 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 0.0201 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00070) RY*( 1) N 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 89. (0.00070) RY*( 2) N 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 90. (0.00062) RY*( 3) N 13 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. (0.00058) RY*( 4) N 13 s( 0.00%)p 1.00( 5.68%)d16.60( 94.32%) 0.0000 0.0000 0.0000 0.0000 0.0200 0.2375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 92. (0.00058) RY*( 5) N 13 s( 0.00%)p 1.00( 5.68%)d16.60( 94.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0200 0.2375 0.9712 0.0000 0.0000 0.0000 0.0000 93. (0.00058) RY*( 6) N 13 s( 0.00%)p 1.00( 5.68%)d16.60( 94.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0200 0.2375 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 0.0000 94. (0.00022) RY*( 7) N 13 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 -0.2375 0.0000 0.0000 0.0000 0.0000 95. (0.00022) RY*( 8) N 13 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2375 0.0000 0.0000 96. (0.00022) RY*( 9) N 13 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 -0.2375 0.0000 0.0000 0.0000 97. (0.00000) RY*(10) N 13 s(100.00%) 98. (0.00304) RY*( 1) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 0.0031 -0.1724 0.1755 0.1957 -0.0030 99. (0.00304) RY*( 2) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 -0.2009 -0.1031 -0.0977 0.0030 0.1957 100. (0.00145) RY*( 3) C 14 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 0.0253 -0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 101. (0.00027) RY*( 4) C 14 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 0.0195 -0.4485 0.0195 -0.4485 -0.0195 0.4485 0.0941 -0.0941 -0.0941 0.0000 0.0000 102. (0.00001) RY*( 5) C 14 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 103. (0.00001) RY*( 6) C 14 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 104. (0.00001) RY*( 7) C 14 s( 1.93%)p 2.22( 4.30%)d48.52( 93.77%) 105. (0.00001) RY*( 8) C 14 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 106. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 107. (0.00000) RY*(10) C 14 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 108. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 0.0201 109. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 112. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0201 -0.0294 113. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 116. (0.00050) RY*( 1) H 17 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0201 0.0294 -0.0294 117. (0.00006) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.26%)p99.99( 99.74%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.5152 0.0246 -0.4844 -0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 0.0146 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 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 0.4844 0.0069 0.5152 -0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 -0.0101 123. (0.01804) BD*( 1) C 1 - N 13 ( 66.35%) 0.8146* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 -0.5129 -0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 13 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 0.4999 -0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 124. (0.00459) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 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 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 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 -0.4844 -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 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 -0.0146 127. (0.01804) BD*( 1) C 5 - N 13 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 -0.5129 -0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 13 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 0.4999 -0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -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 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 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 0.5152 -0.0246 -0.4844 -0.0069 -0.4844 -0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 0.0146 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 13 ( 66.35%) 0.8146* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 0.5129 0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 13 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 -0.4999 0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 132. (0.01804) BD*( 1) N 13 - C 14 ( 33.65%) 0.5801* N 13 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 -0.0103 0.0103 0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 14 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 -0.0234 0.0234 0.0234 0.0000 0.0000 133. (0.00459) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 0.0101 134. (0.00459) BD*( 1) C 14 - H 16 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -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. (0.00459) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -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 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 -0.0146 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 9 - N 13 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /132. BD*( 1) N 13 - C 14 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 13 2.62 0.77 0.040 4. BD ( 1) C 1 - N 13 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 13 / 66. RY*( 1) C 9 0.94 1.60 0.035 4. BD ( 1) C 1 - N 13 / 98. RY*( 1) C 14 0.98 1.60 0.035 4. BD ( 1) C 1 - N 13 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 13 /127. BD*( 1) C 5 - N 13 0.66 0.97 0.023 4. BD ( 1) C 1 - N 13 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 4. BD ( 1) C 1 - N 13 /131. BD*( 1) C 9 - N 13 0.66 0.97 0.023 4. BD ( 1) C 1 - N 13 /132. BD*( 1) N 13 - C 14 0.66 0.97 0.023 4. BD ( 1) C 1 - N 13 /135. BD*( 1) C 14 - H 17 1.08 1.18 0.032 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - N 13 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 13 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /132. BD*( 1) N 13 - C 14 2.62 0.77 0.040 8. BD ( 1) C 5 - N 13 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 13 / 66. RY*( 1) C 9 0.98 1.60 0.035 8. BD ( 1) C 5 - N 13 / 98. RY*( 1) C 14 0.94 1.60 0.035 8. BD ( 1) C 5 - N 13 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 8. BD ( 1) C 5 - N 13 /123. BD*( 1) C 1 - N 13 0.66 0.97 0.023 8. BD ( 1) C 5 - N 13 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 8. BD ( 1) C 5 - N 13 /131. BD*( 1) C 9 - N 13 0.66 0.97 0.023 8. BD ( 1) C 5 - N 13 /132. BD*( 1) N 13 - C 14 0.66 0.97 0.023 8. BD ( 1) C 5 - N 13 /134. BD*( 1) C 14 - H 16 1.08 1.18 0.032 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 13 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 13 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /132. BD*( 1) N 13 - C 14 2.62 0.77 0.040 12. BD ( 1) C 9 - N 13 / 22. RY*( 1) C 1 0.94 1.60 0.035 12. BD ( 1) C 9 - N 13 / 44. RY*( 1) C 5 0.98 1.60 0.035 12. BD ( 1) C 9 - N 13 / 99. RY*( 2) C 14 1.28 1.60 0.040 12. BD ( 1) C 9 - N 13 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 12. BD ( 1) C 9 - N 13 /123. BD*( 1) C 1 - N 13 0.66 0.97 0.023 12. BD ( 1) C 9 - N 13 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 12. BD ( 1) C 9 - N 13 /127. BD*( 1) C 5 - N 13 0.66 0.97 0.023 12. BD ( 1) C 9 - N 13 /132. BD*( 1) N 13 - C 14 0.66 0.97 0.023 12. BD ( 1) C 9 - N 13 /133. BD*( 1) C 14 - H 15 1.08 1.18 0.032 13. BD ( 1) N 13 - C 14 / 22. RY*( 1) C 1 0.98 1.60 0.035 13. BD ( 1) N 13 - C 14 / 44. RY*( 1) C 5 0.94 1.60 0.035 13. BD ( 1) N 13 - C 14 / 67. RY*( 2) C 9 1.28 1.60 0.040 13. BD ( 1) N 13 - C 14 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 13. BD ( 1) N 13 - C 14 /123. BD*( 1) C 1 - N 13 0.66 0.97 0.023 13. BD ( 1) N 13 - C 14 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 13. BD ( 1) N 13 - C 14 /127. BD*( 1) C 5 - N 13 0.66 0.97 0.023 13. BD ( 1) N 13 - C 14 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 13. BD ( 1) N 13 - C 14 /131. BD*( 1) C 9 - N 13 0.66 0.97 0.023 14. BD ( 1) C 14 - H 15 /131. BD*( 1) C 9 - N 13 2.62 0.77 0.040 15. BD ( 1) C 14 - H 16 /127. BD*( 1) C 5 - N 13 2.62 0.77 0.040 16. BD ( 1) C 14 - H 17 /123. BD*( 1) C 1 - N 13 2.62 0.77 0.040 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) N 13 / 24. RY*( 3) C 1 0.77 15.39 0.097 20. CR ( 1) N 13 / 46. RY*( 3) C 5 0.77 15.39 0.097 20. CR ( 1) N 13 / 68. RY*( 3) C 9 0.77 15.39 0.097 20. CR ( 1) N 13 /100. RY*( 3) C 14 0.77 15.39 0.097 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.53 10.76 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.53 10.76 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71141 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 132(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 127(v) 4. BD ( 1) C 1 - N 13 1.98452 -0.90692 45(v),125(v),128(v),135(v) 98(v),66(v),127(g),131(g) 132(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71141 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71141 132(v) 8. BD ( 1) C 5 - N 13 1.98452 -0.90692 23(v),122(v),129(v),134(v) 66(v),98(v),123(g),131(g) 132(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71141 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71141 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71141 132(v) 12. BD ( 1) C 9 - N 13 1.98452 -0.90692 99(v),120(v),124(v),133(v) 44(v),22(v),123(g),127(g) 132(g) 13. BD ( 1) N 13 - C 14 1.98452 -0.90692 67(v),121(v),126(v),130(v) 22(v),44(v),123(g),127(g) 131(g) 14. BD ( 1) C 14 - H 15 1.99118 -0.71141 131(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71141 127(v) 16. BD ( 1) C 14 - H 17 1.99118 -0.71141 123(v) 17. CR ( 1) C 1 1.99946 -10.29151 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29151 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29151 76(v),80(v),84(v) 20. CR ( 1) N 13 1.99950 -14.47987 24(v),46(v),68(v),100(v) 21. CR ( 1) C 14 1.99946 -10.29151 108(v),112(v),116(v) 22. RY*( 1) C 1 0.00304 0.69106 23. RY*( 2) C 1 0.00304 0.69106 24. RY*( 3) C 1 0.00145 0.91435 25. RY*( 4) C 1 0.00027 0.83226 26. RY*( 5) C 1 0.00001 2.16128 27. RY*( 6) C 1 0.00001 2.16118 28. RY*( 7) C 1 0.00001 2.15990 29. RY*( 8) C 1 0.00001 1.83153 30. RY*( 9) C 1 0.00001 1.83152 31. RY*( 10) C 1 0.00000 3.88488 32. RY*( 1) H 2 0.00050 0.46983 33. RY*( 2) H 2 0.00006 2.17032 34. RY*( 3) H 2 0.00005 2.15983 35. RY*( 4) H 2 0.00000 2.77214 36. RY*( 1) H 3 0.00050 0.46983 37. RY*( 2) H 3 0.00006 2.17032 38. RY*( 3) H 3 0.00005 2.15983 39. RY*( 4) H 3 0.00000 2.77214 40. RY*( 1) H 4 0.00050 0.46983 41. RY*( 2) H 4 0.00006 2.17032 42. RY*( 3) H 4 0.00005 2.15983 43. RY*( 4) H 4 0.00000 2.77214 44. RY*( 1) C 5 0.00304 0.69106 45. RY*( 2) C 5 0.00304 0.69106 46. RY*( 3) C 5 0.00145 0.91435 47. RY*( 4) C 5 0.00027 0.83226 48. RY*( 5) C 5 0.00001 2.16128 49. RY*( 6) C 5 0.00001 2.16118 50. RY*( 7) C 5 0.00001 2.15990 51. RY*( 8) C 5 0.00001 1.83153 52. RY*( 9) C 5 0.00001 1.83152 53. RY*( 10) C 5 0.00000 3.88488 54. RY*( 1) H 6 0.00050 0.46983 55. RY*( 2) H 6 0.00006 2.17032 56. RY*( 3) H 6 0.00005 2.15983 57. RY*( 4) H 6 0.00000 2.77214 58. RY*( 1) H 7 0.00050 0.46983 59. RY*( 2) H 7 0.00006 2.17032 60. RY*( 3) H 7 0.00005 2.15983 61. RY*( 4) H 7 0.00000 2.77214 62. RY*( 1) H 8 0.00050 0.46983 63. RY*( 2) H 8 0.00006 2.17032 64. RY*( 3) H 8 0.00005 2.15983 65. RY*( 4) H 8 0.00000 2.77214 66. RY*( 1) C 9 0.00304 0.69106 67. RY*( 2) C 9 0.00304 0.69106 68. RY*( 3) C 9 0.00145 0.91435 69. RY*( 4) C 9 0.00027 0.83226 70. RY*( 5) C 9 0.00001 2.16128 71. RY*( 6) C 9 0.00001 2.16118 72. RY*( 7) C 9 0.00001 2.15990 73. RY*( 8) C 9 0.00001 1.83153 74. RY*( 9) C 9 0.00001 1.83152 75. RY*( 10) C 9 0.00000 3.88488 76. RY*( 1) H 10 0.00050 0.46983 77. RY*( 2) H 10 0.00006 2.17032 78. RY*( 3) H 10 0.00005 2.15983 79. RY*( 4) H 10 0.00000 2.77214 80. RY*( 1) H 11 0.00050 0.46983 81. RY*( 2) H 11 0.00006 2.17032 82. RY*( 3) H 11 0.00005 2.15983 83. RY*( 4) H 11 0.00000 2.77214 84. RY*( 1) H 12 0.00050 0.46983 85. RY*( 2) H 12 0.00006 2.17032 86. RY*( 3) H 12 0.00005 2.15983 87. RY*( 4) H 12 0.00000 2.77214 88. RY*( 1) N 13 0.00070 1.71280 89. RY*( 2) N 13 0.00070 1.71280 90. RY*( 3) N 13 0.00062 1.57226 91. RY*( 4) N 13 0.00058 2.12492 92. RY*( 5) N 13 0.00058 2.12492 93. RY*( 6) N 13 0.00058 2.12492 94. RY*( 7) N 13 0.00022 0.78930 95. RY*( 8) N 13 0.00022 0.78930 96. RY*( 9) N 13 0.00022 0.78930 97. RY*( 10) N 13 0.00000 3.84437 98. RY*( 1) C 14 0.00304 0.69106 99. RY*( 2) C 14 0.00304 0.69106 100. RY*( 3) C 14 0.00145 0.91435 101. RY*( 4) C 14 0.00027 0.83226 102. RY*( 5) C 14 0.00001 2.16128 103. RY*( 6) C 14 0.00001 2.16118 104. RY*( 7) C 14 0.00001 2.15990 105. RY*( 8) C 14 0.00001 1.83153 106. RY*( 9) C 14 0.00001 1.83152 107. RY*( 10) C 14 0.00000 3.88488 108. RY*( 1) H 15 0.00050 0.46983 109. RY*( 2) H 15 0.00006 2.17032 110. RY*( 3) H 15 0.00005 2.15983 111. RY*( 4) H 15 0.00000 2.77214 112. RY*( 1) H 16 0.00050 0.46983 113. RY*( 2) H 16 0.00006 2.17032 114. RY*( 3) H 16 0.00005 2.15983 115. RY*( 4) H 16 0.00000 2.77214 116. RY*( 1) H 17 0.00050 0.46983 117. RY*( 2) H 17 0.00006 2.17032 118. RY*( 3) H 17 0.00005 2.15983 119. RY*( 4) H 17 0.00000 2.77214 120. BD*( 1) C 1 - H 2 0.00459 0.27784 121. BD*( 1) C 1 - H 3 0.00459 0.27784 122. BD*( 1) C 1 - H 4 0.00459 0.27784 123. BD*( 1) C 1 - N 13 0.01804 0.06158 124. BD*( 1) C 5 - H 6 0.00459 0.27784 125. BD*( 1) C 5 - H 7 0.00459 0.27784 126. BD*( 1) C 5 - H 8 0.00459 0.27784 127. BD*( 1) C 5 - N 13 0.01804 0.06158 128. BD*( 1) C 9 - H 10 0.00459 0.27784 129. BD*( 1) C 9 - H 11 0.00459 0.27784 130. BD*( 1) C 9 - H 12 0.00459 0.27784 131. BD*( 1) C 9 - N 13 0.01804 0.06158 132. BD*( 1) N 13 - C 14 0.01804 0.06158 133. BD*( 1) C 14 - H 15 0.00459 0.27784 134. BD*( 1) C 14 - H 16 0.00459 0.27784 135. BD*( 1) C 14 - H 17 0.00459 0.27784 ------------------------------- Total Lewis 41.82961 ( 99.5943%) Valence non-Lewis 0.12718 ( 0.3028%) Rydberg non-Lewis 0.04321 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0008 0.0009 0.0010 34.4140 34.4140 34.4140 Low frequencies --- 216.5368 315.9455 315.9455 Diagonal vibrational polarizability: 1.3863159 1.3863159 1.3863159 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 -- 216.5368 315.8718 315.8718 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0278 0.0607 0.0607 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 -0.02 -0.02 2 1 0.20 0.00 -0.20 -0.22 -0.03 0.21 0.17 -0.03 -0.18 3 1 0.00 0.20 0.20 -0.03 -0.22 -0.21 0.01 0.14 0.13 4 1 -0.20 -0.20 0.00 0.18 0.18 0.00 -0.17 -0.17 -0.03 5 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 -0.02 0.02 6 1 0.00 -0.20 0.20 0.03 0.21 -0.21 0.01 0.14 -0.14 7 1 0.20 0.20 0.00 -0.18 -0.18 0.00 -0.17 -0.17 0.03 8 1 -0.20 0.00 -0.20 0.21 0.03 0.21 0.17 -0.03 0.18 9 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.02 -0.01 10 1 -0.20 0.00 0.20 -0.22 0.03 0.21 0.24 0.03 -0.25 11 1 0.00 0.20 -0.20 -0.03 0.22 -0.21 -0.01 -0.22 0.22 12 1 0.20 -0.20 0.00 0.18 -0.18 0.00 -0.25 0.25 -0.02 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.02 0.01 15 1 -0.20 0.20 0.00 -0.18 0.18 0.00 -0.25 0.25 0.02 16 1 0.20 0.00 0.20 0.21 -0.03 0.21 0.24 0.03 0.25 17 1 0.00 -0.20 -0.20 0.03 -0.21 -0.21 -0.01 -0.22 -0.22 4 5 6 T1 E E Frequencies -- 315.8718 363.4129 363.4129 Red. masses -- 1.0333 2.3577 2.3577 Frc consts -- 0.0607 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 0.00 -0.01 -0.13 -0.01 0.12 0.07 0.14 0.08 2 1 -0.22 0.01 0.22 -0.17 -0.01 0.17 -0.01 0.30 0.00 3 1 0.03 -0.24 -0.25 -0.26 0.08 0.07 0.14 0.15 0.15 4 1 0.25 0.25 -0.02 -0.09 -0.10 0.25 0.15 0.14 0.16 5 6 0.02 0.00 0.01 0.13 0.01 0.12 -0.07 -0.14 0.08 6 1 0.03 -0.24 0.25 0.26 -0.08 0.07 -0.14 -0.15 0.15 7 1 0.25 0.25 0.02 0.09 0.10 0.25 -0.15 -0.14 0.16 8 1 -0.22 0.01 -0.22 0.17 0.01 0.17 0.01 -0.30 0.00 9 6 -0.02 0.00 0.02 0.13 -0.01 -0.12 -0.07 0.14 -0.08 10 1 0.14 -0.01 -0.14 0.17 -0.01 -0.17 0.01 0.30 0.00 11 1 -0.03 -0.17 0.18 0.26 0.08 -0.07 -0.14 0.15 -0.15 12 1 -0.17 0.17 0.03 0.09 -0.10 -0.25 -0.15 0.14 -0.16 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.00 -0.02 -0.13 0.01 -0.12 0.07 -0.14 -0.08 15 1 -0.17 0.17 -0.03 -0.09 0.10 -0.25 0.15 -0.14 -0.16 16 1 0.14 -0.01 0.14 -0.17 0.01 -0.17 -0.01 -0.30 0.00 17 1 -0.03 -0.17 -0.18 -0.26 -0.08 -0.07 0.14 -0.15 -0.15 7 8 9 T2 T2 T2 Frequencies -- 457.6785 457.6785 457.6785 Red. masses -- 2.3730 2.3730 2.3730 Frc consts -- 0.2929 0.2929 0.2929 IR Inten -- 0.2621 0.2621 0.2621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.15 -0.06 -0.09 -0.02 -0.13 0.11 0.01 -0.07 2 1 -0.14 0.28 -0.12 0.03 -0.22 -0.04 0.16 0.06 -0.17 3 1 0.00 0.16 0.01 -0.13 -0.06 -0.21 0.34 -0.13 0.02 4 1 0.01 0.15 0.03 -0.20 0.00 -0.26 0.07 0.15 -0.24 5 6 0.09 -0.01 0.09 -0.12 0.02 0.12 -0.03 0.16 0.04 6 1 0.29 -0.15 0.03 -0.19 0.01 0.20 0.08 0.15 -0.06 7 1 0.02 0.14 0.30 -0.20 0.01 0.19 0.06 0.16 -0.05 8 1 0.17 -0.02 0.16 -0.04 -0.15 0.03 -0.12 0.32 0.13 9 6 -0.07 -0.16 -0.06 0.13 -0.02 0.09 0.06 0.00 -0.12 10 1 -0.14 -0.29 -0.12 0.05 -0.21 -0.03 0.16 0.04 -0.17 11 1 0.01 -0.16 0.02 0.26 0.01 0.20 0.25 0.14 -0.07 12 1 0.02 -0.15 0.03 0.21 -0.06 0.13 -0.02 -0.14 -0.33 13 7 -0.10 0.00 -0.11 -0.02 0.14 0.02 -0.11 -0.03 0.10 14 6 0.10 0.01 0.09 0.09 -0.05 -0.09 -0.08 -0.15 0.09 15 1 0.03 -0.14 0.29 0.21 -0.06 -0.20 -0.03 -0.15 0.04 16 1 0.18 0.01 0.16 -0.02 -0.28 0.02 -0.12 -0.22 0.14 17 1 0.30 0.15 0.02 0.19 -0.06 -0.21 -0.01 -0.14 0.03 10 11 12 A1 T2 T2 Frequencies -- 735.9707 943.2433 943.2433 Red. masses -- 4.0382 2.6871 2.6871 Frc consts -- 1.2887 1.4086 1.4086 IR Inten -- 0.0000 21.4176 21.4176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.15 -0.15 0.08 0.01 0.04 -0.12 0.14 -0.14 2 1 -0.15 0.13 -0.15 0.17 -0.28 0.24 -0.07 0.00 -0.04 3 1 -0.13 0.15 -0.15 -0.22 0.09 -0.19 -0.14 0.14 -0.16 4 1 -0.15 0.15 -0.13 -0.08 -0.09 -0.01 -0.10 0.06 -0.04 5 6 0.15 -0.15 -0.15 0.06 0.02 -0.04 -0.02 0.04 0.10 6 1 0.13 -0.15 -0.15 -0.21 0.08 0.19 -0.23 0.23 0.12 7 1 0.15 -0.15 -0.13 -0.11 -0.06 0.05 0.12 -0.17 -0.24 8 1 0.15 -0.13 -0.15 0.19 -0.29 -0.24 -0.16 0.09 0.00 9 6 0.15 0.15 0.15 -0.10 -0.08 -0.13 -0.04 -0.11 -0.06 10 1 0.15 0.13 0.15 -0.22 -0.21 -0.15 0.11 0.22 0.14 11 1 0.13 0.15 0.15 -0.07 -0.15 -0.03 -0.21 -0.12 -0.23 12 1 0.15 0.15 0.13 0.08 0.03 0.14 -0.17 -0.03 -0.11 13 7 0.00 0.00 0.00 0.12 0.20 -0.02 0.18 -0.09 0.12 14 6 -0.15 -0.15 0.15 -0.11 -0.09 0.14 0.06 -0.01 0.02 15 1 -0.15 -0.15 0.13 0.04 0.00 -0.10 0.05 0.19 -0.17 16 1 -0.15 -0.13 0.15 -0.21 -0.20 0.16 0.02 0.14 -0.18 17 1 -0.13 -0.15 0.15 -0.06 -0.13 0.04 -0.29 -0.21 0.19 13 14 15 T2 T1 T1 Frequencies -- 943.2433 1080.2420 1080.2420 Red. masses -- 2.6871 1.1939 1.1939 Frc consts -- 1.4086 0.8209 0.8209 IR Inten -- 21.4176 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.04 0.00 0.05 0.05 -0.05 -0.05 0.00 2 1 -0.16 0.12 0.00 0.22 -0.23 0.11 -0.11 0.23 -0.22 3 1 -0.16 0.18 -0.04 0.00 -0.11 -0.11 0.23 -0.11 0.22 4 1 0.21 -0.22 0.30 -0.22 0.11 -0.23 0.11 0.11 0.00 5 6 -0.13 0.14 0.10 0.00 0.05 -0.05 0.05 0.05 0.00 6 1 -0.01 0.02 0.09 0.00 -0.11 0.11 -0.23 0.11 0.22 7 1 -0.18 0.17 0.18 -0.22 0.11 0.23 -0.11 -0.11 0.00 8 1 0.00 -0.03 0.06 0.22 -0.23 -0.11 0.11 -0.23 -0.22 9 6 0.10 0.06 0.02 0.00 -0.05 0.05 -0.05 0.05 0.00 10 1 -0.02 0.04 0.13 0.22 0.23 0.11 -0.11 -0.23 -0.22 11 1 -0.21 -0.16 -0.09 0.00 0.11 -0.11 0.23 0.11 0.22 12 1 0.16 0.24 0.25 -0.22 -0.11 -0.23 0.11 -0.11 0.00 13 7 0.09 -0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 -0.12 0.04 0.00 -0.05 -0.05 0.05 -0.05 0.00 15 1 -0.24 -0.15 0.23 -0.22 -0.11 0.23 -0.11 0.11 0.00 16 1 0.13 0.19 -0.07 0.22 0.23 -0.11 0.11 0.23 -0.22 17 1 -0.06 0.00 0.15 0.00 0.11 0.11 -0.23 -0.11 0.22 16 17 18 T1 E E Frequencies -- 1080.2420 1187.7073 1187.7073 Red. masses -- 1.1939 1.3020 1.3020 Frc consts -- 0.8209 1.0821 1.0821 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.05 0.03 0.07 0.04 -0.06 -0.01 0.05 2 1 -0.11 0.00 0.11 0.21 -0.25 0.18 0.09 0.03 -0.13 3 1 -0.23 0.22 -0.11 -0.10 -0.02 -0.18 0.23 -0.22 0.13 4 1 0.11 -0.22 0.23 -0.21 0.03 -0.15 -0.09 0.22 -0.20 5 6 0.05 0.00 0.05 -0.03 -0.07 0.04 0.06 0.01 0.05 6 1 -0.23 0.22 0.11 0.10 0.02 -0.18 -0.23 0.22 0.13 7 1 0.11 -0.22 -0.23 0.21 -0.03 -0.15 0.09 -0.22 -0.20 8 1 -0.11 0.00 -0.11 -0.21 0.25 0.18 -0.09 -0.03 -0.13 9 6 -0.05 0.00 0.05 -0.03 0.07 -0.04 0.06 -0.01 -0.05 10 1 0.11 0.00 -0.11 -0.21 -0.25 -0.18 -0.09 0.03 0.13 11 1 0.23 0.22 0.11 0.10 -0.02 0.18 -0.23 -0.22 -0.13 12 1 -0.11 -0.22 -0.23 0.21 0.03 0.15 0.09 0.22 0.20 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.05 0.00 -0.05 0.03 -0.07 -0.04 -0.06 0.01 -0.05 15 1 -0.11 -0.22 0.23 -0.21 -0.03 0.15 -0.09 -0.22 0.20 16 1 0.11 0.00 0.11 0.21 0.25 -0.18 0.09 -0.03 0.13 17 1 0.23 0.22 -0.11 -0.10 0.02 0.18 0.23 0.22 -0.13 19 20 21 T2 T2 T2 Frequencies -- 1305.7027 1305.7027 1305.7027 Red. masses -- 2.0712 2.0712 2.0712 Frc consts -- 2.0805 2.0805 2.0805 IR Inten -- 1.0685 1.0685 1.0685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.09 -0.04 -0.09 -0.01 0.07 -0.01 0.04 2 1 0.25 -0.07 -0.13 -0.14 0.23 -0.24 0.02 -0.02 0.09 3 1 0.16 -0.29 -0.01 0.14 0.00 0.27 -0.13 0.04 -0.12 4 1 -0.16 0.25 -0.23 0.23 0.14 0.03 -0.09 -0.06 -0.06 5 6 -0.04 0.00 0.07 -0.04 -0.09 0.01 0.08 -0.02 0.07 6 1 0.05 0.08 -0.10 0.13 0.01 -0.27 -0.20 0.28 0.04 7 1 0.14 -0.05 -0.14 0.23 0.13 -0.04 0.10 -0.25 -0.19 8 1 -0.12 0.04 0.02 -0.15 0.24 0.24 -0.22 0.05 -0.16 9 6 -0.06 0.02 0.08 -0.02 -0.09 0.02 0.07 -0.04 0.05 10 1 0.18 -0.03 -0.20 0.19 0.19 0.09 0.12 0.15 0.19 11 1 0.18 0.26 0.08 0.02 0.13 -0.15 -0.16 0.00 -0.24 12 1 -0.07 -0.27 -0.21 -0.19 -0.02 -0.08 -0.21 0.10 -0.09 13 7 0.11 -0.04 -0.19 0.08 0.21 0.00 -0.18 0.06 -0.12 14 6 -0.04 0.04 0.08 -0.02 -0.09 -0.01 0.09 -0.03 0.06 15 1 0.23 0.02 -0.17 -0.18 -0.01 0.08 -0.02 0.29 -0.16 16 1 -0.19 -0.13 0.09 0.18 0.19 -0.09 -0.13 0.08 -0.26 17 1 0.08 -0.11 -0.19 0.02 0.12 0.15 -0.23 -0.24 0.16 22 23 24 T2 T2 T2 Frequencies -- 1455.8298 1455.8298 1455.8298 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4265 1.4265 1.4265 IR Inten -- 5.9132 5.9132 5.9132 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.04 0.01 -0.02 0.02 -0.03 0.02 -0.03 2 1 -0.17 0.34 -0.16 -0.04 0.13 -0.08 0.09 -0.19 0.08 3 1 -0.34 0.17 -0.15 -0.12 0.04 -0.06 0.21 -0.09 0.11 4 1 -0.15 0.16 -0.33 -0.06 0.08 -0.14 0.11 -0.08 0.20 5 6 -0.01 0.01 0.00 0.04 -0.05 -0.04 -0.03 0.02 0.02 6 1 0.09 -0.06 -0.03 -0.35 0.17 0.16 0.19 -0.08 -0.11 7 1 0.03 -0.02 -0.06 -0.16 0.18 0.36 0.11 -0.08 -0.19 8 1 0.06 -0.08 -0.02 -0.17 0.36 0.18 0.08 -0.18 -0.08 9 6 0.04 0.04 0.03 0.00 0.01 0.01 0.03 0.03 0.04 10 1 -0.16 -0.32 -0.15 -0.01 -0.05 -0.04 -0.12 -0.26 -0.12 11 1 -0.31 -0.16 -0.13 -0.04 -0.01 -0.02 -0.27 -0.12 -0.14 12 1 -0.13 -0.15 -0.30 -0.02 -0.04 -0.06 -0.14 -0.12 -0.28 13 7 0.02 0.00 0.04 0.04 -0.01 -0.02 0.01 0.04 0.00 14 6 -0.02 -0.01 0.01 0.03 0.04 -0.03 0.04 0.03 -0.04 15 1 0.05 0.03 -0.10 -0.12 -0.15 0.28 -0.15 -0.13 0.29 16 1 0.07 0.11 -0.03 -0.14 -0.29 0.15 -0.12 -0.27 0.13 17 1 0.12 0.07 -0.05 -0.27 -0.14 0.12 -0.28 -0.12 0.15 25 26 27 T1 T1 T1 Frequencies -- 1489.7940 1489.7940 1489.7940 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3647 1.3647 1.3647 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 -0.02 0.00 0.02 0.02 0.02 0.00 2 1 -0.07 -0.14 0.19 0.25 0.00 -0.25 -0.19 0.14 0.07 3 1 0.00 0.25 0.26 -0.14 -0.07 -0.19 0.14 -0.19 -0.07 4 1 0.07 0.19 -0.14 0.19 0.07 0.14 -0.25 -0.25 0.00 5 6 0.00 -0.02 0.02 -0.02 0.00 -0.02 -0.02 -0.02 0.00 6 1 0.00 0.25 -0.25 -0.14 -0.07 0.19 -0.14 0.19 -0.07 7 1 0.07 0.19 0.14 0.19 0.07 -0.14 0.25 0.25 0.00 8 1 -0.07 -0.14 -0.19 0.25 0.00 0.25 0.19 -0.14 0.07 9 6 0.00 0.02 -0.02 0.02 0.00 -0.02 0.02 -0.02 0.00 10 1 -0.07 0.14 0.19 -0.25 0.00 0.25 -0.19 -0.14 0.07 11 1 0.00 -0.25 0.25 0.14 -0.07 0.19 0.14 0.19 -0.07 12 1 0.07 -0.19 -0.14 -0.19 0.07 -0.14 -0.25 0.25 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.02 0.02 0.02 0.00 0.02 -0.02 0.02 0.00 15 1 0.07 -0.19 0.14 -0.19 0.07 0.14 0.25 -0.25 0.00 16 1 -0.07 0.14 -0.19 -0.25 0.00 -0.26 0.19 0.14 0.07 17 1 0.00 -0.25 -0.25 0.14 -0.07 -0.19 -0.14 -0.19 -0.07 28 29 30 E E A1 Frequencies -- 1504.1347 1504.1347 1509.3522 Red. masses -- 1.0342 1.0342 1.1746 Frc consts -- 1.3786 1.3786 1.5766 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.01 -0.02 -0.01 0.04 -0.04 0.04 2 1 -0.23 -0.03 0.26 0.12 -0.17 0.03 -0.11 0.24 -0.11 3 1 0.13 0.10 0.22 -0.11 0.24 0.15 -0.24 0.11 -0.11 4 1 -0.16 -0.02 -0.16 0.21 0.26 -0.06 -0.11 0.11 -0.24 5 6 -0.02 0.00 -0.02 0.01 0.02 -0.01 -0.04 0.04 0.04 6 1 -0.13 -0.10 0.22 0.11 -0.24 0.15 0.24 -0.11 -0.11 7 1 0.16 0.02 -0.16 -0.21 -0.26 -0.06 0.11 -0.11 -0.24 8 1 0.23 0.03 0.26 -0.12 0.17 0.03 0.11 -0.24 -0.11 9 6 -0.02 0.00 0.02 0.01 -0.02 0.01 -0.04 -0.04 -0.04 10 1 0.23 -0.03 -0.26 -0.12 -0.17 -0.03 0.11 0.24 0.11 11 1 -0.13 0.10 -0.22 0.11 0.24 -0.15 0.24 0.11 0.11 12 1 0.16 -0.02 0.16 -0.21 0.26 0.06 0.11 0.11 0.24 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.00 0.02 -0.01 0.02 0.01 0.04 0.04 -0.04 15 1 -0.16 0.02 0.16 0.21 -0.26 0.06 -0.11 -0.11 0.24 16 1 -0.23 0.03 -0.26 0.12 0.17 -0.03 -0.11 -0.24 0.11 17 1 0.13 -0.10 -0.22 -0.11 -0.24 -0.15 -0.24 -0.11 0.11 31 32 33 T2 T2 T2 Frequencies -- 1534.6175 1534.6175 1534.6175 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4678 1.4678 1.4678 IR Inten -- 53.1893 53.1893 53.1893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.02 -0.01 0.00 0.01 0.01 -0.01 2 1 0.16 0.14 -0.30 0.21 -0.13 -0.09 -0.17 0.12 0.05 3 1 -0.08 -0.24 -0.31 -0.17 0.16 -0.01 0.13 -0.13 -0.02 4 1 0.06 -0.15 0.23 0.24 0.21 0.03 -0.20 -0.17 -0.02 5 6 0.01 0.00 0.00 -0.01 -0.02 0.01 0.02 0.01 0.01 6 1 0.07 0.02 -0.09 -0.08 0.31 -0.24 0.20 -0.01 -0.18 7 1 -0.07 -0.02 0.06 0.15 0.29 0.15 -0.26 -0.11 0.16 8 1 -0.09 -0.01 -0.10 0.05 -0.22 -0.16 -0.30 0.05 -0.25 9 6 -0.02 0.00 0.01 0.00 -0.01 0.02 0.01 -0.01 0.00 10 1 0.25 0.05 -0.21 0.06 -0.18 -0.23 -0.17 -0.13 0.05 11 1 -0.18 -0.04 -0.14 -0.01 0.27 -0.28 0.14 0.15 -0.02 12 1 0.23 -0.12 0.12 -0.04 0.22 0.19 -0.21 0.19 -0.01 13 7 -0.02 0.03 0.04 -0.01 -0.04 0.02 0.05 0.00 0.02 14 6 0.00 0.02 0.01 0.01 0.00 -0.01 0.02 -0.01 0.01 15 1 0.10 -0.25 0.17 -0.12 0.14 -0.01 -0.27 0.12 0.16 16 1 0.00 0.20 -0.19 -0.09 -0.09 -0.01 -0.30 -0.06 -0.25 17 1 -0.03 -0.29 -0.26 0.09 0.12 0.03 0.21 0.02 -0.17 34 35 36 T2 T2 T2 Frequencies -- 3088.4331 3088.4331 3088.4331 Red. masses -- 1.0301 1.0301 1.0301 Frc consts -- 5.7888 5.7888 5.7888 IR Inten -- 1.0703 1.0703 1.0703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 2 1 0.16 0.17 0.16 -0.17 -0.18 -0.17 -0.16 -0.17 -0.16 3 1 -0.17 -0.16 0.16 0.18 0.17 -0.17 0.17 0.16 -0.16 4 1 0.16 -0.16 -0.17 -0.17 0.17 0.18 -0.16 0.16 0.17 5 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 6 1 -0.18 -0.17 -0.17 -0.17 -0.16 -0.16 0.17 0.16 0.16 7 1 0.17 -0.17 0.18 0.16 -0.16 0.17 -0.16 0.16 -0.17 8 1 0.17 0.18 -0.17 0.16 0.17 -0.16 -0.16 -0.17 0.16 9 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 10 1 0.15 -0.16 0.16 -0.17 0.18 -0.17 0.17 -0.18 0.17 11 1 -0.17 0.16 0.16 0.18 -0.17 -0.17 -0.17 0.16 0.16 12 1 0.15 0.15 -0.16 -0.17 -0.17 0.18 0.16 0.16 -0.17 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 15 1 0.16 0.16 0.17 0.16 0.16 0.17 0.16 0.16 0.17 16 1 0.16 -0.17 -0.16 0.16 -0.17 -0.16 0.17 -0.18 -0.17 17 1 -0.18 0.17 -0.17 -0.17 0.16 -0.16 -0.17 0.16 -0.16 37 38 39 A1 T1 T1 Frequencies -- 3095.6124 3190.3752 3190.3752 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8279 6.6492 6.6492 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 -0.03 -0.03 -0.03 0.00 0.03 2 1 0.16 0.17 0.16 0.20 0.21 0.20 0.00 0.00 0.01 3 1 -0.17 -0.16 0.16 0.00 -0.01 -0.01 0.21 0.20 -0.20 4 1 0.16 -0.16 -0.17 -0.20 0.20 0.21 0.20 -0.20 -0.21 5 6 0.01 -0.01 -0.01 0.00 -0.03 0.03 -0.03 0.00 -0.03 6 1 0.17 0.16 0.16 0.00 0.00 0.01 0.21 0.20 0.20 7 1 -0.16 0.16 -0.17 -0.20 0.20 -0.21 0.20 -0.20 0.21 8 1 -0.16 -0.17 0.16 0.20 0.21 -0.20 -0.01 0.00 0.00 9 6 0.01 0.01 0.01 0.00 0.03 -0.03 0.03 0.00 -0.03 10 1 -0.16 0.17 -0.16 0.20 -0.21 0.20 0.01 0.00 0.00 11 1 0.17 -0.16 -0.16 0.00 0.01 0.00 -0.21 0.20 0.20 12 1 -0.16 -0.16 0.17 -0.20 -0.20 0.21 -0.20 -0.20 0.21 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 0.01 0.00 0.03 0.03 0.03 0.00 0.03 15 1 0.16 0.16 0.17 -0.20 -0.20 -0.21 -0.20 -0.20 -0.21 16 1 0.16 -0.17 -0.16 0.20 -0.21 -0.20 0.00 0.00 0.01 17 1 -0.17 0.16 -0.16 0.00 0.01 0.01 -0.21 0.20 -0.20 40 41 42 T1 E E Frequencies -- 3190.3752 3191.2096 3191.2097 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6492 6.6601 6.6601 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.00 0.03 0.00 -0.03 -0.02 -0.04 -0.02 2 1 -0.20 -0.21 -0.20 0.00 -0.01 -0.01 0.23 0.24 0.23 3 1 -0.21 -0.20 0.20 -0.21 -0.21 0.20 0.11 0.10 -0.11 4 1 0.01 0.00 0.00 -0.19 0.20 0.21 -0.13 0.12 0.13 5 6 -0.03 -0.03 0.00 -0.03 0.00 -0.03 0.02 0.04 -0.02 6 1 0.21 0.20 0.20 0.21 0.21 0.20 -0.11 -0.10 -0.11 7 1 0.00 -0.01 0.00 0.19 -0.20 0.21 0.13 -0.12 0.13 8 1 0.20 0.21 -0.20 0.00 0.01 -0.01 -0.23 -0.24 0.23 9 6 0.03 -0.03 0.00 -0.03 0.00 0.03 0.02 -0.04 0.02 10 1 -0.20 0.21 -0.20 0.00 -0.01 0.01 -0.23 0.24 -0.23 11 1 -0.21 0.20 0.20 0.21 -0.21 -0.20 -0.11 0.10 0.11 12 1 0.00 -0.01 0.00 0.19 0.20 -0.21 0.13 0.12 -0.13 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.03 0.00 0.03 0.00 0.03 -0.02 0.04 0.02 15 1 -0.01 0.00 0.00 -0.19 -0.20 -0.21 -0.13 -0.12 -0.13 16 1 0.20 -0.21 -0.20 0.00 0.01 0.01 0.23 -0.24 -0.23 17 1 0.21 -0.20 0.20 -0.21 0.21 -0.20 0.11 -0.10 0.11 43 44 45 T2 T2 T2 Frequencies -- 3195.3448 3195.3448 3195.3448 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6699 6.6699 6.6699 IR Inten -- 0.7818 0.7818 0.7818 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.02 -0.02 0.02 0.04 0.02 0.04 0.02 2 1 -0.11 -0.11 -0.11 -0.13 -0.13 -0.12 -0.23 -0.24 -0.23 3 1 -0.24 -0.23 0.23 0.12 0.12 -0.11 -0.13 -0.12 0.13 4 1 -0.12 0.13 0.13 0.23 -0.23 -0.24 0.12 -0.11 -0.12 5 6 0.04 0.02 0.02 0.02 -0.02 0.04 0.02 0.04 -0.02 6 1 -0.23 -0.22 -0.22 -0.13 -0.13 -0.12 -0.13 -0.12 -0.13 7 1 -0.11 0.12 -0.12 -0.23 0.23 -0.24 0.12 -0.11 0.12 8 1 -0.11 -0.12 0.12 0.12 0.12 -0.11 -0.23 -0.24 0.23 9 6 0.04 -0.02 -0.02 -0.02 -0.02 0.04 -0.02 0.04 -0.02 10 1 -0.12 0.12 -0.12 -0.12 0.12 -0.12 0.23 -0.24 0.23 11 1 -0.25 0.23 0.23 0.12 -0.12 -0.11 0.12 -0.11 -0.12 12 1 -0.12 -0.13 0.13 0.22 0.22 -0.24 -0.13 -0.12 0.13 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 -0.02 0.02 0.02 0.02 0.04 -0.02 0.04 0.02 15 1 -0.11 -0.11 -0.11 -0.23 -0.23 -0.24 -0.12 -0.12 -0.12 16 1 -0.12 0.13 0.13 0.12 -0.12 -0.11 0.22 -0.24 -0.22 17 1 -0.24 0.23 -0.23 -0.13 0.13 -0.12 0.12 -0.11 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.83803 390.83803 390.83803 X -0.12599 -0.07898 0.98888 Y 0.89225 -0.44474 0.07816 Z 0.43362 0.89217 0.12650 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22161 0.22161 0.22161 Rotational constants (GHZ): 4.61762 4.61762 4.61762 Zero-point vibrational energy 431982.3 (Joules/Mol) 103.24624 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 311.55 454.47 454.47 454.47 522.87 (Kelvin) 522.87 658.50 658.50 658.50 1058.90 1357.12 1357.12 1357.12 1554.23 1554.23 1554.23 1708.84 1708.84 1878.61 1878.61 1878.61 2094.61 2094.61 2094.61 2143.48 2143.48 2143.48 2164.11 2164.11 2171.62 2207.97 2207.97 2207.97 4443.56 4443.56 4443.56 4453.89 4590.23 4590.23 4590.23 4591.43 4591.43 4597.38 4597.38 4597.38 Zero-point correction= 0.164533 (Hartree/Particle) Thermal correction to Energy= 0.171014 Thermal correction to Enthalpy= 0.171958 Thermal correction to Gibbs Free Energy= 0.138163 Sum of electronic and zero-point Energies= -214.016793 Sum of electronic and thermal Energies= -214.010312 Sum of electronic and thermal Enthalpies= -214.009368 Sum of electronic and thermal Free Energies= -214.043164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.313 24.596 71.128 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.536 18.635 11.649 Vibration 1 0.645 1.816 1.988 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 0.281508D-63 -63.550510 -146.330456 Total V=0 0.134717D+13 12.129423 27.929029 Vib (Bot) 0.154054D-74 -74.812326 -172.261747 Vib (Bot) 1 0.914805D+00 -0.038671 -0.089044 Vib (Bot) 2 0.596584D+00 -0.224328 -0.516535 Vib (Bot) 3 0.596584D+00 -0.224328 -0.516535 Vib (Bot) 4 0.596584D+00 -0.224328 -0.516535 Vib (Bot) 5 0.503210D+00 -0.298251 -0.686748 Vib (Bot) 6 0.503210D+00 -0.298251 -0.686748 Vib (Bot) 7 0.372345D+00 -0.429055 -0.987935 Vib (Bot) 8 0.372345D+00 -0.429055 -0.987935 Vib (Bot) 9 0.372345D+00 -0.429055 -0.987935 Vib (V=0) 0.737237D+01 0.867607 1.997739 Vib (V=0) 1 0.154253D+01 0.188234 0.433424 Vib (V=0) 2 0.127840D+01 0.106668 0.245612 Vib (V=0) 3 0.127840D+01 0.106668 0.245612 Vib (V=0) 4 0.127840D+01 0.106668 0.245612 Vib (V=0) 5 0.120938D+01 0.082563 0.190108 Vib (V=0) 6 0.120938D+01 0.082563 0.190108 Vib (V=0) 7 0.112341D+01 0.050539 0.116369 Vib (V=0) 8 0.112341D+01 0.050539 0.116369 Vib (V=0) 9 0.112341D+01 0.050539 0.116369 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728887D+04 3.862660 8.894104 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000008489 2 1 0.000046840 0.000027043 0.000038476 3 1 -0.000046840 0.000027043 0.000038476 4 1 0.000000000 -0.000054086 0.000038476 5 6 0.000000000 0.000008003 0.000002830 6 1 0.000046840 -0.000027261 -0.000038322 7 1 0.000000000 -0.000054304 0.000038168 8 1 -0.000046840 -0.000027261 -0.000038322 9 6 -0.000006931 -0.000004002 0.000002830 10 1 0.000047029 0.000027152 0.000038168 11 1 0.000047029 -0.000026934 -0.000038322 12 1 0.000000188 0.000054195 -0.000038322 13 7 0.000000000 0.000000000 0.000000000 14 6 0.000006931 -0.000004002 0.000002830 15 1 -0.000000188 0.000054195 -0.000038322 16 1 -0.000047029 -0.000026934 -0.000038322 17 1 -0.000047029 0.000027152 0.000038168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054304 RMS 0.000032285 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 0.00400 0.00400 0.00400 0.01091 Eigenvalues --- 0.01091 0.01729 0.01729 0.01729 0.05315 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 0.23889 Eigenvalues --- 0.42326 0.42326 0.42326 0.61525 0.66974 Eigenvalues --- 0.66974 0.66974 0.77949 0.77949 0.77949 Eigenvalues --- 0.90673 0.90673 0.90673 0.94147 0.94147 Angle between quadratic step and forces= 35.65 degrees. ClnCor: largest displacement from symmetrization is 1.96D-10 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.22D-15 for atom 5. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 2.85232 -0.00001 0.00000 0.00020 0.00020 2.85253 X2 -1.68798 0.00005 0.00000 0.00026 0.00026 -1.68772 Y2 -0.97455 0.00003 0.00000 0.00015 0.00015 -0.97441 Z2 3.51938 0.00004 0.00000 0.00077 0.00077 3.52015 X3 1.68798 -0.00005 0.00000 -0.00026 -0.00026 1.68772 Y3 -0.97455 0.00003 0.00000 0.00015 0.00015 -0.97441 Z3 3.51938 0.00004 0.00000 0.00077 0.00077 3.52015 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 1.94911 -0.00005 0.00000 -0.00030 -0.00030 1.94881 Z4 3.51938 0.00004 0.00000 0.00077 0.00077 3.52015 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.68920 0.00001 0.00000 -0.00019 -0.00019 -2.68939 Z5 -0.95077 0.00000 0.00000 -0.00007 -0.00007 -0.95084 X6 -1.68798 0.00005 0.00000 0.00026 0.00026 -1.68772 Y6 -3.64296 -0.00003 0.00000 -0.00068 -0.00068 -3.64364 Z6 -0.25431 -0.00004 0.00000 -0.00040 -0.00040 -0.25471 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -2.66840 -0.00005 0.00000 -0.00082 -0.00082 -2.66923 Z7 -3.01077 0.00004 0.00000 0.00002 0.00002 -3.01074 X8 1.68798 -0.00005 0.00000 -0.00026 -0.00026 1.68772 Y8 -3.64296 -0.00003 0.00000 -0.00068 -0.00068 -3.64364 Z8 -0.25431 -0.00004 0.00000 -0.00040 -0.00040 -0.25471 X9 2.32891 -0.00001 0.00000 0.00017 0.00017 2.32908 Y9 1.34460 0.00000 0.00000 0.00010 0.00010 1.34469 Z9 -0.95077 0.00000 0.00000 -0.00007 -0.00007 -0.95084 X10 2.31091 0.00005 0.00000 0.00071 0.00071 2.31162 Y10 1.33420 0.00003 0.00000 0.00041 0.00041 1.33461 Z10 -3.01077 0.00004 0.00000 0.00002 0.00002 -3.01074 X11 2.31091 0.00005 0.00000 0.00071 0.00071 2.31162 Y11 3.28331 -0.00003 0.00000 0.00012 0.00012 3.28343 Z11 -0.25431 -0.00004 0.00000 -0.00040 -0.00040 -0.25471 X12 3.99888 0.00000 0.00000 0.00046 0.00046 3.99934 Y12 0.35965 0.00005 0.00000 0.00056 0.00056 0.36021 Z12 -0.25431 -0.00004 0.00000 -0.00040 -0.00040 -0.25471 X13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X14 -2.32891 0.00001 0.00000 -0.00017 -0.00017 -2.32908 Y14 1.34460 0.00000 0.00000 0.00010 0.00010 1.34469 Z14 -0.95077 0.00000 0.00000 -0.00007 -0.00007 -0.95084 X15 -3.99888 0.00000 0.00000 -0.00046 -0.00046 -3.99934 Y15 0.35965 0.00005 0.00000 0.00056 0.00056 0.36021 Z15 -0.25431 -0.00004 0.00000 -0.00040 -0.00040 -0.25471 X16 -2.31091 -0.00005 0.00000 -0.00071 -0.00071 -2.31162 Y16 3.28331 -0.00003 0.00000 0.00012 0.00012 3.28343 Z16 -0.25431 -0.00004 0.00000 -0.00040 -0.00040 -0.25471 X17 -2.31091 -0.00005 0.00000 -0.00071 -0.00071 -2.31162 Y17 1.33420 0.00003 0.00000 0.00041 0.00041 1.33461 Z17 -3.01077 0.00004 0.00000 0.00002 0.00002 -3.01074 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000825 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-2.703676D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-017|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| YC8717|09-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||Title Card Required||1,1|C,-0.0000000022,0.0000000016,1.5093 8489|H,-0.8932398103,-0.5157122395,1.86237792|H,0.8932398033,-0.515712 2424,1.8623779226|H,-0.000000001,1.0314244878,1.8623779198|C,-0.000000 0016,-1.4230617224,-0.5031282963|H,-0.8932398097,-1.9277708227,-0.1345 744752|H,0.,-1.4120585825,-1.5932289708|H,0.8932398039,-1.9277708255,- 0.1345744727|C,1.2324076044,0.7115308589,-0.5031282965|H,1.2228786064, 0.7060292874,-1.593228971|H,1.222878606,1.7374537746,-0.1345744756|H,2 .1161184103,0.1903170444,-0.1345744729|N,0.,0.0000000002,-0.0000000007 |C,-1.2324076007,0.7115308628,-0.5031283|H,-2.1161184093,0.1903170513, -0.1345744789|H,-1.2228786,1.7374537785,-0.1345744791|H,-1.2228785996, 0.7060292914,-1.5932289745||Version=EM64W-G09RevD.01|State=1-A1|HF=-21 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EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 14:09:08 2019.