Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 668. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zcj17\3rdyearlab\ZCJ_NCH3_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------ N(CH3)+ freq ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.50964 H 0.89315 -0.51566 1.86285 H 0. 1.03132 1.86285 H -0.89315 -0.51566 1.86285 C 0. -1.4233 -0.50321 H -0.89315 -1.9282 -0.13478 H 0. -1.41254 -1.59329 H 0.89315 -1.9282 -0.13478 C -1.23261 0.71165 -0.50321 H -1.2233 1.73759 -0.13478 H -1.2233 0.70627 -1.59329 H -2.11645 0.19061 -0.13478 C 1.23261 0.71165 -0.50321 H 1.2233 0.70627 -1.59329 H 1.2233 1.73759 -0.13478 H 2.11645 0.19061 -0.13478 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509638 2 1 0 0.893150 -0.515660 1.862854 3 1 0 0.000000 1.031321 1.862854 4 1 0 -0.893150 -0.515660 1.862854 5 6 0 0.000000 -1.423301 -0.503213 6 1 0 -0.893150 -1.928202 -0.134782 7 1 0 0.000000 -1.412542 -1.593290 8 1 0 0.893150 -1.928202 -0.134782 9 6 0 -1.232614 0.711650 -0.503213 10 1 0 -1.223297 1.737592 -0.134782 11 1 0 -1.223297 0.706271 -1.593290 12 1 0 -2.116447 0.190610 -0.134782 13 6 0 1.232614 0.711650 -0.503213 14 1 0 1.223297 0.706271 -1.593290 15 1 0 1.223297 1.737592 -0.134782 16 1 0 2.116447 0.190610 -0.134782 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090130 0.000000 3 H 1.090130 1.786300 0.000000 4 H 1.090130 1.786300 1.786300 0.000000 5 C 2.465229 2.686968 3.409316 2.686968 0.000000 6 H 2.686968 3.029305 3.680630 2.446594 1.090130 7 H 3.409316 3.680630 4.232894 3.680630 1.090130 8 H 2.686968 2.446594 3.680630 3.029305 1.090130 9 C 2.465229 3.409316 2.686968 2.686968 2.465229 10 H 2.686968 3.680630 2.446594 3.029305 3.409316 11 H 3.409316 4.232894 3.680630 3.680630 2.686968 12 H 2.686968 3.680630 3.029305 2.446594 2.686968 13 C 2.465229 2.686968 2.686968 3.409316 2.465229 14 H 3.409316 3.680630 3.680630 4.232894 2.686968 15 H 2.686968 3.029305 2.446594 3.680630 3.409316 16 H 2.686968 2.446594 3.029305 3.680630 2.686968 17 N 1.509638 2.129283 2.129283 2.129283 1.509638 6 7 8 9 10 6 H 0.000000 7 H 1.786300 0.000000 8 H 1.786300 1.786300 0.000000 9 C 2.686968 2.686968 3.409316 0.000000 10 H 3.680630 3.680630 4.232894 1.090130 0.000000 11 H 3.029305 2.446594 3.680630 1.090130 1.786300 12 H 2.446594 3.029305 3.680630 1.090130 1.786300 13 C 3.409316 2.686968 2.686968 2.465229 2.686968 14 H 3.680630 2.446594 3.029305 2.686968 3.029305 15 H 4.232894 3.680630 3.680630 2.686968 2.446594 16 H 3.680630 3.029305 2.446594 3.409316 3.680630 17 N 2.129283 2.129283 2.129283 1.509638 2.129283 11 12 13 14 15 11 H 0.000000 12 H 1.786300 0.000000 13 C 2.686968 3.409316 0.000000 14 H 2.446594 3.680630 1.090130 0.000000 15 H 3.029305 3.680630 1.090130 1.786300 0.000000 16 H 3.680630 4.232894 1.090130 1.786300 1.786300 17 N 2.129283 2.129283 1.509638 2.129283 2.129283 16 17 16 H 0.000000 17 N 2.129283 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 0.871590 0.871590 0.871590 2 1 0 1.496554 0.233449 1.496554 3 1 0 1.496554 1.496554 0.233449 4 1 0 0.233449 1.496554 1.496554 5 6 0 -0.871590 -0.871590 0.871590 6 1 0 -1.496554 -0.233449 1.496554 7 1 0 -1.496554 -1.496554 0.233449 8 1 0 -0.233449 -1.496554 1.496554 9 6 0 -0.871590 0.871590 -0.871590 10 1 0 -0.233449 1.496554 -1.496554 11 1 0 -1.496554 0.233449 -1.496554 12 1 0 -1.496554 1.496554 -0.233449 13 6 0 0.871590 -0.871590 -0.871590 14 1 0 0.233449 -1.496554 -1.496554 15 1 0 1.496554 -0.233449 -1.496554 16 1 0 1.496554 -1.496554 -0.233449 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6160574 4.6160574 4.6160574 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 213.0643237259 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) = -214.181326949 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52708985. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.60D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.93D-04 4.28D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.14D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.77D-09 2.60D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-11 1.07D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.57D-14 4.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64884 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19631 -0.92550 -0.92550 -0.92550 -0.80750 Alpha occ. eigenvalues -- -0.69893 -0.69893 -0.69893 -0.62242 -0.62242 Alpha occ. eigenvalues -- -0.58033 -0.58033 -0.58033 -0.57931 -0.57931 Alpha occ. eigenvalues -- -0.57931 Alpha virt. eigenvalues -- -0.13301 -0.06873 -0.06661 -0.06661 -0.06661 Alpha virt. eigenvalues -- -0.02636 -0.02636 -0.02636 -0.01164 -0.01164 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29153 0.29153 0.29153 0.29676 Alpha virt. eigenvalues -- 0.29676 0.37117 0.44854 0.44854 0.44854 Alpha virt. eigenvalues -- 0.54815 0.54815 0.54815 0.62491 0.62491 Alpha virt. eigenvalues -- 0.62491 0.67849 0.67849 0.67849 0.67962 Alpha virt. eigenvalues -- 0.72999 0.73126 0.73126 0.73126 0.73828 Alpha virt. eigenvalues -- 0.73828 0.77918 0.77918 0.77918 1.03598 Alpha virt. eigenvalues -- 1.03598 1.27469 1.27469 1.27469 1.30271 Alpha virt. eigenvalues -- 1.30271 1.30271 1.58796 1.61853 1.61853 Alpha virt. eigenvalues -- 1.61853 1.63879 1.63879 1.69239 1.69239 Alpha virt. eigenvalues -- 1.69239 1.82243 1.82243 1.82243 1.83670 Alpha virt. eigenvalues -- 1.86863 1.86863 1.86863 1.90585 1.91342 Alpha virt. eigenvalues -- 1.91342 1.91342 1.92378 1.92378 2.10505 Alpha virt. eigenvalues -- 2.10505 2.10505 2.21803 2.21803 2.21803 Alpha virt. eigenvalues -- 2.40692 2.40692 2.44144 2.44144 2.44144 Alpha virt. eigenvalues -- 2.47272 2.47868 2.47868 2.47868 2.66423 Alpha virt. eigenvalues -- 2.66423 2.66423 2.71254 2.71254 2.75271 Alpha virt. eigenvalues -- 2.75271 2.75271 2.95982 3.03760 3.03760 Alpha virt. eigenvalues -- 3.03760 3.20542 3.20542 3.20542 3.23326 Alpha virt. eigenvalues -- 3.23326 3.23326 3.32465 3.32465 3.96282 Alpha virt. eigenvalues -- 4.31109 4.33170 4.33170 4.33170 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64884 -10.41434 -10.41434 -10.41434 -10.41432 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 -0.00037 -0.00021 -0.00021 5 2PZ -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00159 0.00002 0.00002 -0.00018 8 3PY 0.00004 0.00002 0.00159 0.00002 -0.00018 9 3PZ 0.00004 0.00002 0.00002 0.00159 -0.00018 10 4XX 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 11 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 13 4XY 0.00010 -0.00008 -0.00008 0.00003 0.00001 14 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 15 4YZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 16 2 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 17 2S -0.00004 0.00096 0.00196 0.00096 0.00108 18 3PX 0.00004 -0.00002 0.00002 0.00009 0.00004 19 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 20 3PZ 0.00004 0.00009 0.00002 -0.00002 0.00004 21 3 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 22 2S -0.00004 0.00096 0.00096 0.00196 0.00108 23 3PX 0.00004 -0.00002 0.00009 0.00002 0.00004 24 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 25 3PZ 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 26 4 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 27 2S -0.00004 0.00196 0.00096 0.00096 0.00108 28 3PX 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 29 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 30 3PZ 0.00004 0.00002 0.00009 -0.00002 0.00004 31 5 C 1S 0.00000 -0.49653 -0.49653 0.49653 0.49637 32 2S -0.00003 -0.02514 -0.02514 0.02514 0.02434 33 2PX 0.00016 -0.00037 -0.00021 0.00021 0.00021 34 2PY 0.00016 -0.00021 -0.00037 0.00021 0.00021 35 2PZ -0.00016 0.00021 0.00021 -0.00037 -0.00021 36 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 37 3PX -0.00004 0.00159 0.00002 -0.00002 0.00018 38 3PY -0.00004 0.00002 0.00159 -0.00002 0.00018 39 3PZ 0.00004 -0.00002 -0.00002 0.00159 -0.00018 40 4XX 0.00010 0.00445 0.00436 -0.00436 -0.00457 41 4YY 0.00010 0.00436 0.00445 -0.00436 -0.00457 42 4ZZ 0.00010 0.00436 0.00436 -0.00445 -0.00457 43 4XY 0.00010 0.00008 0.00008 0.00003 0.00001 44 4XZ -0.00010 -0.00008 0.00003 0.00008 -0.00001 45 4YZ -0.00010 0.00003 -0.00008 0.00008 -0.00001 46 6 H 1S -0.00002 0.00006 -0.00014 -0.00006 -0.00015 47 2S -0.00004 -0.00096 -0.00196 0.00096 0.00108 48 3PX -0.00004 -0.00002 0.00002 -0.00009 -0.00004 49 3PY -0.00002 -0.00008 -0.00011 0.00008 0.00003 50 3PZ 0.00004 -0.00009 -0.00002 -0.00002 0.00004 51 7 H 1S -0.00002 0.00006 0.00006 0.00014 -0.00015 52 2S -0.00004 -0.00096 -0.00096 0.00196 0.00108 53 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 54 3PY -0.00004 0.00009 -0.00002 -0.00002 -0.00004 55 3PZ 0.00002 0.00008 0.00008 -0.00011 -0.00003 56 8 H 1S -0.00002 -0.00014 0.00006 -0.00006 -0.00015 57 2S -0.00004 -0.00196 -0.00096 0.00096 0.00108 58 3PX -0.00002 -0.00011 -0.00008 0.00008 0.00003 59 3PY -0.00004 0.00002 -0.00002 -0.00009 -0.00004 60 3PZ 0.00004 -0.00002 -0.00009 -0.00002 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0.01518 0.01518 0.02131 -0.00048 118 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 119 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 120 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 121 17 N 1S 0.00086 -0.00006 -0.00006 -0.00006 0.00000 122 2S -0.01290 0.00068 0.00068 0.00068 0.00014 123 2PX 0.00318 -0.00147 0.00311 0.00311 -0.00031 124 2PY 0.00318 0.00311 -0.00147 0.00311 0.00026 125 2PZ 0.00318 0.00311 0.00311 -0.00147 0.00026 126 3S -0.04563 0.00174 0.00174 0.00174 0.00061 127 3PX 0.00205 -0.00500 0.00451 0.00451 -0.00079 128 3PY 0.00205 0.00451 -0.00500 0.00451 0.00053 129 3PZ 0.00205 0.00451 0.00451 -0.00500 0.00053 130 4XX 0.00042 -0.00074 0.00054 0.00054 -0.00001 131 4YY 0.00042 0.00054 -0.00074 0.00054 0.00000 132 4ZZ 0.00042 0.00054 0.00054 -0.00074 0.00000 133 4XY 0.00041 0.00001 0.00001 0.00027 0.00000 134 4XZ 0.00041 0.00001 0.00027 0.00001 0.00000 135 4YZ 0.00041 0.00027 0.00001 0.00001 -0.00004 101 102 103 104 105 101 4YY 0.00056 102 4ZZ 0.00007 0.00056 103 4XY 0.00000 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0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00061 0.00061 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 107 108 109 110 106 14 H 1S 0.21393 107 2S 0.09194 0.10131 108 3PX 0.00000 0.00000 0.00021 109 3PY 0.00000 0.00000 0.00000 0.00026 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 111 15 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 112 2S -0.00527 -0.01263 0.00008 0.00009 0.00000 113 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 114 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 117 2S -0.00527 -0.01263 0.00008 0.00000 0.00009 118 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00465 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09194 0.10131 113 3PX 0.00000 0.00000 0.00026 114 3PY 0.00000 0.00000 0.00000 0.00021 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 116 16 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 117 2S -0.00527 -0.01263 0.00000 0.00008 0.00009 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00465 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09194 0.10131 118 3PX 0.00000 0.00000 0.00026 119 3PY 0.00000 0.00000 0.00000 0.00026 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00465 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40080 123 2PX 0.00000 0.00000 0.53106 124 2PY 0.00000 0.00000 0.00000 0.53106 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53106 126 3S -0.03896 0.38779 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15966 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15966 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15966 130 4XX -0.00068 -0.00459 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00459 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00459 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64199 127 3PX 0.00000 0.18063 128 3PY 0.00000 0.00000 0.18063 129 3PZ 0.00000 0.00000 0.00000 0.18063 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00117 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00006 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00006 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00117 132 4ZZ -0.00006 0.00117 133 4XY 0.00000 0.00000 0.00136 134 4XZ 0.00000 0.00000 0.00000 0.00136 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.69694 4 2PY 0.69694 5 2PZ 0.69694 6 3S 0.60775 7 3PX 0.27023 8 3PY 0.27023 9 3PZ 0.27023 10 4XX -0.01203 11 4YY -0.01203 12 4ZZ -0.01203 13 4XY 0.01188 14 4XZ 0.01188 15 4YZ 0.01188 16 2 H 1S 0.52576 17 2S 0.28069 18 3PX 0.00421 19 3PY 0.00345 20 3PZ 0.00421 21 3 H 1S 0.52576 22 2S 0.28069 23 3PX 0.00421 24 3PY 0.00421 25 3PZ 0.00345 26 4 H 1S 0.52576 27 2S 0.28069 28 3PX 0.00345 29 3PY 0.00421 30 3PZ 0.00421 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69694 34 2PY 0.69694 35 2PZ 0.69694 36 3S 0.60775 37 3PX 0.27023 38 3PY 0.27023 39 3PZ 0.27023 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01188 44 4XZ 0.01188 45 4YZ 0.01188 46 6 H 1S 0.52576 47 2S 0.28069 48 3PX 0.00421 49 3PY 0.00345 50 3PZ 0.00421 51 7 H 1S 0.52576 52 2S 0.28069 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52576 57 2S 0.28069 58 3PX 0.00345 59 3PY 0.00421 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69694 64 2PY 0.69694 65 2PZ 0.69694 66 3S 0.60775 67 3PX 0.27023 68 3PY 0.27023 69 3PZ 0.27023 70 4XX -0.01203 71 4YY -0.01203 72 4ZZ -0.01203 73 4XY 0.01188 74 4XZ 0.01188 75 4YZ 0.01188 76 10 H 1S 0.52576 77 2S 0.28069 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52576 82 2S 0.28069 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52576 87 2S 0.28069 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.69694 94 2PY 0.69694 95 2PZ 0.69694 96 3S 0.60775 97 3PX 0.27023 98 3PY 0.27023 99 3PZ 0.27023 100 4XX -0.01203 101 4YY -0.01203 102 4ZZ -0.01203 103 4XY 0.01188 104 4XZ 0.01188 105 4YZ 0.01188 106 14 H 1S 0.52576 107 2S 0.28069 108 3PX 0.00345 109 3PY 0.00421 110 3PZ 0.00421 111 15 H 1S 0.52576 112 2S 0.28069 113 3PX 0.00421 114 3PY 0.00345 115 3PZ 0.00421 116 16 H 1S 0.52576 117 2S 0.28069 118 3PX 0.00421 119 3PY 0.00421 120 3PZ 0.00345 121 17 N 1S 1.99176 122 2S 0.77960 123 2PX 0.82461 124 2PY 0.82461 125 2PZ 0.82461 126 3S 0.88685 127 3PX 0.41445 128 3PY 0.41445 129 3PZ 0.41445 130 4XX -0.00508 131 4YY -0.00508 132 4ZZ -0.00508 133 4XY 0.01242 134 4XZ 0.01242 135 4YZ 0.01242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928605 0.390114 0.390114 0.390114 -0.045866 -0.002983 2 H 0.390114 0.499847 -0.023048 -0.023048 -0.002983 -0.000388 3 H 0.390114 -0.023048 0.499847 -0.023048 0.003857 0.000010 4 H 0.390114 -0.023048 -0.023048 0.499847 -0.002983 0.003150 5 C -0.045866 -0.002983 0.003857 -0.002983 4.928605 0.390114 6 H -0.002983 -0.000388 0.000010 0.003150 0.390114 0.499847 7 H 0.003857 0.000010 -0.000192 0.000010 0.390114 -0.023048 8 H -0.002983 0.003150 0.000010 -0.000388 0.390114 -0.023048 9 C -0.045866 0.003857 -0.002983 -0.002983 -0.045866 -0.002983 10 H -0.002983 0.000010 0.003150 -0.000388 0.003857 0.000010 11 H 0.003857 -0.000192 0.000010 0.000010 -0.002983 -0.000388 12 H -0.002983 0.000010 -0.000388 0.003150 -0.002983 0.003150 13 C -0.045866 -0.002983 -0.002983 0.003857 -0.045866 0.003857 14 H 0.003857 0.000010 0.000010 -0.000192 -0.002983 0.000010 15 H -0.002983 -0.000388 0.003150 0.000010 0.003857 -0.000192 16 H -0.002983 0.003150 -0.000388 0.000010 -0.002983 0.000010 17 N 0.240673 -0.028810 -0.028810 -0.028810 0.240673 -0.028810 7 8 9 10 11 12 1 C 0.003857 -0.002983 -0.045866 -0.002983 0.003857 -0.002983 2 H 0.000010 0.003150 0.003857 0.000010 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002983 0.003150 0.000010 -0.000388 4 H 0.000010 -0.000388 -0.002983 -0.000388 0.000010 0.003150 5 C 0.390114 0.390114 -0.045866 0.003857 -0.002983 -0.002983 6 H -0.023048 -0.023048 -0.002983 0.000010 -0.000388 0.003150 7 H 0.499847 -0.023048 -0.002983 0.000010 0.003150 -0.000388 8 H -0.023048 0.499847 0.003857 -0.000192 0.000010 0.000010 9 C -0.002983 0.003857 4.928605 0.390114 0.390114 0.390114 10 H 0.000010 -0.000192 0.390114 0.499847 -0.023048 -0.023048 11 H 0.003150 0.000010 0.390114 -0.023048 0.499847 -0.023048 12 H -0.000388 0.000010 0.390114 -0.023048 -0.023048 0.499847 13 C -0.002983 -0.002983 -0.045866 -0.002983 -0.002983 0.003857 14 H 0.003150 -0.000388 -0.002983 -0.000388 0.003150 0.000010 15 H 0.000010 0.000010 -0.002983 0.003150 -0.000388 0.000010 16 H -0.000388 0.003150 0.003857 0.000010 0.000010 -0.000192 17 N -0.028810 -0.028810 0.240673 -0.028810 -0.028810 -0.028810 13 14 15 16 17 1 C -0.045866 0.003857 -0.002983 -0.002983 0.240673 2 H -0.002983 0.000010 -0.000388 0.003150 -0.028810 3 H -0.002983 0.000010 0.003150 -0.000388 -0.028810 4 H 0.003857 -0.000192 0.000010 0.000010 -0.028810 5 C -0.045866 -0.002983 0.003857 -0.002983 0.240673 6 H 0.003857 0.000010 -0.000192 0.000010 -0.028810 7 H -0.002983 0.003150 0.000010 -0.000388 -0.028810 8 H -0.002983 -0.000388 0.000010 0.003150 -0.028810 9 C -0.045866 -0.002983 -0.002983 0.003857 0.240673 10 H -0.002983 -0.000388 0.003150 0.000010 -0.028810 11 H -0.002983 0.003150 -0.000388 0.000010 -0.028810 12 H 0.003857 0.000010 0.000010 -0.000192 -0.028810 13 C 4.928605 0.390114 0.390114 0.390114 0.240673 14 H 0.390114 0.499847 -0.023048 -0.023048 -0.028810 15 H 0.390114 -0.023048 0.499847 -0.023048 -0.028810 16 H 0.390114 -0.023048 -0.023048 0.499847 -0.028810 17 N 0.240673 -0.028810 -0.028810 -0.028810 6.780439 Mulliken charges: 1 1 C -0.195693 2 H 0.181682 3 H 0.181682 4 H 0.181682 5 C -0.195693 6 H 0.181682 7 H 0.181682 8 H 0.181682 9 C -0.195693 10 H 0.181682 11 H 0.181682 12 H 0.181682 13 C -0.195693 14 H 0.181682 15 H 0.181682 16 H 0.181682 17 N -0.397410 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349352 5 C 0.349352 9 C 0.349352 13 C 0.349352 17 N -0.397410 APT charges: 1 1 C 0.190454 2 H 0.049954 3 H 0.049954 4 H 0.049954 5 C 0.190454 6 H 0.049954 7 H 0.049954 8 H 0.049954 9 C 0.190454 10 H 0.049954 11 H 0.049954 12 H 0.049954 13 C 0.190454 14 H 0.049954 15 H 0.049954 16 H 0.049954 17 N -0.361269 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340317 5 C 0.340317 9 C 0.340317 13 C 0.340317 17 N -0.361269 Electronic spatial extent (au): = 447.2311 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= -25.8335 YY= -25.8335 ZZ= -25.8335 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= 0.9962 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1173 YYYY= -181.1173 ZZZZ= -181.1173 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9852 XXZZ= -53.9852 YYZZ= -53.9852 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130643237259D+02 E-N=-9.115890287994D+02 KE= 2.120104467234D+02 Symmetry A KE= 8.621752338564D+01 Symmetry B1 KE= 4.193097444592D+01 Symmetry B2 KE= 4.193097444592D+01 Symmetry B3 KE= 4.193097444592D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648840 21.960551 2 (T2)--O -10.414343 15.884880 3 (T2)--O -10.414343 15.884880 4 (T2)--O -10.414343 15.884880 5 (A1)--O -10.414325 15.880950 6 (A1)--O -1.196308 1.779389 7 (T2)--O -0.925499 1.424990 8 (T2)--O -0.925499 1.424990 9 (T2)--O -0.925499 1.424990 10 (A1)--O -0.807503 1.477497 11 (T2)--O -0.698930 1.209832 12 (T2)--O -0.698930 1.209832 13 (T2)--O -0.698930 1.209832 14 (E)--O -0.622424 1.005188 15 (E)--O -0.622424 1.005188 16 (T1)--O -0.580328 1.123459 17 (T1)--O -0.580328 1.123459 18 (T1)--O -0.580328 1.123459 19 (T2)--O -0.579314 1.322326 20 (T2)--O -0.579314 1.322326 21 (T2)--O -0.579314 1.322326 22 (A1)--V -0.133014 1.098650 23 (A1)--V -0.068727 1.893291 24 (T2)--V -0.066607 1.239002 25 (T2)--V -0.066607 1.239002 26 (T2)--V -0.066607 1.239002 27 (T2)--V -0.026355 1.421679 28 (T2)--V -0.026355 1.421679 29 (T2)--V -0.026355 1.421679 30 (E)--V -0.011644 0.925398 31 (E)--V -0.011644 0.925398 32 (T2)--V -0.004249 1.250231 33 (T2)--V -0.004249 1.250231 34 (T2)--V -0.004249 1.250231 35 (T1)--V 0.038865 1.082362 36 (T1)--V 0.038865 1.082362 37 (T1)--V 0.038865 1.082362 38 (T2)--V 0.291531 1.859939 39 (T2)--V 0.291531 1.859939 40 (T2)--V 0.291531 1.859939 41 (E)--V 0.296763 1.612338 42 (E)--V 0.296763 1.612338 43 (A1)--V 0.371174 2.561278 44 (T2)--V 0.448544 1.799912 45 (T2)--V 0.448544 1.799912 46 (T2)--V 0.448544 1.799912 47 (T2)--V 0.548147 2.689970 48 (T2)--V 0.548147 2.689970 49 (T2)--V 0.548147 2.689970 50 (T1)--V 0.624910 2.185051 51 (T1)--V 0.624910 2.185051 52 (T1)--V 0.624910 2.185051 53 (T1)--V 0.678488 2.038660 54 (T1)--V 0.678488 2.038660 55 (T1)--V 0.678488 2.038660 56 (A1)--V 0.679621 2.464326 57 (A1)--V 0.729993 2.009185 58 (T2)--V 0.731256 2.542587 59 (T2)--V 0.731256 2.542587 60 (T2)--V 0.731256 2.542587 61 (E)--V 0.738276 2.409667 62 (E)--V 0.738276 2.409667 63 (T2)--V 0.779177 2.515307 64 (T2)--V 0.779177 2.515307 65 (T2)--V 0.779177 2.515307 66 (E)--V 1.035984 2.366804 67 (E)--V 1.035984 2.366804 68 (T2)--V 1.274689 2.475554 69 (T2)--V 1.274689 2.475554 70 (T2)--V 1.274689 2.475554 71 (T1)--V 1.302715 2.559746 72 (T1)--V 1.302715 2.559746 73 (T1)--V 1.302715 2.559746 74 (A1)--V 1.587956 3.270838 75 (T2)--V 1.618529 3.117649 76 (T2)--V 1.618529 3.117649 77 (T2)--V 1.618529 3.117649 78 (E)--V 1.638793 2.948231 79 (E)--V 1.638793 2.948231 80 (T2)--V 1.692391 3.373038 81 (T2)--V 1.692391 3.373038 82 (T2)--V 1.692391 3.373038 83 (T1)--V 1.822428 2.892324 84 (T1)--V 1.822428 2.892324 85 (T1)--V 1.822428 2.892324 86 (A2)--V 1.836700 2.834341 87 (T2)--V 1.868630 3.234442 88 (T2)--V 1.868630 3.234442 89 (T2)--V 1.868630 3.234442 90 (A1)--V 1.905852 3.697637 91 (T1)--V 1.913420 3.203188 92 (T1)--V 1.913420 3.203188 93 (T1)--V 1.913420 3.203188 94 (E)--V 1.923777 3.138823 95 (E)--V 1.923777 3.138823 96 (T2)--V 2.105052 3.465544 97 (T2)--V 2.105052 3.465544 98 (T2)--V 2.105052 3.465544 99 (T1)--V 2.218032 3.346943 100 (T1)--V 2.218032 3.346943 101 (T1)--V 2.218032 3.346943 102 (E)--V 2.406924 3.679527 103 (E)--V 2.406924 3.679527 104 (T2)--V 2.441438 3.629424 105 (T2)--V 2.441438 3.629424 106 (T2)--V 2.441438 3.629424 107 (A1)--V 2.472719 3.569021 108 (T2)--V 2.478684 3.767950 109 (T2)--V 2.478684 3.767950 110 (T2)--V 2.478684 3.767950 111 (T1)--V 2.664225 3.788604 112 (T1)--V 2.664225 3.788604 113 (T1)--V 2.664225 3.788604 114 (E)--V 2.712545 4.020215 115 (E)--V 2.712545 4.020215 116 (T2)--V 2.752713 4.201525 117 (T2)--V 2.752713 4.201525 118 (T2)--V 2.752713 4.201525 119 (A1)--V 2.959817 4.909901 120 (T2)--V 3.037605 4.951234 121 (T2)--V 3.037605 4.951234 122 (T2)--V 3.037605 4.951234 123 (T1)--V 3.205423 5.056787 124 (T1)--V 3.205423 5.056787 125 (T1)--V 3.205423 5.056787 126 (T2)--V 3.233260 5.099110 127 (T2)--V 3.233260 5.099110 128 (T2)--V 3.233260 5.099110 129 (E)--V 3.324652 5.147402 130 (E)--V 3.324652 5.147402 131 (A1)--V 3.962818 10.540614 132 (A1)--V 4.311094 10.095179 133 (T2)--V 4.331698 10.115248 134 (T2)--V 4.331698 10.115248 135 (T2)--V 4.331698 10.115248 Total kinetic energy from orbitals= 2.120104467234D+02 Exact polarizability: 47.621 0.000 47.621 0.000 0.000 47.621 Approx polarizability: 63.541 0.000 63.541 0.000 0.000 63.541 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N(CH3)+ freq 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 -10.29167 2 C 1 S Val( 2S) 1.11518 -0.47638 3 C 1 S Ryd( 3S) 0.00132 1.10821 4 C 1 S Ryd( 4S) 0.00001 4.13164 5 C 1 px Val( 2p) 1.11811 -0.28834 6 C 1 px Ryd( 3p) 0.00313 0.48242 7 C 1 py Val( 2p) 1.11811 -0.28834 8 C 1 py Ryd( 3p) 0.00313 0.48242 9 C 1 pz Val( 2p) 1.11811 -0.28834 10 C 1 pz Ryd( 3p) 0.00313 0.48242 11 C 1 dxy Ryd( 3d) 0.00114 2.26505 12 C 1 dxz Ryd( 3d) 0.00114 2.26505 13 C 1 dyz Ryd( 3d) 0.00114 2.26505 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85416 15 C 1 dz2 Ryd( 3d) 0.00017 1.85416 16 H 2 S Val( 1S) 0.72991 -0.09186 17 H 2 S Ryd( 2S) 0.00050 0.47449 18 H 2 px Ryd( 2p) 0.00019 2.37473 19 H 2 py Ryd( 2p) 0.00012 2.35329 20 H 2 pz Ryd( 2p) 0.00019 2.37473 21 H 3 S Val( 1S) 0.72991 -0.09186 22 H 3 S Ryd( 2S) 0.00050 0.47449 23 H 3 px Ryd( 2p) 0.00019 2.37473 24 H 3 py Ryd( 2p) 0.00019 2.37473 25 H 3 pz Ryd( 2p) 0.00012 2.35329 26 H 4 S Val( 1S) 0.72991 -0.09186 27 H 4 S Ryd( 2S) 0.00050 0.47449 28 H 4 px Ryd( 2p) 0.00012 2.35329 29 H 4 py Ryd( 2p) 0.00019 2.37473 30 H 4 pz Ryd( 2p) 0.00019 2.37473 31 C 5 S Cor( 1S) 1.99947 -10.29167 32 C 5 S Val( 2S) 1.11518 -0.47638 33 C 5 S Ryd( 3S) 0.00132 1.10821 34 C 5 S Ryd( 4S) 0.00001 4.13164 35 C 5 px Val( 2p) 1.11811 -0.28834 36 C 5 px Ryd( 3p) 0.00313 0.48242 37 C 5 py Val( 2p) 1.11811 -0.28834 38 C 5 py Ryd( 3p) 0.00313 0.48242 39 C 5 pz Val( 2p) 1.11811 -0.28834 40 C 5 pz Ryd( 3p) 0.00313 0.48242 41 C 5 dxy Ryd( 3d) 0.00114 2.26505 42 C 5 dxz Ryd( 3d) 0.00114 2.26505 43 C 5 dyz Ryd( 3d) 0.00114 2.26505 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85416 45 C 5 dz2 Ryd( 3d) 0.00017 1.85416 46 H 6 S Val( 1S) 0.72991 -0.09186 47 H 6 S Ryd( 2S) 0.00050 0.47449 48 H 6 px Ryd( 2p) 0.00019 2.37473 49 H 6 py Ryd( 2p) 0.00012 2.35329 50 H 6 pz Ryd( 2p) 0.00019 2.37473 51 H 7 S Val( 1S) 0.72991 -0.09186 52 H 7 S Ryd( 2S) 0.00050 0.47449 53 H 7 px Ryd( 2p) 0.00019 2.37473 54 H 7 py Ryd( 2p) 0.00019 2.37473 55 H 7 pz Ryd( 2p) 0.00012 2.35329 56 H 8 S Val( 1S) 0.72991 -0.09186 57 H 8 S Ryd( 2S) 0.00050 0.47449 58 H 8 px Ryd( 2p) 0.00012 2.35329 59 H 8 py Ryd( 2p) 0.00019 2.37473 60 H 8 pz Ryd( 2p) 0.00019 2.37473 61 C 9 S Cor( 1S) 1.99947 -10.29167 62 C 9 S Val( 2S) 1.11518 -0.47638 63 C 9 S Ryd( 3S) 0.00132 1.10821 64 C 9 S Ryd( 4S) 0.00001 4.13164 65 C 9 px Val( 2p) 1.11811 -0.28834 66 C 9 px Ryd( 3p) 0.00313 0.48242 67 C 9 py Val( 2p) 1.11811 -0.28834 68 C 9 py Ryd( 3p) 0.00313 0.48242 69 C 9 pz Val( 2p) 1.11811 -0.28834 70 C 9 pz Ryd( 3p) 0.00313 0.48242 71 C 9 dxy Ryd( 3d) 0.00114 2.26505 72 C 9 dxz Ryd( 3d) 0.00114 2.26505 73 C 9 dyz Ryd( 3d) 0.00114 2.26505 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85416 75 C 9 dz2 Ryd( 3d) 0.00017 1.85416 76 H 10 S Val( 1S) 0.72991 -0.09186 77 H 10 S Ryd( 2S) 0.00050 0.47449 78 H 10 px Ryd( 2p) 0.00012 2.35329 79 H 10 py Ryd( 2p) 0.00019 2.37473 80 H 10 pz Ryd( 2p) 0.00019 2.37473 81 H 11 S Val( 1S) 0.72991 -0.09186 82 H 11 S Ryd( 2S) 0.00050 0.47449 83 H 11 px Ryd( 2p) 0.00019 2.37473 84 H 11 py Ryd( 2p) 0.00012 2.35329 85 H 11 pz Ryd( 2p) 0.00019 2.37473 86 H 12 S Val( 1S) 0.72991 -0.09186 87 H 12 S Ryd( 2S) 0.00050 0.47449 88 H 12 px Ryd( 2p) 0.00019 2.37473 89 H 12 py Ryd( 2p) 0.00019 2.37473 90 H 12 pz Ryd( 2p) 0.00012 2.35329 91 C 13 S Cor( 1S) 1.99947 -10.29167 92 C 13 S Val( 2S) 1.11518 -0.47638 93 C 13 S Ryd( 3S) 0.00132 1.10821 94 C 13 S Ryd( 4S) 0.00001 4.13164 95 C 13 px Val( 2p) 1.11811 -0.28834 96 C 13 px Ryd( 3p) 0.00313 0.48242 97 C 13 py Val( 2p) 1.11811 -0.28834 98 C 13 py Ryd( 3p) 0.00313 0.48242 99 C 13 pz Val( 2p) 1.11811 -0.28834 100 C 13 pz Ryd( 3p) 0.00313 0.48242 101 C 13 dxy Ryd( 3d) 0.00114 2.26505 102 C 13 dxz Ryd( 3d) 0.00114 2.26505 103 C 13 dyz Ryd( 3d) 0.00114 2.26505 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85416 105 C 13 dz2 Ryd( 3d) 0.00017 1.85416 106 H 14 S Val( 1S) 0.72991 -0.09186 107 H 14 S Ryd( 2S) 0.00050 0.47449 108 H 14 px Ryd( 2p) 0.00012 2.35329 109 H 14 py Ryd( 2p) 0.00019 2.37473 110 H 14 pz Ryd( 2p) 0.00019 2.37473 111 H 15 S Val( 1S) 0.72991 -0.09186 112 H 15 S Ryd( 2S) 0.00050 0.47449 113 H 15 px Ryd( 2p) 0.00019 2.37473 114 H 15 py Ryd( 2p) 0.00012 2.35329 115 H 15 pz Ryd( 2p) 0.00019 2.37473 116 H 16 S Val( 1S) 0.72991 -0.09186 117 H 16 S Ryd( 2S) 0.00050 0.47449 118 H 16 px Ryd( 2p) 0.00019 2.37473 119 H 16 py Ryd( 2p) 0.00019 2.37473 120 H 16 pz Ryd( 2p) 0.00012 2.35329 121 N 17 S Cor( 1S) 1.99950 -14.47985 122 N 17 S Val( 2S) 1.25396 -0.81919 123 N 17 S Ryd( 3S) 0.00062 1.57246 124 N 17 S Ryd( 4S) 0.00000 3.84387 125 N 17 px Val( 2p) 1.34528 -0.49705 126 N 17 px Ryd( 3p) 0.00024 0.77528 127 N 17 py Val( 2p) 1.34528 -0.49705 128 N 17 py Ryd( 3p) 0.00024 0.77528 129 N 17 pz Val( 2p) 1.34528 -0.49705 130 N 17 pz Ryd( 3p) 0.00024 0.77528 131 N 17 dxy Ryd( 3d) 0.00106 2.14100 132 N 17 dxz Ryd( 3d) 0.00106 2.14100 133 N 17 dyz Ryd( 3d) 0.00106 2.14100 134 N 17 dx2y2 Ryd( 3d) 0.00069 1.71261 135 N 17 dz2 Ryd( 3d) 0.00069 1.71261 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48346 1.99947 4.46951 0.01449 6.48346 H 2 0.26909 0.00000 0.72991 0.00100 0.73091 H 3 0.26909 0.00000 0.72991 0.00100 0.73091 H 4 0.26909 0.00000 0.72991 0.00100 0.73091 C 5 -0.48346 1.99947 4.46951 0.01449 6.48346 H 6 0.26909 0.00000 0.72991 0.00100 0.73091 H 7 0.26909 0.00000 0.72991 0.00100 0.73091 H 8 0.26909 0.00000 0.72991 0.00100 0.73091 C 9 -0.48346 1.99947 4.46951 0.01449 6.48346 H 10 0.26909 0.00000 0.72991 0.00100 0.73091 H 11 0.26909 0.00000 0.72991 0.00100 0.73091 H 12 0.26909 0.00000 0.72991 0.00100 0.73091 C 13 -0.48346 1.99947 4.46951 0.01449 6.48346 H 14 0.26909 0.00000 0.72991 0.00100 0.73091 H 15 0.26909 0.00000 0.72991 0.00100 0.73091 H 16 0.26909 0.00000 0.72991 0.00100 0.73091 N 17 -0.29519 1.99950 5.28978 0.00590 7.29519 ======================================================================= * Total * 1.00000 9.99736 31.92676 0.07588 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92676 ( 99.7711% of 32) Natural Minimal Basis 41.92412 ( 99.8193% of 42) Natural Rydberg Basis 0.07588 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82975 0.17025 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83240 ( 99.476% of 32) ================== ============================ Total Lewis 41.82975 ( 99.595% of 42) ----------------------------------------------------- Valence non-Lewis 0.12706 ( 0.303% of 42) Rydberg non-Lewis 0.04320 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17025 ( 0.405% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99119) 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 0.0245 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. (1.99119) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0245 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 3. (1.99119) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0245 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 4. (1.98454) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 5. (1.99119) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.5152 0.0245 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (1.99119) 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 -0.0245 -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. (1.99119) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0245 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (1.98454) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 9. (1.99119) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0245 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 10. (1.99119) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.5152 -0.0245 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 11. (1.99119) 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 0.0245 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. (1.98454) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 13. (1.99119) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0245 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 14. (1.99119) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.5152 -0.0245 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 15. (1.99119) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.4844 -0.0069 0.5152 -0.0245 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 16. (1.98454) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1723 -0.1755 0.1956 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0178 0.7748 0.2008 -0.1031 -0.0977 -0.0030 -0.1956 24. (0.00145) RY*( 3) C 1 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0071 -0.0253 0.3508 -0.0253 0.3508 -0.0253 0.3508 0.0759 0.0759 0.0759 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.90%)p 1.64( 60.45%)d 0.07( 2.65%) 0.0000 0.0160 0.5764 0.1911 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.49( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.74( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.60( 93.78%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 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 0.0295 -0.0199 0.0295 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 0.0295 0.0295 -0.0199 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 -0.0199 0.0295 0.0295 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 0.1723 -0.1755 -0.1956 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0178 0.7748 0.2008 0.1031 0.0977 -0.0030 -0.1956 46. (0.00145) RY*( 3) C 5 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0071 0.0253 -0.3508 0.0253 -0.3508 -0.0253 0.3508 0.0759 -0.0759 -0.0759 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.90%)p 1.64( 60.45%)d 0.07( 2.65%) 0.0000 0.0160 0.5764 0.1911 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.49( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.74( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.60( 93.78%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 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 -0.0295 0.0199 0.0295 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 -0.0295 -0.0295 -0.0199 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 0.0199 -0.0295 0.0295 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 0.1723 0.1755 0.1956 -0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0178 0.7748 0.2008 0.1031 -0.0977 0.0030 0.1956 68. (0.00145) RY*( 3) C 9 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0071 0.0253 -0.3508 -0.0253 0.3508 0.0253 -0.3508 -0.0759 0.0759 -0.0759 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.90%)p 1.64( 60.45%)d 0.07( 2.65%) 0.0000 0.0160 0.5764 0.1911 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.49( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.74( 93.78%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.60( 93.78%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 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 0.0199 0.0295 -0.0295 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 -0.0295 -0.0199 -0.0295 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 -0.0295 0.0295 0.0199 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1723 0.1755 -0.1956 0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0178 0.7748 0.2008 -0.1031 0.0977 0.0030 0.1956 90. (0.00145) RY*( 3) C 13 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0071 -0.0253 0.3508 0.0253 -0.3508 0.0253 -0.3508 -0.0759 -0.0759 0.0759 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.90%)p 1.64( 60.45%)d 0.07( 2.65%) 0.0000 0.0160 0.5764 0.1911 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.49( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.74( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.60( 93.78%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0199 -0.0295 -0.0295 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0295 0.0199 -0.0295 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0295 -0.0295 0.0199 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00069) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 111. (0.00069) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 112. (0.00062) RY*( 3) N 17 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.85%)d16.10( 94.15%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9703 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.85%)d16.10( 94.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2410 0.9703 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.85%)d16.10( 94.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2410 0.0000 0.0000 0.0000 0.9703 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.20%)d 0.06( 5.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9705 0.2409 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.20%)d 0.06( 5.80%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9705 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2409 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.20%)d 0.06( 5.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9705 0.0000 0.0000 0.0000 0.2409 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00458) 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 -0.0245 -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. (0.00458) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0245 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 122. (0.00458) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0245 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 123. (0.01802) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 124. (0.00458) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.5152 -0.0245 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00458) 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 0.0245 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. (0.00458) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0245 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01802) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 128. (0.00458) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0245 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 129. (0.00458) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.5152 0.0245 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 130. (0.00458) 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 -0.0245 -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. (0.01802) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 132. (0.00458) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0245 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 133. (0.00458) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.5152 0.0245 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 134. (0.00458) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5152 0.0245 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 135. (0.01802) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.94 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99119 -0.71140 131(v) 2. BD ( 1) C 1 - H 3 1.99119 -0.71140 127(v) 3. BD ( 1) C 1 - H 4 1.99119 -0.71140 135(v) 4. BD ( 1) C 1 - N 17 1.98454 -0.90676 45(v),125(v),129(v),132(v) 88(v),66(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99119 -0.71140 135(v) 6. BD ( 1) C 5 - H 7 1.99119 -0.71140 123(v) 7. BD ( 1) C 5 - H 8 1.99119 -0.71140 131(v) 8. BD ( 1) C 5 - N 17 1.98454 -0.90676 23(v),121(v),128(v),133(v) 66(v),88(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99119 -0.71140 127(v) 10. BD ( 1) C 9 - H 11 1.99119 -0.71140 123(v) 11. BD ( 1) C 9 - H 12 1.99119 -0.71140 135(v) 12. BD ( 1) C 9 - N 17 1.98454 -0.90676 89(v),120(v),126(v),134(v) 44(v),22(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99119 -0.71140 123(v) 14. BD ( 1) C 13 - H 15 1.99119 -0.71140 127(v) 15. BD ( 1) C 13 - H 16 1.99119 -0.71140 131(v) 16. BD ( 1) C 13 - N 17 1.98454 -0.90676 67(v),122(v),124(v),130(v) 22(v),44(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29153 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29153 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29153 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29153 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47999 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69097 23. RY*( 2) C 1 0.00304 0.69097 24. RY*( 3) C 1 0.00145 0.91409 25. RY*( 4) C 1 0.00027 0.83240 26. RY*( 5) C 1 0.00001 2.16134 27. RY*( 6) C 1 0.00001 2.16125 28. RY*( 7) C 1 0.00001 2.15997 29. RY*( 8) C 1 0.00001 1.83142 30. RY*( 9) C 1 0.00001 1.83141 31. RY*( 10) C 1 0.00000 3.88481 32. RY*( 1) H 2 0.00050 0.46978 33. RY*( 2) H 2 0.00006 2.17034 34. RY*( 3) H 2 0.00005 2.15984 35. RY*( 4) H 2 0.00000 2.77226 36. RY*( 1) H 3 0.00050 0.46978 37. RY*( 2) H 3 0.00006 2.17034 38. RY*( 3) H 3 0.00005 2.15984 39. RY*( 4) H 3 0.00000 2.77226 40. RY*( 1) H 4 0.00050 0.46978 41. RY*( 2) H 4 0.00006 2.17034 42. RY*( 3) H 4 0.00005 2.15984 43. RY*( 4) H 4 0.00000 2.77226 44. RY*( 1) C 5 0.00304 0.69097 45. RY*( 2) C 5 0.00304 0.69097 46. RY*( 3) C 5 0.00145 0.91409 47. RY*( 4) C 5 0.00027 0.83240 48. RY*( 5) C 5 0.00001 2.16134 49. RY*( 6) C 5 0.00001 2.16125 50. RY*( 7) C 5 0.00001 2.15997 51. RY*( 8) C 5 0.00001 1.83142 52. RY*( 9) C 5 0.00001 1.83141 53. RY*( 10) C 5 0.00000 3.88481 54. RY*( 1) H 6 0.00050 0.46978 55. RY*( 2) H 6 0.00006 2.17034 56. RY*( 3) H 6 0.00005 2.15984 57. RY*( 4) H 6 0.00000 2.77226 58. RY*( 1) H 7 0.00050 0.46978 59. RY*( 2) H 7 0.00006 2.17034 60. RY*( 3) H 7 0.00005 2.15984 61. RY*( 4) H 7 0.00000 2.77226 62. RY*( 1) H 8 0.00050 0.46978 63. RY*( 2) H 8 0.00006 2.17034 64. RY*( 3) H 8 0.00005 2.15984 65. RY*( 4) H 8 0.00000 2.77226 66. RY*( 1) C 9 0.00304 0.69097 67. RY*( 2) C 9 0.00304 0.69097 68. RY*( 3) C 9 0.00145 0.91409 69. RY*( 4) C 9 0.00027 0.83240 70. RY*( 5) C 9 0.00001 2.16134 71. RY*( 6) C 9 0.00001 2.16125 72. RY*( 7) C 9 0.00001 2.15997 73. RY*( 8) C 9 0.00001 1.83142 74. RY*( 9) C 9 0.00001 1.83141 75. RY*( 10) C 9 0.00000 3.88481 76. RY*( 1) H 10 0.00050 0.46978 77. RY*( 2) H 10 0.00006 2.17034 78. RY*( 3) H 10 0.00005 2.15984 79. RY*( 4) H 10 0.00000 2.77226 80. RY*( 1) H 11 0.00050 0.46978 81. RY*( 2) H 11 0.00006 2.17034 82. RY*( 3) H 11 0.00005 2.15984 83. RY*( 4) H 11 0.00000 2.77226 84. RY*( 1) H 12 0.00050 0.46978 85. RY*( 2) H 12 0.00006 2.17034 86. RY*( 3) H 12 0.00005 2.15984 87. RY*( 4) H 12 0.00000 2.77226 88. RY*( 1) C 13 0.00304 0.69097 89. RY*( 2) C 13 0.00304 0.69097 90. RY*( 3) C 13 0.00145 0.91409 91. RY*( 4) C 13 0.00027 0.83240 92. RY*( 5) C 13 0.00001 2.16134 93. RY*( 6) C 13 0.00001 2.16125 94. RY*( 7) C 13 0.00001 2.15997 95. RY*( 8) C 13 0.00001 1.83142 96. RY*( 9) C 13 0.00001 1.83141 97. RY*( 10) C 13 0.00000 3.88481 98. RY*( 1) H 14 0.00050 0.46978 99. RY*( 2) H 14 0.00006 2.17034 100. RY*( 3) H 14 0.00005 2.15984 101. RY*( 4) H 14 0.00000 2.77226 102. RY*( 1) H 15 0.00050 0.46978 103. RY*( 2) H 15 0.00006 2.17034 104. RY*( 3) H 15 0.00005 2.15984 105. RY*( 4) H 15 0.00000 2.77226 106. RY*( 1) H 16 0.00050 0.46978 107. RY*( 2) H 16 0.00006 2.17034 108. RY*( 3) H 16 0.00005 2.15984 109. RY*( 4) H 16 0.00000 2.77226 110. RY*( 1) N 17 0.00069 1.71261 111. RY*( 2) N 17 0.00069 1.71261 112. RY*( 3) N 17 0.00062 1.57216 113. RY*( 4) N 17 0.00058 2.12320 114. RY*( 5) N 17 0.00058 2.12320 115. RY*( 6) N 17 0.00058 2.12320 116. RY*( 7) N 17 0.00022 0.79081 117. RY*( 8) N 17 0.00022 0.79081 118. RY*( 9) N 17 0.00022 0.79081 119. RY*( 10) N 17 0.00000 3.84388 120. BD*( 1) C 1 - H 2 0.00458 0.27791 121. BD*( 1) C 1 - H 3 0.00458 0.27791 122. BD*( 1) C 1 - H 4 0.00458 0.27791 123. BD*( 1) C 1 - N 17 0.01802 0.06137 124. BD*( 1) C 5 - H 6 0.00458 0.27791 125. BD*( 1) C 5 - H 7 0.00458 0.27791 126. BD*( 1) C 5 - H 8 0.00458 0.27791 127. BD*( 1) C 5 - N 17 0.01802 0.06137 128. BD*( 1) C 9 - H 10 0.00458 0.27791 129. BD*( 1) C 9 - H 11 0.00458 0.27791 130. BD*( 1) C 9 - H 12 0.00458 0.27791 131. BD*( 1) C 9 - N 17 0.01802 0.06137 132. BD*( 1) C 13 - H 14 0.00458 0.27791 133. BD*( 1) C 13 - H 15 0.00458 0.27791 134. BD*( 1) C 13 - H 16 0.00458 0.27791 135. BD*( 1) C 13 - N 17 0.01802 0.06137 ------------------------------- Total Lewis 41.82975 ( 99.5946%) Valence non-Lewis 0.12706 ( 0.3025%) Rydberg non-Lewis 0.04320 ( 0.1028%) ------------------------------- 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 -0.0006 -0.0002 35.6259 35.6259 35.6259 Low frequencies --- 215.5175 315.1186 315.1186 Diagonal vibrational polarizability: 1.3872944 1.3872944 1.3872944 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 -- 215.5175 315.0512 315.0512 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0276 0.0604 0.0604 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 -0.18 -0.03 0.18 3 1 -0.20 0.20 0.00 0.18 -0.18 0.00 0.18 -0.18 0.03 4 1 0.00 -0.20 0.20 -0.03 0.22 -0.21 0.00 0.15 -0.15 5 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 -0.02 -0.02 6 1 -0.20 0.00 -0.20 0.21 -0.03 0.21 -0.18 -0.03 -0.18 7 1 0.20 -0.20 0.00 -0.18 0.18 0.00 0.17 -0.18 -0.03 8 1 0.00 0.20 0.20 0.03 -0.21 -0.21 0.00 0.14 0.14 9 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.02 0.01 10 1 0.00 -0.20 -0.20 -0.03 -0.21 -0.21 0.00 -0.21 -0.21 11 1 -0.20 0.00 0.20 -0.21 -0.03 0.21 -0.24 0.03 0.24 12 1 0.20 0.20 0.00 0.18 0.18 0.00 0.24 0.25 0.02 13 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.02 -0.01 14 1 0.00 0.20 -0.20 0.03 0.22 -0.21 0.00 -0.21 0.21 15 1 0.20 0.00 0.20 0.22 0.03 0.21 -0.24 0.03 -0.24 16 1 -0.20 -0.20 0.00 -0.18 -0.18 0.00 0.24 0.25 -0.02 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 315.0512 363.3123 363.3123 Red. masses -- 1.0333 2.3575 2.3575 Frc consts -- 0.0604 0.1833 0.1833 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 0.21 0.00 -0.21 -0.17 0.01 0.17 0.01 0.30 0.00 3 1 -0.24 0.24 0.02 -0.09 0.10 0.25 -0.15 0.14 -0.16 4 1 -0.03 -0.24 0.24 -0.26 -0.08 0.07 -0.14 0.15 -0.15 5 6 -0.02 0.00 -0.01 0.13 -0.01 0.12 0.07 -0.14 -0.08 6 1 0.21 0.00 0.21 0.17 -0.01 0.17 -0.01 -0.30 0.00 7 1 -0.25 0.24 -0.02 0.09 -0.10 0.25 0.15 -0.14 -0.16 8 1 -0.03 -0.24 -0.24 0.26 0.08 0.07 0.14 -0.15 -0.15 9 6 0.02 0.00 -0.02 0.13 0.01 -0.12 0.07 0.14 0.08 10 1 0.03 -0.18 -0.19 0.26 -0.08 -0.07 0.14 0.15 0.15 11 1 -0.15 0.00 0.15 0.17 0.01 -0.17 -0.01 0.30 0.00 12 1 0.18 0.18 -0.03 0.09 0.10 -0.25 0.15 0.14 0.16 13 6 0.02 0.00 0.02 -0.13 -0.01 -0.12 -0.07 -0.14 0.08 14 1 0.03 -0.18 0.18 -0.26 0.08 -0.07 -0.14 -0.15 0.15 15 1 -0.14 0.00 -0.14 -0.17 -0.01 -0.17 0.01 -0.30 0.00 16 1 0.18 0.17 0.03 -0.09 -0.10 -0.25 -0.15 -0.14 0.16 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 457.5442 457.5442 457.5442 Red. masses -- 2.3730 2.3730 2.3730 Frc consts -- 0.2927 0.2927 0.2927 IR Inten -- 0.2620 0.2620 0.2620 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.15 0.06 0.08 -0.02 0.13 0.11 -0.01 -0.07 2 1 0.14 0.28 0.12 -0.03 -0.22 0.05 0.16 -0.07 -0.17 3 1 -0.01 0.15 -0.03 0.20 0.01 0.26 0.07 -0.15 -0.24 4 1 0.00 0.16 -0.01 0.12 -0.06 0.21 0.34 0.13 0.03 5 6 -0.09 -0.01 -0.09 0.12 0.02 -0.12 -0.03 -0.16 0.04 6 1 -0.17 -0.02 -0.16 0.04 -0.15 -0.04 -0.12 -0.33 0.13 7 1 -0.02 0.14 -0.30 0.20 0.01 -0.19 0.06 -0.16 -0.05 8 1 -0.29 -0.15 -0.03 0.19 0.01 -0.20 0.08 -0.15 -0.06 9 6 0.07 -0.16 0.06 -0.13 -0.02 -0.09 0.06 0.00 -0.12 10 1 -0.01 -0.16 -0.02 -0.26 0.01 -0.20 0.24 -0.14 -0.07 11 1 0.14 -0.29 0.12 -0.05 -0.21 0.03 0.16 -0.04 -0.17 12 1 -0.02 -0.15 -0.03 -0.21 -0.06 -0.12 -0.02 0.14 -0.34 13 6 -0.10 0.01 -0.09 -0.09 -0.06 0.09 -0.08 0.15 0.09 14 1 -0.30 0.15 -0.02 -0.20 -0.06 0.21 -0.02 0.14 0.04 15 1 -0.18 0.01 -0.16 0.02 -0.28 -0.02 -0.12 0.22 0.14 16 1 -0.03 -0.14 -0.29 -0.21 -0.06 0.20 -0.03 0.15 0.05 17 7 0.10 0.00 0.11 0.02 0.14 -0.03 -0.11 0.03 0.10 10 11 12 A1 T2 T2 Frequencies -- 735.3956 942.6153 942.6153 Red. masses -- 4.0389 2.6887 2.6887 Frc consts -- 1.2869 1.4075 1.4075 IR Inten -- 0.0000 21.4448 21.4448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.07 0.01 -0.04 0.12 0.14 0.14 2 1 -0.15 -0.13 -0.15 -0.17 -0.28 -0.24 0.07 0.00 0.04 3 1 -0.15 -0.15 -0.13 0.08 -0.09 0.01 0.11 0.06 0.04 4 1 -0.13 -0.15 -0.15 0.22 0.09 0.19 0.14 0.14 0.15 5 6 0.15 0.15 -0.15 -0.06 0.02 0.04 0.02 0.04 -0.10 6 1 0.15 0.13 -0.15 -0.19 -0.29 0.24 0.16 0.09 -0.01 7 1 0.15 0.15 -0.13 0.11 -0.06 -0.05 -0.12 -0.17 0.24 8 1 0.13 0.15 -0.15 0.21 0.08 -0.19 0.22 0.23 -0.12 9 6 0.15 -0.15 0.15 0.10 -0.08 0.13 0.04 -0.11 0.06 10 1 0.13 -0.15 0.15 0.07 -0.15 0.03 0.21 -0.11 0.23 11 1 0.15 -0.13 0.15 0.22 -0.21 0.15 -0.11 0.22 -0.14 12 1 0.15 -0.15 0.13 -0.08 0.03 -0.13 0.18 -0.03 0.11 13 6 -0.15 0.15 0.15 0.11 -0.09 -0.14 -0.06 -0.01 -0.02 14 1 -0.13 0.15 0.15 0.06 -0.14 -0.04 0.29 -0.20 -0.19 15 1 -0.15 0.13 0.15 0.21 -0.20 -0.15 -0.02 0.13 0.18 16 1 -0.15 0.15 0.13 -0.05 0.00 0.10 -0.05 0.20 0.17 17 7 0.00 0.00 0.00 -0.12 0.20 0.02 -0.18 -0.09 -0.12 13 14 15 T2 T1 T1 Frequencies -- 942.6153 1079.9041 1079.9041 Red. masses -- 2.6887 1.1939 1.1939 Frc consts -- 1.4075 0.8203 0.8203 IR Inten -- 21.4448 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.04 0.00 0.05 -0.05 0.05 -0.05 0.00 2 1 0.16 0.12 0.00 -0.22 -0.23 -0.11 0.11 0.23 0.22 3 1 -0.21 -0.22 -0.30 0.22 0.11 0.23 -0.11 0.11 0.00 4 1 0.16 0.18 0.04 0.00 -0.11 0.11 -0.23 -0.11 -0.22 5 6 0.13 0.14 -0.11 0.00 0.05 0.05 -0.05 0.05 0.00 6 1 0.01 -0.03 -0.06 -0.22 -0.23 0.11 -0.11 -0.23 0.22 7 1 0.18 0.17 -0.18 0.22 0.11 -0.23 0.11 -0.11 0.00 8 1 0.02 0.03 -0.10 0.00 -0.11 -0.11 0.23 0.11 -0.22 9 6 -0.10 0.06 -0.02 0.00 -0.05 -0.05 0.05 0.05 0.00 10 1 0.22 -0.16 0.09 0.00 0.11 0.11 -0.23 0.11 -0.22 11 1 0.02 0.05 -0.13 -0.22 0.23 -0.11 0.11 -0.23 0.22 12 1 -0.15 0.24 -0.25 0.22 -0.11 0.23 -0.11 -0.11 0.00 13 6 0.07 -0.12 -0.05 0.00 -0.05 0.05 -0.05 -0.05 0.00 14 1 0.07 -0.01 -0.15 0.00 0.11 -0.11 0.23 -0.11 -0.22 15 1 -0.13 0.19 0.08 -0.22 0.23 0.11 -0.11 0.23 0.22 16 1 0.24 -0.15 -0.23 0.22 -0.11 -0.23 0.11 0.11 0.00 17 7 -0.10 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1079.9041 1187.3851 1187.3851 Red. masses -- 1.1939 1.3020 1.3020 Frc consts -- 0.8203 1.0815 1.0815 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.05 -0.03 0.07 -0.04 0.06 -0.01 -0.05 2 1 0.11 0.00 -0.11 -0.21 -0.25 -0.18 -0.09 0.03 0.13 3 1 -0.11 -0.22 -0.23 0.21 0.02 0.15 0.09 0.22 0.20 4 1 0.23 0.22 0.11 0.10 -0.02 0.18 -0.23 -0.22 -0.13 5 6 -0.05 0.00 -0.05 0.03 -0.07 -0.04 -0.06 0.01 -0.05 6 1 0.11 0.00 0.11 0.21 0.25 -0.18 0.09 -0.03 0.13 7 1 -0.11 -0.22 0.23 -0.21 -0.02 0.15 -0.09 -0.22 0.20 8 1 0.23 0.22 -0.11 -0.10 0.02 0.18 0.23 0.22 -0.13 9 6 0.05 0.00 -0.05 0.03 0.07 0.04 -0.06 -0.01 0.05 10 1 -0.23 0.22 -0.11 -0.10 -0.02 -0.18 0.23 -0.22 0.13 11 1 -0.11 0.00 0.11 0.21 -0.25 0.18 0.09 0.03 -0.13 12 1 0.11 -0.22 0.23 -0.21 0.02 -0.15 -0.09 0.22 -0.20 13 6 0.05 0.00 0.05 -0.03 -0.07 0.04 0.06 0.01 0.05 14 1 -0.23 0.22 0.11 0.10 0.02 -0.18 -0.23 0.22 0.13 15 1 -0.11 0.00 -0.11 -0.21 0.25 0.18 -0.09 -0.03 -0.13 16 1 0.11 -0.22 -0.23 0.21 -0.02 -0.15 0.09 -0.22 -0.20 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.2970 1305.2970 1305.2970 Red. masses -- 2.0706 2.0706 2.0706 Frc consts -- 2.0786 2.0786 2.0786 IR Inten -- 1.0620 1.0620 1.0620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.09 -0.04 0.09 -0.01 0.07 0.01 0.04 2 1 0.25 0.06 -0.13 -0.14 -0.23 -0.24 0.02 0.03 0.09 3 1 -0.16 -0.25 -0.23 0.23 -0.14 0.03 -0.09 0.06 -0.06 4 1 0.16 0.29 -0.01 0.13 0.00 0.26 -0.13 -0.04 -0.12 5 6 -0.04 0.00 0.07 -0.04 0.09 0.01 0.08 0.02 0.07 6 1 -0.12 -0.04 0.02 -0.15 -0.24 0.24 -0.22 -0.04 -0.17 7 1 0.14 0.05 -0.14 0.23 -0.13 -0.04 0.10 0.26 -0.19 8 1 0.05 -0.08 -0.10 0.13 -0.01 -0.27 -0.20 -0.28 0.05 9 6 -0.06 -0.01 0.08 -0.02 0.09 0.02 0.07 0.04 0.05 10 1 0.18 -0.26 0.08 0.02 -0.12 -0.15 -0.16 0.00 -0.23 11 1 0.18 0.02 -0.20 0.19 -0.20 0.09 0.11 -0.14 0.18 12 1 -0.07 0.27 -0.21 -0.19 0.01 -0.08 -0.21 -0.10 -0.09 13 6 -0.04 -0.04 0.08 -0.02 0.09 -0.01 0.09 0.03 0.06 14 1 0.08 0.11 -0.19 0.01 -0.11 0.15 -0.23 0.24 0.16 15 1 -0.18 0.13 0.09 0.18 -0.19 -0.10 -0.13 -0.07 -0.26 16 1 0.22 -0.02 -0.17 -0.18 0.00 0.07 -0.01 -0.29 -0.16 17 7 0.11 0.04 -0.19 0.07 -0.21 0.00 -0.18 -0.06 -0.12 22 23 24 T2 T2 T2 Frequencies -- 1455.7082 1455.7082 1455.7082 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4263 1.4263 1.4263 IR Inten -- 5.8872 5.8872 5.8872 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 0.15 0.16 0.33 0.06 0.08 0.14 -0.11 -0.08 -0.21 4 1 0.34 0.17 0.15 0.12 0.04 0.06 -0.21 -0.09 -0.11 5 6 0.01 0.01 0.00 -0.04 -0.05 0.04 0.03 0.02 -0.02 6 1 -0.06 -0.08 0.02 0.17 0.37 -0.18 -0.08 -0.17 0.07 7 1 -0.03 -0.02 0.06 0.16 0.18 -0.36 -0.11 -0.07 0.19 8 1 -0.08 -0.06 0.03 0.36 0.17 -0.16 -0.19 -0.08 0.11 9 6 -0.04 0.04 -0.03 0.00 0.01 -0.01 -0.03 0.03 -0.04 10 1 0.31 -0.16 0.13 0.03 -0.01 0.01 0.27 -0.11 0.14 11 1 0.16 -0.32 0.15 0.00 -0.05 0.04 0.12 -0.26 0.12 12 1 0.13 -0.15 0.30 0.01 -0.04 0.05 0.14 -0.12 0.27 13 6 0.02 -0.01 -0.01 -0.03 0.04 0.03 -0.04 0.03 0.04 14 1 -0.11 0.07 0.04 0.27 -0.14 -0.12 0.29 -0.12 -0.15 15 1 -0.07 0.10 0.03 0.13 -0.29 -0.14 0.13 -0.28 -0.13 16 1 -0.05 0.03 0.09 0.12 -0.15 -0.28 0.15 -0.13 -0.29 17 7 -0.02 0.00 -0.04 -0.04 -0.01 0.02 -0.01 0.04 0.00 25 26 27 T1 T1 T1 Frequencies -- 1489.7677 1489.7677 1489.7677 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 -0.07 0.19 0.14 0.19 -0.07 0.14 0.25 -0.25 0.00 4 1 0.00 0.26 -0.26 -0.14 0.07 -0.18 -0.14 -0.19 0.07 5 6 0.00 -0.02 -0.02 -0.02 0.00 -0.02 0.02 -0.02 0.00 6 1 0.07 -0.14 0.19 0.25 0.00 0.25 -0.19 -0.14 -0.07 7 1 -0.07 0.19 -0.14 0.19 -0.07 -0.14 -0.25 0.25 0.00 8 1 0.00 0.25 0.26 -0.14 0.07 0.19 0.14 0.19 0.07 9 6 0.00 0.02 0.02 0.02 0.00 -0.02 -0.02 -0.02 0.00 10 1 0.00 -0.25 -0.25 0.14 0.07 0.19 -0.14 0.19 0.07 11 1 0.07 0.14 -0.18 -0.25 0.00 0.26 0.19 -0.14 -0.07 12 1 -0.07 -0.19 0.14 -0.19 -0.07 -0.14 0.25 0.25 0.00 13 6 0.00 0.02 -0.02 0.02 0.00 0.02 0.02 0.02 0.00 14 1 0.00 -0.25 0.25 0.14 0.07 -0.19 0.14 -0.19 0.07 15 1 0.07 0.14 0.19 -0.26 0.00 -0.26 -0.19 0.14 -0.07 16 1 -0.07 -0.19 -0.14 -0.19 -0.07 0.14 -0.25 -0.25 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1504.0930 1504.0930 1509.2350 Red. masses -- 1.0343 1.0343 1.1745 Frc consts -- 1.3786 1.3786 1.5762 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 -0.04 0.11 0.24 0.11 3 1 0.16 -0.02 0.16 -0.21 0.26 0.06 0.11 0.11 0.24 4 1 -0.13 0.10 -0.22 0.11 0.24 -0.15 0.24 0.11 0.11 5 6 0.02 0.00 0.02 -0.01 0.02 0.01 0.04 0.04 -0.04 6 1 -0.23 0.03 -0.26 0.12 0.17 -0.04 -0.11 -0.24 0.11 7 1 -0.16 0.02 0.16 0.21 -0.26 0.06 -0.11 -0.11 0.24 8 1 0.13 -0.10 -0.22 -0.11 -0.24 -0.15 -0.24 -0.11 0.11 9 6 0.02 0.00 -0.02 -0.01 -0.02 -0.01 0.04 -0.04 0.04 10 1 0.13 0.10 0.22 -0.11 0.24 0.15 -0.24 0.11 -0.11 11 1 -0.23 -0.03 0.26 0.12 -0.17 0.04 -0.11 0.24 -0.11 12 1 -0.16 -0.02 -0.16 0.21 0.26 -0.06 -0.11 0.11 -0.24 13 6 -0.02 0.00 -0.02 0.01 0.02 -0.01 -0.04 0.04 0.04 14 1 -0.13 -0.10 0.22 0.11 -0.24 0.15 0.24 -0.11 -0.11 15 1 0.23 0.03 0.26 -0.12 0.17 0.04 0.11 -0.24 -0.11 16 1 0.16 0.02 -0.16 -0.21 -0.26 -0.06 0.11 -0.11 -0.24 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1534.5366 1534.5366 1534.5366 Red. masses -- 1.0577 1.0577 1.0577 Frc consts -- 1.4675 1.4675 1.4675 IR Inten -- 53.1579 53.1579 53.1579 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.02 -0.01 0.00 0.01 -0.01 -0.01 2 1 -0.16 0.14 0.30 -0.21 -0.13 0.09 -0.17 -0.12 0.05 3 1 -0.06 -0.15 -0.23 -0.24 0.21 -0.03 -0.20 0.18 -0.02 4 1 0.08 -0.24 0.31 0.17 0.16 0.00 0.13 0.13 -0.02 5 6 -0.01 0.00 0.00 0.01 -0.02 -0.01 0.02 -0.01 0.01 6 1 0.09 -0.01 0.10 -0.05 -0.22 0.16 -0.30 -0.05 -0.25 7 1 0.07 -0.02 -0.06 -0.15 0.29 -0.15 -0.26 0.11 0.16 8 1 -0.07 0.02 0.09 0.08 0.31 0.24 0.20 0.01 -0.18 9 6 0.02 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.01 0.00 10 1 0.18 -0.03 0.14 0.01 0.27 0.28 0.14 -0.15 -0.03 11 1 -0.25 0.05 0.21 -0.06 -0.18 0.23 -0.17 0.13 0.05 12 1 -0.23 -0.12 -0.12 0.04 0.22 -0.19 -0.21 -0.19 -0.01 13 6 0.00 0.02 -0.01 -0.01 0.00 0.01 0.02 0.01 0.01 14 1 0.03 -0.29 0.26 -0.09 0.12 -0.03 0.21 -0.02 -0.17 15 1 0.00 0.20 0.19 0.09 -0.09 0.01 -0.30 0.06 -0.25 16 1 -0.10 -0.25 -0.17 0.12 0.14 0.01 -0.27 -0.12 0.16 17 7 0.02 0.03 -0.04 0.01 -0.04 -0.02 0.05 0.00 0.02 34 35 36 T2 T2 T2 Frequencies -- 3088.7524 3088.7524 3088.7524 Red. masses -- 1.0301 1.0301 1.0301 Frc consts -- 5.7901 5.7901 5.7901 IR Inten -- 1.0652 1.0652 1.0652 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 -0.16 0.17 -0.16 -0.17 0.18 -0.17 3 1 0.16 0.16 -0.17 -0.16 -0.16 0.17 -0.17 -0.17 0.18 4 1 -0.18 0.17 0.17 0.17 -0.16 -0.16 0.18 -0.17 -0.17 5 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 6 1 0.16 -0.17 -0.16 0.17 -0.18 -0.17 -0.16 0.17 0.16 7 1 0.16 0.16 0.17 0.17 0.17 0.18 -0.15 -0.15 -0.16 8 1 -0.18 0.17 -0.17 -0.18 0.17 -0.17 0.16 -0.15 0.15 9 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 10 1 -0.17 -0.16 0.16 0.18 0.17 -0.17 -0.17 -0.16 0.16 11 1 0.16 0.17 0.16 -0.17 -0.18 -0.17 0.16 0.17 0.16 12 1 0.16 -0.16 -0.17 -0.17 0.17 0.18 0.16 -0.16 -0.17 13 6 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 14 1 -0.17 -0.17 -0.17 -0.16 -0.15 -0.15 -0.18 -0.17 -0.17 15 1 0.16 0.17 -0.16 0.15 0.16 -0.15 0.17 0.18 -0.17 16 1 0.16 -0.16 0.17 0.16 -0.16 0.17 0.17 -0.17 0.18 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.9088 3190.6294 3190.6294 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8291 6.6502 6.6502 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 0.01 0.00 -0.01 3 1 0.16 0.16 -0.17 -0.20 -0.20 0.21 -0.20 -0.20 0.21 4 1 -0.17 0.16 0.16 0.00 0.01 0.00 -0.21 0.20 0.20 5 6 0.01 0.01 -0.01 0.00 0.03 0.03 0.03 0.00 0.03 6 1 -0.16 0.17 0.16 0.20 -0.21 -0.20 0.00 0.00 0.01 7 1 -0.16 -0.16 -0.17 -0.20 -0.20 -0.21 -0.20 -0.20 -0.21 8 1 0.17 -0.16 0.16 0.00 0.01 0.00 -0.21 0.20 -0.20 9 6 0.01 -0.01 0.01 0.00 -0.03 -0.03 -0.03 0.00 0.03 10 1 0.17 0.16 -0.16 0.00 0.00 -0.01 0.21 0.20 -0.20 11 1 -0.16 -0.17 -0.16 0.20 0.21 0.20 -0.01 0.00 0.01 12 1 -0.16 0.16 0.17 -0.20 0.20 0.21 0.20 -0.20 -0.21 13 6 -0.01 0.01 0.01 0.00 -0.03 0.03 -0.03 0.00 -0.03 14 1 -0.17 -0.16 -0.16 0.00 0.00 0.01 0.21 0.20 0.20 15 1 0.16 0.17 -0.16 0.20 0.21 -0.20 -0.01 0.00 0.00 16 1 0.16 -0.16 0.17 -0.20 0.20 -0.21 0.20 -0.20 0.21 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3190.6294 3191.4653 3191.4653 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6502 6.6611 6.6611 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 0.00 -0.01 0.00 0.19 0.20 -0.21 -0.13 -0.12 0.13 4 1 -0.21 0.20 0.20 0.21 -0.21 -0.20 0.11 -0.10 -0.11 5 6 -0.03 0.03 0.00 0.03 0.00 0.03 0.02 -0.04 -0.02 6 1 0.20 -0.21 -0.20 0.00 0.01 0.01 -0.23 0.24 0.23 7 1 -0.01 0.00 0.00 -0.19 -0.20 -0.21 0.13 0.12 0.13 8 1 0.21 -0.20 0.20 -0.21 0.21 -0.20 -0.11 0.10 -0.11 9 6 0.03 0.03 0.00 0.03 0.00 -0.03 0.02 0.04 0.02 10 1 -0.21 -0.20 0.20 -0.21 -0.21 0.20 -0.11 -0.10 0.11 11 1 -0.20 -0.21 -0.20 0.00 -0.01 -0.01 -0.23 -0.24 -0.23 12 1 0.01 0.00 0.00 -0.19 0.20 0.21 0.13 -0.12 -0.13 13 6 -0.03 -0.03 0.00 -0.03 0.00 -0.03 -0.02 -0.04 0.02 14 1 0.21 0.20 0.20 0.21 0.21 0.20 0.11 0.10 0.11 15 1 0.20 0.21 -0.20 0.00 0.01 -0.01 0.23 0.24 -0.23 16 1 0.00 -0.01 0.00 0.19 -0.20 0.21 -0.13 0.12 -0.13 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3195.5834 3195.5834 3195.5834 Red. masses -- 1.1087 1.1087 1.1087 Frc consts -- 6.6709 6.6709 6.6709 IR Inten -- 0.7812 0.7812 0.7812 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 0.10 -0.11 0.11 0.13 -0.13 0.12 -0.23 0.24 -0.23 3 1 0.12 0.13 -0.13 -0.22 -0.22 0.23 0.12 0.11 -0.12 4 1 0.24 -0.23 -0.23 -0.11 0.12 0.11 -0.13 0.12 0.13 5 6 -0.04 0.02 -0.02 -0.02 -0.02 -0.04 0.02 -0.04 -0.02 6 1 0.11 -0.12 -0.12 -0.12 0.12 0.11 -0.23 0.24 0.23 7 1 0.11 0.12 0.12 0.23 0.23 0.25 0.12 0.11 0.12 8 1 0.23 -0.22 0.22 0.13 -0.13 0.12 -0.13 0.12 -0.13 9 6 -0.04 -0.02 0.02 0.02 -0.02 -0.04 -0.02 -0.04 -0.02 10 1 0.25 0.23 -0.23 -0.11 -0.11 0.10 0.12 0.11 -0.12 11 1 0.11 0.12 0.12 0.13 0.13 0.12 0.22 0.24 0.22 12 1 0.12 -0.13 -0.13 -0.22 0.22 0.24 -0.12 0.12 0.12 13 6 -0.04 -0.02 -0.02 -0.02 0.02 -0.04 -0.02 -0.04 0.02 14 1 0.24 0.23 0.23 0.13 0.13 0.12 0.12 0.11 0.12 15 1 0.12 0.13 -0.13 -0.12 -0.12 0.11 0.23 0.24 -0.23 16 1 0.10 -0.11 0.11 0.23 -0.23 0.24 -0.13 0.12 -0.13 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.97027 390.97027 390.97027 X 0.00000 -0.26073 0.96541 Y 0.00000 0.96541 0.26073 Z 1.00000 0.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22154 0.22154 0.22154 Rotational constants (GHZ): 4.61606 4.61606 4.61606 Zero-point vibrational energy 431940.0 (Joules/Mol) 103.23615 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 310.08 453.29 453.29 453.29 522.72 (Kelvin) 522.72 658.30 658.30 658.30 1058.07 1356.21 1356.21 1356.21 1553.74 1553.74 1553.74 1708.38 1708.38 1878.03 1878.03 1878.03 2094.44 2094.44 2094.44 2143.44 2143.44 2143.44 2164.05 2164.05 2171.45 2207.85 2207.85 2207.85 4444.02 4444.02 4444.02 4454.32 4590.60 4590.60 4590.60 4591.80 4591.80 4597.73 4597.73 4597.73 Zero-point correction= 0.164517 (Hartree/Particle) Thermal correction to Energy= 0.171004 Thermal correction to Enthalpy= 0.171948 Thermal correction to Gibbs Free Energy= 0.138140 Sum of electronic and zero-point Energies= -214.016810 Sum of electronic and thermal Energies= -214.010323 Sum of electronic and thermal Enthalpies= -214.009379 Sum of electronic and thermal Free Energies= -214.043187 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.307 24.610 71.155 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.656 Vibrational 105.529 18.648 11.674 Vibration 1 0.645 1.817 1.996 Vibration 2 0.702 1.645 1.336 Vibration 3 0.702 1.645 1.336 Vibration 4 0.702 1.645 1.336 Vibration 5 0.737 1.548 1.108 Vibration 6 0.737 1.548 1.108 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 0.288408D-63 -63.539993 -146.306240 Total V=0 0.135687D+13 12.132539 27.936204 Vib (Bot) 0.157750D-74 -74.802029 -172.238038 Vib (Bot) 1 0.919517D+00 -0.036440 -0.083906 Vib (Bot) 2 0.598428D+00 -0.222988 -0.513450 Vib (Bot) 3 0.598428D+00 -0.222988 -0.513450 Vib (Bot) 4 0.598428D+00 -0.222988 -0.513450 Vib (Bot) 5 0.503383D+00 -0.298102 -0.686404 Vib (Bot) 6 0.503383D+00 -0.298102 -0.686404 Vib (Bot) 7 0.372495D+00 -0.428879 -0.987531 Vib (Bot) 8 0.372495D+00 -0.428879 -0.987531 Vib (Bot) 9 0.372495D+00 -0.428879 -0.987531 Vib (V=0) 0.742169D+01 0.870503 2.004406 Vib (V=0) 1 0.154667D+01 0.189397 0.436102 Vib (V=0) 2 0.127982D+01 0.107148 0.246718 Vib (V=0) 3 0.127982D+01 0.107148 0.246718 Vib (V=0) 4 0.127982D+01 0.107148 0.246718 Vib (V=0) 5 0.120950D+01 0.082607 0.190209 Vib (V=0) 6 0.120950D+01 0.082607 0.190209 Vib (V=0) 7 0.112350D+01 0.050573 0.116449 Vib (V=0) 8 0.112350D+01 0.050573 0.116449 Vib (V=0) 9 0.112350D+01 0.050573 0.116449 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.729257D+04 3.862881 8.894612 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000074746 2 1 -0.000017336 0.000010009 0.000000501 3 1 0.000000000 -0.000020018 0.000000501 4 1 0.000017336 0.000010009 0.000000501 5 6 0.000000000 0.000070472 0.000024915 6 1 0.000017336 0.000002864 -0.000009604 7 1 0.000000000 -0.000007145 0.000018706 8 1 -0.000017336 0.000002864 -0.000009604 9 6 0.000061030 -0.000035236 0.000024915 10 1 -0.000006188 -0.000016445 -0.000009604 11 1 -0.000006188 0.000003573 0.000018706 12 1 0.000011148 0.000013581 -0.000009604 13 6 -0.000061030 -0.000035236 0.000024915 14 1 0.000006188 0.000003573 0.000018706 15 1 0.000006188 -0.000016445 -0.000009604 16 1 -0.000011148 0.000013581 -0.000009604 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074746 RMS 0.000023077 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 --- 0.00177 0.00398 0.00398 0.00398 0.01090 Eigenvalues --- 0.01090 0.01728 0.01728 0.01728 0.05310 Eigenvalues --- 0.06412 0.06412 0.06412 0.06912 0.06912 Eigenvalues --- 0.06912 0.07929 0.07929 0.10848 0.10848 Eigenvalues --- 0.10848 0.11250 0.11250 0.11250 0.13276 Eigenvalues --- 0.13276 0.19518 0.19518 0.19518 0.23876 Eigenvalues --- 0.42323 0.42323 0.42323 0.61518 0.66926 Eigenvalues --- 0.66926 0.66926 0.77956 0.77956 0.77956 Eigenvalues --- 0.90670 0.90670 0.90670 0.94151 0.94151 Angle between quadratic step and forces= 35.65 degrees. ClnCor: largest displacement from symmetrization is 2.09D-11 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.53D-15 for atom 15. 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 2.85280 -0.00007 0.00000 -0.00028 -0.00028 2.85253 X2 1.68781 -0.00002 0.00000 -0.00009 -0.00009 1.68772 Y2 -0.97446 0.00001 0.00000 0.00005 0.00005 -0.97441 Z2 3.52028 0.00000 0.00000 -0.00013 -0.00013 3.52015 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 1.94891 -0.00002 0.00000 -0.00010 -0.00010 1.94881 Z3 3.52028 0.00000 0.00000 -0.00013 -0.00013 3.52015 X4 -1.68781 0.00002 0.00000 0.00009 0.00009 -1.68772 Y4 -0.97446 0.00001 0.00000 0.00005 0.00005 -0.97441 Z4 3.52028 0.00000 0.00000 -0.00013 -0.00013 3.52015 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.68965 0.00007 0.00000 0.00026 0.00026 -2.68939 Z5 -0.95093 0.00002 0.00000 0.00009 0.00009 -0.95084 X6 -1.68781 0.00002 0.00000 0.00009 0.00009 -1.68772 Y6 -3.64377 0.00000 0.00000 0.00014 0.00014 -3.64364 Z6 -0.25470 -0.00001 0.00000 0.00000 0.00000 -0.25471 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -2.66932 -0.00001 0.00000 0.00009 0.00009 -2.66923 Z7 -3.01088 0.00002 0.00000 0.00014 0.00014 -3.01074 X8 1.68781 -0.00002 0.00000 -0.00009 -0.00009 1.68772 Y8 -3.64377 0.00000 0.00000 0.00014 0.00014 -3.64364 Z8 -0.25470 -0.00001 0.00000 0.00000 0.00000 -0.25471 X9 -2.32930 0.00006 0.00000 0.00023 0.00023 -2.32908 Y9 1.34482 -0.00004 0.00000 -0.00013 -0.00013 1.34469 Z9 -0.95093 0.00002 0.00000 0.00009 0.00009 -0.95084 X10 -2.31170 -0.00001 0.00000 0.00008 0.00008 -2.31162 Y10 3.28357 -0.00002 0.00000 -0.00014 -0.00014 3.28343 Z10 -0.25470 -0.00001 0.00000 0.00000 0.00000 -0.25471 X11 -2.31170 -0.00001 0.00000 0.00008 0.00008 -2.31162 Y11 1.33466 0.00000 0.00000 -0.00004 -0.00004 1.33461 Z11 -3.01088 0.00002 0.00000 0.00014 0.00014 -3.01074 X12 -3.99951 0.00001 0.00000 0.00016 0.00016 -3.99934 Y12 0.36020 0.00001 0.00000 0.00001 0.00001 0.36021 Z12 -0.25470 -0.00001 0.00000 0.00000 0.00000 -0.25471 X13 2.32930 -0.00006 0.00000 -0.00023 -0.00023 2.32908 Y13 1.34482 -0.00004 0.00000 -0.00013 -0.00013 1.34469 Z13 -0.95093 0.00002 0.00000 0.00009 0.00009 -0.95084 X14 2.31170 0.00001 0.00000 -0.00008 -0.00008 2.31162 Y14 1.33466 0.00000 0.00000 -0.00004 -0.00004 1.33461 Z14 -3.01088 0.00002 0.00000 0.00014 0.00014 -3.01074 X15 2.31170 0.00001 0.00000 -0.00008 -0.00008 2.31162 Y15 3.28357 -0.00002 0.00000 -0.00014 -0.00014 3.28343 Z15 -0.25470 -0.00001 0.00000 0.00000 0.00000 -0.25471 X16 3.99951 -0.00001 0.00000 -0.00016 -0.00016 3.99934 Y16 0.36020 0.00001 0.00000 0.00001 0.00001 0.36021 Z16 -0.25470 -0.00001 0.00000 0.00000 0.00000 -0.25471 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-5.290615D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-035|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| ZCJ17|09-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity||N(CH3)+ freq||1,1|C,0.0000000004,-0.0000000023,1.50963816|H,0 .8931501108,-0.5156604587,1.86285355|H,0.0000000002,1.0313209105,1.862 8535511|H,-0.8931501094,-0.5156604592,1.8628535505|C,0.0000000003,-1.4 233005079,-0.5032127208|H,-0.8931501095,-1.928201991,-0.1347818436|H,0 .,-1.4125415334,-1.5932898658|H,0.8931501107,-1.9282019905,-0.13478184 41|C,-1.2326143965,0.7116502519,-0.5032127192|H,-1.223296852,1.7375916 777,-0.1347818414|H,-1.2232968521,0.7062707656,-1.5932898643|H,-2.1164 469616,0.190610308,-0.134781842|C,1.2326143957,0.7116502527,-0.5032127 199|H,1.2232968508,0.7062707664,-1.593289865|H,1.2232968508,1.73759167 85,-0.1347818421|H,2.1164469614,0.1906103094,-0.1347818433|N,0.,-0.000 0000014,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-214.1813269|RMSD=2 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File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 13:30:55 2019.